From 6f0fbb1f4f7e86ffccd73e39a5c8049d528e4f3a Mon Sep 17 00:00:00 2001 From: Chang Liu Date: Mon, 26 Jan 2026 15:37:14 +0800 Subject: [PATCH 1/3] fix base value for even k recursion in grid_ik fix the problem in issue 1233 https://github.com/nwchemgit/nwchem/issues/1233#issue-3854751518 --- src/nwdft/grid/grid_rtrunc.F | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/src/nwdft/grid/grid_rtrunc.F b/src/nwdft/grid/grid_rtrunc.F index 18cc7d72ba..fc2a3f6ad2 100644 --- a/src/nwdft/grid/grid_rtrunc.F +++ b/src/nwdft/grid/grid_rtrunc.F @@ -246,8 +246,10 @@ c if (ilo .eq. 0) then dexpo=sqrt(alpha)*r if(dexpo.gt.40d0) then + valexp=0d0 value=0d0 else + valexp=exp(-alpha*r*r) #if defined(WIN32) ||defined(LINUX) value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)* $ derfc(dexpo) @@ -256,13 +258,14 @@ c $ erfc(dexpo) #endif endif - endif - if(alpha*r*r.gt.500d0) then - valexp=0d0 - value =0d0 else - valexp=exp(-alpha*r*r) - value =valexp/(2.0d0*alpha) + if(alpha*r*r.gt.500d0) then + valexp=0d0 + value =0d0 + else + valexp=exp(-alpha*r*r) + value =valexp/(2.0d0*alpha) + endif endif c do i = ilo+2,k,2 From 49f80216d7679499c1a14ee456a00d8177597a35 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 26 Jan 2026 16:34:39 -0800 Subject: [PATCH 2/3] output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32 --- QA/tests/bse_ethene/bse_ethene.out | 3324 +++++++++++----------- QA/tests/dft_he2p_wb97/dft_he2p_wb97.out | 1502 +++++----- QA/tests/dft_ncap/dft_ncap.out | 1983 +++++++------ QA/tests/tddft_ac_co/tddft_ac_co.out | 1657 +++++++---- 4 files changed, 4515 insertions(+), 3951 deletions(-) diff --git a/QA/tests/bse_ethene/bse_ethene.out b/QA/tests/bse_ethene/bse_ethene.out index a1bd39b437..d9afd86c3a 100644 --- a/QA/tests/bse_ethene/bse_ethene.out +++ b/QA/tests/bse_ethene/bse_ethene.out @@ -1,27 +1,27 @@ - argument 1 = /people/meji656/calculations/bse/QA/ethene.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/bse_ethene/bse_ethene.nw NWChem w/ OpenMP: maximum threads = 1 - - - Northwest Computational Chemistry Package (NWChem) 7.3.0 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2025 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 -------------- @@ -37,21 +37,21 @@ Job information --------------- - hostname = dc005 - program = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem - date = Thu Oct 16 11:04:26 2025 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 16:12:14 2026 - compiled = Thu_Oct_16_11:01:30_2025 - source = /qfs/people/meji656/software/nwchem.bse - nwchem branch = 7.3.0 - nwchem revision = v7.2.0-beta1-1624-g0dc011d0a0 + compiled = Mon_Jan_26_16:08:21_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 ga revision = 5.9.2 - use scalapack = F - input = /people/meji656/calculations/bse/QA/ethene.nw - prefix = ethene. - data base = ./ethene.db + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/bse_ethene/bse_ethene.nw + prefix = bse_ethene. + data base = ./bse_ethene.db status = startup - nproc = 7 + nproc = 4 time left = -1s @@ -69,17 +69,17 @@ Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ethene BSE ---------- @@ -91,15 +91,15 @@ ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + 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 H 1.0000 0.92327400 1.23828900 0.00000000 @@ -108,13 +108,13 @@ 4 H 1.0000 -0.92327400 -1.23828900 0.00000000 5 C 6.0000 0.00000000 0.66818800 0.00000000 6 C 6.0000 0.00000000 -0.66818800 0.00000000 - + Atomic Mass ----------- - + H 1.007825 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 33.2981002050 @@ -123,26 +123,26 @@ 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 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 5 1.08510 @@ -159,9 +159,9 @@ 12 Torsion 1 5 6 3 0.00000 13 Torsion 1 5 6 4 180.00000 14 Torsion 2 5 6 3 180.00000 - 15 Torsion 2 5 6 4 -0.00000 - - + 15 Torsion 2 5 6 4 0.00000 + + XYZ format geometry ------------------- 6 @@ -172,7 +172,7 @@ H -0.92327400 -1.23828900 0.00000000 C 0.00000000 0.66818800 0.00000000 C 0.00000000 -0.66818800 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -224,22 +224,22 @@ * aug-cc-pvtz-rifit on all atoms - + NWChem GW Module ---------------- - - + + ethene BSE - - - + + + NWChem DFT Module ----------------- - - + + ethene BSE - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -249,23 +249,23 @@ 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 - + 2 S 3.25800000E-01 1.000000 - + 3 S 1.02700000E-01 1.000000 - + 4 S 2.52600000E-02 1.000000 - + 5 P 1.40700000E+00 1.000000 - + 6 P 3.88000000E-01 1.000000 - + 7 P 1.02000000E-01 1.000000 - + 8 D 1.05700000E+00 1.000000 - + 9 D 2.47000000E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -278,9 +278,9 @@ 1 S 8.99700000E+00 0.434401 1 S 3.31900000E+00 0.346129 1 S 3.64300000E-01 -0.008983 - + 2 S 9.05900000E-01 1.000000 - + 3 S 8.23600000E+03 -0.000113 3 S 1.23500000E+03 -0.000878 3 S 2.80800000E+02 -0.004540 @@ -289,31 +289,31 @@ 3 S 8.99700000E+00 -0.126895 3 S 3.31900000E+00 -0.170352 3 S 3.64300000E-01 0.598684 - + 4 S 1.28500000E-01 1.000000 - + 5 S 4.40200000E-02 1.000000 - + 6 P 1.87100000E+01 0.014031 6 P 4.13300000E+00 0.086866 6 P 1.20000000E+00 0.290216 - + 7 P 3.82700000E-01 1.000000 - + 8 P 1.20900000E-01 1.000000 - + 9 P 3.56900000E-02 1.000000 - + 10 D 1.09700000E+00 1.000000 - + 11 D 3.18000000E-01 1.000000 - + 12 D 1.00000000E-01 1.000000 - + 13 F 7.61000000E-01 1.000000 - + 14 F 2.68000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -336,7 +336,7 @@ Symmetry analysis of basis -------------------------- - + ag 35 au 12 b1g 27 @@ -345,11 +345,11 @@ b2u 35 b3g 18 b3u 27 - + Caching 1-el integrals tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -368,7 +368,7 @@ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -376,7 +376,7 @@ PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -389,7 +389,7 @@ Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -404,7 +404,7 @@ dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -415,12 +415,12 @@ Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -77.34060632 - + Non-variational initial energy ------------------------------ @@ -429,61 +429,62 @@ 2-e energy = 56.121713 HOMO = -0.345565 LUMO = -0.010066 - - + + 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 b2u 3 ag 4 b2u 5 b3u 6 ag 7 b1g 8 b1u 9 b3g 10 ag 11 b2u 12 b3u 13 b1g 14 b1u 15 ag 16 b2u 17 b3g 18 ag + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + Local filesystem for scratch_dir - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 - - Grid_pts file = ./ethene.gridpts.0 + Grid_pts file = ./bse_ethene.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 144750120 + Max. records in memory = 8 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 31.85 31851590 + Heap Space remaining (MW): 65.37 65369174 Stack Space remaining (MW): 65.53 65534900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -78.4948720218 -1.12D+02 2.79D-03 1.96D-01 1.0 - d= 0,ls=0.0,diis 2 -78.5108256483 -1.60D-02 3.67D-04 8.12D-03 1.5 - d= 0,ls=0.0,diis 3 -78.5113261696 -5.01D-04 1.64D-04 4.05D-03 1.9 - d= 0,ls=0.0,diis 4 -78.5118217097 -4.96D-04 3.00D-05 9.87D-05 2.3 - d= 0,ls=0.0,diis 5 -78.5118344037 -1.27D-05 1.02D-05 4.05D-07 2.7 - d= 0,ls=0.0,diis 6 -78.5118344578 -5.41D-08 4.79D-07 1.43D-09 3.1 - d= 0,ls=0.0,diis 7 -78.5118344583 -4.57D-10 7.88D-08 2.30D-11 3.5 + d= 0,ls=0.0,diis 1 -78.4948726907 -1.12D+02 2.79D-03 1.96D-01 2.3 + d= 0,ls=0.0,diis 2 -78.5108262186 -1.60D-02 3.66D-04 8.12D-03 3.7 + d= 0,ls=0.0,diis 3 -78.5113267560 -5.01D-04 1.63D-04 4.05D-03 5.1 + d= 0,ls=0.0,diis 4 -78.5118223105 -4.96D-04 2.98D-05 9.87D-05 6.5 + d= 0,ls=0.0,diis 5 -78.5118350040 -1.27D-05 1.01D-05 4.05D-07 7.9 + d= 0,ls=0.0,diis 6 -78.5118350581 -5.41D-08 4.71D-07 1.43D-09 9.3 + d= 0,ls=0.0,diis 7 -78.5118350585 -4.57D-10 7.80D-08 2.30D-11 10.7 - Total DFT energy = -78.511834458262 - One electron energy = -170.172785981702 - Coulomb energy = 70.545536392539 - Exchange-Corr. energy = -12.182685074135 + Total DFT energy = -78.511835058521 + One electron energy = -170.172783615518 + Coulomb energy = 70.545533738596 + Exchange-Corr. energy = -12.182685386636 Nuclear repulsion energy = 33.298100205037 - Numeric. integr. density = 15.999999625470 - - Total iterative time = 2.9s + Numeric. integr. density = 15.999999982785 + Total iterative time = 9.8s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 3.0 3.0 @@ -494,138 +495,138 @@ b2u 2.0 2.0 b3g 0.0 0.0 b3u 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.022806D+01 Symmetry=ag - MO Center= -2.5D-16, 2.5D-12, -2.0D-19, r^2= 4.7D-01 + MO Center= -2.2D-19, 5.9D-17, 1.2D-33, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.697273 5 C s 139 0.697273 6 C s 94 0.039874 5 C s 140 0.039874 6 C s 96 -0.034387 5 C s 142 -0.034387 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.022710D+01 Symmetry=b2u - MO Center= -1.6D-16, -2.5D-12, 1.6D-18, r^2= 4.7D-01 + + Vector 2 Occ=2.000000D+00 E=-1.022711D+01 Symmetry=b2u + MO Center= 2.9D-20, -1.2D-16, 3.5D-33, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.696292 5 C s 139 -0.696292 6 C s 96 0.086883 5 C s 142 -0.086883 6 C s 105 -0.048427 5 C py 151 -0.048427 6 C py 94 0.034528 5 C s 140 -0.034528 6 C s - - Vector 3 Occ=2.000000D+00 E=-7.849862D-01 Symmetry=ag - MO Center= 9.2D-15, 5.7D-15, 1.3D-15, r^2= 1.1D+00 + + Vector 3 Occ=2.000000D+00 E=-7.849863D-01 Symmetry=ag + MO Center= 1.9D-19, 9.5D-17, 8.4D-31, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.346917 5 C s 141 0.346917 6 C s - 96 0.210224 5 C s 142 0.210224 6 C s + 96 0.210225 5 C s 142 0.210225 6 C s 94 0.077322 5 C s 140 0.077322 6 C s 99 -0.061606 5 C py 145 0.061606 6 C py 1 0.050488 1 H s 24 0.050488 2 H s - + Vector 4 Occ=2.000000D+00 E=-5.999211D-01 Symmetry=b2u - MO Center= -1.8D-17, -5.3D-15, 2.9D-30, r^2= 2.1D+00 + MO Center= 1.3D-15, -1.0D-14, 1.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.280677 5 C s 141 -0.280677 6 C s 96 0.253326 5 C s 142 -0.253326 6 C s 102 0.092804 5 C py 148 0.092804 6 C py - 99 0.091684 5 C py 145 0.091684 6 C py + 99 0.091683 5 C py 145 0.091683 6 C py 1 0.088625 1 H s 24 0.088625 2 H s - - Vector 5 Occ=2.000000D+00 E=-4.846036D-01 Symmetry=b3u - MO Center= -8.7D-15, -1.7D-17, 1.8D-30, r^2= 1.9D+00 + + Vector 5 Occ=2.000000D+00 E=-4.846035D-01 Symmetry=b3u + MO Center= -2.9D-15, -5.9D-15, -3.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.219376 5 C px 147 0.219376 6 C px 98 0.183308 5 C px 144 0.183308 6 C px 104 0.121723 5 C px 150 0.121723 6 C px - 2 0.116614 1 H s 25 -0.116614 2 H s - 48 0.116614 3 H s 71 -0.116614 4 H s - + 2 0.116613 1 H s 25 -0.116613 2 H s + 48 0.116613 3 H s 71 -0.116613 4 H s + Vector 6 Occ=2.000000D+00 E=-4.349223D-01 Symmetry=ag - MO Center= 1.7D-17, -7.8D-16, 4.6D-17, r^2= 1.7D+00 + MO Center= 2.2D-15, 1.2D-14, 4.9D-31, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.258705 5 C py 148 -0.258705 6 C py 99 0.236125 5 C py 145 -0.236125 6 C py 105 0.129879 5 C py 151 -0.129879 6 C py - 2 0.098618 1 H s 25 0.098618 2 H s - 48 0.098618 3 H s 71 0.098618 4 H s - + 2 0.098617 1 H s 25 0.098617 2 H s + 48 0.098617 3 H s 71 0.098617 4 H s + Vector 7 Occ=2.000000D+00 E=-3.684131D-01 Symmetry=b1g - MO Center= -1.3D-15, -6.3D-16, -1.7D-16, r^2= 2.4D+00 + MO Center= 2.4D-15, 4.8D-15, -3.1D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.212487 5 C px 147 -0.212487 6 C px 104 0.194628 5 C px 150 -0.194628 6 C px 98 0.171029 5 C px 144 -0.171029 6 C px - 2 0.135915 1 H s 25 -0.135915 2 H s - 48 -0.135915 3 H s 71 0.135915 4 H s - - Vector 8 Occ=2.000000D+00 E=-2.890724D-01 Symmetry=b1u - MO Center= -7.9D-16, -1.8D-15, -2.3D-15, r^2= 1.5D+00 + 2 0.135914 1 H s 25 -0.135914 2 H s + 48 -0.135914 3 H s 71 0.135914 4 H s + + Vector 8 Occ=2.000000D+00 E=-2.890725D-01 Symmetry=b1u + MO Center= -8.8D-16, -8.0D-16, 8.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.283530 5 C pz 149 0.283530 6 C pz 100 0.219168 5 C pz 146 0.219168 6 C pz 106 0.174998 5 C pz 152 0.174998 6 C pz - - Vector 9 Occ=0.000000D+00 E=-3.548042D-03 Symmetry=b3g - MO Center= -6.8D-15, 2.0D-14, -3.2D-15, r^2= 3.7D+00 + + Vector 9 Occ=0.000000D+00 E=-3.548124D-03 Symmetry=b3g + MO Center= -7.5D-15, 1.2D-14, 1.2D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.584222 5 C pz 155 -0.584222 6 C pz + 109 0.584221 5 C pz 155 -0.584221 6 C pz 106 0.337827 5 C pz 152 -0.337827 6 C pz - 103 0.272457 5 C pz 149 -0.272457 6 C pz - 100 0.204921 5 C pz 146 -0.204921 6 C pz + 103 0.272458 5 C pz 149 -0.272458 6 C pz + 100 0.204922 5 C pz 146 -0.204922 6 C pz 116 0.048577 5 C d -1 162 0.048577 6 C d -1 - - Vector 10 Occ=0.000000D+00 E= 4.384170D-03 Symmetry=ag - MO Center= 2.6D-13, 7.1D-13, -2.8D-14, r^2= 1.6D+01 + + Vector 10 Occ=0.000000D+00 E= 4.384135D-03 Symmetry=ag + MO Center= 1.7D-13, -1.0D-12, -1.2D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.404756 5 C s 143 1.404756 6 C s - 96 1.321118 5 C s 142 1.321118 6 C s - 3 -0.862193 1 H s 26 -0.862193 2 H s - 49 -0.862193 3 H s 72 -0.862193 4 H s - 4 -0.685329 1 H s 27 -0.685329 2 H s - - Vector 11 Occ=0.000000D+00 E= 2.006975D-02 Symmetry=b2u - MO Center= -1.6D-12, -3.0D-13, -2.0D-14, r^2= 2.1D+01 + 97 1.404763 5 C s 143 1.404763 6 C s + 96 1.321129 5 C s 142 1.321129 6 C s + 3 -0.862200 1 H s 26 -0.862200 2 H s + 49 -0.862200 3 H s 72 -0.862200 4 H s + 4 -0.685330 1 H s 27 -0.685330 2 H s + + Vector 11 Occ=0.000000D+00 E= 2.006955D-02 Symmetry=b2u + MO Center= -1.6D-15, 1.1D-12, -1.4D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.006766 1 H s 27 2.006766 2 H s - 50 -2.006766 3 H s 73 -2.006766 4 H s - 108 -1.483093 5 C py 154 -1.483093 6 C py - 105 -1.241238 5 C py 151 -1.241238 6 C py - 97 1.169076 5 C s 143 -1.169076 6 C s - - Vector 12 Occ=0.000000D+00 E= 2.254180D-02 Symmetry=b3u - MO Center= -4.6D-13, -4.5D-13, 8.3D-16, r^2= 2.0D+01 + 4 2.006817 1 H s 27 2.006817 2 H s + 50 -2.006817 3 H s 73 -2.006817 4 H s + 108 -1.483196 5 C py 154 -1.483196 6 C py + 105 -1.241270 5 C py 151 -1.241270 6 C py + 97 1.169348 5 C s 143 -1.169348 6 C s + + Vector 12 Occ=0.000000D+00 E= 2.254163D-02 Symmetry=b3u + MO Center= -3.6D-13, 3.1D-13, -2.7D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.087153 1 H s 27 -2.087153 2 H s - 50 2.087153 3 H s 73 -2.087153 4 H s - 3 0.902567 1 H s 26 -0.902567 2 H s - 49 0.902567 3 H s 72 -0.902567 4 H s - 107 -0.753449 5 C px 153 -0.753449 6 C px - - Vector 13 Occ=0.000000D+00 E= 4.941841D-02 Symmetry=b1g - MO Center= 2.2D-12, 1.6D-12, -8.1D-16, r^2= 2.9D+01 + 4 2.087172 1 H s 27 -2.087172 2 H s + 50 2.087172 3 H s 73 -2.087172 4 H s + 3 0.902591 1 H s 26 -0.902591 2 H s + 49 0.902591 3 H s 72 -0.902591 4 H s + 107 -0.753463 5 C px 153 -0.753463 6 C px + + Vector 13 Occ=0.000000D+00 E= 4.941760D-02 Symmetry=b1g + MO Center= 9.5D-13, 4.9D-13, -3.8D-16, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.100810 1 H s 27 -6.100810 2 H s - 50 -6.100810 3 H s 73 6.100810 4 H s - 107 -3.734128 5 C px 153 3.734128 6 C px - 3 -1.565954 1 H s 26 1.565954 2 H s - 49 1.565954 3 H s 72 -1.565954 4 H s - - Vector 14 Occ=0.000000D+00 E= 5.736419D-02 Symmetry=b1u - MO Center= 4.6D-15, 3.6D-14, 5.1D-15, r^2= 1.2D+01 + 4 6.100941 1 H s 27 -6.100941 2 H s + 50 -6.100941 3 H s 73 6.100941 4 H s + 107 -3.734288 5 C px 153 3.734288 6 C px + 3 -1.566107 1 H s 26 1.566107 2 H s + 49 1.566107 3 H s 72 -1.566107 4 H s + + Vector 14 Occ=0.000000D+00 E= 5.736418D-02 Symmetry=b1u + MO Center= 3.2D-15, 3.4D-14, 2.9D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.681083 5 C pz 155 0.681083 6 C pz @@ -633,29 +634,29 @@ 59 -0.180567 3 H pz 82 -0.180567 4 H pz 121 0.129439 5 C d -1 167 -0.129439 6 C d -1 103 -0.078227 5 C pz 149 -0.078227 6 C pz - + Vector 15 Occ=0.000000D+00 E= 7.276423D-02 Symmetry=ag - MO Center= 2.7D-14, -1.2D-13, 9.5D-15, r^2= 1.5D+01 + MO Center= 5.2D-14, -1.8D-15, -2.0D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.125022 5 C py 154 -2.125022 6 C py - 105 0.365271 5 C py 151 -0.365271 6 C py - 3 0.254010 1 H s 26 0.254010 2 H s - 49 0.254010 3 H s 72 0.254010 4 H s + 108 2.125021 5 C py 154 -2.125021 6 C py + 105 0.365270 5 C py 151 -0.365270 6 C py + 3 0.254013 1 H s 26 0.254013 2 H s + 49 0.254013 3 H s 72 0.254013 4 H s 124 0.211656 5 C d 2 170 0.211656 6 C d 2 - - Vector 16 Occ=0.000000D+00 E= 9.123937D-02 Symmetry=b2u - MO Center= -3.8D-14, -2.6D-13, -2.0D-16, r^2= 2.7D+01 + + Vector 16 Occ=0.000000D+00 E= 9.123821D-02 Symmetry=b2u + MO Center= -7.5D-12, 1.7D-11, -4.2D-15, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 21.195858 5 C s 143 -21.195858 6 C s - 108 -9.364020 5 C py 154 -9.364020 6 C py - 4 5.455877 1 H s 27 5.455877 2 H s - 50 -5.455877 3 H s 73 -5.455877 4 H s - 96 2.760374 5 C s 142 -2.760374 6 C s - - Vector 17 Occ=0.000000D+00 E= 9.995970D-02 Symmetry=b3g - MO Center= 1.1D-13, -1.6D-14, 2.5D-14, r^2= 1.6D+01 + 97 21.196424 5 C s 143 -21.196424 6 C s + 108 -9.364174 5 C py 154 -9.364174 6 C py + 4 5.455917 1 H s 27 5.455917 2 H s + 50 -5.455917 3 H s 73 -5.455917 4 H s + 96 2.760471 5 C s 142 -2.760471 6 C s + + Vector 17 Occ=0.000000D+00 E= 9.995968D-02 Symmetry=b3g + MO Center= 1.1D-13, -1.1D-14, 1.2D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.937580 5 C pz 155 -2.937580 6 C pz @@ -663,69 +664,69 @@ 121 -0.488636 5 C d -1 167 -0.488636 6 C d -1 13 -0.225333 1 H pz 36 -0.225333 2 H pz 59 0.225333 3 H pz 82 0.225333 4 H pz - - Vector 18 Occ=0.000000D+00 E= 1.000600D-01 Symmetry=ag - MO Center= 1.8D-12, -1.4D-12, 1.4D-15, r^2= 2.0D+01 + + Vector 18 Occ=0.000000D+00 E= 1.000599D-01 Symmetry=ag + MO Center= -8.1D-14, -1.6D-11, -7.6D-16, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.333165 5 C s 143 5.333165 6 C s - 96 4.830051 5 C s 142 4.830051 6 C s - 3 -3.374198 1 H s 26 -3.374198 2 H s - 49 -3.374198 3 H s 72 -3.374198 4 H s - 4 -1.399059 1 H s 27 -1.399059 2 H s - - Vector 19 Occ=0.000000D+00 E= 1.030495D-01 Symmetry=b3u - MO Center= -1.5D-12, 4.6D-14, 3.2D-15, r^2= 2.1D+01 + 97 5.333175 5 C s 143 5.333175 6 C s + 96 4.830069 5 C s 142 4.830069 6 C s + 3 -3.374210 1 H s 26 -3.374210 2 H s + 49 -3.374210 3 H s 72 -3.374210 4 H s + 4 -1.399060 1 H s 27 -1.399060 2 H s + + Vector 19 Occ=0.000000D+00 E= 1.030489D-01 Symmetry=b3u + MO Center= 8.4D-13, 1.2D-12, 4.0D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.802208 1 H s 27 -3.802208 2 H s - 50 3.802208 3 H s 73 -3.802208 4 H s - 3 2.954214 1 H s 26 -2.954214 2 H s - 49 2.954214 3 H s 72 -2.954214 4 H s - 107 -2.523785 5 C px 153 -2.523785 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.248602D-01 Symmetry=ag - MO Center= 2.3D-13, -8.0D-15, 1.1D-14, r^2= 7.8D+00 + 4 3.802212 1 H s 27 -3.802212 2 H s + 50 3.802212 3 H s 73 -3.802212 4 H s + 3 2.954241 1 H s 26 -2.954241 2 H s + 49 2.954241 3 H s 72 -2.954241 4 H s + 107 -2.523794 5 C px 153 -2.523794 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.248601D-01 Symmetry=ag + MO Center= 2.0D-13, 3.0D-13, 3.0D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -2.254999 5 C s 97 -2.265880 5 C s - 142 -2.254999 6 C s 143 -2.265880 6 C s - 3 2.144877 1 H s 26 2.144877 2 H s - 49 2.144877 3 H s 72 2.144877 4 H s - 124 -1.715692 5 C d 2 170 -1.715692 6 C d 2 - - Vector 21 Occ=0.000000D+00 E= 1.366644D-01 Symmetry=b1g - MO Center= -2.5D-11, -2.0D-12, 3.4D-16, r^2= 2.2D+01 + 96 -2.254994 5 C s 97 -2.265871 5 C s + 142 -2.254994 6 C s 143 -2.265871 6 C s + 3 2.144872 1 H s 26 2.144872 2 H s + 49 2.144872 3 H s 72 2.144872 4 H s + 124 -1.715691 5 C d 2 170 -1.715691 6 C d 2 + + Vector 21 Occ=0.000000D+00 E= 1.366631D-01 Symmetry=b1g + MO Center= 3.1D-12, -1.7D-12, 9.2D-28, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 9.335454 5 C px 153 -9.335454 6 C px - 4 -8.447405 1 H s 27 8.447405 2 H s - 50 8.447405 3 H s 73 -8.447405 4 H s - 120 -3.541182 5 C d -2 166 -3.541182 6 C d -2 - 3 3.333429 1 H s 26 -3.333429 2 H s - - Vector 22 Occ=0.000000D+00 E= 1.422546D-01 Symmetry=b2u - MO Center= 3.7D-11, 1.3D-12, -2.2D-16, r^2= 1.6D+01 + 107 9.335499 5 C px 153 -9.335499 6 C px + 4 -8.447389 1 H s 27 8.447389 2 H s + 50 8.447389 3 H s 73 -8.447389 4 H s + 120 -3.541293 5 C d -2 166 -3.541293 6 C d -2 + 3 3.333613 1 H s 26 -3.333613 2 H s + + Vector 22 Occ=0.000000D+00 E= 1.422544D-01 Symmetry=b2u + MO Center= 2.0D-12, -8.9D-14, 1.2D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 41.460656 5 C s 143 -41.460656 6 C s - 108 -10.668545 5 C py 154 -10.668545 6 C py - 3 -7.665293 1 H s 26 -7.665293 2 H s - 49 7.665293 3 H s 72 7.665293 4 H s - 96 5.151937 5 C s 142 -5.151937 6 C s - - Vector 23 Occ=0.000000D+00 E= 1.624733D-01 Symmetry=b3u - MO Center= -7.7D-14, 7.5D-13, 9.4D-27, r^2= 8.7D+00 + 97 41.460622 5 C s 143 -41.460622 6 C s + 108 -10.668508 5 C py 154 -10.668508 6 C py + 3 -7.665298 1 H s 26 -7.665298 2 H s + 49 7.665298 3 H s 72 7.665298 4 H s + 96 5.151938 5 C s 142 -5.151938 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.624732D-01 Symmetry=b3u + MO Center= -1.6D-14, -1.7D-13, -2.7D-28, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.499089 1 H s 26 -1.499089 2 H s - 49 1.499089 3 H s 72 -1.499089 4 H s - 107 -1.372446 5 C px 153 -1.372446 6 C px - 4 1.268886 1 H s 27 -1.268886 2 H s - 50 1.268886 3 H s 73 -1.268886 4 H s - + 3 1.499090 1 H s 26 -1.499090 2 H s + 49 1.499090 3 H s 72 -1.499090 4 H s + 107 -1.372441 5 C px 153 -1.372441 6 C px + 4 1.268877 1 H s 27 -1.268877 2 H s + 50 1.268877 3 H s 73 -1.268877 4 H s + Vector 24 Occ=0.000000D+00 E= 1.644270D-01 Symmetry=b2g - MO Center= -3.6D-15, 4.0D-16, -4.2D-15, r^2= 6.9D+00 + MO Center= -1.9D-15, -7.0D-17, -1.5D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.028777 1 H pz 36 -1.028777 2 H pz @@ -733,29 +734,29 @@ 123 0.294653 5 C d 1 169 0.294653 6 C d 1 118 0.134109 5 C d 1 164 0.134109 6 C d 1 22 0.111356 1 H d 1 45 0.111356 2 H d 1 - + Vector 25 Occ=0.000000D+00 E= 2.051705D-01 Symmetry=b2u - MO Center= -5.5D-13, 1.1D-14, -8.1D-17, r^2= 1.1D+01 + MO Center= 1.1D-13, 2.1D-13, -3.2D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 34.242636 5 C s 143 -34.242636 6 C s - 3 -7.256803 1 H s 26 -7.256803 2 H s - 49 7.256803 3 H s 72 7.256803 4 H s - 105 7.006765 5 C py 151 7.006765 6 C py - 108 -6.636453 5 C py 154 -6.636453 6 C py - + 97 34.242633 5 C s 143 -34.242633 6 C s + 3 -7.256791 1 H s 26 -7.256791 2 H s + 49 7.256791 3 H s 72 7.256791 4 H s + 105 7.006741 5 C py 151 7.006741 6 C py + 108 -6.636454 5 C py 154 -6.636454 6 C py + Vector 26 Occ=0.000000D+00 E= 2.312309D-01 Symmetry=ag - MO Center= -1.6D-13, 1.2D-12, -7.4D-15, r^2= 1.2D+01 + MO Center= -4.3D-15, 3.7D-13, -3.7D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.604559 5 C py 154 -2.604559 6 C py - 105 1.762063 5 C py 151 -1.762063 6 C py + 108 2.604558 5 C py 154 -2.604558 6 C py + 105 1.762061 5 C py 151 -1.762061 6 C py 12 -1.276749 1 H py 35 -1.276749 2 H py 58 1.276749 3 H py 81 1.276749 4 H py - 96 -1.041942 5 C s 142 -1.041942 6 C s - + 96 -1.041945 5 C s 142 -1.041945 6 C s + Vector 27 Occ=0.000000D+00 E= 2.326321D-01 Symmetry=au - MO Center= -7.4D-14, -1.1D-15, -8.7D-17, r^2= 9.8D+00 + MO Center= -7.8D-14, -5.7D-16, 1.8D-17, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.585644 1 H pz 36 -2.585644 2 H pz @@ -763,9 +764,9 @@ 123 2.349091 5 C d 1 169 -2.349091 6 C d 1 22 0.182180 1 H d 1 45 0.182180 2 H d 1 68 -0.182180 3 H d 1 91 -0.182180 4 H d 1 - + Vector 28 Occ=0.000000D+00 E= 2.467432D-01 Symmetry=b1u - MO Center= 7.2D-14, 3.1D-13, 9.9D-15, r^2= 1.0D+01 + MO Center= 7.6D-14, 3.6D-13, -7.8D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.729680 5 C pz 152 1.729680 6 C pz @@ -773,129 +774,129 @@ 59 -1.513275 3 H pz 82 -1.513275 4 H pz 109 0.720299 5 C pz 155 0.720299 6 C pz 121 0.404009 5 C d -1 167 -0.404009 6 C d -1 - - Vector 29 Occ=0.000000D+00 E= 2.494753D-01 Symmetry=b2u - MO Center= 2.2D-13, -7.3D-12, -5.9D-16, r^2= 1.4D+01 + + Vector 29 Occ=0.000000D+00 E= 2.494747D-01 Symmetry=b2u + MO Center= 4.3D-12, -4.9D-12, -6.2D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 24.264389 5 C s 143 -24.264389 6 C s - 108 -9.444530 5 C py 154 -9.444530 6 C py - 105 -7.463228 5 C py 151 -7.463228 6 C py - 96 6.625894 5 C s 142 -6.625894 6 C s - 4 4.186872 1 H s 27 4.186872 2 H s - - Vector 30 Occ=0.000000D+00 E= 2.753507D-01 Symmetry=b3u - MO Center= -8.3D-14, 1.7D-13, 4.1D-28, r^2= 1.1D+01 + 97 24.264135 5 C s 143 -24.264135 6 C s + 108 -9.444451 5 C py 154 -9.444451 6 C py + 105 -7.463277 5 C py 151 -7.463277 6 C py + 96 6.625902 5 C s 142 -6.625902 6 C s + 4 4.186836 1 H s 27 4.186836 2 H s + + Vector 30 Occ=0.000000D+00 E= 2.753505D-01 Symmetry=b3u + MO Center= 2.8D-12, -6.3D-12, -1.8D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 -2.514586 5 C px 153 -2.514586 6 C px - 4 2.438029 1 H s 27 -2.438029 2 H s - 50 2.438029 3 H s 73 -2.438029 4 H s - 11 1.822888 1 H px 34 1.822888 2 H px - 57 1.822888 3 H px 80 1.822888 4 H px - - Vector 31 Occ=0.000000D+00 E= 3.007835D-01 Symmetry=b1g - MO Center= -2.9D-11, 2.1D-12, -2.1D-15, r^2= 1.5D+01 + 107 -2.514584 5 C px 153 -2.514584 6 C px + 4 2.438025 1 H s 27 -2.438025 2 H s + 50 2.438025 3 H s 73 -2.438025 4 H s + 11 1.822875 1 H px 34 1.822875 2 H px + 57 1.822875 3 H px 80 1.822875 4 H px + + Vector 31 Occ=0.000000D+00 E= 3.007827D-01 Symmetry=b1g + MO Center= 5.4D-12, 3.5D-12, -1.6D-27, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 21.390114 1 H s 26 -21.390114 2 H s - 49 -21.390114 3 H s 72 21.390114 4 H s - 107 11.279300 5 C px 153 -11.279300 6 C px - 120 -9.872773 5 C d -2 166 -9.872773 6 C d -2 - 4 -6.984163 1 H s 27 6.984163 2 H s - + 3 21.390259 1 H s 26 -21.390259 2 H s + 49 -21.390259 3 H s 72 21.390259 4 H s + 107 11.279256 5 C px 153 -11.279256 6 C px + 120 -9.872880 5 C d -2 166 -9.872880 6 C d -2 + 4 -6.984110 1 H s 27 6.984110 2 H s + Vector 32 Occ=0.000000D+00 E= 3.032774D-01 Symmetry=b3g - MO Center= 1.3D-15, -1.5D-12, -4.4D-15, r^2= 1.1D+01 + MO Center= 1.3D-15, -3.6D-13, -2.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 4.387972 5 C pz 152 -4.387972 6 C pz - 109 2.710753 5 C pz 155 -2.710753 6 C pz - 13 -1.430996 1 H pz 36 -1.430996 2 H pz - 59 1.430996 3 H pz 82 1.430996 4 H pz + 106 4.387971 5 C pz 152 -4.387971 6 C pz + 109 2.710754 5 C pz 155 -2.710754 6 C pz + 13 -1.430995 1 H pz 36 -1.430995 2 H pz + 59 1.430995 3 H pz 82 1.430995 4 H pz 121 -1.170211 5 C d -1 167 -1.170211 6 C d -1 - + Vector 33 Occ=0.000000D+00 E= 3.154773D-01 Symmetry=b3u - MO Center= 4.6D-11, -1.4D-11, 3.4D-16, r^2= 1.1D+01 + MO Center= 4.8D-15, 4.1D-14, 1.0D-27, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 8.729502 1 H s 26 -8.729502 2 H s - 49 8.729502 3 H s 72 -8.729502 4 H s - 104 -4.824802 5 C px 150 -4.824802 6 C px - 11 -3.313834 1 H px 34 -3.313834 2 H px - 57 -3.313834 3 H px 80 -3.313834 4 H px - + 3 8.729521 1 H s 26 -8.729521 2 H s + 49 8.729521 3 H s 72 -8.729521 4 H s + 104 -4.824813 5 C px 150 -4.824813 6 C px + 11 -3.313843 1 H px 34 -3.313843 2 H px + 57 -3.313843 3 H px 80 -3.313843 4 H px + Vector 34 Occ=0.000000D+00 E= 3.174433D-01 Symmetry=b1g - MO Center= -6.0D-11, -1.0D-11, -2.8D-15, r^2= 1.2D+01 + MO Center= -7.5D-11, -1.5D-11, -2.6D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 38.472643 1 H s 26 -38.472643 2 H s - 49 -38.472643 3 H s 72 38.472643 4 H s - 120 -19.158492 5 C d -2 166 -19.158492 6 C d -2 - 11 -8.632898 1 H px 34 -8.632898 2 H px - 57 8.632898 3 H px 80 8.632898 4 H px - + 3 38.472587 1 H s 26 -38.472587 2 H s + 49 -38.472587 3 H s 72 38.472587 4 H s + 120 -19.158469 5 C d -2 166 -19.158469 6 C d -2 + 11 -8.632880 1 H px 34 -8.632880 2 H px + 57 8.632880 3 H px 80 8.632880 4 H px + Vector 35 Occ=0.000000D+00 E= 3.191068D-01 Symmetry=b1u - MO Center= 2.8D-14, -2.2D-13, -4.2D-16, r^2= 6.7D+00 + MO Center= 1.7D-14, -1.4D-12, 3.0D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.633170 5 C pz 152 1.633170 6 C pz - 121 1.542727 5 C d -1 167 -1.542727 6 C d -1 + 106 1.633169 5 C pz 152 1.633169 6 C pz + 121 1.542726 5 C d -1 167 -1.542726 6 C d -1 13 -0.894041 1 H pz 36 -0.894041 2 H pz 59 -0.894041 3 H pz 82 -0.894041 4 H pz 109 0.205827 5 C pz 155 0.205827 6 C pz - - Vector 36 Occ=0.000000D+00 E= 3.202112D-01 Symmetry=ag - MO Center= -5.1D-11, -1.5D-12, -8.8D-15, r^2= 1.2D+01 + + Vector 36 Occ=0.000000D+00 E= 3.202111D-01 Symmetry=ag + MO Center= -3.9D-12, 2.5D-14, -9.8D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 10.562979 5 C s 142 10.562979 6 C s - 3 -6.843947 1 H s 26 -6.843947 2 H s - 49 -6.843947 3 H s 72 -6.843947 4 H s - 97 6.280666 5 C s 143 6.280666 6 C s - 105 3.182384 5 C py 151 -3.182384 6 C py - + 96 10.562994 5 C s 142 10.562994 6 C s + 3 -6.843956 1 H s 26 -6.843956 2 H s + 49 -6.843956 3 H s 72 -6.843956 4 H s + 97 6.280670 5 C s 143 6.280670 6 C s + 105 3.182389 5 C py 151 -3.182389 6 C py + Vector 37 Occ=0.000000D+00 E= 3.448208D-01 Symmetry=ag - MO Center= 3.6D-12, 6.4D-13, 3.7D-15, r^2= 9.3D+00 + MO Center= -8.4D-13, 7.4D-12, 2.8D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 5.233032 5 C s 142 5.233032 6 C s - 97 -3.170248 5 C s 143 -3.170248 6 C s - 11 1.473348 1 H px 34 -1.473348 2 H px - 57 1.473348 3 H px 80 -1.473348 4 H px - 122 1.351636 5 C d 0 168 1.351636 6 C d 0 - + 96 5.233024 5 C s 142 5.233024 6 C s + 97 -3.170244 5 C s 143 -3.170244 6 C s + 11 1.473352 1 H px 34 -1.473352 2 H px + 57 1.473352 3 H px 80 -1.473352 4 H px + 122 1.351635 5 C d 0 168 1.351635 6 C d 0 + Vector 38 Occ=0.000000D+00 E= 3.488037D-01 Symmetry=b2u - MO Center= -4.0D-13, 1.6D-13, -3.6D-16, r^2= 1.1D+01 + MO Center= -4.5D-12, -1.0D-11, -5.4D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 22.492838 5 C s 143 -22.492838 6 C s - 96 14.415590 5 C s 142 -14.415590 6 C s - 3 -11.878160 1 H s 26 -11.878160 2 H s - 49 11.878160 3 H s 72 11.878160 4 H s - 105 6.342904 5 C py 151 6.342904 6 C py - - Vector 39 Occ=0.000000D+00 E= 3.579103D-01 Symmetry=b3u - MO Center= -7.5D-15, 2.0D-11, -1.4D-25, r^2= 9.4D+00 + 97 22.492865 5 C s 143 -22.492865 6 C s + 96 14.415588 5 C s 142 -14.415588 6 C s + 3 -11.878167 1 H s 26 -11.878167 2 H s + 49 11.878167 3 H s 72 11.878167 4 H s + 105 6.342911 5 C py 151 6.342911 6 C py + + Vector 39 Occ=0.000000D+00 E= 3.579102D-01 Symmetry=b3u + MO Center= 6.8D-11, 1.5D-11, -8.1D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 11.474598 1 H s 26 -11.474598 2 H s - 49 11.474598 3 H s 72 -11.474598 4 H s - 104 -7.127397 5 C px 150 -7.127397 6 C px - 120 -4.592866 5 C d -2 166 4.592866 6 C d -2 - 11 -2.762418 1 H px 34 -2.762418 2 H px - + 3 11.474587 1 H s 26 -11.474587 2 H s + 49 11.474587 3 H s 72 -11.474587 4 H s + 104 -7.127391 5 C px 150 -7.127391 6 C px + 120 -4.592867 5 C d -2 166 4.592867 6 C d -2 + 11 -2.762416 1 H px 34 -2.762416 2 H px + Vector 40 Occ=0.000000D+00 E= 3.644591D-01 Symmetry=ag - MO Center= 1.7D-12, -1.6D-11, 7.5D-15, r^2= 9.9D+00 + MO Center= -6.4D-11, 5.1D-12, 5.9D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 19.130613 5 C s 142 19.130613 6 C s - 3 -9.296632 1 H s 26 -9.296632 2 H s - 49 -9.296632 3 H s 72 -9.296632 4 H s - 124 7.966091 5 C d 2 170 7.966091 6 C d 2 - 12 5.035763 1 H py 35 5.035763 2 H py - + 96 19.130611 5 C s 142 19.130611 6 C s + 3 -9.296627 1 H s 26 -9.296627 2 H s + 49 -9.296627 3 H s 72 -9.296627 4 H s + 124 7.966092 5 C d 2 170 7.966092 6 C d 2 + 12 5.035764 1 H py 35 5.035764 2 H py + Vector 41 Occ=0.000000D+00 E= 3.766951D-01 Symmetry=b2g - MO Center= 7.7D-14, -1.3D-12, -9.4D-16, r^2= 8.6D+00 + MO Center= 8.8D-14, -1.3D-12, 7.8D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.740159 1 H pz 36 -2.740159 2 H pz @@ -903,69 +904,69 @@ 123 2.294488 5 C d 1 169 2.294488 6 C d 1 118 0.326499 5 C d 1 164 0.326499 6 C d 1 22 0.235718 1 H d 1 45 0.235718 2 H d 1 - - Vector 42 Occ=0.000000D+00 E= 3.839297D-01 Symmetry=b1g - MO Center= -1.5D-11, -8.8D-13, 1.4D-15, r^2= 1.2D+01 + + Vector 42 Occ=0.000000D+00 E= 3.839296D-01 Symmetry=b1g + MO Center= -1.2D-13, -1.7D-12, 2.9D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 23.853206 1 H s 26 -23.853206 2 H s - 49 -23.853206 3 H s 72 23.853206 4 H s - 104 -19.731466 5 C px 150 19.731466 6 C px - 11 -6.390105 1 H px 34 -6.390105 2 H px - 57 6.390105 3 H px 80 6.390105 4 H px - + 3 23.853236 1 H s 26 -23.853236 2 H s + 49 -23.853236 3 H s 72 23.853236 4 H s + 104 -19.731482 5 C px 150 19.731482 6 C px + 11 -6.390116 1 H px 34 -6.390116 2 H px + 57 6.390116 3 H px 80 6.390116 4 H px + Vector 43 Occ=0.000000D+00 E= 3.897336D-01 Symmetry=b3g - MO Center= 1.7D-12, 1.1D-12, -2.2D-14, r^2= 9.8D+00 + MO Center= 1.7D-14, 1.4D-12, 1.6D-15, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 4.816671 5 C d -1 167 4.816671 6 C d -1 13 -2.856179 1 H pz 36 -2.856179 2 H pz 59 2.856179 3 H pz 82 2.856179 4 H pz - 106 -2.281819 5 C pz 152 2.281819 6 C pz + 106 -2.281818 5 C pz 152 2.281818 6 C pz 116 0.448419 5 C d -1 162 0.448419 6 C d -1 - - Vector 44 Occ=0.000000D+00 E= 4.233482D-01 Symmetry=b2u - MO Center= -4.7D-12, -2.3D-12, 1.2D-14, r^2= 9.3D+00 + + Vector 44 Occ=0.000000D+00 E= 4.233481D-01 Symmetry=b2u + MO Center= -1.0D-11, 1.2D-12, 1.7D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 34.078787 5 C s 143 -34.078787 6 C s - 3 -6.907989 1 H s 26 -6.907989 2 H s - 49 6.907989 3 H s 72 6.907989 4 H s - 105 5.743004 5 C py 151 5.743004 6 C py - 108 -5.091862 5 C py 154 -5.091862 6 C py - - Vector 45 Occ=0.000000D+00 E= 4.532871D-01 Symmetry=b2u - MO Center= 5.7D-11, 5.4D-12, 9.6D-15, r^2= 1.1D+01 + 97 34.078786 5 C s 143 -34.078786 6 C s + 3 -6.907997 1 H s 26 -6.907997 2 H s + 49 6.907997 3 H s 72 6.907997 4 H s + 105 5.743017 5 C py 151 5.743017 6 C py + 108 -5.091861 5 C py 154 -5.091861 6 C py + + Vector 45 Occ=0.000000D+00 E= 4.532870D-01 Symmetry=b2u + MO Center= 5.5D-11, 8.8D-13, -9.8D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 36.643543 5 C s 143 -36.643543 6 C s - 3 -16.370118 1 H s 26 -16.370118 2 H s - 49 16.370118 3 H s 72 16.370118 4 H s - 124 13.340458 5 C d 2 170 -13.340458 6 C d 2 - 96 -12.826860 5 C s 142 12.826860 6 C s - - Vector 46 Occ=0.000000D+00 E= 4.768370D-01 Symmetry=b1u - MO Center= -2.0D-13, 3.0D-13, -2.6D-15, r^2= 5.5D+00 + 97 36.643521 5 C s 143 -36.643521 6 C s + 3 -16.370047 1 H s 26 -16.370047 2 H s + 49 16.370047 3 H s 72 16.370047 4 H s + 124 13.340408 5 C d 2 170 -13.340408 6 C d 2 + 96 -12.826714 5 C s 142 12.826714 6 C s + + Vector 46 Occ=0.000000D+00 E= 4.768369D-01 Symmetry=b1u + MO Center= -2.1D-13, 5.2D-15, 2.2D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 2.900077 5 C pz 152 2.900077 6 C pz + 106 2.900078 5 C pz 152 2.900078 6 C pz 13 -1.280435 1 H pz 36 -1.280435 2 H pz 59 -1.280435 3 H pz 82 -1.280435 4 H pz 121 0.497582 5 C d -1 167 -0.497582 6 C d -1 10 -0.279014 1 H pz 33 -0.279014 2 H pz - - Vector 47 Occ=0.000000D+00 E= 4.872453D-01 Symmetry=b2u - MO Center= 2.8D-11, 8.5D-12, 2.4D-15, r^2= 9.0D+00 + + Vector 47 Occ=0.000000D+00 E= 4.872451D-01 Symmetry=b2u + MO Center= 1.7D-11, 1.9D-14, -6.3D-16, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 32.866305 5 C s 142 -32.866305 6 C s - 105 -26.258425 5 C py 151 -26.258425 6 C py - 97 15.482175 5 C s 143 -15.482175 6 C s - 3 13.560104 1 H s 26 13.560104 2 H s - 49 -13.560104 3 H s 72 -13.560104 4 H s - + 96 32.866360 5 C s 142 -32.866360 6 C s + 105 -26.258477 5 C py 151 -26.258477 6 C py + 97 15.481958 5 C s 143 -15.481958 6 C s + 3 13.560180 1 H s 26 13.560180 2 H s + 49 -13.560180 3 H s 72 -13.560180 4 H s + Vector 48 Occ=0.000000D+00 E= 5.049696D-01 Symmetry=au - MO Center= -2.2D-12, 1.0D-12, -5.8D-15, r^2= 8.2D+00 + MO Center= -5.4D-13, 9.9D-13, -7.2D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 7.354152 5 C d 1 169 -7.354152 6 C d 1 @@ -973,159 +974,159 @@ 59 -4.789036 3 H pz 82 4.789036 4 H pz 118 0.249553 5 C d 1 164 -0.249553 6 C d 1 20 -0.236306 1 H d -1 43 0.236306 2 H d -1 - + Vector 49 Occ=0.000000D+00 E= 5.384322D-01 Symmetry=ag - MO Center= -8.4D-14, 3.9D-12, 1.7D-16, r^2= 7.7D+00 + MO Center= -4.9D-13, 6.5D-14, -1.5D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.985763 5 C py 151 -4.985763 6 C py - 108 1.804444 5 C py 154 -1.804444 6 C py + 105 4.985762 5 C py 151 -4.985762 6 C py + 108 1.804443 5 C py 154 -1.804443 6 C py 12 -1.777148 1 H py 35 -1.777148 2 H py 58 1.777148 3 H py 81 1.777148 4 H py - 2 1.027758 1 H s 25 1.027758 2 H s - - Vector 50 Occ=0.000000D+00 E= 6.133381D-01 Symmetry=b1g - MO Center= 5.0D-11, 2.9D-12, 4.3D-15, r^2= 1.0D+01 + 2 1.027759 1 H s 25 1.027759 2 H s + + Vector 50 Occ=0.000000D+00 E= 6.133378D-01 Symmetry=b1g + MO Center= 7.8D-12, 1.3D-12, 4.3D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 96.286382 1 H s 26 -96.286382 2 H s - 49 -96.286382 3 H s 72 96.286382 4 H s - 120 -51.643732 5 C d -2 166 -51.643732 6 C d -2 - 11 -18.956248 1 H px 34 -18.956248 2 H px - 57 18.956248 3 H px 80 18.956248 4 H px - + 3 96.286151 1 H s 26 -96.286151 2 H s + 49 -96.286151 3 H s 72 96.286151 4 H s + 120 -51.643635 5 C d -2 166 -51.643635 6 C d -2 + 11 -18.956202 1 H px 34 -18.956202 2 H px + 57 18.956202 3 H px 80 18.956202 4 H px + Vector 51 Occ=0.000000D+00 E= 6.263700D-01 Symmetry=b3g - MO Center= 9.6D-13, 1.7D-13, 1.1D-15, r^2= 6.5D+00 + MO Center= 8.7D-13, 1.6D-13, -8.8D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 8.228639 5 C pz 152 -8.228639 6 C pz - 121 -2.170217 5 C d -1 167 -2.170217 6 C d -1 + 121 -2.170218 5 C d -1 167 -2.170218 6 C d -1 109 1.206639 5 C pz 155 -1.206639 6 C pz 13 -0.970356 1 H pz 36 -0.970356 2 H pz 59 0.970356 3 H pz 82 0.970356 4 H pz - + Vector 52 Occ=0.000000D+00 E= 6.448119D-01 Symmetry=b1g - MO Center= -2.7D-11, 1.6D-12, 1.1D-15, r^2= 8.0D+00 + MO Center= 3.8D-13, 3.2D-12, 9.1D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 76.651749 1 H s 26 -76.651749 2 H s - 49 -76.651749 3 H s 72 76.651749 4 H s - 120 -30.671960 5 C d -2 166 -30.671960 6 C d -2 - 104 -20.182172 5 C px 150 20.182172 6 C px - 11 -14.309029 1 H px 34 -14.309029 2 H px - + 3 76.652064 1 H s 26 -76.652064 2 H s + 49 -76.652064 3 H s 72 76.652064 4 H s + 120 -30.672130 5 C d -2 166 -30.672130 6 C d -2 + 104 -20.182171 5 C px 150 20.182171 6 C px + 11 -14.309091 1 H px 34 -14.309091 2 H px + Vector 53 Occ=0.000000D+00 E= 6.744531D-01 Symmetry=ag - MO Center= -6.5D-13, 7.2D-12, 3.9D-17, r^2= 6.3D+00 + MO Center= -2.8D-12, -2.4D-13, 8.3D-16, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 11.688655 5 C s 142 11.688655 6 C s - 124 7.676071 5 C d 2 170 7.676071 6 C d 2 - 105 4.602148 5 C py 151 -4.602148 6 C py - 3 -4.369524 1 H s 26 -4.369524 2 H s - 49 -4.369524 3 H s 72 -4.369524 4 H s - - Vector 54 Occ=0.000000D+00 E= 6.927754D-01 Symmetry=b3u - MO Center= 1.6D-13, 4.7D-12, 3.2D-15, r^2= 8.2D+00 + 96 11.688661 5 C s 142 11.688661 6 C s + 124 7.676072 5 C d 2 170 7.676072 6 C d 2 + 105 4.602150 5 C py 151 -4.602150 6 C py + 3 -4.369527 1 H s 26 -4.369527 2 H s + 49 -4.369527 3 H s 72 -4.369527 4 H s + + Vector 54 Occ=0.000000D+00 E= 6.927753D-01 Symmetry=b3u + MO Center= -3.1D-13, 2.6D-12, 2.4D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.216424 1 H s 26 -7.216424 2 H s - 49 7.216424 3 H s 72 -7.216424 4 H s - 104 -4.993069 5 C px 150 -4.993069 6 C px - 12 -3.379224 1 H py 35 3.379224 2 H py - 58 3.379224 3 H py 81 -3.379224 4 H py - + 3 7.216448 1 H s 26 -7.216448 2 H s + 49 7.216448 3 H s 72 -7.216448 4 H s + 104 -4.993091 5 C px 150 -4.993091 6 C px + 12 -3.379223 1 H py 35 3.379223 2 H py + 58 3.379223 3 H py 81 -3.379223 4 H py + Vector 55 Occ=0.000000D+00 E= 7.181933D-01 Symmetry=b3u - MO Center= 1.0D-12, 3.3D-13, -2.4D-14, r^2= 7.1D+00 + MO Center= -3.3D-13, 2.0D-12, 4.8D-16, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 14.837799 1 H s 26 -14.837799 2 H s - 49 14.837799 3 H s 72 -14.837799 4 H s - 104 -12.954857 5 C px 150 -12.954857 6 C px - 120 -6.432303 5 C d -2 166 6.432303 6 C d -2 - 11 -2.438918 1 H px 34 -2.438918 2 H px - - Vector 56 Occ=0.000000D+00 E= 7.218794D-01 Symmetry=b2g - MO Center= 3.6D-14, 5.7D-15, 2.2D-14, r^2= 4.6D+00 + 3 14.837785 1 H s 26 -14.837785 2 H s + 49 14.837785 3 H s 72 -14.837785 4 H s + 104 -12.954848 5 C px 150 -12.954848 6 C px + 120 -6.432308 5 C d -2 166 6.432308 6 C d -2 + 11 -2.438916 1 H px 34 -2.438916 2 H px + + Vector 56 Occ=0.000000D+00 E= 7.218793D-01 Symmetry=b2g + MO Center= 4.4D-14, 9.0D-16, -4.2D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.870986 5 C d 1 164 0.870986 6 C d 1 + 118 0.870987 5 C d 1 164 0.870987 6 C d 1 22 0.466604 1 H d 1 45 0.466604 2 H d 1 68 0.466604 3 H d 1 91 0.466604 4 H d 1 123 -0.447791 5 C d 1 169 -0.447791 6 C d 1 20 -0.204264 1 H d -1 43 0.204264 2 H d -1 - - Vector 57 Occ=0.000000D+00 E= 7.559092D-01 Symmetry=b2u - MO Center= 5.4D-12, 7.5D-12, -2.1D-15, r^2= 7.3D+00 + + Vector 57 Occ=0.000000D+00 E= 7.559091D-01 Symmetry=b2u + MO Center= 1.8D-12, 9.6D-12, -4.7D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.202263 5 C s 142 -16.202263 6 C s - 105 13.300659 5 C py 151 13.300659 6 C py - 3 -12.359287 1 H s 26 -12.359287 2 H s - 49 12.359287 3 H s 72 12.359287 4 H s - 11 4.014298 1 H px 34 -4.014298 2 H px - - Vector 58 Occ=0.000000D+00 E= 7.793969D-01 Symmetry=b1u - MO Center= 1.1D-14, -1.9D-13, -1.9D-15, r^2= 4.8D+00 + 96 16.202202 5 C s 142 -16.202202 6 C s + 105 13.300696 5 C py 151 13.300696 6 C py + 3 -12.359302 1 H s 26 -12.359302 2 H s + 49 12.359302 3 H s 72 12.359302 4 H s + 11 4.014293 1 H px 34 -4.014293 2 H px + + Vector 58 Occ=0.000000D+00 E= 7.793968D-01 Symmetry=b1u + MO Center= 4.7D-15, -1.1D-13, -1.1D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 -0.637735 5 C pz 152 -0.637735 6 C pz - 13 0.631574 1 H pz 36 0.631574 2 H pz - 59 0.631574 3 H pz 82 0.631574 4 H pz + 13 0.631573 1 H pz 36 0.631573 2 H pz + 59 0.631573 3 H pz 82 0.631573 4 H pz 116 -0.597054 5 C d -1 162 0.597054 6 C d -1 121 0.543336 5 C d -1 167 -0.543336 6 C d -1 - + Vector 59 Occ=0.000000D+00 E= 7.865207D-01 Symmetry=b2u - MO Center= -8.2D-11, -5.9D-11, 2.4D-15, r^2= 7.2D+00 + MO Center= -8.1D-11, -7.4D-11, -2.4D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 22.796852 5 C s 142 -22.796852 6 C s - 105 -21.665126 5 C py 151 -21.665126 6 C py - 97 -14.930488 5 C s 143 14.930488 6 C s - 3 12.452993 1 H s 26 12.452993 2 H s - 49 -12.452993 3 H s 72 -12.452993 4 H s - + 96 22.796891 5 C s 142 -22.796891 6 C s + 105 -21.665107 5 C py 151 -21.665107 6 C py + 97 -14.930485 5 C s 143 14.930485 6 C s + 3 12.452971 1 H s 26 12.452971 2 H s + 49 -12.452971 3 H s 72 -12.452971 4 H s + Vector 60 Occ=0.000000D+00 E= 7.876274D-01 Symmetry=au - MO Center= 4.4D-14, 3.2D-13, 4.0D-15, r^2= 6.6D+00 + MO Center= 1.3D-14, 3.3D-13, 1.2D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 4.807967 5 C d 1 169 -4.807967 6 C d 1 + 123 4.807968 5 C d 1 169 -4.807968 6 C d 1 13 1.677225 1 H pz 36 -1.677225 2 H pz 59 -1.677225 3 H pz 82 1.677225 4 H pz 133 1.351189 5 C f -2 179 1.351189 6 C f -2 22 -0.918850 1 H d 1 45 -0.918850 2 H d 1 - + Vector 61 Occ=0.000000D+00 E= 7.915853D-01 Symmetry=ag - MO Center= -6.5D-12, 5.1D-11, 7.4D-15, r^2= 7.8D+00 + MO Center= 1.5D-12, 5.9D-11, 1.4D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 25.682254 5 C s 142 25.682254 6 C s - 3 -10.755720 1 H s 26 -10.755720 2 H s - 49 -10.755720 3 H s 72 -10.755720 4 H s - 105 6.343653 5 C py 151 -6.343653 6 C py - 2 -3.719989 1 H s 25 -3.719989 2 H s - + 96 25.682228 5 C s 142 25.682228 6 C s + 3 -10.755706 1 H s 26 -10.755706 2 H s + 49 -10.755706 3 H s 72 -10.755706 4 H s + 105 6.343647 5 C py 151 -6.343647 6 C py + 2 -3.719985 1 H s 25 -3.719985 2 H s + Vector 62 Occ=0.000000D+00 E= 8.081660D-01 Symmetry=b3u - MO Center= 2.7D-13, -1.9D-13, 4.2D-16, r^2= 5.7D+00 + MO Center= 6.2D-11, -6.5D-12, 6.4D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 6.797902 1 H s 26 -6.797902 2 H s - 49 6.797902 3 H s 72 -6.797902 4 H s - 104 -4.167939 5 C px 150 -4.167939 6 C px - 11 -2.930145 1 H px 34 -2.930145 2 H px - 57 -2.930145 3 H px 80 -2.930145 4 H px - + 3 6.797906 1 H s 26 -6.797906 2 H s + 49 6.797906 3 H s 72 -6.797906 4 H s + 104 -4.167942 5 C px 150 -4.167942 6 C px + 11 -2.930146 1 H px 34 -2.930146 2 H px + 57 -2.930146 3 H px 80 -2.930146 4 H px + Vector 63 Occ=0.000000D+00 E= 8.099782D-01 Symmetry=ag - MO Center= -2.2D-13, -1.2D-11, -5.1D-15, r^2= 6.6D+00 + MO Center= -6.2D-11, 5.0D-12, -5.4D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 17.157266 5 C s 142 17.157266 6 C s - 3 -8.923709 1 H s 26 -8.923709 2 H s - 49 -8.923709 3 H s 72 -8.923709 4 H s - 97 5.045535 5 C s 143 5.045535 6 C s - 105 3.892013 5 C py 151 -3.892013 6 C py - + 96 17.157299 5 C s 142 17.157299 6 C s + 3 -8.923722 1 H s 26 -8.923722 2 H s + 49 -8.923722 3 H s 72 -8.923722 4 H s + 97 5.045538 5 C s 143 5.045538 6 C s + 105 3.892022 5 C py 151 -3.892022 6 C py + Vector 64 Occ=0.000000D+00 E= 8.293102D-01 Symmetry=b1u - MO Center= 1.8D-14, -5.0D-14, -5.3D-16, r^2= 5.2D+00 + MO Center= 1.0D-13, -9.1D-13, -2.8D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.724131 5 C pz 152 2.724131 6 C pz @@ -1133,19 +1134,19 @@ 13 -1.442482 1 H pz 36 -1.442482 2 H pz 59 -1.442482 3 H pz 82 -1.442482 4 H pz 22 -0.656638 1 H d 1 45 0.656638 2 H d 1 - + Vector 65 Occ=0.000000D+00 E= 8.309116D-01 Symmetry=b1g - MO Center= 3.2D-11, -1.5D-12, 1.4D-14, r^2= 7.3D+00 + MO Center= 4.9D-11, 6.9D-12, 1.3D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 87.571396 1 H s 26 -87.571396 2 H s - 49 -87.571396 3 H s 72 87.571396 4 H s - 120 -31.963356 5 C d -2 166 -31.963356 6 C d -2 - 104 -30.138433 5 C px 150 30.138433 6 C px - 11 -16.029712 1 H px 34 -16.029712 2 H px - - Vector 66 Occ=0.000000D+00 E= 8.404699D-01 Symmetry=b3g - MO Center= -1.8D-13, 1.6D-13, 1.4D-15, r^2= 6.5D+00 + 3 87.571392 1 H s 26 -87.571392 2 H s + 49 -87.571392 3 H s 72 87.571392 4 H s + 120 -31.963354 5 C d -2 166 -31.963354 6 C d -2 + 104 -30.138436 5 C px 150 30.138436 6 C px + 11 -16.029711 1 H px 34 -16.029711 2 H px + + Vector 66 Occ=0.000000D+00 E= 8.404698D-01 Symmetry=b3g + MO Center= -1.5D-13, 3.5D-13, 2.0D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.873236 5 C pz 152 -2.873236 6 C pz @@ -1153,9 +1154,9 @@ 116 1.037114 5 C d -1 162 1.037114 6 C d -1 13 -1.002169 1 H pz 36 -1.002169 2 H pz 59 1.002169 3 H pz 82 1.002169 4 H pz - - Vector 67 Occ=0.000000D+00 E= 8.750228D-01 Symmetry=b2g - MO Center= 4.0D-14, -5.6D-13, -3.5D-16, r^2= 5.6D+00 + + Vector 67 Occ=0.000000D+00 E= 8.750229D-01 Symmetry=b2g + MO Center= -5.0D-14, -5.3D-13, 9.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.251335 1 H pz 36 -2.251335 2 H pz @@ -1163,89 +1164,89 @@ 123 1.996209 5 C d 1 169 1.996209 6 C d 1 20 -0.714123 1 H d -1 43 0.714123 2 H d -1 66 0.714123 3 H d -1 89 -0.714123 4 H d -1 - - Vector 68 Occ=0.000000D+00 E= 8.768530D-01 Symmetry=b2u - MO Center= 2.1D-14, 6.1D-12, -6.1D-16, r^2= 6.8D+00 + + Vector 68 Occ=0.000000D+00 E= 8.768529D-01 Symmetry=b2u + MO Center= -2.4D-13, -9.5D-13, -2.3D-16, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 32.949868 5 C s 142 -32.949868 6 C s - 97 30.004520 5 C s 143 -30.004520 6 C s - 3 -11.097851 1 H s 26 -11.097851 2 H s - 49 11.097851 3 H s 72 11.097851 4 H s - 108 -6.298868 5 C py 154 -6.298868 6 C py - + 96 32.949888 5 C s 142 -32.949888 6 C s + 97 30.004516 5 C s 143 -30.004516 6 C s + 3 -11.097862 1 H s 26 -11.097862 2 H s + 49 11.097862 3 H s 72 11.097862 4 H s + 108 -6.298863 5 C py 154 -6.298863 6 C py + Vector 69 Occ=0.000000D+00 E= 8.862319D-01 Symmetry=b3u - MO Center= 5.0D-12, 1.2D-13, -1.1D-15, r^2= 6.4D+00 + MO Center= -3.4D-14, -4.6D-13, -8.5D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 9.450676 1 H s 26 -9.450676 2 H s - 49 9.450676 3 H s 72 -9.450676 4 H s - 104 -6.184869 5 C px 150 -6.184869 6 C px - 120 -3.164408 5 C d -2 166 3.164408 6 C d -2 + 3 9.450678 1 H s 26 -9.450678 2 H s + 49 9.450678 3 H s 72 -9.450678 4 H s + 104 -6.184871 5 C px 150 -6.184871 6 C px + 120 -3.164409 5 C d -2 166 3.164409 6 C d -2 11 -2.842368 1 H px 34 -2.842368 2 H px - + Vector 70 Occ=0.000000D+00 E= 8.930242D-01 Symmetry=ag - MO Center= -3.6D-13, 7.9D-13, 2.7D-16, r^2= 4.4D+00 + MO Center= -3.4D-14, 2.6D-13, 7.2D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 5.302870 5 C s 142 5.302870 6 C s - 3 -3.067525 1 H s 26 -3.067525 2 H s - 49 -3.067525 3 H s 72 -3.067525 4 H s + 96 5.302873 5 C s 142 5.302873 6 C s + 3 -3.067526 1 H s 26 -3.067526 2 H s + 49 -3.067526 3 H s 72 -3.067526 4 H s 97 2.292625 5 C s 143 2.292625 6 C s 124 1.782211 5 C d 2 170 1.782211 6 C d 2 - + Vector 71 Occ=0.000000D+00 E= 9.542365D-01 Symmetry=b1g - MO Center= 2.0D-11, 3.9D-12, -1.2D-14, r^2= 6.9D+00 + MO Center= 2.3D-11, -8.8D-13, -1.1D-14, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 72.378559 1 H s 26 -72.378559 2 H s - 49 -72.378559 3 H s 72 72.378559 4 H s - 120 -43.120787 5 C d -2 166 -43.120787 6 C d -2 - 11 -11.728404 1 H px 34 -11.728404 2 H px - 57 11.728404 3 H px 80 11.728404 4 H px - + 3 72.378523 1 H s 26 -72.378523 2 H s + 49 -72.378523 3 H s 72 72.378523 4 H s + 120 -43.120770 5 C d -2 166 -43.120770 6 C d -2 + 11 -11.728398 1 H px 34 -11.728398 2 H px + 57 11.728398 3 H px 80 11.728398 4 H px + Vector 72 Occ=0.000000D+00 E= 9.546307D-01 Symmetry=b3u - MO Center= 1.1D-13, -1.7D-12, 4.4D-16, r^2= 6.5D+00 + MO Center= 1.4D-13, -1.0D-12, -1.5D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -1.178257 5 C px 150 -1.178257 6 C px - 101 1.166948 5 C px 147 1.166948 6 C px + 104 -1.178262 5 C px 150 -1.178262 6 C px + 101 1.166947 5 C px 147 1.166947 6 C px 138 -1.101687 5 C f 3 184 -1.101687 6 C f 3 - 120 1.068940 5 C d -2 166 -1.068940 6 C d -2 + 120 1.068939 5 C d -2 166 -1.068939 6 C d -2 19 -1.010245 1 H d -2 42 -1.010245 2 H d -2 - + Vector 73 Occ=0.000000D+00 E= 9.613116D-01 Symmetry=b2g - MO Center= 2.8D-14, 5.9D-14, -7.5D-16, r^2= 5.2D+00 + MO Center= 1.7D-14, 4.1D-14, -8.5D-18, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.942200 1 H d 1 45 0.942200 2 H d 1 68 0.942200 3 H d 1 91 0.942200 4 H d 1 - 13 0.576658 1 H pz 36 -0.576658 2 H pz - 59 0.576658 3 H pz 82 -0.576658 4 H pz - 10 0.428724 1 H pz 33 -0.428724 2 H pz - + 13 0.576659 1 H pz 36 -0.576659 2 H pz + 59 0.576659 3 H pz 82 -0.576659 4 H pz + 10 0.428725 1 H pz 33 -0.428725 2 H pz + Vector 74 Occ=0.000000D+00 E= 9.626514D-01 Symmetry=b3g - MO Center= 8.0D-14, -1.9D-13, -1.2D-16, r^2= 6.0D+00 + MO Center= 7.1D-14, 4.2D-13, -7.2D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 3.967334 5 C d -1 167 3.967334 6 C d -1 - 106 -2.448393 5 C pz 152 2.448393 6 C pz + 106 -2.448392 5 C pz 152 2.448392 6 C pz 13 -2.341926 1 H pz 36 -2.341926 2 H pz 59 2.341926 3 H pz 82 2.341926 4 H pz 116 1.200938 5 C d -1 162 1.200938 6 C d -1 - - Vector 75 Occ=0.000000D+00 E= 9.807345D-01 Symmetry=b2u - MO Center= 8.2D-13, 4.4D-12, -1.5D-15, r^2= 7.0D+00 + + Vector 75 Occ=0.000000D+00 E= 9.807344D-01 Symmetry=b2u + MO Center= -3.4D-13, -2.3D-13, 6.4D-16, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 40.461202 5 C s 142 -40.461202 6 C s - 97 22.237170 5 C s 143 -22.237170 6 C s - 105 -13.977848 5 C py 151 -13.977848 6 C py - 108 -4.261610 5 C py 154 -4.261610 6 C py - 2 -3.673410 1 H s 25 -3.673410 2 H s - + 96 40.461187 5 C s 142 -40.461187 6 C s + 97 22.237142 5 C s 143 -22.237142 6 C s + 105 -13.977846 5 C py 151 -13.977846 6 C py + 108 -4.261602 5 C py 154 -4.261602 6 C py + 2 -3.673407 1 H s 25 -3.673407 2 H s + Vector 76 Occ=0.000000D+00 E= 9.962738D-01 Symmetry=au - MO Center= 5.0D-13, 1.8D-13, -8.1D-16, r^2= 5.8D+00 + MO Center= 5.7D-13, 1.9D-13, -2.0D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 2.319801 5 C d 1 169 -2.319801 6 C d 1 @@ -1253,49 +1254,49 @@ 59 -1.518737 3 H pz 82 1.518737 4 H pz 20 -0.864994 1 H d -1 43 0.864994 2 H d -1 66 -0.864994 3 H d -1 89 0.864994 4 H d -1 - + Vector 77 Occ=0.000000D+00 E= 1.005420D+00 Symmetry=b2u - MO Center= -8.1D-13, 6.6D-12, 5.6D-17, r^2= 6.2D+00 + MO Center= 1.8D-12, -2.4D-13, 9.4D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -14.438388 5 C py 151 -14.438388 6 C py - 96 13.980475 5 C s 142 -13.980475 6 C s - 3 9.874282 1 H s 26 9.874282 2 H s - 49 -9.874282 3 H s 72 -9.874282 4 H s - 124 -8.227329 5 C d 2 170 8.227329 6 C d 2 - + 105 -14.438379 5 C py 151 -14.438379 6 C py + 96 13.980455 5 C s 142 -13.980455 6 C s + 3 9.874280 1 H s 26 9.874280 2 H s + 49 -9.874280 3 H s 72 -9.874280 4 H s + 124 -8.227327 5 C d 2 170 8.227327 6 C d 2 + Vector 78 Occ=0.000000D+00 E= 1.012841D+00 Symmetry=b1u - MO Center= -3.2D-14, 3.8D-14, -7.0D-15, r^2= 5.5D+00 + MO Center= -2.3D-14, 4.7D-14, -9.3D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.147020 5 C pz 152 1.147020 6 C pz + 106 1.147021 5 C pz 152 1.147021 6 C pz 20 0.888062 1 H d -1 43 0.888062 2 H d -1 66 -0.888062 3 H d -1 89 -0.888062 4 H d -1 - 103 0.823431 5 C pz 149 0.823431 6 C pz + 103 0.823430 5 C pz 149 0.823430 6 C pz 13 -0.663923 1 H pz 36 -0.663923 2 H pz - + Vector 79 Occ=0.000000D+00 E= 1.021600D+00 Symmetry=ag - MO Center= 3.7D-13, -5.5D-12, 6.6D-15, r^2= 6.6D+00 + MO Center= -1.9D-12, -3.7D-12, 9.1D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 13.712463 5 C s 142 13.712463 6 C s + 96 13.712464 5 C s 142 13.712464 6 C s 3 -5.624192 1 H s 26 -5.624192 2 H s 49 -5.624192 3 H s 72 -5.624192 4 H s 124 3.924232 5 C d 2 170 3.924232 6 C d 2 12 3.225287 1 H py 35 3.225287 2 H py - + Vector 80 Occ=0.000000D+00 E= 1.036269D+00 Symmetry=b1g - MO Center= 3.8D-12, -1.0D-13, 4.1D-16, r^2= 8.1D+00 + MO Center= 2.0D-12, 8.1D-13, 1.5D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 16.936523 5 C px 150 -16.936523 6 C px - 120 -6.632609 5 C d -2 166 -6.632609 6 C d -2 - 107 5.420780 5 C px 153 -5.420780 6 C px - 4 -2.833739 1 H s 27 2.833739 2 H s - 50 2.833739 3 H s 73 -2.833739 4 H s - + 104 16.936506 5 C px 150 -16.936506 6 C px + 120 -6.632561 5 C d -2 166 -6.632561 6 C d -2 + 107 5.420764 5 C px 153 -5.420764 6 C px + 4 -2.833727 1 H s 27 2.833727 2 H s + 50 2.833727 3 H s 73 -2.833727 4 H s + Vector 81 Occ=0.000000D+00 E= 1.107246D+00 Symmetry=au - MO Center= -9.0D-13, 1.3D-13, -4.6D-15, r^2= 5.2D+00 + MO Center= -9.8D-13, 1.6D-13, -6.4D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.746513 5 C d 1 169 -3.746513 6 C d 1 @@ -1303,189 +1304,189 @@ 59 -2.801727 3 H pz 82 2.801727 4 H pz 22 0.833143 1 H d 1 45 0.833143 2 H d 1 68 -0.833143 3 H d 1 91 -0.833143 4 H d 1 - + Vector 82 Occ=0.000000D+00 E= 1.151976D+00 Symmetry=ag - MO Center= 4.0D-14, 5.2D-12, -1.5D-16, r^2= 5.5D+00 + MO Center= 5.8D-14, 3.1D-13, -1.6D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 8.515628 5 C s 142 8.515628 6 C s - 105 6.629883 5 C py 151 -6.629883 6 C py - 3 -4.277571 1 H s 26 -4.277571 2 H s - 49 -4.277571 3 H s 72 -4.277571 4 H s - 97 2.040236 5 C s 143 2.040236 6 C s - + 96 8.515620 5 C s 142 8.515620 6 C s + 105 6.629881 5 C py 151 -6.629881 6 C py + 3 -4.277568 1 H s 26 -4.277568 2 H s + 49 -4.277568 3 H s 72 -4.277568 4 H s + 97 2.040235 5 C s 143 2.040235 6 C s + Vector 83 Occ=0.000000D+00 E= 1.173532D+00 Symmetry=b2u - MO Center= -4.5D-11, -1.6D-12, 3.0D-16, r^2= 6.2D+00 + MO Center= -4.5D-11, 3.9D-12, 1.9D-15, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 28.320394 5 C s 142 -28.320394 6 C s + 96 28.320398 5 C s 142 -28.320398 6 C s 105 -23.265868 5 C py 151 -23.265868 6 C py - 97 -15.067916 5 C s 143 15.067916 6 C s - 3 14.054253 1 H s 26 14.054253 2 H s - 49 -14.054253 3 H s 72 -14.054253 4 H s - + 97 -15.067902 5 C s 143 15.067902 6 C s + 3 14.054251 1 H s 26 14.054251 2 H s + 49 -14.054251 3 H s 72 -14.054251 4 H s + Vector 84 Occ=0.000000D+00 E= 1.219534D+00 Symmetry=b1g - MO Center= 4.7D-11, 2.6D-12, 3.0D-15, r^2= 6.1D+00 + MO Center= 5.1D-11, -1.3D-12, 5.5D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 63.365796 1 H s 26 -63.365796 2 H s - 49 -63.365796 3 H s 72 63.365796 4 H s + 3 63.365790 1 H s 26 -63.365790 2 H s + 49 -63.365790 3 H s 72 63.365790 4 H s 120 -26.675021 5 C d -2 166 -26.675021 6 C d -2 - 104 -17.399643 5 C px 150 17.399643 6 C px - 11 -11.673443 1 H px 34 -11.673443 2 H px - + 104 -17.399637 5 C px 150 17.399637 6 C px + 11 -11.673442 1 H px 34 -11.673442 2 H px + Vector 85 Occ=0.000000D+00 E= 1.236757D+00 Symmetry=b1u - MO Center= 2.7D-14, -1.3D-13, 1.2D-16, r^2= 3.8D+00 + MO Center= 2.8D-14, -1.2D-13, 1.1D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.787205 5 C d -1 167 -0.787205 6 C d -1 135 0.769103 5 C f 0 181 0.769103 6 C f 0 22 -0.623858 1 H d 1 45 0.623858 2 H d 1 68 -0.623858 3 H d 1 91 0.623858 4 H d 1 - 106 0.525770 5 C pz 152 0.525770 6 C pz - + 106 0.525769 5 C pz 152 0.525769 6 C pz + Vector 86 Occ=0.000000D+00 E= 1.297398D+00 Symmetry=b3g - MO Center= -3.2D-14, -2.7D-14, 6.3D-16, r^2= 4.9D+00 + MO Center= -2.2D-14, -2.1D-14, 1.2D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 1.483834 5 C f 2 183 -1.483834 6 C f 2 + 137 1.483835 5 C f 2 183 -1.483835 6 C f 2 116 1.208720 5 C d -1 162 1.208720 6 C d -1 20 1.168072 1 H d -1 43 1.168072 2 H d -1 66 1.168072 3 H d -1 89 1.168072 4 H d -1 106 1.161731 5 C pz 152 -1.161731 6 C pz - + Vector 87 Occ=0.000000D+00 E= 1.303847D+00 Symmetry=ag - MO Center= 3.1D-13, 2.1D-12, 6.8D-17, r^2= 4.3D+00 + MO Center= 3.6D-13, 6.6D-13, -8.0D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 6.310080 5 C s 142 6.310080 6 C s - 2 -2.058177 1 H s 25 -2.058177 2 H s - 48 -2.058177 3 H s 71 -2.058177 4 H s - 3 -1.834065 1 H s 26 -1.834065 2 H s - 49 -1.834065 3 H s 72 -1.834065 4 H s - + 96 6.310082 5 C s 142 6.310082 6 C s + 2 -2.058178 1 H s 25 -2.058178 2 H s + 48 -2.058178 3 H s 71 -2.058178 4 H s + 3 -1.834066 1 H s 26 -1.834066 2 H s + 49 -1.834066 3 H s 72 -1.834066 4 H s + Vector 88 Occ=0.000000D+00 E= 1.334906D+00 Symmetry=b3u - MO Center= 4.5D-13, -1.3D-13, -3.1D-16, r^2= 4.7D+00 + MO Center= 5.5D-14, 1.4D-12, -3.7D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 2.951620 5 C d -2 166 -2.951620 6 C d -2 - 104 2.710331 5 C px 150 2.710331 6 C px - 3 -2.043909 1 H s 26 2.043909 2 H s - 49 -2.043909 3 H s 72 2.043909 4 H s - 136 -1.010788 5 C f 1 182 -1.010788 6 C f 1 - - Vector 89 Occ=0.000000D+00 E= 1.397196D+00 Symmetry=b3g - MO Center= 2.9D-13, 6.6D-13, 3.2D-15, r^2= 4.3D+00 + 120 2.951621 5 C d -2 166 -2.951621 6 C d -2 + 104 2.710338 5 C px 150 2.710338 6 C px + 3 -2.043915 1 H s 26 2.043915 2 H s + 49 -2.043915 3 H s 72 2.043915 4 H s + 136 -1.010787 5 C f 1 182 -1.010787 6 C f 1 + + Vector 89 Occ=0.000000D+00 E= 1.397195D+00 Symmetry=b3g + MO Center= 3.1D-13, 6.4D-13, 1.1D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 7.073965 5 C pz 152 -7.073965 6 C pz - 103 1.757465 5 C pz 149 -1.757465 6 C pz + 103 1.757464 5 C pz 149 -1.757464 6 C pz 116 -1.355295 5 C d -1 162 -1.355295 6 C d -1 121 -1.347775 5 C d -1 167 -1.347775 6 C d -1 137 -1.232825 5 C f 2 183 1.232825 6 C f 2 - + Vector 90 Occ=0.000000D+00 E= 1.406964D+00 Symmetry=b2u - MO Center= 6.4D-13, -2.1D-12, -4.2D-15, r^2= 5.4D+00 + MO Center= -1.0D-11, -3.3D-13, -1.6D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 27.988286 5 C py 151 27.988286 6 C py - 96 -17.107791 5 C s 142 17.107791 6 C s - 3 -13.664034 1 H s 26 -13.664034 2 H s - 49 13.664034 3 H s 72 13.664034 4 H s - 124 5.473840 5 C d 2 170 -5.473840 6 C d 2 - + 96 -17.107806 5 C s 142 17.107806 6 C s + 3 -13.664031 1 H s 26 -13.664031 2 H s + 49 13.664031 3 H s 72 13.664031 4 H s + 124 5.473841 5 C d 2 170 -5.473841 6 C d 2 + Vector 91 Occ=0.000000D+00 E= 1.408262D+00 Symmetry=b1g - MO Center= -5.6D-12, 5.1D-14, 3.6D-17, r^2= 5.5D+00 + MO Center= -7.2D-12, -6.0D-13, 4.6D-17, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 24.025351 1 H s 26 -24.025351 2 H s - 49 -24.025351 3 H s 72 24.025351 4 H s - 104 -12.577827 5 C px 150 12.577827 6 C px - 120 -7.690649 5 C d -2 166 -7.690649 6 C d -2 - 115 3.592450 5 C d -2 161 3.592450 6 C d -2 - - Vector 92 Occ=0.000000D+00 E= 1.427378D+00 Symmetry=b2g - MO Center= 4.0D-14, -3.0D-14, -1.5D-15, r^2= 4.2D+00 + 3 24.025348 1 H s 26 -24.025348 2 H s + 49 -24.025348 3 H s 72 24.025348 4 H s + 104 -12.577820 5 C px 150 12.577820 6 C px + 120 -7.690652 5 C d -2 166 -7.690652 6 C d -2 + 115 3.592451 5 C d -2 161 3.592451 6 C d -2 + + Vector 92 Occ=0.000000D+00 E= 1.427379D+00 Symmetry=b2g + MO Center= 4.0D-14, -4.6D-14, -3.9D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.181130 1 H pz 36 -1.181130 2 H pz - 59 1.181130 3 H pz 82 -1.181130 4 H pz - 123 0.896550 5 C d 1 169 0.896550 6 C d 1 + 13 1.181129 1 H pz 36 -1.181129 2 H pz + 59 1.181129 3 H pz 82 -1.181129 4 H pz + 123 0.896549 5 C d 1 169 0.896549 6 C d 1 20 -0.876496 1 H d -1 43 0.876496 2 H d -1 66 0.876496 3 H d -1 89 -0.876496 4 H d -1 - + Vector 93 Occ=0.000000D+00 E= 1.484936D+00 Symmetry=b1u - MO Center= -2.9D-14, -8.3D-13, -1.1D-15, r^2= 4.2D+00 + MO Center= -1.4D-13, -7.3D-13, -9.3D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 3.223253 5 C pz 152 3.223253 6 C pz - 10 -1.292936 1 H pz 33 -1.292936 2 H pz - 56 -1.292936 3 H pz 79 -1.292936 4 H pz + 10 -1.292937 1 H pz 33 -1.292937 2 H pz + 56 -1.292937 3 H pz 79 -1.292937 4 H pz 13 -1.278857 1 H pz 36 -1.278857 2 H pz 59 -1.278857 3 H pz 82 -1.278857 4 H pz - + Vector 94 Occ=0.000000D+00 E= 1.505755D+00 Symmetry=b3u - MO Center= 7.0D-12, 2.3D-12, 1.6D-15, r^2= 4.3D+00 + MO Center= 3.5D-13, 4.8D-13, 1.1D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 17.558735 1 H s 26 -17.558735 2 H s - 49 17.558735 3 H s 72 -17.558735 4 H s - 104 -16.663772 5 C px 150 -16.663772 6 C px - 2 6.515990 1 H s 25 -6.515990 2 H s - 48 6.515990 3 H s 71 -6.515990 4 H s - + 3 17.558725 1 H s 26 -17.558725 2 H s + 49 17.558725 3 H s 72 -17.558725 4 H s + 104 -16.663765 5 C px 150 -16.663765 6 C px + 2 6.515987 1 H s 25 -6.515987 2 H s + 48 6.515987 3 H s 71 -6.515987 4 H s + Vector 95 Occ=0.000000D+00 E= 1.545224D+00 Symmetry=ag - MO Center= -8.0D-12, -1.8D-12, 5.5D-16, r^2= 4.5D+00 + MO Center= -1.4D-13, -1.7D-13, 1.7D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.476449 5 C s 142 16.476449 6 C s - 105 8.202946 5 C py 151 -8.202946 6 C py - 3 -5.796989 1 H s 26 -5.796989 2 H s - 49 -5.796989 3 H s 72 -5.796989 4 H s - 124 5.268525 5 C d 2 170 5.268525 6 C d 2 - + 96 16.476427 5 C s 142 16.476427 6 C s + 105 8.202942 5 C py 151 -8.202942 6 C py + 3 -5.796981 1 H s 26 -5.796981 2 H s + 49 -5.796981 3 H s 72 -5.796981 4 H s + 124 5.268524 5 C d 2 170 5.268524 6 C d 2 + Vector 96 Occ=0.000000D+00 E= 1.579696D+00 Symmetry=b3u - MO Center= -1.5D-13, 3.3D-14, -6.4D-17, r^2= 4.8D+00 + MO Center= 1.7D-12, -1.1D-11, -2.3D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 3.104215 5 C d -2 166 -3.104215 6 C d -2 - 12 -2.175757 1 H py 35 2.175757 2 H py - 58 2.175757 3 H py 81 -2.175757 4 H py - 101 -1.445741 5 C px 147 -1.445741 6 C px + 120 3.104214 5 C d -2 166 -3.104214 6 C d -2 + 12 -2.175758 1 H py 35 2.175758 2 H py + 58 2.175758 3 H py 81 -2.175758 4 H py + 101 -1.445742 5 C px 147 -1.445742 6 C px 9 -1.037369 1 H py 32 1.037369 2 H py - + Vector 97 Occ=0.000000D+00 E= 1.595339D+00 Symmetry=b1g - MO Center= -5.7D-13, -2.0D-12, 5.9D-16, r^2= 4.5D+00 + MO Center= -7.4D-12, 1.3D-11, 7.9D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 18.785507 5 C px 150 -18.785507 6 C px - 3 -12.047539 1 H s 26 12.047539 2 H s - 49 12.047539 3 H s 72 -12.047539 4 H s - 2 -4.433912 1 H s 25 4.433912 2 H s - 48 4.433912 3 H s 71 -4.433912 4 H s - + 104 18.785510 5 C px 150 -18.785510 6 C px + 3 -12.047542 1 H s 26 12.047542 2 H s + 49 12.047542 3 H s 72 -12.047542 4 H s + 2 -4.433911 1 H s 25 4.433911 2 H s + 48 4.433911 3 H s 71 -4.433911 4 H s + Vector 98 Occ=0.000000D+00 E= 1.601870D+00 Symmetry=b1u - MO Center= -2.8D-14, 3.8D-13, -1.8D-15, r^2= 3.3D+00 + MO Center= -2.6D-14, 2.7D-13, -2.9D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 1.969155 5 C f 2 183 1.969155 6 C f 2 103 1.224151 5 C pz 149 1.224151 6 C pz 20 0.801587 1 H d -1 43 0.801587 2 H d -1 66 -0.801587 3 H d -1 89 -0.801587 4 H d -1 - 10 -0.691730 1 H pz 33 -0.691730 2 H pz - + 10 -0.691729 1 H pz 33 -0.691729 2 H pz + Vector 99 Occ=0.000000D+00 E= 1.610774D+00 Symmetry=b2u - MO Center= -7.3D-12, -1.2D-11, -1.7D-14, r^2= 5.1D+00 + MO Center= 9.3D-12, 8.6D-12, -1.3D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 31.497283 5 C s 142 -31.497283 6 C s - 3 -13.765455 1 H s 26 -13.765455 2 H s - 49 13.765455 3 H s 72 13.765455 4 H s - 97 13.302946 5 C s 143 -13.302946 6 C s - 105 8.967091 5 C py 151 8.967091 6 C py - + 96 31.497280 5 C s 142 -31.497280 6 C s + 3 -13.765458 1 H s 26 -13.765458 2 H s + 49 13.765458 3 H s 72 13.765458 4 H s + 97 13.302948 5 C s 143 -13.302948 6 C s + 105 8.967097 5 C py 151 8.967097 6 C py + Vector 100 Occ=0.000000D+00 E= 1.643497D+00 Symmetry=b3g - MO Center= -1.2D-13, -5.9D-14, 1.7D-14, r^2= 4.1D+00 + MO Center= -6.9D-14, -4.9D-14, 1.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 5.315641 5 C pz 152 -5.315641 6 C pz @@ -1493,69 +1494,69 @@ 116 -1.954867 5 C d -1 162 -1.954867 6 C d -1 135 -1.393789 5 C f 0 181 1.393789 6 C f 0 137 0.985428 5 C f 2 183 -0.985428 6 C f 2 - + Vector 101 Occ=0.000000D+00 E= 1.677931D+00 Symmetry=ag - MO Center= -1.4D-13, 9.6D-12, 2.1D-15, r^2= 5.4D+00 + MO Center= 2.7D-12, -9.8D-12, 2.6D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 38.582062 5 C s 142 38.582062 6 C s - 3 -14.593483 1 H s 26 -14.593483 2 H s - 49 -14.593483 3 H s 72 -14.593483 4 H s - 2 -11.480835 1 H s 25 -11.480835 2 H s - 48 -11.480835 3 H s 71 -11.480835 4 H s - + 96 38.582077 5 C s 142 38.582077 6 C s + 3 -14.593488 1 H s 26 -14.593488 2 H s + 49 -14.593488 3 H s 72 -14.593488 4 H s + 2 -11.480839 1 H s 25 -11.480839 2 H s + 48 -11.480839 3 H s 71 -11.480839 4 H s + Vector 102 Occ=0.000000D+00 E= 1.724719D+00 Symmetry=b2u - MO Center= -2.9D-14, 1.2D-12, 7.2D-16, r^2= 4.3D+00 + MO Center= -6.2D-12, 1.4D-12, 1.2D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 41.221382 5 C s 142 -41.221382 6 C s - 97 18.996188 5 C s 143 -18.996188 6 C s - 105 -16.890785 5 C py 151 -16.890785 6 C py - 102 -3.755569 5 C py 108 -3.754472 5 C py - 148 -3.755569 6 C py 154 -3.754472 6 C py - + 96 41.221378 5 C s 142 -41.221378 6 C s + 97 18.996183 5 C s 143 -18.996183 6 C s + 105 -16.890779 5 C py 151 -16.890779 6 C py + 102 -3.755568 5 C py 108 -3.754470 5 C py + 148 -3.755568 6 C py 154 -3.754470 6 C py + Vector 103 Occ=0.000000D+00 E= 1.746638D+00 Symmetry=b3u - MO Center= 3.4D-12, -8.6D-13, 3.3D-16, r^2= 4.3D+00 + MO Center= -1.6D-12, 9.4D-13, 5.0D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.299056 1 H s 26 -7.299056 2 H s - 49 7.299056 3 H s 72 -7.299056 4 H s - 2 5.400744 1 H s 25 -5.400744 2 H s - 48 5.400744 3 H s 71 -5.400744 4 H s - 104 -4.671640 5 C px 150 -4.671640 6 C px - + 3 7.299065 1 H s 26 -7.299065 2 H s + 49 7.299065 3 H s 72 -7.299065 4 H s + 2 5.400748 1 H s 25 -5.400748 2 H s + 48 5.400748 3 H s 71 -5.400748 4 H s + 104 -4.671648 5 C px 150 -4.671648 6 C px + Vector 104 Occ=0.000000D+00 E= 1.868382D+00 Symmetry=b2u - MO Center= -7.9D-13, 8.8D-13, -2.9D-16, r^2= 4.6D+00 + MO Center= 5.1D-12, 3.9D-12, 4.7D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 22.571769 5 C py 151 22.571769 6 C py + 105 22.571776 5 C py 151 22.571776 6 C py 3 -17.007739 1 H s 26 -17.007739 2 H s 49 17.007739 3 H s 72 17.007739 4 H s - 97 16.090844 5 C s 143 -16.090844 6 C s - 124 10.494075 5 C d 2 170 -10.494075 6 C d 2 - + 97 16.090837 5 C s 143 -16.090837 6 C s + 124 10.494076 5 C d 2 170 -10.494076 6 C d 2 + Vector 105 Occ=0.000000D+00 E= 1.868942D+00 Symmetry=au - MO Center= 2.7D-14, 1.2D-12, -3.2D-15, r^2= 4.2D+00 + MO Center= 7.8D-15, 2.6D-12, -4.8D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 4.496980 5 C f -2 179 4.496980 6 C f -2 123 4.383421 5 C d 1 169 -4.383421 6 C d 1 13 2.166247 1 H pz 36 -2.166247 2 H pz 59 -2.166247 3 H pz 82 2.166247 4 H pz - 10 -1.773523 1 H pz 33 1.773523 2 H pz - + 10 -1.773521 1 H pz 33 1.773521 2 H pz + Vector 106 Occ=0.000000D+00 E= 1.884921D+00 Symmetry=ag - MO Center= -2.8D-12, -1.2D-12, 2.9D-16, r^2= 4.1D+00 + MO Center= -2.6D-12, -3.7D-13, 4.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 11.470025 5 C s 142 11.470025 6 C s - 2 -3.996747 1 H s 25 -3.996747 2 H s - 48 -3.996747 3 H s 71 -3.996747 4 H s - 124 4.005699 5 C d 2 170 4.005699 6 C d 2 - 3 -3.616339 1 H s 26 -3.616339 2 H s - + 96 11.470009 5 C s 142 11.470009 6 C s + 2 -3.996743 1 H s 25 -3.996743 2 H s + 48 -3.996743 3 H s 71 -3.996743 4 H s + 124 4.005698 5 C d 2 170 4.005698 6 C d 2 + 3 -3.616334 1 H s 26 -3.616334 2 H s + Vector 107 Occ=0.000000D+00 E= 1.887787D+00 Symmetry=b2g - MO Center= -5.4D-14, -5.9D-12, -8.4D-17, r^2= 4.0D+00 + MO Center= 2.6D-14, -2.4D-12, 3.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.942375 5 C d 1 164 2.942375 6 C d 1 @@ -1563,59 +1564,59 @@ 56 2.496840 3 H pz 79 -2.496840 4 H pz 133 -1.783450 5 C f -2 179 1.783450 6 C f -2 22 1.007636 1 H d 1 45 1.007636 2 H d 1 - + Vector 108 Occ=0.000000D+00 E= 1.905095D+00 Symmetry=au - MO Center= 1.0D-12, 4.8D-12, 6.6D-15, r^2= 4.0D+00 + MO Center= 1.1D-12, 1.8D-14, 4.8D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.637006 5 C d 1 164 -2.637006 6 C d 1 - 10 2.332248 1 H pz 33 -2.332248 2 H pz - 56 -2.332248 3 H pz 79 2.332248 4 H pz - 133 -1.225373 5 C f -2 179 -1.225373 6 C f -2 - 22 0.957245 1 H d 1 45 0.957245 2 H d 1 - + 118 2.637005 5 C d 1 164 -2.637005 6 C d 1 + 10 2.332249 1 H pz 33 -2.332249 2 H pz + 56 -2.332249 3 H pz 79 2.332249 4 H pz + 133 -1.225376 5 C f -2 179 -1.225376 6 C f -2 + 22 0.957246 1 H d 1 45 0.957246 2 H d 1 + Vector 109 Occ=0.000000D+00 E= 1.919690D+00 Symmetry=b1g - MO Center= 5.8D-12, -1.1D-12, -7.1D-15, r^2= 4.4D+00 + MO Center= 1.5D-11, -1.2D-12, 1.8D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 46.218007 1 H s 26 -46.218007 2 H s - 49 -46.218007 3 H s 72 46.218007 4 H s - 104 -29.422509 5 C px 150 29.422509 6 C px - 120 -13.844738 5 C d -2 166 -13.844738 6 C d -2 - 11 -7.845751 1 H px 34 -7.845751 2 H px - + 3 46.218000 1 H s 26 -46.218000 2 H s + 49 -46.218000 3 H s 72 46.218000 4 H s + 104 -29.422505 5 C px 150 29.422505 6 C px + 120 -13.844736 5 C d -2 166 -13.844736 6 C d -2 + 11 -7.845750 1 H px 34 -7.845750 2 H px + Vector 110 Occ=0.000000D+00 E= 2.045912D+00 Symmetry=b1g - MO Center= -6.4D-12, -1.1D-11, 3.1D-15, r^2= 5.6D+00 + MO Center= -1.8D-12, -7.0D-13, 1.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 53.101912 1 H s 26 -53.101912 2 H s - 49 -53.101912 3 H s 72 53.101912 4 H s - 120 -27.271036 5 C d -2 166 -27.271036 6 C d -2 - 115 -12.249277 5 C d -2 161 -12.249277 6 C d -2 - 2 11.283859 1 H s 25 -11.283859 2 H s - + 3 53.101906 1 H s 26 -53.101906 2 H s + 49 -53.101906 3 H s 72 53.101906 4 H s + 120 -27.271028 5 C d -2 166 -27.271028 6 C d -2 + 115 -12.249275 5 C d -2 161 -12.249275 6 C d -2 + 2 11.283858 1 H s 25 -11.283858 2 H s + Vector 111 Occ=0.000000D+00 E= 2.073585D+00 Symmetry=b2u - MO Center= 1.2D-11, 9.7D-13, 4.2D-17, r^2= 4.2D+00 + MO Center= -4.2D-12, -3.5D-12, -4.2D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 17.110766 5 C s 142 -17.110766 6 C s - 105 -12.538156 5 C py 151 -12.538156 6 C py - 124 -3.920783 5 C d 2 170 3.920783 6 C d 2 - 3 3.594833 1 H s 26 3.594833 2 H s - 49 -3.594833 3 H s 72 -3.594833 4 H s - + 96 17.110763 5 C s 142 -17.110763 6 C s + 105 -12.538142 5 C py 151 -12.538142 6 C py + 124 -3.920781 5 C d 2 170 3.920781 6 C d 2 + 3 3.594825 1 H s 26 3.594825 2 H s + 49 -3.594825 3 H s 72 -3.594825 4 H s + Vector 112 Occ=0.000000D+00 E= 2.099982D+00 Symmetry=b3u - MO Center= -3.0D-13, 1.0D-11, 3.4D-16, r^2= 4.8D+00 + MO Center= 1.1D-12, -9.2D-13, 5.3D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -7.619859 5 C px 150 -7.619859 6 C px - 3 7.238603 1 H s 26 -7.238603 2 H s - 49 7.238603 3 H s 72 -7.238603 4 H s - 138 -7.173109 5 C f 3 184 -7.173109 6 C f 3 - 2 4.894330 1 H s 25 -4.894330 2 H s - + 104 -7.619857 5 C px 150 -7.619857 6 C px + 3 7.238601 1 H s 26 -7.238601 2 H s + 49 7.238601 3 H s 72 -7.238601 4 H s + 138 -7.173108 5 C f 3 184 -7.173108 6 C f 3 + 2 4.894329 1 H s 25 -4.894329 2 H s + Vector 113 Occ=0.000000D+00 E= 2.142873D+00 Symmetry=b3g - MO Center= -1.2D-12, 1.1D-13, 5.2D-16, r^2= 4.1D+00 + MO Center= -1.2D-12, -3.2D-14, 6.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 4.857350 5 C d -1 162 4.857350 6 C d -1 @@ -1623,89 +1624,89 @@ 10 -2.777954 1 H pz 33 -2.777954 2 H pz 56 2.777954 3 H pz 79 2.777954 4 H pz 13 -1.397570 1 H pz 36 -1.397570 2 H pz - + Vector 114 Occ=0.000000D+00 E= 2.216154D+00 Symmetry=b1g - MO Center= 1.1D-13, 4.2D-13, 5.4D-17, r^2= 3.9D+00 + MO Center= 3.1D-13, 9.0D-13, -2.1D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 9.885235 1 H s 25 -9.885235 2 H s - 48 -9.885235 3 H s 71 9.885235 4 H s - 115 -8.973294 5 C d -2 161 -8.973294 6 C d -2 + 2 9.885238 1 H s 25 -9.885238 2 H s + 48 -9.885238 3 H s 71 9.885238 4 H s + 115 -8.973297 5 C d -2 161 -8.973297 6 C d -2 104 -7.132870 5 C px 150 7.132870 6 C px - 120 4.805043 5 C d -2 166 4.805043 6 C d -2 - + 120 4.805037 5 C d -2 166 4.805037 6 C d -2 + Vector 115 Occ=0.000000D+00 E= 2.296798D+00 Symmetry=ag - MO Center= -3.1D-13, 8.3D-14, -1.8D-16, r^2= 4.0D+00 + MO Center= -7.1D-13, 4.1D-13, -8.2D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.387685 5 C s 142 16.387685 6 C s - 3 -6.027764 1 H s 26 -6.027764 2 H s - 49 -6.027764 3 H s 72 -6.027764 4 H s - 105 5.339396 5 C py 151 -5.339396 6 C py - 2 -5.247612 1 H s 25 -5.247612 2 H s - + 96 16.387675 5 C s 142 16.387675 6 C s + 3 -6.027760 1 H s 26 -6.027760 2 H s + 49 -6.027760 3 H s 72 -6.027760 4 H s + 105 5.339393 5 C py 151 -5.339393 6 C py + 2 -5.247609 1 H s 25 -5.247609 2 H s + Vector 116 Occ=0.000000D+00 E= 2.388810D+00 Symmetry=b2u - MO Center= -1.9D-12, 6.6D-13, -1.0D-17, r^2= 3.8D+00 + MO Center= 5.8D-13, 5.5D-14, 1.9D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.841544 5 C py 151 8.841544 6 C py - 119 -6.664046 5 C d 2 165 6.664046 6 C d 2 - 102 -4.865024 5 C py 148 -4.865024 6 C py + 105 8.841543 5 C py 151 8.841543 6 C py + 119 -6.664047 5 C d 2 165 6.664047 6 C d 2 + 102 -4.865025 5 C py 148 -4.865025 6 C py 132 4.375223 5 C f -3 178 4.375223 6 C f -3 - 96 4.234239 5 C s 142 -4.234239 6 C s - + 96 4.234238 5 C s 142 -4.234238 6 C s + Vector 117 Occ=0.000000D+00 E= 2.561066D+00 Symmetry=b1u - MO Center= -3.7D-14, 6.5D-14, -2.5D-16, r^2= 2.2D+00 + MO Center= -1.1D-14, 1.1D-13, 2.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.033262 5 C pz 149 2.033262 6 C pz 10 -0.917137 1 H pz 33 -0.917137 2 H pz 56 -0.917137 3 H pz 79 -0.917137 4 H pz - 106 0.900137 5 C pz 152 0.900137 6 C pz + 106 0.900138 5 C pz 152 0.900138 6 C pz 100 -0.804730 5 C pz 146 -0.804730 6 C pz - + Vector 118 Occ=0.000000D+00 E= 2.714619D+00 Symmetry=ag - MO Center= -5.2D-12, -8.9D-14, 9.3D-17, r^2= 1.9D+00 + MO Center= -7.3D-12, -7.3D-14, 9.9D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.015207 5 C py 148 -1.015207 6 C py + 102 1.015208 5 C py 148 -1.015208 6 C py 97 0.804844 5 C s 143 0.804844 6 C s - 105 0.731083 5 C py 151 -0.731083 6 C py + 105 0.731082 5 C py 151 -0.731082 6 C py 12 -0.603840 1 H py 35 -0.603840 2 H py 58 0.603840 3 H py 81 0.603840 4 H py - + Vector 119 Occ=0.000000D+00 E= 2.719795D+00 Symmetry=b3u - MO Center= 5.5D-12, 1.5D-12, -1.9D-16, r^2= 2.9D+00 + MO Center= 7.0D-12, 1.6D-12, -8.3D-17, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.400286 1 H s 26 -7.400286 2 H s - 49 7.400286 3 H s 72 -7.400286 4 H s - 104 -6.597812 5 C px 150 -6.597812 6 C px - 2 4.198131 1 H s 25 -4.198131 2 H s - 48 4.198131 3 H s 71 -4.198131 4 H s - - Vector 120 Occ=0.000000D+00 E= 2.918378D+00 Symmetry=b3g - MO Center= 9.2D-15, 8.1D-14, -1.9D-16, r^2= 1.8D+00 + 3 7.400284 1 H s 26 -7.400284 2 H s + 49 7.400284 3 H s 72 -7.400284 4 H s + 104 -6.597810 5 C px 150 -6.597810 6 C px + 2 4.198130 1 H s 25 -4.198130 2 H s + 48 4.198130 3 H s 71 -4.198130 4 H s + + Vector 120 Occ=0.000000D+00 E= 2.918377D+00 Symmetry=b3g + MO Center= 8.1D-15, 8.8D-14, -5.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.989992 5 C pz 149 -1.989992 6 C pz 106 1.053784 5 C pz 152 -1.053784 6 C pz 137 -0.829129 5 C f 2 183 0.829129 6 C f 2 - 100 -0.693763 5 C pz 146 0.693763 6 C pz + 100 -0.693764 5 C pz 146 0.693764 6 C pz 135 -0.654963 5 C f 0 181 0.654963 6 C f 0 - + Vector 121 Occ=0.000000D+00 E= 2.942708D+00 Symmetry=ag - MO Center= -2.0D-14, 4.0D-14, -7.5D-16, r^2= 1.8D+00 + MO Center= 3.0D-14, -5.0D-14, -6.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 1.275190 5 C f -3 178 -1.275190 6 C f -3 + 132 1.275189 5 C f -3 178 -1.275189 6 C f -3 95 -0.989790 5 C s 141 -0.989790 6 C s - 94 -0.935591 5 C s 140 -0.935591 6 C s + 94 -0.935590 5 C s 140 -0.935590 6 C s 102 -0.896633 5 C py 148 0.896633 6 C py 124 0.871030 5 C d 2 170 0.871030 6 C d 2 - + Vector 122 Occ=0.000000D+00 E= 2.951720D+00 Symmetry=b1u - MO Center= 3.7D-16, -1.8D-13, 7.4D-16, r^2= 1.4D+00 + MO Center= 1.5D-14, -1.3D-13, 5.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.386599 5 C pz 149 1.386599 6 C pz @@ -1713,19 +1714,19 @@ 116 0.842335 5 C d -1 162 -0.842335 6 C d -1 111 -0.679996 5 C d -1 157 0.679996 6 C d -1 10 -0.423184 1 H pz 33 -0.423184 2 H pz - + Vector 123 Occ=0.000000D+00 E= 2.976639D+00 Symmetry=b1g - MO Center= -5.9D-14, -9.9D-13, 1.2D-16, r^2= 2.7D+00 + MO Center= 2.6D-14, -9.1D-13, -5.9D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.876209 5 C px 150 -6.876209 6 C px + 104 6.876206 5 C px 150 -6.876206 6 C px 120 -4.317257 5 C d -2 166 -4.317257 6 C d -2 - 3 2.407360 1 H s 26 -2.407360 2 H s - 49 -2.407360 3 H s 72 2.407360 4 H s - 115 -1.655042 5 C d -2 161 -1.655042 6 C d -2 - + 3 2.407364 1 H s 26 -2.407364 2 H s + 49 -2.407364 3 H s 72 2.407364 4 H s + 115 -1.655043 5 C d -2 161 -1.655043 6 C d -2 + Vector 124 Occ=0.000000D+00 E= 2.983830D+00 Symmetry=b2g - MO Center= -2.7D-14, -2.5D-14, 2.3D-16, r^2= 1.7D+00 + MO Center= -4.5D-14, -2.4D-14, 1.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.242753 5 C d 1 164 1.242753 6 C d 1 @@ -1733,19 +1734,19 @@ 10 0.509722 1 H pz 33 -0.509722 2 H pz 56 0.509722 3 H pz 79 -0.509722 4 H pz 133 -0.459312 5 C f -2 179 0.459312 6 C f -2 - + Vector 125 Occ=0.000000D+00 E= 3.056879D+00 Symmetry=b2u - MO Center= 6.3D-13, -2.7D-13, 1.2D-16, r^2= 3.3D+00 + MO Center= 8.0D-14, -4.1D-14, 1.3D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.473105 5 C py 151 8.473105 6 C py - 3 -3.678128 1 H s 26 -3.678128 2 H s - 49 3.678128 3 H s 72 3.678128 4 H s - 96 -3.490988 5 C s 132 3.492352 5 C f -3 - 142 3.490988 6 C s 178 3.492352 6 C f -3 - + 105 8.473096 5 C py 151 8.473096 6 C py + 3 -3.678124 1 H s 26 -3.678124 2 H s + 49 3.678124 3 H s 72 3.678124 4 H s + 96 -3.490979 5 C s 132 3.492352 5 C f -3 + 142 3.490979 6 C s 178 3.492352 6 C f -3 + Vector 126 Occ=0.000000D+00 E= 3.117573D+00 Symmetry=au - MO Center= -4.3D-14, -1.9D-14, -7.6D-16, r^2= 2.1D+00 + MO Center= -5.6D-14, -5.8D-14, -1.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 1.267890 5 C d 1 169 -1.267890 6 C d 1 @@ -1753,19 +1754,19 @@ 13 0.763207 1 H pz 36 -0.763207 2 H pz 59 -0.763207 3 H pz 82 0.763207 4 H pz 113 0.556388 5 C d 1 159 -0.556388 6 C d 1 - + Vector 127 Occ=0.000000D+00 E= 3.155321D+00 Symmetry=b2g - MO Center= 5.3D-14, 3.3D-14, 8.5D-16, r^2= 1.9D+00 + MO Center= 3.0D-14, 5.5D-14, 9.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.833932 5 C d 1 164 0.833932 6 C d 1 + 118 0.833933 5 C d 1 164 0.833933 6 C d 1 126 -0.796525 5 C f -2 172 0.796525 6 C f -2 10 0.640407 1 H pz 33 -0.640407 2 H pz 56 0.640407 3 H pz 79 -0.640407 4 H pz 22 0.373624 1 H d 1 45 0.373624 2 H d 1 - + Vector 128 Occ=0.000000D+00 E= 3.168746D+00 Symmetry=b1u - MO Center= -5.4D-14, 9.4D-14, -4.4D-17, r^2= 1.9D+00 + MO Center= -7.8D-15, 8.4D-14, -1.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.920499 5 C pz 149 0.920499 6 C pz @@ -1773,49 +1774,49 @@ 128 -0.661323 5 C f 0 174 -0.661323 6 C f 0 10 -0.614629 1 H pz 33 -0.614629 2 H pz 56 -0.614629 3 H pz 79 -0.614629 4 H pz - + Vector 129 Occ=0.000000D+00 E= 3.173081D+00 Symmetry=b3u - MO Center= -6.5D-13, 3.4D-13, -8.2D-16, r^2= 2.1D+00 + MO Center= -2.0D-13, -1.8D-13, -8.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -5.457251 5 C px 150 -5.457251 6 C px - 3 5.427088 1 H s 26 -5.427088 2 H s - 49 5.427088 3 H s 72 -5.427088 4 H s - 2 4.254454 1 H s 25 -4.254454 2 H s - 48 4.254454 3 H s 71 -4.254454 4 H s - + 104 -5.457239 5 C px 150 -5.457239 6 C px + 3 5.427076 1 H s 26 -5.427076 2 H s + 49 5.427076 3 H s 72 -5.427076 4 H s + 2 4.254445 1 H s 25 -4.254445 2 H s + 48 4.254445 3 H s 71 -4.254445 4 H s + Vector 130 Occ=0.000000D+00 E= 3.263821D+00 Symmetry=ag - MO Center= 1.0D-12, -5.3D-12, 2.8D-16, r^2= 2.1D+00 + MO Center= 8.0D-13, -4.8D-12, 1.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.934854 5 C py 151 -2.934854 6 C py - 119 2.498214 5 C d 2 165 2.498214 6 C d 2 - 102 -2.039955 5 C py 148 2.039955 6 C py - 124 1.657250 5 C d 2 170 1.657250 6 C d 2 - 8 -1.045582 1 H px 31 1.045582 2 H px - + 105 2.934856 5 C py 151 -2.934856 6 C py + 119 2.498215 5 C d 2 165 2.498215 6 C d 2 + 102 -2.039954 5 C py 148 2.039954 6 C py + 124 1.657251 5 C d 2 170 1.657251 6 C d 2 + 8 -1.045581 1 H px 31 1.045581 2 H px + Vector 131 Occ=0.000000D+00 E= 3.294970D+00 Symmetry=b3g - MO Center= 8.8D-14, -1.3D-13, 7.1D-17, r^2= 2.2D+00 + MO Center= 4.9D-14, -7.5D-14, 2.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 3.556920 5 C pz 152 -3.556920 6 C pz + 106 3.556921 5 C pz 152 -3.556921 6 C pz 103 2.487022 5 C pz 149 -2.487022 6 C pz 116 -2.057573 5 C d -1 162 -2.057573 6 C d -1 137 -1.083664 5 C f 2 183 1.083664 6 C f 2 121 -0.838904 5 C d -1 167 -0.838904 6 C d -1 - + Vector 132 Occ=0.000000D+00 E= 3.302628D+00 Symmetry=b2u - MO Center= -3.3D-12, 4.9D-12, 6.0D-16, r^2= 2.8D+00 + MO Center= -4.6D-13, 5.6D-12, -6.7D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 31.371506 5 C s 142 -31.371506 6 C s + 96 31.371516 5 C s 142 -31.371516 6 C s 105 -23.628958 5 C py 151 -23.628958 6 C py - 3 9.541568 1 H s 26 9.541568 2 H s - 49 -9.541568 3 H s 72 -9.541568 4 H s - 102 -6.997990 5 C py 148 -6.997990 6 C py - - Vector 133 Occ=0.000000D+00 E= 3.394283D+00 Symmetry=b1u - MO Center= -7.2D-15, -2.6D-14, 1.7D-16, r^2= 2.3D+00 + 3 9.541565 1 H s 26 9.541565 2 H s + 49 -9.541565 3 H s 72 -9.541565 4 H s + 102 -6.997987 5 C py 148 -6.997987 6 C py + + Vector 133 Occ=0.000000D+00 E= 3.394282D+00 Symmetry=b1u + MO Center= -5.1D-15, -6.5D-15, 1.9D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 0.666533 5 C f 2 183 0.666533 6 C f 2 @@ -1823,79 +1824,79 @@ 116 -0.427457 5 C d -1 162 0.427457 6 C d -1 111 0.354604 5 C d -1 121 0.353331 5 C d -1 157 -0.354604 6 C d -1 167 -0.353331 6 C d -1 - + Vector 134 Occ=0.000000D+00 E= 3.398186D+00 Symmetry=b3u - MO Center= 2.6D-14, -1.4D-13, 5.8D-17, r^2= 2.3D+00 + MO Center= 2.0D-12, -4.8D-13, -6.7D-18, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 3.056784 5 C px 150 3.056784 6 C px - 3 -2.636132 1 H s 26 2.636132 2 H s - 49 -2.636132 3 H s 72 2.636132 4 H s - 101 1.756851 5 C px 147 1.756851 6 C px - 2 -1.020569 1 H s 25 1.020569 2 H s - + 104 3.056737 5 C px 150 3.056737 6 C px + 3 -2.636080 1 H s 26 2.636080 2 H s + 49 -2.636080 3 H s 72 2.636080 4 H s + 101 1.756816 5 C px 147 1.756816 6 C px + 2 -1.020528 1 H s 25 1.020528 2 H s + Vector 135 Occ=0.000000D+00 E= 3.417741D+00 Symmetry=ag - MO Center= -1.2D-13, 6.2D-13, 1.9D-16, r^2= 2.7D+00 + MO Center= -3.7D-12, -5.3D-13, -2.9D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 9.573990 5 C s 142 9.573990 6 C s - 2 -3.438129 1 H s 25 -3.438129 2 H s - 48 -3.438129 3 H s 71 -3.438129 4 H s - 3 -3.384096 1 H s 26 -3.384096 2 H s - 49 -3.384096 3 H s 72 -3.384096 4 H s - + 96 9.573970 5 C s 142 9.573970 6 C s + 2 -3.438123 1 H s 25 -3.438123 2 H s + 48 -3.438123 3 H s 71 -3.438123 4 H s + 3 -3.384090 1 H s 26 -3.384090 2 H s + 49 -3.384090 3 H s 72 -3.384090 4 H s + Vector 136 Occ=0.000000D+00 E= 3.438142D+00 Symmetry=b3u - MO Center= -9.6D-14, 3.6D-12, 1.1D-16, r^2= 2.5D+00 + MO Center= 1.4D-12, 1.1D-12, 1.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 9.174568 1 H s 26 -9.174568 2 H s - 49 9.174568 3 H s 72 -9.174568 4 H s - 104 -8.502788 5 C px 150 -8.502788 6 C px - 2 7.042162 1 H s 25 -7.042162 2 H s - 48 7.042162 3 H s 71 -7.042162 4 H s - + 3 9.174590 1 H s 26 -9.174590 2 H s + 49 9.174590 3 H s 72 -9.174590 4 H s + 104 -8.502812 5 C px 150 -8.502812 6 C px + 2 7.042174 1 H s 25 -7.042174 2 H s + 48 7.042174 3 H s 71 -7.042174 4 H s + Vector 137 Occ=0.000000D+00 E= 3.486172D+00 Symmetry=b3g - MO Center= -5.2D-15, 1.1D-13, 1.9D-16, r^2= 2.1D+00 + MO Center= -9.3D-16, 7.8D-14, -6.4D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.835452 5 C d -1 162 3.835452 6 C d -1 - 106 -2.331781 5 C pz 152 2.331781 6 C pz + 106 -2.331780 5 C pz 152 2.331780 6 C pz 103 -2.040555 5 C pz 149 2.040555 6 C pz 121 0.764777 5 C d -1 167 0.764777 6 C d -1 130 0.691804 5 C f 2 176 -0.691804 6 C f 2 - + Vector 138 Occ=0.000000D+00 E= 3.528384D+00 Symmetry=ag - MO Center= 3.0D-13, -1.3D-12, 1.3D-16, r^2= 2.2D+00 + MO Center= 6.4D-14, 2.7D-13, 8.1D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 20.453021 5 C s 142 20.453021 6 C s - 2 -6.642540 1 H s 25 -6.642540 2 H s - 48 -6.642540 3 H s 71 -6.642540 4 H s - 3 -6.523789 1 H s 26 -6.523789 2 H s - 49 -6.523789 3 H s 72 -6.523789 4 H s - + 96 20.453030 5 C s 142 20.453030 6 C s + 2 -6.642544 1 H s 25 -6.642544 2 H s + 48 -6.642544 3 H s 71 -6.642544 4 H s + 3 -6.523792 1 H s 26 -6.523792 2 H s + 49 -6.523792 3 H s 72 -6.523792 4 H s + Vector 139 Occ=0.000000D+00 E= 3.528767D+00 Symmetry=b1g - MO Center= 1.2D-12, -3.7D-12, 9.8D-16, r^2= 2.5D+00 + MO Center= -1.1D-12, 8.2D-13, 1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 28.733600 1 H s 26 -28.733600 2 H s - 49 -28.733600 3 H s 72 28.733600 4 H s - 104 -18.943742 5 C px 150 18.943742 6 C px - 2 10.369331 1 H s 25 -10.369331 2 H s - 48 -10.369331 3 H s 71 10.369331 4 H s - + 3 28.733569 1 H s 26 -28.733569 2 H s + 49 -28.733569 3 H s 72 28.733569 4 H s + 104 -18.943720 5 C px 150 18.943720 6 C px + 2 10.369320 1 H s 25 -10.369320 2 H s + 48 -10.369320 3 H s 71 10.369320 4 H s + Vector 140 Occ=0.000000D+00 E= 3.565814D+00 Symmetry=b2u - MO Center= -1.8D-13, 1.4D-13, -3.4D-16, r^2= 1.9D+00 + MO Center= -5.4D-13, 9.5D-14, 1.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 15.860446 5 C s 142 -15.860446 6 C s - 97 10.025750 5 C s 143 -10.025750 6 C s - 3 -4.850424 1 H s 26 -4.850424 2 H s - 49 4.850424 3 H s 72 4.850424 4 H s - 2 -4.818473 1 H s 25 -4.818473 2 H s - + 96 15.860433 5 C s 142 -15.860433 6 C s + 97 10.025753 5 C s 143 -10.025753 6 C s + 3 -4.850427 1 H s 26 -4.850427 2 H s + 49 4.850427 3 H s 72 4.850427 4 H s + 2 -4.818470 1 H s 25 -4.818470 2 H s + Vector 141 Occ=0.000000D+00 E= 3.692240D+00 Symmetry=b2g - MO Center= 5.2D-15, 5.4D-14, 5.1D-17, r^2= 3.0D+00 + MO Center= 8.1D-15, 6.4D-14, 8.1D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.455936 1 H d -1 38 -0.455936 2 H d -1 @@ -1903,19 +1904,19 @@ 123 0.453570 5 C d 1 169 0.453570 6 C d 1 13 0.435720 1 H pz 36 -0.435720 2 H pz 59 0.435720 3 H pz 82 -0.435720 4 H pz - + Vector 142 Occ=0.000000D+00 E= 3.693464D+00 Symmetry=b1g - MO Center= 1.4D-12, 4.3D-14, 5.4D-16, r^2= 2.6D+00 + MO Center= 1.1D-13, -7.0D-13, 3.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 23.394344 1 H s 26 -23.394344 2 H s - 49 -23.394344 3 H s 72 23.394344 4 H s - 104 -15.107710 5 C px 150 15.107710 6 C px - 120 -7.613443 5 C d -2 166 -7.613443 6 C d -2 - 115 -5.787825 5 C d -2 161 -5.787825 6 C d -2 - + 3 23.394389 1 H s 26 -23.394389 2 H s + 49 -23.394389 3 H s 72 23.394389 4 H s + 104 -15.107736 5 C px 150 15.107736 6 C px + 120 -7.613456 5 C d -2 166 -7.613456 6 C d -2 + 115 -5.787833 5 C d -2 161 -5.787833 6 C d -2 + Vector 143 Occ=0.000000D+00 E= 3.759431D+00 Symmetry=b3u - MO Center= -5.7D-14, -4.3D-13, 6.3D-17, r^2= 2.8D+00 + MO Center= -2.6D-13, 8.7D-13, 3.9D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.802096 5 C px 147 5.802096 6 C px @@ -1923,19 +1924,19 @@ 48 -2.606416 3 H s 71 2.606416 4 H s 9 1.948693 1 H py 32 -1.948693 2 H py 55 -1.948693 3 H py 78 1.948693 4 H py - + Vector 144 Occ=0.000000D+00 E= 3.780095D+00 Symmetry=b2u - MO Center= -1.3D-12, 6.7D-13, -3.1D-16, r^2= 2.3D+00 + MO Center= 1.1D-12, 4.5D-13, 1.8D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.831045 5 C py 148 8.831045 6 C py - 119 5.408024 5 C d 2 165 -5.408024 6 C d 2 - 97 -5.268217 5 C s 143 5.268217 6 C s - 2 -3.911057 1 H s 25 -3.911057 2 H s - 48 3.911057 3 H s 71 3.911057 4 H s - + 102 8.831049 5 C py 148 8.831049 6 C py + 119 5.408028 5 C d 2 165 -5.408028 6 C d 2 + 97 -5.268211 5 C s 143 5.268211 6 C s + 2 -3.911060 1 H s 25 -3.911060 2 H s + 48 3.911060 3 H s 71 3.911060 4 H s + Vector 145 Occ=0.000000D+00 E= 3.794814D+00 Symmetry=au - MO Center= 1.5D-13, -7.4D-14, -1.4D-16, r^2= 2.3D+00 + MO Center= 7.5D-14, -9.6D-14, 2.7D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.270937 5 C d 1 164 -2.270937 6 C d 1 @@ -1943,39 +1944,39 @@ 123 1.147635 5 C d 1 169 -1.147635 6 C d 1 13 0.731374 1 H pz 36 -0.731374 2 H pz 59 -0.731374 3 H pz 82 0.731374 4 H pz - + Vector 146 Occ=0.000000D+00 E= 3.852083D+00 Symmetry=ag - MO Center= -4.8D-13, 5.8D-13, 4.8D-17, r^2= 2.7D+00 + MO Center= -2.1D-13, -2.9D-14, 1.7D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.846128 5 C s 142 4.846128 6 C s + 96 4.846132 5 C s 142 4.846132 6 C s 119 1.898343 5 C d 2 165 1.898343 6 C d 2 105 1.778794 5 C py 151 -1.778794 6 C py - 3 -1.747813 1 H s 26 -1.747813 2 H s - 49 -1.747813 3 H s 72 -1.747813 4 H s - + 3 -1.747815 1 H s 26 -1.747815 2 H s + 49 -1.747815 3 H s 72 -1.747815 4 H s + Vector 147 Occ=0.000000D+00 E= 3.919474D+00 Symmetry=b1g - MO Center= -2.4D-12, 6.8D-13, -7.5D-16, r^2= 2.6D+00 + MO Center= 1.1D-13, -2.0D-14, -3.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 17.555887 1 H s 26 -17.555887 2 H s - 49 -17.555887 3 H s 72 17.555887 4 H s - 120 -11.437520 5 C d -2 166 -11.437520 6 C d -2 - 104 4.370122 5 C px 150 -4.370122 6 C px - 101 2.903535 5 C px 147 -2.903535 6 C px - + 3 17.555871 1 H s 26 -17.555871 2 H s + 49 -17.555871 3 H s 72 17.555871 4 H s + 120 -11.437517 5 C d -2 166 -11.437517 6 C d -2 + 104 4.370135 5 C px 150 -4.370135 6 C px + 101 2.903534 5 C px 147 -2.903534 6 C px + Vector 148 Occ=0.000000D+00 E= 3.987905D+00 Symmetry=b3u - MO Center= 2.5D-13, -9.4D-13, -2.8D-17, r^2= 2.7D+00 + MO Center= -9.5D-15, -2.9D-15, 3.0D-19, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.789591 1 H s 26 -1.789591 2 H s - 49 1.789591 3 H s 72 -1.789591 4 H s - 101 -1.771181 5 C px 147 -1.771181 6 C px - 2 1.664464 1 H s 25 -1.664464 2 H s - 48 1.664464 3 H s 71 -1.664464 4 H s - + 3 1.789595 1 H s 26 -1.789595 2 H s + 49 1.789595 3 H s 72 -1.789595 4 H s + 101 -1.771186 5 C px 147 -1.771186 6 C px + 2 1.664469 1 H s 25 -1.664469 2 H s + 48 1.664469 3 H s 71 -1.664469 4 H s + Vector 149 Occ=0.000000D+00 E= 4.013923D+00 Symmetry=b3g - MO Center= -7.5D-13, -7.4D-14, -3.9D-16, r^2= 2.4D+00 + MO Center= -7.5D-13, -9.0D-14, -3.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.638750 5 C d -1 162 1.638750 6 C d -1 @@ -1983,9 +1984,9 @@ 121 1.353090 5 C d -1 167 1.353090 6 C d -1 13 -0.610881 1 H pz 36 -0.610881 2 H pz 59 0.610881 3 H pz 82 0.610881 4 H pz - + Vector 150 Occ=0.000000D+00 E= 4.058863D+00 Symmetry=au - MO Center= 6.0D-13, 3.1D-14, -9.0D-17, r^2= 2.5D+00 + MO Center= 6.5D-13, 2.0D-14, -4.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.870500 1 H pz 33 -0.870500 2 H pz @@ -1993,69 +1994,69 @@ 123 0.761838 5 C d 1 169 -0.761838 6 C d 1 13 0.694815 1 H pz 36 -0.694815 2 H pz 59 -0.694815 3 H pz 82 0.694815 4 H pz - + Vector 151 Occ=0.000000D+00 E= 4.060577D+00 Symmetry=b2u - MO Center= 3.7D-12, 5.6D-14, 3.2D-16, r^2= 2.8D+00 + MO Center= -1.5D-12, -3.5D-14, 3.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 12.453910 5 C py 151 12.453910 6 C py + 105 12.453912 5 C py 151 12.453912 6 C py 3 -7.562000 1 H s 26 -7.562000 2 H s 49 7.562000 3 H s 72 7.562000 4 H s - 97 6.442575 5 C s 143 -6.442575 6 C s + 97 6.442572 5 C s 143 -6.442572 6 C s 124 4.598888 5 C d 2 170 -4.598888 6 C d 2 - + Vector 152 Occ=0.000000D+00 E= 4.196675D+00 Symmetry=b1u - MO Center= 1.6D-14, 5.6D-14, -5.7D-16, r^2= 2.5D+00 + MO Center= 6.6D-15, 8.0D-14, -5.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.664769 5 C pz 152 0.664769 6 C pz - 130 0.590680 5 C f 2 176 0.590680 6 C f 2 + 130 0.590679 5 C f 2 176 0.590679 6 C f 2 15 0.492205 1 H d -1 38 0.492205 2 H d -1 61 -0.492205 3 H d -1 84 -0.492205 4 H d -1 116 0.455984 5 C d -1 162 -0.455984 6 C d -1 - + Vector 153 Occ=0.000000D+00 E= 4.232507D+00 Symmetry=ag - MO Center= -7.1D-14, 1.9D-13, 5.7D-16, r^2= 2.5D+00 + MO Center= -1.5D-14, 7.1D-15, 5.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.680295 5 C py 151 -2.680295 6 C py - 2 1.044825 1 H s 25 1.044825 2 H s - 48 1.044825 3 H s 71 1.044825 4 H s + 105 2.680296 5 C py 151 -2.680296 6 C py + 2 1.044824 1 H s 25 1.044824 2 H s + 48 1.044824 3 H s 71 1.044824 4 H s 9 -0.999706 1 H py 32 -0.999706 2 H py 55 0.999706 3 H py 78 0.999706 4 H py - - Vector 154 Occ=0.000000D+00 E= 4.243521D+00 Symmetry=b1g - MO Center= 4.0D-12, 5.9D-13, 4.0D-16, r^2= 2.7D+00 + + Vector 154 Occ=0.000000D+00 E= 4.243522D+00 Symmetry=b1g + MO Center= 1.2D-12, 2.9D-14, 7.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 14.268893 5 C d -2 161 14.268893 6 C d -2 - 2 -12.430814 1 H s 25 12.430814 2 H s - 48 12.430814 3 H s 71 -12.430814 4 H s - 101 6.023896 5 C px 147 -6.023896 6 C px - 8 4.734180 1 H px 31 4.734180 2 H px - + 115 14.268896 5 C d -2 161 14.268896 6 C d -2 + 2 -12.430819 1 H s 25 12.430819 2 H s + 48 12.430819 3 H s 71 -12.430819 4 H s + 101 6.023899 5 C px 147 -6.023899 6 C px + 8 4.734181 1 H px 31 4.734181 2 H px + Vector 155 Occ=0.000000D+00 E= 4.288705D+00 Symmetry=b2u - MO Center= -3.2D-12, -8.2D-13, 1.0D-16, r^2= 3.0D+00 + MO Center= 2.5D-13, 1.5D-15, 4.9D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 9.212269 5 C py 151 9.212269 6 C py + 105 9.212270 5 C py 151 9.212270 6 C py 3 -6.827777 1 H s 26 -6.827777 2 H s 49 6.827777 3 H s 72 6.827777 4 H s 97 5.546425 5 C s 143 -5.546425 6 C s - 96 3.932261 5 C s 142 -3.932261 6 C s - - Vector 156 Occ=0.000000D+00 E= 4.392696D+00 Symmetry=b1u - MO Center= 1.8D-10, -1.3D-13, -6.7D-17, r^2= 3.1D+00 + 96 3.932259 5 C s 142 -3.932259 6 C s + + Vector 156 Occ=0.000000D+00 E= 4.392695D+00 Symmetry=b1u + MO Center= 1.4D-10, -1.1D-13, -4.3D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.388922 1 H pz 33 1.388922 2 H pz 56 1.388922 3 H pz 79 1.388922 4 H pz 103 -1.265402 5 C pz 149 -1.265402 6 C pz 106 -1.187674 5 C pz 152 -1.187674 6 C pz - 116 -0.672991 5 C d -1 162 0.672991 6 C d -1 - + 116 -0.672990 5 C d -1 162 0.672990 6 C d -1 + Vector 157 Occ=0.000000D+00 E= 4.392913D+00 Symmetry=b2g - MO Center= -1.8D-10, -2.9D-14, -6.7D-17, r^2= 3.3D+00 + MO Center= -1.4D-10, 4.3D-14, -9.8D-18, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.888336 1 H pz 33 -1.888336 2 H pz @@ -2063,39 +2064,39 @@ 118 1.861288 5 C d 1 164 1.861288 6 C d 1 133 -0.850012 5 C f -2 179 0.850012 6 C f -2 7 -0.653857 1 H pz 30 0.653857 2 H pz - + Vector 158 Occ=0.000000D+00 E= 4.499776D+00 Symmetry=b1g - MO Center= 4.9D-12, 8.8D-14, 3.9D-16, r^2= 2.7D+00 + MO Center= -6.4D-13, -2.6D-13, 2.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.858075 1 H s 26 -10.858075 2 H s - 49 -10.858075 3 H s 72 10.858075 4 H s - 115 -6.376393 5 C d -2 161 -6.376393 6 C d -2 - 120 -5.327368 5 C d -2 166 -5.327368 6 C d -2 + 3 10.858070 1 H s 26 -10.858070 2 H s + 49 -10.858070 3 H s 72 10.858070 4 H s + 115 -6.376389 5 C d -2 161 -6.376389 6 C d -2 + 120 -5.327367 5 C d -2 166 -5.327367 6 C d -2 138 3.423476 5 C f 3 184 -3.423476 6 C f 3 - + Vector 159 Occ=0.000000D+00 E= 4.578625D+00 Symmetry=b2u - MO Center= -5.4D-12, -1.5D-13, -1.9D-17, r^2= 3.3D+00 + MO Center= 3.1D-12, -8.6D-12, 4.0D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 5.016655 5 C d 2 165 -5.016655 6 C d 2 - 102 4.720310 5 C py 148 4.720310 6 C py - 105 -3.292777 5 C py 151 -3.292777 6 C py + 102 4.720309 5 C py 148 4.720309 6 C py + 105 -3.292775 5 C py 151 -3.292775 6 C py 9 2.879729 1 H py 32 2.879729 2 H py 55 2.879729 3 H py 78 2.879729 4 H py - + Vector 160 Occ=0.000000D+00 E= 4.594921D+00 Symmetry=ag - MO Center= 2.5D-13, 9.9D-14, 2.6D-18, r^2= 2.3D+00 + MO Center= 3.2D-13, 8.4D-12, -6.1D-18, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.473930 5 C s 142 4.473930 6 C s + 96 4.473928 5 C s 142 4.473928 6 C s 119 -2.006385 5 C d 2 165 -2.006385 6 C d 2 3 -1.970747 1 H s 26 -1.970747 2 H s 49 -1.970747 3 H s 72 -1.970747 4 H s 8 1.266642 1 H px 31 -1.266642 2 H px - + Vector 161 Occ=0.000000D+00 E= 4.613250D+00 Symmetry=b3g - MO Center= 9.8D-14, 3.4D-13, -7.6D-17, r^2= 1.8D+00 + MO Center= 9.1D-14, 2.1D-13, -7.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.816166 5 C pz 149 -1.816166 6 C pz @@ -2103,19 +2104,19 @@ 128 -0.992573 5 C f 0 174 0.992573 6 C f 0 130 -0.865607 5 C f 2 176 0.865607 6 C f 2 10 0.398757 1 H pz 33 0.398757 2 H pz - + Vector 162 Occ=0.000000D+00 E= 4.632655D+00 Symmetry=au - MO Center= 1.0D-12, 2.1D-14, 1.4D-16, r^2= 3.2D+00 + MO Center= -6.8D-14, 3.2D-15, 8.7D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.152198 1 H pz 33 -2.152198 2 H pz 56 -2.152198 3 H pz 79 2.152198 4 H pz 133 -1.925078 5 C f -2 179 -1.925078 6 C f -2 118 0.976198 5 C d 1 164 -0.976198 6 C d 1 - 123 -0.692180 5 C d 1 169 0.692180 6 C d 1 - + 123 -0.692179 5 C d 1 169 0.692179 6 C d 1 + Vector 163 Occ=0.000000D+00 E= 4.642340D+00 Symmetry=b1u - MO Center= 1.9D-14, -3.3D-13, 8.7D-17, r^2= 2.5D+00 + MO Center= 7.3D-15, -2.0D-13, 1.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.841165 5 C pz 149 0.841165 6 C pz @@ -2123,9 +2124,9 @@ 106 -0.607387 5 C pz 152 -0.607387 6 C pz 17 -0.577654 1 H d 1 40 0.577654 2 H d 1 63 -0.577654 3 H d 1 86 0.577654 4 H d 1 - + Vector 164 Occ=0.000000D+00 E= 4.739661D+00 Symmetry=b3g - MO Center= -1.1D-12, 8.1D-14, 4.0D-17, r^2= 3.2D+00 + MO Center= -4.0D-14, 7.2D-14, -2.9D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.781296 5 C pz 152 -2.781296 6 C pz @@ -2133,29 +2134,29 @@ 10 -2.328247 1 H pz 33 -2.328247 2 H pz 56 2.328247 3 H pz 79 2.328247 4 H pz 137 1.696192 5 C f 2 183 -1.696192 6 C f 2 - + Vector 165 Occ=0.000000D+00 E= 4.844054D+00 Symmetry=b3u - MO Center= -3.4D-14, -9.5D-15, 1.4D-17, r^2= 3.2D+00 + MO Center= -3.0D-14, 1.0D-14, 2.0D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.466469 5 C d -2 161 -2.466469 6 C d -2 - 138 2.331444 5 C f 3 184 2.331444 6 C f 3 + 138 2.331443 5 C f 3 184 2.331443 6 C f 3 9 -2.168979 1 H py 32 2.168979 2 H py 55 2.168979 3 H py 78 -2.168979 4 H py 2 -1.852195 1 H s 25 1.852195 2 H s - + Vector 166 Occ=0.000000D+00 E= 4.915557D+00 Symmetry=b2u - MO Center= -1.5D-13, 3.3D-14, 4.5D-17, r^2= 1.8D+00 + MO Center= 3.8D-13, 1.1D-13, 3.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.657348 5 C py 151 5.657348 6 C py - 102 3.656434 5 C py 148 3.656434 6 C py - 3 -3.597785 1 H s 26 -3.597785 2 H s - 49 3.597785 3 H s 72 3.597785 4 H s - 2 -2.577924 1 H s 25 -2.577924 2 H s - + 105 5.657354 5 C py 151 5.657354 6 C py + 102 3.656441 5 C py 148 3.656441 6 C py + 3 -3.597789 1 H s 26 -3.597789 2 H s + 49 3.597789 3 H s 72 3.597789 4 H s + 2 -2.577928 1 H s 25 -2.577928 2 H s + Vector 167 Occ=0.000000D+00 E= 4.918236D+00 Symmetry=b2g - MO Center= -2.4D-14, -1.2D-14, -2.1D-16, r^2= 2.3D+00 + MO Center= -1.6D-14, -2.4D-14, -3.1D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.633956 5 C d 1 159 0.633956 6 C d 1 @@ -2163,39 +2164,39 @@ 17 0.558003 1 H d 1 40 0.558003 2 H d 1 63 0.558003 3 H d 1 86 0.558003 4 H d 1 13 -0.383052 1 H pz 36 0.383052 2 H pz - + Vector 168 Occ=0.000000D+00 E= 4.963900D+00 Symmetry=b1g - MO Center= -9.0D-14, 5.8D-13, -1.7D-16, r^2= 3.5D+00 + MO Center= -2.4D-12, -5.9D-14, -1.8D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 27.090227 1 H s 26 -27.090227 2 H s - 49 -27.090227 3 H s 72 27.090227 4 H s - 120 -13.216870 5 C d -2 166 -13.216870 6 C d -2 + 3 27.090225 1 H s 26 -27.090225 2 H s + 49 -27.090225 3 H s 72 27.090225 4 H s + 120 -13.216868 5 C d -2 166 -13.216868 6 C d -2 11 -4.975404 1 H px 34 -4.975404 2 H px 57 4.975404 3 H px 80 4.975404 4 H px - + Vector 169 Occ=0.000000D+00 E= 4.975204D+00 Symmetry=ag - MO Center= 2.0D-13, 7.8D-14, 3.2D-18, r^2= 3.1D+00 + MO Center= 3.0D-14, 1.2D-13, -7.7D-18, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 6.650423 5 C s 142 6.650423 6 C s - 105 2.978328 5 C py 151 -2.978328 6 C py - 3 -2.274549 1 H s 26 -2.274549 2 H s - 49 -2.274549 3 H s 72 -2.274549 4 H s - 102 1.781762 5 C py 148 -1.781762 6 C py - + 96 6.650427 5 C s 142 6.650427 6 C s + 105 2.978329 5 C py 151 -2.978329 6 C py + 3 -2.274551 1 H s 26 -2.274551 2 H s + 49 -2.274551 3 H s 72 -2.274551 4 H s + 102 1.781763 5 C py 148 -1.781763 6 C py + Vector 170 Occ=0.000000D+00 E= 5.005542D+00 Symmetry=b3u - MO Center= -4.6D-13, -2.8D-13, 2.6D-16, r^2= 3.0D+00 + MO Center= -2.6D-13, -2.8D-13, 2.0D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.589061 5 C f 3 184 2.589061 6 C f 3 8 2.356453 1 H px 31 2.356453 2 H px 54 2.356453 3 H px 77 2.356453 4 H px - 3 -2.101816 1 H s 26 2.101816 2 H s - 49 -2.101816 3 H s 72 2.101816 4 H s - + 3 -2.101815 1 H s 26 2.101815 2 H s + 49 -2.101815 3 H s 72 2.101815 4 H s + Vector 171 Occ=0.000000D+00 E= 5.154510D+00 Symmetry=b3g - MO Center= -1.3D-15, 5.3D-14, -2.1D-16, r^2= 2.4D+00 + MO Center= 8.7D-14, 5.0D-14, -5.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.679134 5 C d -1 162 1.679134 6 C d -1 @@ -2203,19 +2204,19 @@ 56 1.321449 3 H pz 79 1.321449 4 H pz 130 0.720961 5 C f 2 176 -0.720961 6 C f 2 103 0.664072 5 C pz 149 -0.664072 6 C pz - + Vector 172 Occ=0.000000D+00 E= 5.229639D+00 Symmetry=ag - MO Center= 2.8D-14, 5.0D-13, -1.5D-17, r^2= 2.5D+00 + MO Center= 9.6D-15, -1.7D-13, -3.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.498324 5 C s 142 4.498324 6 C s - 2 -2.052266 1 H s 25 -2.052266 2 H s - 48 -2.052266 3 H s 71 -2.052266 4 H s - 3 -1.871342 1 H s 26 -1.871342 2 H s - 49 -1.871342 3 H s 72 -1.871342 4 H s - + 96 4.498314 5 C s 142 4.498314 6 C s + 2 -2.052262 1 H s 25 -2.052262 2 H s + 48 -2.052262 3 H s 71 -2.052262 4 H s + 3 -1.871339 1 H s 26 -1.871339 2 H s + 49 -1.871339 3 H s 72 -1.871339 4 H s + Vector 173 Occ=0.000000D+00 E= 5.235511D+00 Symmetry=au - MO Center= -7.0D-14, 3.0D-14, -1.2D-17, r^2= 2.3D+00 + MO Center= -6.7D-14, 2.1D-14, 1.6D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.097432 5 C f -2 172 1.097432 6 C f -2 @@ -2223,99 +2224,99 @@ 17 -0.567218 1 H d 1 40 -0.567218 2 H d 1 63 0.567218 3 H d 1 86 0.567218 4 H d 1 7 -0.499270 1 H pz 30 0.499270 2 H pz - + Vector 174 Occ=0.000000D+00 E= 5.238430D+00 Symmetry=b1g - MO Center= 7.0D-14, 3.3D-13, -2.3D-16, r^2= 3.0D+00 + MO Center= -2.0D-12, 2.5D-13, -1.6D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 6.256645 1 H s 26 -6.256645 2 H s - 49 -6.256645 3 H s 72 6.256645 4 H s - 104 -4.497559 5 C px 150 4.497559 6 C px - 8 2.570841 1 H px 31 2.570841 2 H px - 54 -2.570841 3 H px 77 -2.570841 4 H px - + 3 6.256655 1 H s 26 -6.256655 2 H s + 49 -6.256655 3 H s 72 6.256655 4 H s + 104 -4.497564 5 C px 150 4.497564 6 C px + 8 2.570840 1 H px 31 2.570840 2 H px + 54 -2.570840 3 H px 77 -2.570840 4 H px + Vector 175 Occ=0.000000D+00 E= 5.304467D+00 Symmetry=b2u - MO Center= 4.5D-14, -3.3D-13, 1.8D-16, r^2= 3.0D+00 + MO Center= 1.6D-12, -1.5D-13, 1.4D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.397573 5 C py 151 6.397573 6 C py + 105 6.397572 5 C py 151 6.397572 6 C py 3 -3.107374 1 H s 26 -3.107374 2 H s 49 3.107374 3 H s 72 3.107374 4 H s 119 -2.598275 5 C d 2 165 2.598275 6 C d 2 - 96 -2.345514 5 C s 142 2.345514 6 C s - + 96 -2.345513 5 C s 142 2.345513 6 C s + Vector 176 Occ=0.000000D+00 E= 5.642461D+00 Symmetry=b3u - MO Center= -1.1D-13, -2.5D-13, 9.0D-18, r^2= 2.5D+00 + MO Center= 1.6D-14, -4.1D-13, 1.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 7.087770 5 C px 147 7.087770 6 C px - 2 -5.650633 1 H s 25 5.650633 2 H s - 48 -5.650633 3 H s 71 5.650633 4 H s - 3 -5.244334 1 H s 26 5.244334 2 H s - 49 -5.244334 3 H s 72 5.244334 4 H s - + 101 7.087769 5 C px 147 7.087769 6 C px + 2 -5.650632 1 H s 25 5.650632 2 H s + 48 -5.650632 3 H s 71 5.650632 4 H s + 3 -5.244333 1 H s 26 5.244333 2 H s + 49 -5.244333 3 H s 72 5.244333 4 H s + Vector 177 Occ=0.000000D+00 E= 5.700666D+00 Symmetry=ag - MO Center= 8.0D-14, -3.8D-15, 1.4D-17, r^2= 2.3D+00 + MO Center= -4.8D-14, -6.0D-13, 2.0D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 4.560244 5 C s 142 4.560244 6 C s 2 -1.544304 1 H s 25 -1.544304 2 H s 48 -1.544304 3 H s 71 -1.544304 4 H s - 94 -1.468142 5 C s 140 -1.468142 6 C s + 94 -1.468141 5 C s 140 -1.468141 6 C s 117 -1.239658 5 C d 0 163 -1.239658 6 C d 0 - + Vector 178 Occ=0.000000D+00 E= 6.082796D+00 Symmetry=b2u - MO Center= 4.0D-14, 3.4D-14, 9.9D-18, r^2= 2.7D+00 + MO Center= -4.6D-14, 1.6D-13, 1.6D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.609786 5 C py 148 5.609786 6 C py - 105 -4.936849 5 C py 151 -4.936849 6 C py - 119 3.562864 5 C d 2 165 -3.562864 6 C d 2 - 96 3.355648 5 C s 142 -3.355648 6 C s - 9 2.421343 1 H py 32 2.421343 2 H py - - Vector 179 Occ=0.000000D+00 E= 6.200928D+00 Symmetry=b3u - MO Center= 8.7D-14, 3.4D-12, 1.8D-17, r^2= 2.2D+00 + 102 5.609776 5 C py 148 5.609776 6 C py + 105 -4.936856 5 C py 151 -4.936856 6 C py + 119 3.562859 5 C d 2 165 -3.562859 6 C d 2 + 96 3.355656 5 C s 142 -3.355656 6 C s + 9 2.421341 1 H py 32 2.421341 2 H py + + Vector 179 Occ=0.000000D+00 E= 6.200929D+00 Symmetry=b3u + MO Center= -2.3D-13, -2.5D-12, 1.3D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.989232 1 H s 25 -6.989232 2 H s 48 6.989232 3 H s 71 -6.989232 4 H s - 3 6.601184 1 H s 26 -6.601184 2 H s - 49 6.601184 3 H s 72 -6.601184 4 H s - 101 -6.243092 5 C px 147 -6.243092 6 C px - + 3 6.601183 1 H s 26 -6.601183 2 H s + 49 6.601183 3 H s 72 -6.601183 4 H s + 101 -6.243091 5 C px 147 -6.243091 6 C px + Vector 180 Occ=0.000000D+00 E= 6.287690D+00 Symmetry=b2u - MO Center= 5.5D-12, -4.4D-13, 2.7D-17, r^2= 2.1D+00 + MO Center= 1.2D-11, 8.1D-13, 2.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.573700 5 C py 148 13.573700 6 C py - 96 -11.120563 5 C s 142 11.120563 6 C s - 105 8.030670 5 C py 151 8.030670 6 C py - 119 6.712231 5 C d 2 165 -6.712231 6 C d 2 + 102 13.573702 5 C py 148 13.573702 6 C py + 96 -11.120558 5 C s 142 11.120558 6 C s + 105 8.030663 5 C py 151 8.030663 6 C py + 119 6.712232 5 C d 2 165 -6.712232 6 C d 2 2 -5.881740 1 H s 25 -5.881740 2 H s - + Vector 181 Occ=0.000000D+00 E= 6.376028D+00 Symmetry=b1g - MO Center= -5.5D-12, -2.2D-12, 3.1D-17, r^2= 2.5D+00 + MO Center= -1.2D-11, 2.6D-12, 4.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.835540 1 H s 26 -10.835540 2 H s - 49 -10.835540 3 H s 72 10.835540 4 H s - 104 -10.603720 5 C px 150 10.603720 6 C px + 3 10.835533 1 H s 26 -10.835533 2 H s + 49 -10.835533 3 H s 72 10.835533 4 H s + 104 -10.603716 5 C px 150 10.603716 6 C px 101 -9.825072 5 C px 147 9.825072 6 C px - 2 9.053385 1 H s 25 -9.053385 2 H s - + 2 9.053382 1 H s 25 -9.053382 2 H s + Vector 182 Occ=0.000000D+00 E= 6.599618D+00 Symmetry=b1g - MO Center= -1.9D-13, -1.1D-12, 6.3D-18, r^2= 2.0D+00 + MO Center= -2.9D-13, 2.7D-14, 4.0D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.415252 1 H s 26 -7.415252 2 H s - 49 -7.415252 3 H s 72 7.415252 4 H s - 115 -3.756201 5 C d -2 161 -3.756201 6 C d -2 + 3 7.415255 1 H s 26 -7.415255 2 H s + 49 -7.415255 3 H s 72 7.415255 4 H s + 115 -3.756202 5 C d -2 161 -3.756202 6 C d -2 120 -3.686876 5 C d -2 166 -3.686876 6 C d -2 131 2.476598 5 C f 3 177 -2.476598 6 C f 3 - + Vector 183 Occ=0.000000D+00 E= 1.597797D+01 Symmetry=ag - MO Center= 5.3D-14, -2.2D-12, 9.5D-18, r^2= 1.9D+00 + MO Center= 6.2D-14, -1.0D-12, 4.7D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.024965 5 C s 141 11.024965 6 C s @@ -2323,17 +2324,17 @@ 2 -3.062838 1 H s 25 -3.062838 2 H s 48 -3.062838 3 H s 71 -3.062838 4 H s 102 2.529519 5 C py 148 -2.529519 6 C py - + Vector 184 Occ=0.000000D+00 E= 1.635332D+01 Symmetry=b2u - MO Center= -1.1D-13, 1.9D-12, 1.5D-17, r^2= 1.3D+00 + MO Center= 5.5D-14, 8.9D-13, 1.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 28.216766 5 C s 142 -28.216766 6 C s - 105 -11.107657 5 C py 151 -11.107657 6 C py + 96 28.216767 5 C s 142 -28.216767 6 C s + 105 -11.107658 5 C py 151 -11.107658 6 C py 95 10.572236 5 C s 141 -10.572236 6 C s 93 5.791949 5 C s 139 -5.791949 6 C s 2 -4.282627 1 H s 25 -4.282627 2 H s - + center of mass -------------- @@ -2344,25 +2345,25 @@ 60.339693835094 0.000000000000 0.000000000000 0.000000000000 12.271679422553 0.000000000000 0.000000000000 0.000000000000 72.611373257647 - + 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 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 -9.169714 -10.673056 -10.673056 12.176399 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.169716 -10.673058 -10.673058 12.176399 + 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 -9.087223 -25.061414 -25.061414 41.035604 + 2 0 2 0 -9.087226 -25.061415 -25.061415 41.035604 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -11.700160 -5.850080 -5.850080 0.000000 - + *********************** *** GW *** @@ -2375,93 +2376,93 @@ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.51282759E+00 1.000000 - + 2 S 1.87308912E+00 1.000000 - + 3 S 5.26184269E-01 1.000000 - + 4 S 2.89739899E-01 1.000000 - + 5 S 1.27194361E-01 1.000000 - + 6 P 2.37254916E+00 1.000000 - + 7 P 1.18040845E+00 1.000000 - + 8 P 6.03822042E-01 1.000000 - + 9 P 2.35512895E-01 1.000000 - + 10 D 1.80963732E+00 1.000000 - + 11 D 1.14397261E+00 1.000000 - + 12 D 4.36654051E-01 1.000000 - + 13 F 1.80630606E+00 1.000000 - + 14 F 2.52977878E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.80556612E+02 1.000000 - + 2 S 6.02302472E+01 1.000000 - + 3 S 2.21166508E+01 1.000000 - + 4 S 6.86209329E+00 1.000000 - + 5 S 1.56225495E+00 1.000000 - + 6 S 9.12450455E-01 1.000000 - + 7 S 5.02749170E-01 1.000000 - + 8 S 2.15823487E-01 1.000000 - + 9 S 1.01536279E-01 1.000000 - + 10 P 2.42318652E+01 1.000000 - + 11 P 6.47645142E+00 1.000000 - + 12 P 2.12908847E+00 1.000000 - + 13 P 1.03756397E+00 1.000000 - + 14 P 5.49412750E-01 1.000000 - + 15 P 2.81526522E-01 1.000000 - + 16 P 1.15059544E-01 1.000000 - + 17 D 9.71898108E+00 1.000000 - + 18 D 3.03514750E+00 1.000000 - + 19 D 1.46777376E+00 1.000000 - + 20 D 5.73708279E-01 1.000000 - + 21 D 2.90555897E-01 1.000000 - + 22 D 1.48904560E-01 1.000000 - + 23 F 2.27562013E+00 1.000000 - + 24 F 1.19688989E+00 1.000000 - + 25 F 5.41574872E-01 1.000000 - + 26 F 2.01792770E-01 1.000000 - + 27 G 1.21661016E+00 1.000000 - + 28 G 4.35997529E-01 1.000000 - + Summary of "ri basis" -> "ri basis" (spherical) @@ -2472,42 +2473,39 @@ C aug-cc-pvtz-rifit 28 106 9s7p6d4f2g - + Memory Information ------------------ Available GA per process is 999.9 MBs Available stack per process is 500.0 MBs - Available heap per process is 243.5 MBs + Available heap per process is 499.9 MBs Peak memory in Initialization - Peak GA per process is 14.2 MBs + Peak GA per process is 24.9 MBs Peak stack per process is 0.5 MBs - Peak heap per process is 16.0 MBs + Peak heap per process is 27.0 MBs Memory not in MA per process 0.0 MBs Peak memory in AFF Calculation - Peak GA per process is 16.8 MBs + Peak GA per process is 29.4 MBs Peak stack per process is 15.1 MBs Peak heap per process is 0.0 MBs Memory not in MA per process 15.1 MBs - + Computing 2-center integrals Computing Inverse Cholesky factor Computing 3-center integrals - Transform ERIs - Distribute ERIs - Read inverse - Orthogonalize ERIs Computing V_xc ... + Local filesystem for scratch_dir - Grid_pts file = ./ethene.gridpts.0 + Grid_pts file = ./bse_ethene.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 144750120 + Max. records in memory = 8 Max. recs in file = 3153419 Computing Sigma_x - + *** G0W0 - + Computing RPA polarizability Solving quasiparticle equations @@ -2602,12 +2600,12 @@ @GW 86 37.656 0.004 @GW 87 37.668 0.002 @GW 88 38.841 0.002 -@GW 89 40.370 0.003 +@GW 89 40.370 0.004 @GW 90 40.034 0.005 @GW 91 40.783 0.002 @GW 92 41.208 0.005 @GW 93 42.710 0.003 -@GW 94 44.248 0.001 +@GW 94 44.248 0.000 @GW 95 44.900 0.004 @GW 96 46.329 0.002 @GW 97 46.208 0.003 @@ -2615,14 +2613,14 @@ @GW 99 46.328 0.004 @GW 100 47.943 0.002 @GW 101 48.480 0.004 -@GW 102 50.574 0.001 +@GW 102 50.574 0.002 @GW 103 50.783 0.004 @GW 104 53.785 0.004 -@GW 105 54.727 0.004 +@GW 105 54.727 0.005 @GW 106 54.776 0.004 @GW 107 54.869 0.004 -@GW 108 55.553 0.000 -@GW 109 56.474 0.002 +@GW 108 55.552 0.001 +@GW 109 56.475 0.002 @GW 110 58.897 0.003 @GW 111 59.890 0.002 @GW 112 60.789 0.003 @@ -2630,11 +2628,11 @@ @GW 114 64.610 0.000 @GW 115 66.654 0.004 @GW 116 68.185 0.004 -@GW 117 75.381 0.374 * -@GW 118 79.348 0.001 +@GW 117 75.563 0.060 * +@GW 118 79.348 0.000 @GW 119 79.072 0.002 -@GW 120 84.968 0.003 -@GW 121 86.150 0.000 +@GW 120 84.969 0.000 +@GW 121 86.150 0.001 @GW 122 85.664 0.005 @GW 123 85.157 0.000 @GW 124 86.161 0.000 @@ -2644,7 +2642,7 @@ @GW 128 91.709 0.000 @GW 129 92.308 0.003 @GW 130 94.369 0.004 -@GW 131 94.206 0.003 +@GW 131 94.204 0.001 @GW 132 95.320 0.000 @GW 133 97.466 0.001 @GW 134 98.867 0.001 @@ -2653,28 +2651,28 @@ @GW 137 99.825 0.004 @GW 138 101.821 0.003 @GW 139 101.738 0.001 -@GW 140 102.233 0.002 -@GW 141 106.123 0.005 +@GW 140 102.233 0.003 +@GW 141 106.126 0.000 @GW 142 106.142 0.000 -@GW 143 107.653 0.001 +@GW 143 107.654 0.002 @GW 144 108.844 0.000 -@GW 145 108.765 0.000 +@GW 145 108.764 0.002 @GW 146 111.399 0.000 @GW 147 112.052 0.002 -@GW 148 114.104 0.005 +@GW 148 114.106 0.000 @GW 149 114.669 0.000 @GW 150 115.326 0.002 -@GW 151 115.325 0.005 +@GW 151 115.326 0.004 @GW 152 118.278 0.004 @GW 153 121.519 0.004 -@GW 154 123.754 0.062 * -@GW 155 122.162 0.005 +@GW 154 123.739 0.001 +@GW 155 122.163 0.004 @GW 156 125.607 0.000 -@GW 157 124.790 0.002 -@GW 158 128.497 0.002 +@GW 157 124.789 0.003 +@GW 158 128.496 0.003 @GW 159 130.813 0.002 @GW 160 132.292 0.002 -@GW 161 132.414 0.004 +@GW 161 132.414 0.003 @GW 162 130.210 0.005 @GW 163 132.665 0.000 @GW 164 132.887 0.001 @@ -2683,27 +2681,27 @@ @GW 167 140.076 0.004 @GW 168 139.698 0.004 @GW 169 141.035 0.004 -@GW 170 142.672 0.003 +@GW 170 142.671 0.001 @GW 171 146.435 0.004 @GW 172 150.465 0.002 @GW 173 150.013 0.001 @GW 174 148.870 0.000 -@GW 175 149.633 0.002 -@GW 176 161.129 0.001 -@GW 177 162.439 0.000 -@GW 178 174.320 0.002 -@GW 179 177.400 0.001 -@GW 180 180.230 0.003 -@GW 181 181.783 0.000 -@GW 182 189.764 0.004 -@GW 183 447.673 0.004 -@GW 184 457.429 0.000 - +@GW 175 149.633 0.004 +@GW 176 161.127 0.004 +@GW 177 162.436 0.004 +@GW 178 174.319 0.001 +@GW 179 176.590 0.003 +@GW 180 180.230 0.002 +@GW 181 181.783 0.001 +@GW 182 187.818 0.000 +@GW 183 447.672 0.004 +@GW 184 457.429 0.001 + * Result did not converge - - + + *** G1W1 - + Computing RPA polarizability Solving quasiparticle equations @@ -2711,7 +2709,7 @@ State Energy (eV) Error (eV) ----------------------------------- @GW 1 -290.613 0.003 -@GW 2 -290.581 0.003 +@GW 2 -290.582 0.003 @GW 3 -24.406 0.003 @GW 4 -19.705 0.002 @GW 5 -16.450 0.005 @@ -2802,9 +2800,9 @@ @GW 90 40.675 0.002 @GW 91 40.654 0.003 @GW 92 41.707 0.005 -@GW 93 43.113 0.004 +@GW 93 43.114 0.004 @GW 94 43.625 0.002 -@GW 95 44.522 0.004 +@GW 95 44.521 0.004 @GW 96 46.284 0.005 @GW 97 46.173 0.003 @GW 98 46.949 0.003 @@ -2817,7 +2815,7 @@ @GW 105 54.172 0.005 @GW 106 55.383 0.001 @GW 107 55.092 0.005 -@GW 108 55.094 0.004 +@GW 108 55.093 0.004 @GW 109 55.997 0.004 @GW 110 58.845 0.004 @GW 111 59.437 0.004 @@ -2826,80 +2824,80 @@ @GW 114 64.344 0.005 @GW 115 67.061 0.002 @GW 116 69.187 0.002 -@GW 117 74.537 0.001 -@GW 118 79.872 0.004 +@GW 117 74.623 0.000 +@GW 118 79.871 0.005 @GW 119 79.457 0.005 -@GW 120 85.037 0.005 -@GW 121 86.177 0.005 +@GW 120 85.048 0.004 +@GW 121 86.178 0.005 @GW 122 87.003 0.004 @GW 123 86.620 0.002 @GW 124 87.531 0.004 @GW 125 89.132 0.000 @GW 126 90.633 0.002 -@GW 127 91.857 0.004 +@GW 127 91.855 0.004 @GW 128 91.928 0.002 -@GW 129 92.675 0.002 -@GW 130 95.932 0.004 -@GW 131 95.879 0.005 -@GW 132 95.919 0.004 +@GW 129 92.676 0.003 +@GW 130 95.936 0.000 +@GW 131 95.862 0.004 +@GW 132 95.919 0.005 @GW 133 98.167 0.002 -@GW 134 98.709 0.004 -@GW 135 97.994 0.004 -@GW 136 100.004 0.002 -@GW 137 100.847 0.005 -@GW 138 101.673 0.004 -@GW 139 101.985 0.005 -@GW 140 103.111 0.004 -@GW 141 106.578 0.005 -@GW 142 106.260 0.004 -@GW 143 108.163 0.003 -@GW 144 108.703 0.004 -@GW 145 109.359 0.003 -@GW 146 111.399 0.002 -@GW 147 112.494 0.004 -@GW 148 114.151 0.004 -@GW 149 114.599 0.004 -@GW 150 115.640 0.002 -@GW 151 115.963 0.004 -@GW 152 119.365 0.005 +@GW 134 98.694 0.005 +@GW 135 98.003 0.004 +@GW 136 100.005 0.001 +@GW 137 100.842 0.005 +@GW 138 101.673 0.002 +@GW 139 101.989 0.005 +@GW 140 103.113 0.004 +@GW 141 106.586 0.002 +@GW 142 106.262 0.002 +@GW 143 108.153 0.001 +@GW 144 108.712 0.004 +@GW 145 109.361 0.003 +@GW 146 111.399 0.003 +@GW 147 112.450 0.004 +@GW 148 114.169 0.004 +@GW 149 114.613 0.004 +@GW 150 115.644 0.003 +@GW 151 115.965 0.004 +@GW 152 119.362 0.004 @GW 153 121.744 0.004 -@GW 154 121.444 0.003 -@GW 155 121.843 0.004 -@GW 156 125.698 0.004 -@GW 157 125.517 0.004 -@GW 158 128.051 0.003 -@GW 159 130.719 0.004 -@GW 160 131.126 0.002 -@GW 161 131.962 0.004 -@GW 162 131.239 0.002 -@GW 163 133.437 0.000 -@GW 164 134.113 0.004 -@GW 165 137.646 0.002 -@GW 166 142.485 0.059 * -@GW 167 142.065 0.005 +@GW 154 121.393 0.000 +@GW 155 121.845 0.004 +@GW 156 125.713 0.004 +@GW 157 125.512 0.005 +@GW 158 128.050 0.003 +@GW 159 130.712 0.005 +@GW 160 131.123 0.000 +@GW 161 131.969 0.004 +@GW 162 131.238 0.002 +@GW 163 133.432 0.000 +@GW 164 134.077 0.005 +@GW 165 137.648 0.001 +@GW 166 142.496 0.011 * +@GW 167 142.068 0.000 @GW 168 140.660 0.005 -@GW 169 141.484 0.002 -@GW 170 143.149 0.000 -@GW 171 145.970 0.004 -@GW 172 150.491 0.004 -@GW 173 148.870 0.004 -@GW 174 147.965 0.002 -@GW 175 149.480 0.004 -@GW 176 161.374 0.004 -@GW 177 163.436 0.001 -@GW 178 174.039 0.004 -@GW 179 176.818 0.004 -@GW 180 179.928 0.003 -@GW 181 181.504 0.004 -@GW 182 189.389 0.000 -@GW 183 450.394 0.001 -@GW 184 459.318 0.003 - +@GW 169 141.482 0.004 +@GW 170 143.148 0.000 +@GW 171 145.972 0.004 +@GW 172 150.493 0.004 +@GW 173 148.874 0.001 +@GW 174 147.965 0.005 +@GW 175 149.479 0.004 +@GW 176 161.369 0.004 +@GW 177 163.432 0.004 +@GW 178 174.040 0.004 +@GW 179 176.800 0.004 +@GW 180 179.927 0.003 +@GW 181 181.492 0.004 +@GW 182 188.012 0.004 +@GW 183 450.412 0.002 +@GW 184 459.349 0.004 + * Result did not converge - - + + *** G2W2 - + Computing RPA polarizability Solving quasiparticle equations @@ -2999,7 +2997,7 @@ @GW 91 40.860 0.003 @GW 92 41.852 0.002 @GW 93 43.002 0.003 -@GW 94 43.778 0.004 +@GW 94 43.779 0.004 @GW 95 44.281 0.005 @GW 96 46.541 0.001 @GW 97 46.374 0.004 @@ -3018,81 +3016,81 @@ @GW 110 59.147 0.003 @GW 111 59.725 0.004 @GW 112 60.838 0.004 -@GW 113 62.043 0.005 +@GW 113 62.044 0.004 @GW 114 64.438 0.004 @GW 115 67.456 0.004 @GW 116 68.840 0.004 -@GW 117 74.350 0.005 -@GW 118 80.031 0.002 +@GW 117 74.466 0.004 +@GW 118 80.030 0.002 @GW 119 79.521 0.004 -@GW 120 85.070 0.004 -@GW 121 86.643 0.000 -@GW 122 87.301 0.004 +@GW 120 85.077 0.005 +@GW 121 86.644 0.000 +@GW 122 87.302 0.004 @GW 123 86.822 0.004 @GW 124 87.615 0.005 -@GW 125 88.889 0.004 +@GW 125 88.890 0.004 @GW 126 90.590 0.004 -@GW 127 91.628 0.002 +@GW 127 91.622 0.002 @GW 128 92.226 0.004 -@GW 129 93.037 0.004 -@GW 130 96.103 0.004 -@GW 131 96.256 0.003 -@GW 132 95.066 0.002 -@GW 133 98.132 0.003 -@GW 134 98.670 0.004 -@GW 135 98.131 0.005 -@GW 136 100.412 0.004 -@GW 137 100.981 0.005 -@GW 138 101.941 0.004 -@GW 139 103.138 0.001 -@GW 140 103.415 0.005 -@GW 141 106.479 0.003 -@GW 142 107.151 0.000 -@GW 143 108.414 0.000 -@GW 144 108.499 0.004 -@GW 145 109.723 0.003 -@GW 146 110.563 0.004 -@GW 147 112.553 0.003 -@GW 148 114.340 0.004 -@GW 149 114.935 0.004 -@GW 150 116.068 0.002 -@GW 151 116.585 0.004 -@GW 152 119.773 0.005 +@GW 129 93.033 0.004 +@GW 130 96.105 0.004 +@GW 131 96.263 0.005 +@GW 132 95.064 0.002 +@GW 133 98.136 0.003 +@GW 134 98.667 0.000 +@GW 135 98.132 0.004 +@GW 136 100.413 0.004 +@GW 137 100.972 0.004 +@GW 138 101.940 0.004 +@GW 139 102.253 0.000 +@GW 140 103.416 0.005 +@GW 141 106.484 0.003 +@GW 142 107.156 0.002 +@GW 143 108.409 0.004 +@GW 144 108.510 0.004 +@GW 145 109.724 0.003 +@GW 146 110.561 0.004 +@GW 147 112.564 0.002 +@GW 148 114.346 0.004 +@GW 149 114.936 0.004 +@GW 150 116.070 0.003 +@GW 151 116.587 0.004 +@GW 152 119.774 0.004 @GW 153 122.321 0.000 -@GW 154 121.207 0.004 -@GW 155 122.233 0.002 -@GW 156 125.350 0.004 -@GW 157 125.043 0.004 -@GW 158 128.482 0.005 -@GW 159 130.435 0.005 -@GW 160 131.328 0.004 -@GW 161 132.854 0.004 -@GW 162 131.399 0.005 -@GW 163 133.405 0.003 -@GW 164 134.086 0.002 -@GW 165 138.053 0.004 -@GW 166 142.318 0.005 -@GW 167 140.503 0.005 -@GW 168 140.915 0.003 -@GW 169 142.002 0.004 -@GW 170 142.738 0.004 -@GW 171 145.565 0.002 -@GW 172 150.487 0.002 -@GW 173 149.161 0.004 -@GW 174 148.090 0.004 -@GW 175 149.981 0.000 -@GW 176 160.818 0.005 -@GW 177 163.710 0.004 -@GW 178 174.194 0.004 -@GW 179 176.590 0.002 -@GW 180 179.939 0.004 -@GW 181 180.157 0.002 -@GW 182 188.808 0.000 -@GW 183 449.969 0.004 -@GW 184 459.400 0.005 - +@GW 154 121.134 0.005 +@GW 155 122.234 0.003 +@GW 156 125.369 0.004 +@GW 157 125.039 0.003 +@GW 158 128.480 0.005 +@GW 159 130.426 0.002 +@GW 160 131.327 0.004 +@GW 161 132.838 0.003 +@GW 162 131.401 0.004 +@GW 163 133.404 0.002 +@GW 164 134.135 0.002 +@GW 165 138.043 0.001 +@GW 166 142.311 0.005 +@GW 167 140.501 0.000 +@GW 168 140.919 0.004 +@GW 169 141.999 0.004 +@GW 170 142.746 0.004 +@GW 171 145.549 0.004 +@GW 172 150.493 0.003 +@GW 173 149.180 0.004 +@GW 174 148.083 0.004 +@GW 175 149.963 0.003 +@GW 176 160.814 0.004 +@GW 177 163.698 0.004 +@GW 178 174.204 0.004 +@GW 179 176.582 0.003 +@GW 180 179.940 0.005 +@GW 181 180.160 0.004 +@GW 182 188.795 0.001 +@GW 183 449.985 0.004 +@GW 184 459.989 0.003 + *** G3W3 - + Computing RPA polarizability Solving quasiparticle equations @@ -3102,7 +3100,7 @@ @GW 1 -292.106 0.000 @GW 2 -292.071 0.000 @GW 3 -24.604 0.000 -@GW 4 -19.819 0.000 +@GW 4 -19.820 0.000 @GW 5 -16.524 0.000 @GW 6 -15.034 0.000 @GW 7 -13.353 0.000 @@ -3176,7 +3174,7 @@ @GW 75 28.826 0.000 @GW 76 29.388 0.000 @GW 77 29.415 0.000 -@GW 78 30.004 0.000 +@GW 78 30.005 0.000 @GW 79 29.831 0.000 @GW 80 30.141 0.000 @GW 81 32.701 0.000 @@ -3191,8 +3189,8 @@ @GW 90 40.682 0.000 @GW 91 40.876 0.000 @GW 92 41.876 0.000 -@GW 93 43.021 0.000 -@GW 94 43.643 0.000 +@GW 93 43.022 0.000 +@GW 94 43.642 0.000 @GW 95 44.331 0.000 @GW 96 46.561 0.000 @GW 97 46.430 0.000 @@ -3206,86 +3204,86 @@ @GW 105 54.320 0.000 @GW 106 55.067 0.000 @GW 107 55.095 0.000 -@GW 108 55.296 0.000 +@GW 108 55.295 0.000 @GW 109 55.641 0.000 @GW 110 59.227 0.000 -@GW 111 59.754 0.000 +@GW 111 59.753 0.000 @GW 112 60.713 0.000 @GW 113 61.695 0.000 -@GW 114 64.098 0.000 +@GW 114 64.097 0.000 @GW 115 67.481 0.000 @GW 116 68.852 0.000 -@GW 117 74.219 0.000 +@GW 117 74.331 0.000 @GW 118 80.292 0.000 @GW 119 79.603 0.000 -@GW 120 85.065 0.000 -@GW 121 86.684 0.000 -@GW 122 87.307 0.000 +@GW 120 85.071 0.000 +@GW 121 86.685 0.000 +@GW 122 87.308 0.000 @GW 123 86.786 0.000 @GW 124 87.716 0.000 -@GW 125 88.995 0.000 +@GW 125 88.996 0.000 @GW 126 90.571 0.000 -@GW 127 91.693 0.000 +@GW 127 91.695 0.000 @GW 128 92.339 0.000 -@GW 129 93.155 0.000 -@GW 130 95.966 0.000 -@GW 131 96.292 0.000 -@GW 132 95.292 0.000 -@GW 133 98.207 0.000 -@GW 134 98.694 0.000 -@GW 135 98.194 0.000 -@GW 136 100.327 0.000 -@GW 137 100.947 0.000 -@GW 138 102.059 0.000 -@GW 139 103.426 0.000 -@GW 140 103.550 0.000 -@GW 141 106.836 0.000 -@GW 142 106.833 0.000 -@GW 143 108.978 0.000 -@GW 144 108.343 0.000 -@GW 145 109.723 0.000 -@GW 146 110.365 0.000 -@GW 147 112.532 0.000 -@GW 148 114.547 0.000 -@GW 149 114.969 0.000 -@GW 150 116.032 0.000 -@GW 151 116.793 0.000 -@GW 152 119.771 0.000 -@GW 153 121.779 0.000 -@GW 154 121.373 0.000 -@GW 155 121.968 0.000 -@GW 156 125.433 0.000 -@GW 157 125.085 0.000 -@GW 158 128.750 0.000 -@GW 159 130.764 0.000 -@GW 160 131.534 0.000 -@GW 161 133.166 0.000 -@GW 162 131.414 0.000 -@GW 163 133.106 0.000 -@GW 164 133.959 0.000 -@GW 165 138.155 0.000 -@GW 166 142.267 0.000 -@GW 167 140.702 0.000 -@GW 168 140.878 0.000 -@GW 169 141.586 0.000 -@GW 170 142.765 0.000 -@GW 171 145.835 0.000 -@GW 172 150.291 0.000 -@GW 173 149.298 0.000 -@GW 174 148.211 0.000 -@GW 175 150.010 0.000 -@GW 176 160.064 0.000 -@GW 177 162.209 0.000 -@GW 178 174.554 0.000 -@GW 179 176.702 0.000 -@GW 180 179.318 0.000 -@GW 181 180.031 0.000 -@GW 182 188.352 0.000 -@GW 183 450.134 0.000 -@GW 184 459.741 0.000 - +@GW 129 93.154 0.000 +@GW 130 95.969 0.000 +@GW 131 96.261 0.000 +@GW 132 95.293 0.000 +@GW 133 98.208 0.000 +@GW 134 98.693 0.000 +@GW 135 98.204 0.000 +@GW 136 100.319 0.000 +@GW 137 100.915 0.000 +@GW 138 102.058 0.000 +@GW 139 102.201 0.000 +@GW 140 103.551 0.000 +@GW 141 106.844 0.000 +@GW 142 106.841 0.000 +@GW 143 108.976 0.000 +@GW 144 108.352 0.000 +@GW 145 109.724 0.000 +@GW 146 110.363 0.000 +@GW 147 112.534 0.000 +@GW 148 114.548 0.000 +@GW 149 114.964 0.000 +@GW 150 116.033 0.000 +@GW 151 116.794 0.000 +@GW 152 119.768 0.000 +@GW 153 121.781 0.000 +@GW 154 121.327 0.000 +@GW 155 121.967 0.000 +@GW 156 125.462 0.000 +@GW 157 125.082 0.000 +@GW 158 128.752 0.000 +@GW 159 130.741 0.000 +@GW 160 131.537 0.000 +@GW 161 133.167 0.000 +@GW 162 131.416 0.000 +@GW 163 133.102 0.000 +@GW 164 133.970 0.000 +@GW 165 138.151 0.000 +@GW 166 142.607 0.000 +@GW 167 140.699 0.000 +@GW 168 140.882 0.000 +@GW 169 141.547 0.000 +@GW 170 142.735 0.000 +@GW 171 145.837 0.000 +@GW 172 150.269 0.000 +@GW 173 149.300 0.000 +@GW 174 148.204 0.000 +@GW 175 149.996 0.000 +@GW 176 160.067 0.000 +@GW 177 162.205 0.000 +@GW 178 174.561 0.000 +@GW 179 176.678 0.000 +@GW 180 179.333 0.000 +@GW 181 180.017 0.000 +@GW 182 188.345 0.000 +@GW 183 450.171 0.000 +@GW 184 459.749 0.000 + *** G4W4 - + Computing RPA polarizability Solving quasiparticle equations @@ -3294,8 +3292,8 @@ ----------------------------------- @GW 1 -292.165 0.000 @GW 2 -292.129 0.000 -@GW 3 -24.606 0.000 -@GW 4 -19.820 0.000 +@GW 3 -24.607 0.000 +@GW 4 -19.821 0.000 @GW 5 -16.524 0.000 @GW 6 -15.035 0.000 @GW 7 -13.353 0.000 @@ -3339,7 +3337,7 @@ @GW 45 13.713 0.000 @GW 46 14.830 0.000 @GW 47 15.056 0.000 -@GW 48 15.394 0.000 +@GW 48 15.393 0.000 @GW 49 16.546 0.000 @GW 50 18.397 0.000 @GW 51 18.987 0.000 @@ -3356,7 +3354,7 @@ @GW 62 24.067 0.000 @GW 63 24.105 0.000 @GW 64 24.756 0.000 -@GW 65 24.390 0.000 +@GW 65 24.389 0.000 @GW 66 24.994 0.000 @GW 67 26.024 0.000 @GW 68 25.786 0.000 @@ -3371,7 +3369,7 @@ @GW 77 29.417 0.000 @GW 78 30.006 0.000 @GW 79 29.818 0.000 -@GW 80 30.141 0.000 +@GW 80 30.140 0.000 @GW 81 32.701 0.000 @GW 82 33.816 0.000 @GW 83 33.990 0.000 @@ -3385,7 +3383,7 @@ @GW 91 40.877 0.000 @GW 92 41.879 0.000 @GW 93 43.025 0.000 -@GW 94 43.621 0.000 +@GW 94 43.620 0.000 @GW 95 44.337 0.000 @GW 96 46.551 0.000 @GW 97 46.436 0.000 @@ -3399,112 +3397,112 @@ @GW 105 54.327 0.000 @GW 106 55.077 0.000 @GW 107 55.101 0.000 -@GW 108 55.281 0.000 +@GW 108 55.280 0.000 @GW 109 55.638 0.000 -@GW 110 59.229 0.000 +@GW 110 59.228 0.000 @GW 111 59.775 0.000 @GW 112 60.709 0.000 -@GW 113 61.711 0.000 -@GW 114 64.091 0.000 +@GW 113 61.712 0.000 +@GW 114 64.090 0.000 @GW 115 67.501 0.000 @GW 116 68.801 0.000 -@GW 117 74.201 0.000 -@GW 118 80.324 0.000 -@GW 119 79.604 0.000 -@GW 120 85.081 0.000 -@GW 121 86.705 0.000 -@GW 122 87.376 0.000 +@GW 117 74.300 0.000 +@GW 118 80.323 0.000 +@GW 119 79.603 0.000 +@GW 120 85.087 0.000 +@GW 121 86.706 0.000 +@GW 122 87.375 0.000 @GW 123 86.811 0.000 @GW 124 87.715 0.000 -@GW 125 89.018 0.000 +@GW 125 89.019 0.000 @GW 126 90.594 0.000 -@GW 127 91.741 0.000 -@GW 128 92.344 0.000 -@GW 129 93.204 0.000 -@GW 130 95.998 0.000 -@GW 131 96.461 0.000 +@GW 127 91.745 0.000 +@GW 128 92.342 0.000 +@GW 129 93.203 0.000 +@GW 130 96.000 0.000 +@GW 131 96.404 0.000 @GW 132 95.308 0.000 -@GW 133 98.209 0.000 -@GW 134 98.662 0.000 -@GW 135 98.253 0.000 -@GW 136 100.353 0.000 -@GW 137 101.116 0.000 -@GW 138 102.095 0.000 -@GW 139 103.487 0.000 -@GW 140 103.548 0.000 -@GW 141 106.858 0.000 -@GW 142 106.830 0.000 -@GW 143 108.946 0.000 -@GW 144 108.291 0.000 +@GW 133 98.210 0.000 +@GW 134 98.659 0.000 +@GW 135 98.258 0.000 +@GW 136 100.342 0.000 +@GW 137 101.125 0.000 +@GW 138 102.096 0.000 +@GW 139 102.320 0.000 +@GW 140 103.550 0.000 +@GW 141 106.864 0.000 +@GW 142 106.835 0.000 +@GW 143 108.942 0.000 +@GW 144 108.298 0.000 @GW 145 109.777 0.000 -@GW 146 110.431 0.000 -@GW 147 112.586 0.000 -@GW 148 114.421 0.000 -@GW 149 114.929 0.000 +@GW 146 110.429 0.000 +@GW 147 112.585 0.000 +@GW 148 114.420 0.000 +@GW 149 114.926 0.000 @GW 150 116.050 0.000 -@GW 151 116.806 0.000 -@GW 152 119.745 0.000 -@GW 153 121.329 0.000 -@GW 154 121.440 0.000 -@GW 155 121.967 0.000 -@GW 156 125.421 0.000 -@GW 157 125.099 0.000 -@GW 158 128.673 0.000 -@GW 159 130.758 0.000 -@GW 160 131.664 0.000 -@GW 161 133.129 0.000 -@GW 162 131.437 0.000 -@GW 163 133.162 0.000 -@GW 164 133.996 0.000 -@GW 165 138.200 0.000 -@GW 166 142.277 0.000 -@GW 167 140.742 0.000 -@GW 168 140.814 0.000 -@GW 169 141.563 0.000 -@GW 170 142.485 0.000 -@GW 171 145.817 0.000 -@GW 172 150.347 0.000 -@GW 173 149.330 0.000 -@GW 174 148.401 0.000 -@GW 175 149.959 0.000 -@GW 176 160.630 0.000 -@GW 177 162.188 0.000 +@GW 151 116.808 0.000 +@GW 152 119.741 0.000 +@GW 153 121.330 0.000 +@GW 154 121.380 0.000 +@GW 155 121.964 0.000 +@GW 156 125.443 0.000 +@GW 157 125.082 0.000 +@GW 158 128.683 0.000 +@GW 159 130.752 0.000 +@GW 160 131.672 0.000 +@GW 161 133.128 0.000 +@GW 162 131.438 0.000 +@GW 163 133.163 0.000 +@GW 164 134.000 0.000 +@GW 165 138.192 0.000 +@GW 166 142.399 0.000 +@GW 167 140.724 0.000 +@GW 168 140.797 0.000 +@GW 169 141.540 0.000 +@GW 170 142.456 0.000 +@GW 171 145.813 0.000 +@GW 172 150.311 0.000 +@GW 173 149.329 0.000 +@GW 174 148.478 0.000 +@GW 175 149.931 0.000 +@GW 176 160.612 0.000 +@GW 177 162.182 0.000 @GW 178 174.572 0.000 -@GW 179 176.620 0.000 -@GW 180 179.647 0.000 -@GW 181 180.115 0.000 -@GW 182 188.264 0.000 -@GW 183 450.236 0.000 -@GW 184 459.774 0.000 - +@GW 179 176.572 0.000 +@GW 180 179.689 0.000 +@GW 181 180.155 0.000 +@GW 182 188.186 0.000 +@GW 183 450.296 0.000 +@GW 184 459.811 0.000 + GW Timing Statistics ------------------------ Init. : 0.1s - ERIs : 0.6s + ERIs : 1.4s Distr.: 0.1s - Vxc : 0.3s + Vxc : 1.2s Sigma_x : 0.0s - RPA : 1.1s - Wmn : 2.6s - Sigma_c : 1.1s - GW total: 6.2s - - - Task times cpu: 9.5s wall: 9.5s - + RPA : 1.9s + Wmn : 14.8s + Sigma_c : 4.5s + GW total: 24.1s + + Task times cpu: 34.7s wall: 34.7s + + NWChem Input Module ------------------- - - - + + + NWChem BSE Module ----------------- - - + + ethene BSE - - + + *********************** *** BSE *** @@ -3514,11 +3512,7 @@ Computing 2-center integrals Computing Inverse Cholesky factor Computing 3-center integrals - Transform ERIs - Distribute ERIs - Read inverse - Orthogonalize ERIs - + 12 smallest diagonals (eV) ------------------------------------ No. Spin Occ Vir Irrep Diag @@ -3535,261 +3529,271 @@ 10 1 8 18 b1u 10.067 11 1 8 19 b2g 10.128 12 1 7 10 b1g 10.149 - + -------------------------------- Iter Ntrials Nconv Res -------------------------------- - 1 48 0 0.13829 - 2 60 0 0.60130E-01 - 3 72 0 0.41802E-01 - 4 84 0 0.16459E-01 - 5 96 0 0.40756E-02 - 6 106 2 0.53951E-03 - 7 110 12 0.31237E-04 - + 1 48 0 0.13832 + 2 60 0 0.60137E-01 + 3 72 0 0.41801E-01 + 4 84 0 0.16463E-01 + 5 96 0 0.40767E-02 + 6 108 2 0.53944E-03 + 7 116 12 0.31233E-04 + ---------------------------------------------------------------------------- - Root 1 singlet b1u 0.246691089 a.u. 6.7128 eV + Root 1 singlet b1u 0.246690829 a.u. 6.7128 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.63468 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0662477913 + Transition Moments X -0.00000 Y -0.00000 Z 0.63468 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0662469958 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0662477913 - - Exciton norm = 1.0007 + Total Oscillator Strength 0.0662469958 + sigma_e = 2.9290 Angstrom sigma_h = 1.2335 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.1763 Angstrom - d_CD = -2.0812 Angstrom + d_CD1 = 1.6955 Angstrom + d_CD2 = -2.0812 Angstrom + d_CD3 = 3.1763 Angstrom Pearson C.C. = 0.0016 - + Occ. 8 b1u --- Virt. 10 ag 0.88787 X - Occ. 8 b1u --- Virt. 15 ag 0.22656 X + Occ. 8 b1u --- Virt. 15 ag 0.22657 X Occ. 8 b1u --- Virt. 18 ag -0.37636 X Occ. 8 b1u --- Virt. 20 ag -0.07921 X Occ. 8 b1u --- Virt. 36 ag 0.10264 X ---------------------------------------------------------------------------- - Root 2 singlet b2g 0.266803497 a.u. 7.2601 eV + Root 2 singlet b2g 0.266803183 a.u. 7.2601 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 1.11297 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.11296 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000001253 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000001253 - - Exciton norm = 1.0002 + sigma_e = 3.0882 Angstrom sigma_h = 1.2374 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.3252 Angstrom - d_CD = -2.1628 Angstrom + d_CD1 = 1.8509 Angstrom + d_CD2 = -2.1628 Angstrom + d_CD3 = 3.3252 Angstrom Pearson C.C. = 0.0015 - - Occ. 7 b1g --- Virt. 9 b3g -0.10351 X + + Occ. 7 b1g --- Virt. 9 b3g -0.10350 X Occ. 8 b1u --- Virt. 12 b3u -0.84740 X Occ. 8 b1u --- Virt. 19 b3u 0.47037 X Occ. 8 b1u --- Virt. 23 b3u -0.16114 X - Occ. 8 b1u --- Virt. 30 b3u -0.08590 X + Occ. 8 b1u --- Virt. 30 b3u -0.08589 X Occ. 8 b1u --- Virt. 33 b3u -0.11947 X ---------------------------------------------------------------------------- - Root 3 singlet b2u 0.270263287 a.u. 7.3542 eV + Root 3 singlet b2u 0.270263223 a.u. 7.3542 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 1.31671 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.3123747752 + Transition Moments X 0.00000 Y -1.31671 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.3123747953 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.3123747752 - - Exciton norm = 1.0800 + Total Oscillator Strength 0.3123747953 + sigma_e = 1.5911 Angstrom sigma_h = 1.2393 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 2.0824 Angstrom - d_CD = -1.4152 Angstrom + d_CD1 = 0.3518 Angstrom + d_CD2 = -1.4152 Angstrom + d_CD3 = 2.0824 Angstrom Pearson C.C. = -0.0682 - - Occ. 4 b2u --- Virt. 10 ag 0.05533 X - Occ. 4 b2u --- Virt. 18 ag -0.05131 X - Occ. 5 b3u --- Virt. 21 b1g -0.05017 X - Occ. 6 ag --- Virt. 29 b2u 0.06125 X - Occ. 6 ag --- Virt. 47 b2u -0.06305 X - Occ. 7 b1g --- Virt. 12 b3u -0.05129 X - Occ. 7 b1g --- Virt. 23 b3u 0.07452 X - Occ. 7 b1g --- Virt. 39 b3u -0.06555 X - Occ. 8 b1u --- Virt. 9 b3g -0.97902 X - Occ. 8 b1u --- Virt. 9 b3g 0.16835 Y - Occ. 8 b1u --- Virt. 17 b3g 0.18241 X - Occ. 8 b1u --- Virt. 17 b3g -0.06693 Y + + Occ. 4 b2u --- Virt. 10 ag -0.05533 X + Occ. 4 b2u --- Virt. 18 ag 0.05131 X + Occ. 5 b3u --- Virt. 21 b1g 0.05017 X + Occ. 6 ag --- Virt. 29 b2u -0.06125 X + Occ. 6 ag --- Virt. 47 b2u 0.06305 X + Occ. 7 b1g --- Virt. 12 b3u 0.05128 X + Occ. 7 b1g --- Virt. 23 b3u -0.07452 X + Occ. 7 b1g --- Virt. 39 b3u 0.06555 X + Occ. 8 b1u --- Virt. 9 b3g 0.97902 X + Occ. 8 b1u --- Virt. 9 b3g -0.16835 Y + Occ. 8 b1u --- Virt. 17 b3g -0.18241 X + Occ. 8 b1u --- Virt. 17 b3g 0.06693 Y ---------------------------------------------------------------------------- - Root 4 singlet b3g 0.273729174 a.u. 7.4486 eV + Root 4 singlet b3g 0.273729091 a.u. 7.4485 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 Transition Moments YY -0.00000 YZ 1.29703 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000001837 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000001837 - - Exciton norm = 1.0008 + sigma_e = 3.3930 Angstrom sigma_h = 1.2340 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.6079 Angstrom - d_CD = -2.3135 Angstrom + d_CD1 = 2.1589 Angstrom + d_CD2 = -2.3135 Angstrom + d_CD3 = 3.6079 Angstrom Pearson C.C. = 0.0021 - - Occ. 8 b1u --- Virt. 11 b2u -0.88475 X + + Occ. 8 b1u --- Virt. 11 b2u -0.88474 X Occ. 8 b1u --- Virt. 16 b2u 0.39648 X Occ. 8 b1u --- Virt. 22 b2u -0.20810 X Occ. 8 b1u --- Virt. 29 b2u -0.08008 X - Occ. 8 b1u --- Virt. 38 b2u 0.07408 X + Occ. 8 b1u --- Virt. 38 b2u 0.07409 X ---------------------------------------------------------------------------- - Root 5 singlet b2g 0.298859271 a.u. 8.1324 eV + Root 5 singlet b2g 0.298861532 a.u. 8.1324 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.75346 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.75346 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000807 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000807 - - Exciton norm = 1.0022 + sigma_e = 1.4814 Angstrom sigma_h = 1.5298 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 2.1066 Angstrom - d_CD = -1.5056 Angstrom + d_CD1 = 0.0484 Angstrom + d_CD2 = -1.5056 Angstrom + d_CD3 = 2.1066 Angstrom Pearson C.C. = 0.0214 - + Occ. 7 b1g --- Virt. 9 b3g -0.94829 X Occ. 7 b1g --- Virt. 17 b3g 0.27644 X Occ. 7 b1g --- Virt. 32 b3g -0.08680 X - Occ. 8 b1u --- Virt. 12 b3u 0.11512 X + Occ. 8 b1u --- Virt. 12 b3u 0.11511 X ---------------------------------------------------------------------------- - Root 6 singlet ag 0.317192549 a.u. 8.6312 eV + Root 6 singlet ag 0.317192467 a.u. 8.6312 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.22176 XY 0.00000 XZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.22177 XY 0.00000 XZ -0.00000 Transition Moments YY 0.03261 YZ 0.00000 ZZ 3.26434 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000005590 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000005590 - - Exciton norm = 1.0018 + sigma_e = 3.3411 Angstrom sigma_h = 1.2395 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.5464 Angstrom - d_CD = -2.2903 Angstrom + d_CD1 = 2.1016 Angstrom + d_CD2 = -2.2903 Angstrom + d_CD3 = 3.5464 Angstrom Pearson C.C. = 0.0148 - - Occ. 5 b3u --- Virt. 19 b3u -0.05101 X + + Occ. 5 b3u --- Virt. 19 b3u -0.05100 X Occ. 6 ag --- Virt. 10 ag -0.06000 X Occ. 7 b1g --- Virt. 13 b1g 0.05381 X Occ. 7 b1g --- Virt. 21 b1g 0.06258 X Occ. 8 b1u --- Virt. 14 b1u -0.97987 X Occ. 8 b1u --- Virt. 28 b1u 0.10411 X ---------------------------------------------------------------------------- - Root 7 singlet au 0.322627078 a.u. 8.7791 eV + Root 7 singlet au 0.322627265 a.u. 8.7791 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - - Exciton norm = 1.0001 - sigma_e = 4.2572 Angstrom + + sigma_e = 4.2573 Angstrom sigma_h = 1.2334 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 4.4313 Angstrom - d_CD = -2.7453 Angstrom + d_CD1 = 3.0238 Angstrom + d_CD2 = -2.7454 Angstrom + d_CD3 = 4.4313 Angstrom Pearson C.C. = 0.0008 - + Occ. 8 b1u --- Virt. 13 b1g -0.90699 X - Occ. 8 b1u --- Virt. 21 b1g -0.39989 X - Occ. 8 b1u --- Virt. 31 b1g 0.10951 X + Occ. 8 b1u --- Virt. 21 b1g -0.39990 X + Occ. 8 b1u --- Virt. 31 b1g 0.10950 X Occ. 8 b1u --- Virt. 42 b1g -0.06040 X ---------------------------------------------------------------------------- - Root 8 singlet b1u 0.325922951 a.u. 8.8688 eV + Root 8 singlet b1u 0.325922724 a.u. 8.8688 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.06747 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0009890180 + Transition Moments X -0.00000 Y 0.00000 Z 0.06747 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0009891618 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0009890180 - - Exciton norm = 1.0001 + Total Oscillator Strength 0.0009891618 + sigma_e = 3.5269 Angstrom sigma_h = 1.2333 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.7352 Angstrom - d_CD = -2.3801 Angstrom + d_CD1 = 2.2936 Angstrom + d_CD2 = -2.3801 Angstrom + d_CD3 = 3.7352 Angstrom Pearson C.C. = 0.0010 - - Occ. 8 b1u --- Virt. 10 ag -0.28119 X - Occ. 8 b1u --- Virt. 15 ag 0.89452 X - Occ. 8 b1u --- Virt. 20 ag -0.23582 X - Occ. 8 b1u --- Virt. 26 ag -0.23849 X - Occ. 8 b1u --- Virt. 40 ag -0.05195 X + + Occ. 8 b1u --- Virt. 10 ag 0.28119 X + Occ. 8 b1u --- Virt. 15 ag -0.89452 X + Occ. 8 b1u --- Virt. 20 ag 0.23583 X + Occ. 8 b1u --- Virt. 26 ag 0.23849 X + Occ. 8 b1u --- Virt. 40 ag 0.05194 X ---------------------------------------------------------------------------- - Root 9 singlet b3g 0.342961771 a.u. 9.3325 eV + Root 9 singlet b3g 0.342962161 a.u. 9.3325 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.97607 ZZ -0.00000 + Transition Moments YY 0.00000 YZ -0.97606 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000002047 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000002047 - - Exciton norm = 1.0018 + sigma_e = 1.4402 Angstrom sigma_h = 1.2713 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 1.9205 Angstrom - d_CD = -1.3557 Angstrom + d_CD1 = 0.1690 Angstrom + d_CD2 = -1.3557 Angstrom + d_CD3 = 1.9205 Angstrom Pearson C.C. = 0.0005 - - Occ. 3 ag --- Virt. 9 b3g 0.06802 X - Occ. 6 ag --- Virt. 9 b3g -0.93871 X - Occ. 6 ag --- Virt. 17 b3g 0.29390 X - Occ. 6 ag --- Virt. 32 b3g -0.10846 X - Occ. 8 b1u --- Virt. 11 b2u 0.07229 X - Occ. 8 b1u --- Virt. 25 b2u 0.06362 X + + Occ. 3 ag --- Virt. 9 b3g -0.06803 X + Occ. 6 ag --- Virt. 9 b3g 0.93871 X + Occ. 6 ag --- Virt. 17 b3g -0.29390 X + Occ. 6 ag --- Virt. 32 b3g 0.10846 X + Occ. 8 b1u --- Virt. 11 b2u -0.07229 X + Occ. 8 b1u --- Virt. 25 b2u -0.06362 X ---------------------------------------------------------------------------- - Root 10 singlet b1g 0.346394566 a.u. 9.4259 eV + Root 10 singlet b1g 0.346396714 a.u. 9.4259 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -2.72617 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -2.72617 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000016449 + Electric Quadrupole 0.0000016450 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000016449 - - Exciton norm = 1.0015 + Total Oscillator Strength 0.0000016450 + sigma_e = 2.9369 Angstrom sigma_h = 1.5327 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.1898 Angstrom - d_CD = -2.2348 Angstrom + d_CD1 = 1.4042 Angstrom + d_CD2 = -2.2348 Angstrom + d_CD3 = 3.1898 Angstrom Pearson C.C. = 0.0889 - + Occ. 5 b3u --- Virt. 11 b2u 0.07827 X Occ. 7 b1g --- Virt. 10 ag -0.88448 X Occ. 7 b1g --- Virt. 15 ag -0.21120 X @@ -3797,66 +3801,68 @@ Occ. 7 b1g --- Virt. 20 ag 0.07213 X Occ. 7 b1g --- Virt. 36 ag -0.09602 X ---------------------------------------------------------------------------- - Root 11 singlet b1u 0.360291828 a.u. 9.8040 eV + Root 11 singlet b1u 0.360291669 a.u. 9.8040 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.77727 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.1451145008 + Transition Moments X -0.00000 Y 0.00000 Z 0.77728 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1451179233 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.1451145008 - - Exciton norm = 1.0019 - sigma_e = 3.1946 Angstrom + Total Oscillator Strength 0.1451179233 + + sigma_e = 3.1945 Angstrom sigma_h = 1.2363 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.4171 Angstrom - d_CD = -2.2154 Angstrom + d_CD1 = 1.9583 Angstrom + d_CD2 = -2.2154 Angstrom + d_CD3 = 3.4171 Angstrom Pearson C.C. = 0.0072 - - Occ. 4 b2u --- Virt. 9 b3g -0.09238 X - Occ. 8 b1u --- Virt. 10 ag -0.22833 X - Occ. 8 b1u --- Virt. 15 ag -0.27760 X - Occ. 8 b1u --- Virt. 18 ag -0.51979 X - Occ. 8 b1u --- Virt. 20 ag -0.74490 X - Occ. 8 b1u --- Virt. 26 ag 0.09443 X - Occ. 8 b1u --- Virt. 36 ag 0.11741 X - Occ. 8 b1u --- Virt. 37 ag 0.08516 X + + Occ. 4 b2u --- Virt. 9 b3g 0.09239 X + Occ. 8 b1u --- Virt. 10 ag 0.22833 X + Occ. 8 b1u --- Virt. 15 ag 0.27760 X + Occ. 8 b1u --- Virt. 18 ag 0.51978 X + Occ. 8 b1u --- Virt. 20 ag 0.74490 X + Occ. 8 b1u --- Virt. 26 ag -0.09443 X + Occ. 8 b1u --- Virt. 36 ag -0.11740 X + Occ. 8 b1u --- Virt. 37 ag -0.08516 X ---------------------------------------------------------------------------- - Root 12 singlet b2g 0.370794261 a.u. 10.0898 eV + Root 12 singlet b2g 0.370793810 a.u. 10.0898 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.48226 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.48223 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000631 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000631 - - Exciton norm = 1.0003 + sigma_e = 4.1986 Angstrom sigma_h = 1.2343 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 4.3754 Angstrom - d_CD = -2.7164 Angstrom + d_CD1 = 2.9643 Angstrom + d_CD2 = -2.7164 Angstrom + d_CD3 = 4.3754 Angstrom Pearson C.C. = 0.0007 - - Occ. 7 b1g --- Virt. 9 b3g -0.05230 X - Occ. 8 b1u --- Virt. 12 b3u -0.48002 X + + Occ. 7 b1g --- Virt. 9 b3g -0.05231 X + Occ. 8 b1u --- Virt. 12 b3u -0.48003 X Occ. 8 b1u --- Virt. 19 b3u -0.61254 X - Occ. 8 b1u --- Virt. 23 b3u 0.57753 X - Occ. 8 b1u --- Virt. 30 b3u 0.07044 X - Occ. 8 b1u --- Virt. 33 b3u 0.20774 X + Occ. 8 b1u --- Virt. 23 b3u 0.57752 X + Occ. 8 b1u --- Virt. 30 b3u 0.07043 X + Occ. 8 b1u --- Virt. 33 b3u 0.20775 X Occ. 8 b1u --- Virt. 39 b3u -0.09137 X - Task times cpu: 12.7s wall: 12.7s - - + Task times cpu: 45.6s wall: 45.6s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3870,18 +3876,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 30 62 + maximum number of blocks 29 62 current total bytes 0 0 - maximum total bytes 316535072 43735224 - maximum total K-bytes 316536 43736 - maximum total M-bytes 317 44 - - + maximum total bytes 59924336 43735224 + maximum total K-bytes 59925 43736 + maximum total M-bytes 60 44 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -3907,7 +3913,7 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, @@ -3931,4 +3937,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 22.6s wall: 22.6s + Total times cpu: 80.7s wall: 80.7s diff --git a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out index b32632815d..aa07844a47 100644 --- a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out +++ b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out @@ -1,6 +1,6 @@ - argument 1 = /Users/edo/nwchem/nwchem-gw-merge/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -53,26 +53,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 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 -------------- @@ -88,21 +88,21 @@ task dft Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem-gw-merge/bin/MACX64/nwchem - date = Thu Feb 10 14:51:25 2022 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 16:17:18 2026 - compiled = Thu_Feb_10_12:00:26_2022 - source = /Users/edo/nwchem/nwchem-gw-merge - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3559-g2f74579b34 - ga revision = 5.8.1 + compiled = Mon_Jan_26_16:08:21_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /Users/edo/nwchem/nwchem-gw-merge/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw prefix = he2p_wb97. data base = ./he2p_wb97.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -110,47 +110,47 @@ task dft Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "he" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "he" -> "" ------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -159,14 +159,14 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 he he 0.00000000 0.00000000 0.00000000 - + Scaling coordinates for geometry "he2" by 1.889725989 (inverse scale = 0.529177249) @@ -181,25 +181,25 @@ task dft 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "he2" -> " " ---------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.60000000 2 he 2.0000 0.00000000 0.00000000 -0.60000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.7639241633 @@ -208,38 +208,38 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.20000 - - + + XYZ format geometry ------------------- 2 he2 he 0.00000000 0.00000000 0.60000000 he 0.00000000 0.00000000 -0.60000000 - + Summary of "ao basis" -> "" (spherical) @@ -249,13 +249,13 @@ task dft * aug-cc-pvtz on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -279,36 +279,36 @@ task dft Energy Minimization ------------------- - + Names of Z-matrix variables 1 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.60000000 2 he 2.0000 0.00000000 0.00000000 -0.60000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.7639241633 @@ -317,24 +317,24 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- he (Helium) @@ -345,23 +345,23 @@ task dft 1 S 3.51600000E+01 0.019533 1 S 7.98900000E+00 0.090998 1 S 2.21200000E+00 0.272050 - + 2 S 6.66900000E-01 1.000000 - + 3 S 2.08900000E-01 1.000000 - + 4 S 5.13800000E-02 1.000000 - + 5 P 3.04400000E+00 1.000000 - + 6 P 7.58000000E-01 1.000000 - + 7 P 1.99300000E-01 1.000000 - + 8 D 1.96500000E+00 1.000000 - + 9 D 4.59200000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -382,7 +382,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -393,14 +393,14 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals itol2e modified to match energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -419,21 +419,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -441,11 +441,11 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 + he 0.35 70 10.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -460,7 +460,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -469,14 +469,14 @@ task dft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -5.72236685 Renormalizing density from 4.00 to 3 - + Non-variational initial energy ------------------------------ @@ -485,94 +485,95 @@ task dft 2-e energy = 2.079471 HOMO = -1.180156 LUMO = -0.133902 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 1.1 - Time prior to 1st pass: 1.1 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0027204769 -6.77D+00 2.17D-03 5.00D-02 1.9 + d= 0,ls=0.0,diis 1 -5.0027223295 -6.77D+00 2.17D-03 5.00D-02 1.2 3.64D-04 2.88D-03 - d= 0,ls=0.0,diis 2 -5.0112197491 -8.50D-03 2.86D-04 3.20D-04 2.6 + d= 0,ls=0.0,diis 2 -5.0112212559 -8.50D-03 2.86D-04 3.20D-04 1.7 1.38D-04 5.19D-04 - d= 0,ls=0.0,diis 3 -5.0114124039 -1.93D-04 6.88D-05 1.43D-05 3.3 + d= 0,ls=0.0,diis 3 -5.0114138474 -1.93D-04 6.89D-05 1.43D-05 2.2 4.45D-05 2.01D-05 - d= 0,ls=0.0,diis 4 -5.0114222293 -9.83D-06 2.28D-06 2.05D-08 4.4 + d= 0,ls=0.0,diis 4 -5.0114236688 -9.82D-06 2.27D-06 2.05D-08 2.7 4.27D-06 7.39D-08 - d= 0,ls=0.0,diis 5 -5.0114222642 -3.49D-08 2.33D-07 8.90D-11 5.1 + d= 0,ls=0.0,diis 5 -5.0114237038 -3.49D-08 2.33D-07 8.94D-11 3.2 1.52D-07 2.24D-10 - d= 0,ls=0.0,diis 6 -5.0114222643 -1.27D-10 1.83D-08 2.14D-12 5.9 - 1.20D-08 1.78D-12 + d= 0,ls=0.0,diis 6 -5.0114237039 -1.27D-10 1.83D-08 2.13D-12 3.7 + 1.20D-08 1.77D-12 - Total DFT energy = -5.011422264299 - One electron energy = -8.676722843503 - Coulomb energy = 3.542841051883 - Exchange-Corr. energy = -1.641464636011 + Total DFT energy = -5.011423703891 + One electron energy = -8.676723818140 + Coulomb energy = 3.542839958419 + Exchange-Corr. energy = -1.641464007501 Nuclear repulsion energy = 1.763924163332 - Numeric. integr. density = 3.000000028203 - - Total iterative time = 4.8s + Numeric. integr. density = 3.000000035713 + Total iterative time = 3.0s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -585,41 +586,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.973 0.973 0.999 0.998 0.998 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.998 0.998 0.999 1.000 1.000 0.987 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 20 23 24 25 26 27 28 29 30 - overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 + beta 22 20 23 24 25 27 26 28 29 30 + overlap 0.987 1.000 0.985 0.985 1.000 0.996 0.996 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 36 37 39 38 40 - overlap 1.000 0.781 0.781 1.000 1.000 1.000 1.000 0.999 0.999 1.000 + beta 31 32 33 35 34 37 36 38 39 41 + overlap 1.000 0.992 0.992 1.000 1.000 1.000 1.000 0.964 0.964 0.848 alpha 41 42 43 44 45 46 - beta 41 42 43 44 45 46 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 + beta 40 42 44 43 45 46 + overlap 0.848 1.000 0.992 0.992 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7526 (Exact = 0.7500) - + center of mass -------------- @@ -630,9 +631,7 @@ task dft 10.291350250706 0.000000000000 0.000000000000 0.000000000000 10.291350250706 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -651,21 +650,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -673,11 +672,11 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 + he 0.35 70 10.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -692,7 +691,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -703,12 +702,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -722,21 +721,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014180 - 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014180 - + 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014132 + 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014132 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 1.89 | + | CPU | 0.00 | 0.30 | ---------------------------------------- - | WALL | 0.01 | 1.89 | + | WALL | 0.00 | 0.30 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -5.01142226 0.0D+00 0.01418 0.01418 0.00000 0.00000 8.4 +@ 0 -5.01142370 0.0D+00 0.01413 0.01413 0.00000 0.00000 4.2 @@ -745,19 +744,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.20000 0.01418 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.20000 0.01413 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -769,7 +768,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -780,12 +779,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -804,21 +801,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -830,7 +827,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -845,7 +842,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -859,77 +856,78 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 9.1 - Time prior to 1st pass: 9.1 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0120384876 -6.83D+00 1.60D-04 2.73D-04 9.9 - 9.59D-05 1.88D-04 - d= 0,ls=0.0,diis 2 -5.0121221987 -8.37D-05 3.40D-05 5.80D-06 10.7 - 2.30D-05 3.14D-06 - d= 0,ls=0.0,diis 3 -5.0121248238 -2.63D-06 4.63D-06 8.87D-08 11.5 - 4.47D-06 1.08D-07 - d= 0,ls=0.0,diis 4 -5.0121248960 -7.22D-08 5.45D-07 9.71D-10 12.2 - 4.49D-07 1.03D-09 - d= 0,ls=0.0,diis 5 -5.0121248968 -8.04D-10 5.74D-08 6.59D-12 13.1 + d= 0,ls=0.0,diis 1 -5.0120376780 -6.83D+00 1.59D-04 2.71D-04 4.9 + 9.56D-05 1.86D-04 + d= 0,ls=0.0,diis 2 -5.0121208199 -8.31D-05 3.39D-05 5.76D-06 5.4 + 2.29D-05 3.11D-06 + d= 0,ls=0.0,diis 3 -5.0121234260 -2.61D-06 4.62D-06 8.82D-08 5.9 + 4.46D-06 1.07D-07 + d= 0,ls=0.0,diis 4 -5.0121234977 -7.17D-08 5.43D-07 9.64D-10 6.4 + 4.48D-07 1.02D-09 + d= 0,ls=0.0,diis 5 -5.0121234985 -7.98D-10 5.72D-08 6.55D-12 6.9 1.80D-08 3.01D-12 - Total DFT energy = -5.012124896773 - One electron energy = -8.761392593412 - Coulomb energy = 3.578737708855 - Exchange-Corr. energy = -1.647810788491 - Nuclear repulsion energy = 1.818340776274 + Total DFT energy = -5.012123498484 + One electron energy = -8.761103923091 + Coulomb energy = 3.578615092386 + Exchange-Corr. energy = -1.647788823127 + Nuclear repulsion energy = 1.818154155348 - Numeric. integr. density = 3.000000009773 - - Total iterative time = 4.0s + Numeric. integr. density = 3.000000009737 + Total iterative time = 2.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -942,41 +940,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.922 0.922 0.999 0.999 0.999 0.998 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.977 0.977 0.999 0.940 0.940 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.787 0.787 0.999 1.000 1.000 0.753 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 24 23 25 26 27 28 29 30 - overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.753 1.000 0.892 0.892 1.000 0.750 0.750 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 36 37 39 38 41 - overlap 1.000 0.964 0.964 1.000 1.000 1.000 1.000 0.973 0.973 0.981 + beta 31 33 32 35 34 36 37 38 39 41 + overlap 1.000 0.960 0.960 1.000 1.000 1.000 1.000 0.972 0.972 0.991 alpha 41 42 43 44 45 46 beta 40 42 44 43 45 46 - overlap 0.981 1.000 0.979 0.979 1.000 1.000 + overlap 0.991 1.000 0.735 0.735 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7525 (Exact = 0.7500) - + center of mass -------------- @@ -984,62 +982,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.684598536134 0.000000000000 0.000000000000 - 0.000000000000 9.684598536134 0.000000000000 + 9.686586752043 0.000000000000 0.000000000000 + 0.000000000000 9.686586752043 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012125 mode=downhill - new step= 1.85 predicted energy= -5.012314 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012123 mode=downhill + new step= 1.87 predicted energy= -5.012316 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.56672660 - 2 he 2.0000 0.00000000 0.00000000 -0.56672660 - + 1 he 2.0000 0.00000000 0.00000000 0.56660034 + 2 he 2.0000 0.00000000 0.00000000 -0.56660034 + Atomic Mass ----------- - + he 4.002600 + - - Effective nuclear repulsion energy (a.u.) 1.8674868892 + Effective nuclear repulsion energy (a.u.) 1.8679030401 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1051,7 +1049,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1062,12 +1060,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1086,21 +1082,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1112,7 +1108,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1127,7 +1123,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1141,77 +1137,78 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 14.0 - Time prior to 1st pass: 14.0 + + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.2 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0121651554 -6.88D+00 1.56D-04 2.48D-04 15.1 - 8.73D-05 1.65D-04 - d= 0,ls=0.0,diis 2 -5.0122380653 -7.29D-05 3.32D-05 5.20D-06 15.9 - 2.12D-05 2.74D-06 - d= 0,ls=0.0,diis 3 -5.0122403883 -2.32D-06 4.52D-06 7.88D-08 16.7 - 4.16D-06 9.52D-08 - d= 0,ls=0.0,diis 4 -5.0122404521 -6.38D-08 5.27D-07 8.22D-10 17.7 - 4.12D-07 8.95D-10 - d= 0,ls=0.0,diis 5 -5.0122404528 -6.90D-10 5.96D-08 6.03D-12 18.5 - 1.99D-08 2.46D-12 + d= 0,ls=0.0,diis 1 -5.0121621008 -6.88D+00 1.58D-04 2.54D-04 7.7 + 8.83D-05 1.69D-04 + d= 0,ls=0.0,diis 2 -5.0122368191 -7.47D-05 3.36D-05 5.33D-06 8.2 + 2.14D-05 2.81D-06 + d= 0,ls=0.0,diis 3 -5.0122391998 -2.38D-06 4.57D-06 8.07D-08 8.7 + 4.22D-06 9.76D-08 + d= 0,ls=0.0,diis 4 -5.0122392653 -6.54D-08 5.34D-07 8.42D-10 9.2 + 4.18D-07 9.18D-10 + d= 0,ls=0.0,diis 5 -5.0122392660 -7.07D-10 6.04D-08 6.18D-12 9.7 + 2.01D-08 2.52D-12 - Total DFT energy = -5.012240452787 - One electron energy = -8.836986110434 - Coulomb energy = 3.610892460918 - Exchange-Corr. energy = -1.653633692520 - Nuclear repulsion energy = 1.867486889248 + Total DFT energy = -5.012239265959 + One electron energy = -8.837622510619 + Coulomb energy = 3.611163516882 + Exchange-Corr. energy = -1.653683312286 + Nuclear repulsion energy = 1.867903040064 - Numeric. integr. density = 3.000000024899 - - Total iterative time = 4.5s + Numeric. integr. density = 3.000000024933 + Total iterative time = 2.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1224,7 +1221,7 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- @@ -1232,33 +1229,33 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 + overlap 0.999 0.998 0.999 0.998 0.961 0.961 0.999 0.892 0.892 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 16 15 17 21 20 18 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 0.999 0.999 1.000 + overlap 0.999 0.999 1.000 1.000 0.855 0.855 0.999 0.876 0.876 1.000 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 22 23 24 25 27 26 28 29 30 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 0.844 0.844 1.000 0.884 0.884 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 38 39 40 - overlap 1.000 0.807 0.807 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 31 32 33 34 35 37 36 38 39 41 + overlap 1.000 0.990 0.990 1.000 1.000 1.000 1.000 0.826 0.826 0.965 alpha 41 42 43 44 45 46 - beta 41 42 43 44 45 46 - overlap 1.000 0.999 0.999 1.000 1.000 1.000 + beta 40 43 42 44 45 46 + overlap 0.965 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7523 (Exact = 0.7500) - + center of mass -------------- @@ -1266,12 +1263,10 @@ task dft moments of inertia (a.u.) ------------------ - 9.181572227744 0.000000000000 0.000000000000 - 0.000000000000 9.181572227744 0.000000000000 + 9.177481551667 0.000000000000 0.000000000000 + 0.000000000000 9.177481551667 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1290,21 +1285,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1316,7 +1311,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1331,7 +1326,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1342,12 +1337,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -1361,21 +1356,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.070958 0.000000 0.000000 -0.002448 - 2 he 0.000000 0.000000 -1.070958 0.000000 0.000000 0.002448 - + 1 he 0.000000 0.000000 1.070719 0.000000 0.000000 -0.002526 + 2 he 0.000000 0.000000 -1.070719 0.000000 -0.000000 0.002526 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 2.01 | + | CPU | 0.00 | 0.31 | ---------------------------------------- - | WALL | 0.01 | 2.01 | + | WALL | 0.00 | 0.31 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -5.01224045 -8.2D-04 0.00245 0.00245 0.03630 0.06288 21.2 +@ 1 -5.01223927 -8.2D-04 0.00253 0.00253 0.03644 0.06312 10.3 @@ -1384,19 +1379,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.13345 -0.00245 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.13320 -0.00253 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1408,7 +1403,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1419,12 +1414,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1443,21 +1436,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1469,7 +1462,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1484,7 +1477,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1498,77 +1491,78 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 22.0 - Time prior to 1st pass: 22.0 + + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122502733 -6.86D+00 5.17D-05 2.74D-05 23.5 - 2.87D-05 1.79D-05 - d= 0,ls=0.0,diis 2 -5.0122581909 -7.92D-06 1.10D-05 5.63D-07 24.9 - 7.02D-06 3.01D-07 - d= 0,ls=0.0,diis 3 -5.0122584437 -2.53D-07 1.49D-06 8.58D-09 25.7 - 1.38D-06 1.03D-08 - d= 0,ls=0.0,diis 4 -5.0122584506 -6.92D-09 1.70D-07 8.63D-11 26.5 - 1.33D-07 9.39D-11 - d= 0,ls=0.0,diis 5 -5.0122584507 -7.25D-11 1.93D-08 6.46D-13 27.5 - 6.47D-09 2.64D-13 + d= 0,ls=0.0,diis 1 -5.0122496372 -6.86D+00 5.35D-05 2.93D-05 11.0 + 2.97D-05 1.91D-05 + d= 0,ls=0.0,diis 2 -5.0122581012 -8.46D-06 1.14D-05 6.02D-07 11.5 + 7.26D-06 3.22D-07 + d= 0,ls=0.0,diis 3 -5.0122583715 -2.70D-07 1.54D-06 9.17D-09 12.0 + 1.43D-06 1.10D-08 + d= 0,ls=0.0,diis 4 -5.0122583789 -7.40D-09 1.76D-07 9.23D-11 12.5 + 1.38D-07 1.00D-10 + d= 0,ls=0.0,diis 5 -5.0122583789 -7.75D-11 1.99D-08 6.90D-13 13.0 + 6.69D-09 2.82D-13 - Total DFT energy = -5.012258450673 - One electron energy = -8.812461177418 - Coulomb energy = 3.600450841246 - Exchange-Corr. energy = -1.651728989053 - Nuclear repulsion energy = 1.851480874552 + Total DFT energy = -5.012258378936 + One electron energy = -8.812268791127 + Coulomb energy = 3.600368965053 + Exchange-Corr. energy = -1.651714105829 + Nuclear repulsion energy = 1.851355552967 - Numeric. integr. density = 3.000000021664 - - Total iterative time = 5.5s + Numeric. integr. density = 3.000000021623 + Total iterative time = 2.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1581,41 +1575,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.991 0.991 0.999 0.806 0.806 0.998 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.971 0.971 0.999 0.869 0.869 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.763 0.763 0.999 1.000 1.000 0.781 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.921 0.921 0.999 1.000 1.000 0.819 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 24 23 25 27 26 28 29 30 - overlap 0.781 1.000 0.727 0.727 1.000 0.807 0.807 1.000 1.000 1.000 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.819 1.000 0.989 0.989 1.000 0.714 0.714 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 41 - overlap 1.000 0.930 0.930 1.000 1.000 1.000 1.000 0.864 0.864 0.995 + beta 31 32 33 34 35 37 36 39 38 40 + overlap 1.000 0.728 0.728 1.000 1.000 1.000 1.000 0.999 0.999 0.997 alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 - overlap 0.995 0.997 0.997 1.000 1.000 1.000 + beta 41 43 42 44 45 46 + overlap 0.997 0.994 0.994 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -1623,62 +1617,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.341007430986 0.000000000000 0.000000000000 - 0.000000000000 9.341007430986 0.000000000000 + 9.342272092952 0.000000000000 0.000000000000 + 0.000000000000 9.342272092952 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy= -5.012258 mode=downhill + step= 1.00 grad=-4.8D-05 hess= 2.9D-05 energy= -5.012258 mode=downhill new step= 0.83 predicted energy= -5.012259 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57078898 - 2 he 2.0000 0.00000000 0.00000000 -0.57078898 - + 1 he 2.0000 0.00000000 0.00000000 0.57078808 + 2 he 2.0000 0.00000000 0.00000000 -0.57078808 + Atomic Mass ----------- - + he 4.002600 + - - Effective nuclear repulsion energy (a.u.) 1.8541957590 + Effective nuclear repulsion energy (a.u.) 1.8541986724 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1690,7 +1684,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1701,12 +1695,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1725,21 +1717,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1751,7 +1743,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1766,7 +1758,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1780,75 +1772,76 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 28.3 - Time prior to 1st pass: 28.3 + + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122589608 -6.87D+00 8.71D-06 7.75D-07 29.1 - 4.85D-06 5.10D-07 - d= 0,ls=0.0,diis 2 -5.0122591865 -2.26D-07 1.86D-06 1.61D-08 29.8 - 1.18D-06 8.56D-09 - d= 0,ls=0.0,diis 3 -5.0122591937 -7.20D-09 2.51D-07 2.44D-10 30.4 - 2.33D-07 2.94D-10 - d= 0,ls=0.0,diis 4 -5.0122591939 -1.97D-10 2.89D-08 2.49D-12 31.0 - 2.26D-08 2.70D-12 + d= 0,ls=0.0,diis 1 -5.0122589382 -6.87D+00 9.12D-06 8.50D-07 13.8 + 5.08D-06 5.59D-07 + d= 0,ls=0.0,diis 2 -5.0122591857 -2.48D-07 1.94D-06 1.76D-08 14.3 + 1.24D-06 9.39D-09 + d= 0,ls=0.0,diis 3 -5.0122591936 -7.90D-09 2.63D-07 2.68D-10 14.8 + 2.44D-07 3.22D-10 + d= 0,ls=0.0,diis 4 -5.0122591938 -2.16D-10 3.02D-08 2.73D-12 15.3 + 2.37D-08 2.97D-12 - Total DFT energy = -5.012259193880 - One electron energy = -8.816627516820 - Coulomb energy = 3.602224248925 - Exchange-Corr. energy = -1.652051684982 - Nuclear repulsion energy = 1.854195758997 + Total DFT energy = -5.012259193845 + One electron energy = -8.816631985999 + Coulomb energy = 3.602226157945 + Exchange-Corr. energy = -1.652052038185 + Nuclear repulsion energy = 1.854198672393 - Numeric. integr. density = 3.000000022512 - - Total iterative time = 2.6s + Numeric. integr. density = 3.000000022513 + Total iterative time = 2.0s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1861,41 +1854,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.821 0.821 0.999 0.713 0.713 0.998 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.774 0.774 0.999 0.857 0.857 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.857 0.857 0.999 1.000 1.000 0.799 + beta 11 12 14 13 16 15 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.724 0.724 0.999 1.000 1.000 0.760 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 27 26 28 29 30 - overlap 0.799 1.000 0.724 0.724 1.000 0.719 0.719 1.000 1.000 1.000 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.760 1.000 0.754 0.754 1.000 0.787 0.787 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 41 - overlap 1.000 0.718 0.718 1.000 1.000 1.000 1.000 0.915 0.915 0.997 + beta 31 32 33 34 35 37 36 39 38 41 + overlap 1.000 0.763 0.763 1.000 1.000 1.000 1.000 0.999 0.999 0.723 alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 - overlap 0.997 0.925 0.925 1.000 1.000 1.000 + beta 40 43 42 44 45 46 + overlap 0.723 0.843 0.843 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -1903,12 +1896,10 @@ task dft moments of inertia (a.u.) ------------------ - 9.313673542451 0.000000000000 0.000000000000 - 0.000000000000 9.313673542451 0.000000000000 + 9.313644274392 0.000000000000 0.000000000000 + 0.000000000000 9.313644274392 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1927,21 +1918,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1953,7 +1944,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1968,7 +1959,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1979,12 +1970,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -1998,21 +1989,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.078635 0.000000 0.000000 -0.000010 - 2 he 0.000000 0.000000 -1.078635 0.000000 -0.000000 0.000010 - + 1 he 0.000000 0.000000 1.078633 0.000000 0.000000 -0.000011 + 2 he 0.000000 0.000000 -1.078633 0.000000 0.000000 0.000011 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 1.13 | + | CPU | 0.00 | 0.32 | ---------------------------------------- - | WALL | 0.00 | 1.13 | + | WALL | 0.00 | 0.32 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -5.01225919 -1.9D-05 0.00001 0.00001 0.00443 0.00768 32.5 +@ 2 -5.01225919 -2.0D-05 0.00001 0.00001 0.00457 0.00791 15.8 ok ok @@ -2021,19 +2012,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14158 -0.00001 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2045,7 +2036,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -2056,12 +2047,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -2080,21 +2069,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2106,7 +2095,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2121,7 +2110,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2135,71 +2124,72 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 32.9 - Time prior to 1st pass: 32.9 + + Time after variat. SCF: 16.0 + Time prior to 1st pass: 16.0 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122591941 -6.87D+00 1.79D-07 3.19D-10 33.5 - 9.76D-08 2.07D-10 - d= 0,ls=0.0,diis 2 -5.0122591942 -9.27D-11 3.80D-08 6.61D-12 34.0 - 2.37D-08 3.43D-12 + d= 0,ls=0.0,diis 1 -5.0122591941 -6.87D+00 1.88D-07 3.53D-10 16.5 + 1.03D-07 2.29D-10 + d= 0,ls=0.0,diis 2 -5.0122591942 -1.02D-10 3.99D-08 7.30D-12 17.0 + 2.50D-08 3.79D-12 - Total DFT energy = -5.012259194219 - One electron energy = -8.816543414605 - Coulomb energy = 3.602188295536 - Exchange-Corr. energy = -1.652044918389 - Nuclear repulsion energy = 1.854140843239 + Total DFT energy = -5.012259194218 + One electron energy = -8.816543578646 + Coulomb energy = 3.602188364676 + Exchange-Corr. energy = -1.652044925787 + Nuclear repulsion energy = 1.854140945539 Numeric. integr. density = 3.000000022496 - Total iterative time = 1.1s - + Total iterative time = 1.0s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -2212,41 +2202,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.990 0.990 0.999 0.855 0.855 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.998 0.998 0.999 1.000 1.000 0.971 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 29 30 - overlap 0.999 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + beta 20 22 23 24 25 27 26 28 29 30 + overlap 0.971 1.000 0.950 0.950 1.000 0.978 0.978 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 40 - overlap 1.000 0.718 0.718 1.000 1.000 1.000 1.000 0.999 0.999 1.000 + beta 31 33 32 34 35 37 36 39 38 41 + overlap 1.000 0.994 0.994 1.000 1.000 1.000 1.000 0.985 0.985 1.000 alpha 41 42 43 44 45 46 - beta 41 43 42 44 45 46 + beta 40 42 43 44 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -2254,62 +2244,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.314225253530 0.000000000000 0.000000000000 - 0.000000000000 9.314225253530 0.000000000000 + 9.314224225724 0.000000000000 0.000000000000 + 0.000000000000 9.314224225724 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-6.5D-10 hess= 3.1D-10 energy= -5.012259 mode=accept + step= 1.00 grad=-7.2D-10 hess= 3.4D-10 energy= -5.012259 mode=accept new step= 1.00 predicted energy= -5.012259 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080588 - 2 he 2.0000 0.00000000 0.00000000 -0.57080588 - + 1 he 2.0000 0.00000000 0.00000000 0.57080585 + 2 he 2.0000 0.00000000 0.00000000 -0.57080585 + Atomic Mass ----------- - + he 4.002600 + - - Effective nuclear repulsion energy (a.u.) 1.8541408432 + Effective nuclear repulsion energy (a.u.) 1.8541409455 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2321,7 +2311,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -2332,15 +2322,13 @@ task dft b2u 2 eg 10 eu 10 - + The DFT is already converged - Total DFT energy = -5.012259194219 - - itol2e modified to match energy - convergence criterion. + Total DFT energy = -5.012259194218 + General Information ------------------- SCF calculation type: DFT @@ -2359,21 +2347,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2385,7 +2373,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2400,7 +2388,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2411,12 +2399,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -2432,19 +2420,19 @@ task dft x y z x y z 1 he 0.000000 0.000000 1.078667 0.000000 0.000000 -0.000000 2 he 0.000000 0.000000 -1.078667 0.000000 0.000000 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 1.11 | + | CPU | 0.00 | 0.31 | ---------------------------------------- - | WALL | 0.00 | 1.11 | + | WALL | 0.00 | 0.31 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01225919 -3.4D-10 0.00000 0.00000 0.00002 0.00003 35.6 +@ 3 -5.01225919 -3.7D-10 0.00000 0.00000 0.00002 0.00003 17.5 ok ok ok ok @@ -2453,11 +2441,11 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.00000 - + ---------------------- Optimization converged @@ -2466,7 +2454,7 @@ task dft Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01225919 -3.4D-10 0.00000 0.00000 0.00002 0.00003 35.6 +@ 3 -5.01225919 -3.7D-10 0.00000 0.00000 0.00002 0.00003 17.5 ok ok ok ok @@ -2475,77 +2463,77 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.00000 - - - + + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080588 - 2 he 2.0000 0.00000000 0.00000000 -0.57080588 - + 1 he 2.0000 0.00000000 0.00000000 0.57080585 + 2 he 2.0000 0.00000000 0.00000000 -0.57080585 + Atomic Mass ----------- - + he 4.002600 + - - Effective nuclear repulsion energy (a.u.) 1.8541408432 + Effective nuclear repulsion energy (a.u.) 1.8541409455 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.05839 + - - Task times cpu: 35.5s wall: 35.5s - - + Task times cpu: 17.3s wall: 17.3s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2557,9 +2545,7 @@ task dft int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -2578,21 +2564,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2604,7 +2590,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2619,7 +2605,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2634,24 +2620,25 @@ task dft nmo= 23 nmo_file= 46 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was specified, or linear dependence has changed, + Either an incorrect movecs file was + specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86118342 Renormalizing density from 2.00 to 1 - + Non-variational initial energy ------------------------------ @@ -2660,30 +2647,31 @@ task dft 2-e energy = 0.000000 HOMO = -1.998921 LUMO = -0.495551 - - Time after variat. SCF: 35.8 - Time prior to 1st pass: 35.8 + + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 50 - Stack Space remaining (MW): 26.21 26214084 + Heap Space remaining (MW): 26.15 26152360 + Stack Space remaining (MW): 26.21 26214076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9948984179 -1.99D+00 1.59D-03 2.65D-03 36.0 + d= 0,ls=0.0,diis 1 -1.9948984179 -1.99D+00 1.59D-03 2.65D-03 17.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9953994205 -5.01D-04 2.32D-04 4.61D-05 36.1 + d= 0,ls=0.0,diis 2 -1.9953994205 -5.01D-04 2.32D-04 4.61D-05 18.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9954103545 -1.09D-05 4.53D-06 3.38D-08 36.3 + d= 0,ls=0.0,diis 3 -1.9954103545 -1.09D-05 4.53D-06 3.38D-08 18.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9954103670 -1.25D-08 1.48D-07 1.23D-11 36.4 + d= 0,ls=0.0,diis 4 -1.9954103670 -1.25D-08 1.48D-07 1.23D-11 18.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9954103670 -3.89D-12 2.81D-09 1.01D-14 36.6 + d= 0,ls=0.0,diis 5 -1.9954103670 -3.90D-12 2.81D-09 1.01D-14 18.7 0.00D+00 0.00D+00 @@ -2695,7 +2683,7 @@ task dft Numeric. integr. density = 1.000000000000 - Total iterative time = 0.8s + Total iterative time = 1.1s @@ -2704,37 +2692,37 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 9 9 8 - overlap 1.000 0.961 0.801 0.653 0.780 0.961 0.784 0.730 0.615 0.871 + beta 1 2 4 5 4 6 11 8 7 10 + overlap 0.977 0.984 0.721 0.720 0.677 0.978 0.741 0.907 0.648 0.778 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 13 12 15 20 16 19 20 17 - overlap 0.765 0.860 0.924 0.843 1.000 0.697 0.770 0.724 0.670 0.861 + beta 7 12 13 14 15 16 17 18 19 20 + overlap 0.590 0.988 0.727 0.719 0.996 0.723 0.695 0.793 0.752 0.649 alpha 21 22 23 beta 23 21 22 - overlap 0.874 0.938 0.936 + overlap 0.978 0.741 0.723 -------------------------- Expectation value of S2: -------------------------- = 0.7500 (Exact = 0.7500) + - - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2746,9 +2734,7 @@ task dft int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -2767,21 +2753,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2793,7 +2779,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2808,7 +2794,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2822,45 +2808,46 @@ task dft - Time after variat. SCF: 36.8 - Time prior to 1st pass: 36.8 + Time after variat. SCF: 18.8 + Time prior to 1st pass: 18.8 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 50 - Stack Space remaining (MW): 26.21 26214084 + Heap Space remaining (MW): 26.15 26152360 + Stack Space remaining (MW): 26.21 26214076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7893473813 -2.79D+00 1.05D-02 2.87D-01 37.0 - 1.16D-02 2.70D-01 - d= 0,ls=0.0,diis 2 -2.9007814018 -1.11D-01 7.82D-04 6.06D-03 37.2 - 9.02D-04 6.68D-03 - d= 0,ls=0.0,diis 3 -2.9020556739 -1.27D-03 1.69D-04 4.03D-05 37.4 - 2.67D-04 6.55D-05 - d= 0,ls=0.0,diis 4 -2.9020739405 -1.83D-05 1.05D-05 2.22D-07 37.6 - 1.40D-05 1.10D-07 - d= 0,ls=0.0,diis 5 -2.9020741025 -1.62D-07 3.52D-06 6.99D-09 37.8 - 4.59D-06 1.27D-08 - d= 0,ls=0.0,diis 6 -2.9020741147 -1.22D-08 3.51D-07 3.60D-11 38.0 - 2.79D-07 1.93D-11 - d= 0,ls=0.0,diis 7 -2.9020741148 -3.45D-11 6.72D-09 1.13D-14 38.2 - 3.73D-09 1.32D-14 + d= 0,ls=0.0,diis 1 -2.8591406173 -2.86D+00 8.13D-03 1.67D-01 19.1 + 1.09D-03 4.28D-03 + d= 0,ls=0.0,diis 2 -2.8987073243 -3.96D-02 1.84D-03 2.53D-03 19.4 + 1.40D-03 7.11D-03 + d= 0,ls=0.0,diis 3 -2.9017532697 -3.05D-03 7.05D-04 4.47D-04 19.6 + 4.71D-04 2.03D-04 + d= 0,ls=0.0,diis 4 -2.9020678872 -3.15D-04 9.10D-05 3.03D-06 19.9 + 1.03D-04 5.51D-06 + d= 0,ls=0.0,diis 5 -2.9020740727 -6.19D-06 8.27D-06 3.03D-08 20.2 + 1.04D-05 4.19D-08 + d= 0,ls=0.0,diis 6 -2.9020741145 -4.17D-08 6.39D-07 3.52D-10 20.4 + 1.43D-06 3.77D-10 + d= 0,ls=0.0,diis 7 -2.9020741148 -3.09D-10 6.28D-09 5.06D-14 20.7 + 7.48D-09 4.97D-14 Total DFT energy = -2.902074114773 - One electron energy = -3.875505079040 - Coulomb energy = 2.031123911739 - Exchange-Corr. energy = -1.057692947472 + One electron energy = -3.875504964441 + Coulomb energy = 2.031123690015 + Exchange-Corr. energy = -1.057692840348 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999999975 - Total iterative time = 1.4s + Total iterative time = 1.9s @@ -2869,63 +2856,57 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 11 7 10 8 - overlap 1.000 1.000 0.887 0.738 0.828 1.000 0.673 0.639 0.630 0.622 + beta 1 2 3 5 4 6 9 10 9 8 + overlap 1.000 1.000 0.812 0.904 0.717 1.000 0.725 0.683 0.663 0.723 alpha 11 12 13 14 15 16 17 18 19 20 - beta 9 14 14 12 15 20 16 17 18 19 - overlap 0.737 0.739 0.647 0.696 1.000 0.674 0.870 0.736 0.898 0.740 + beta 11 14 13 12 15 17 16 18 20 19 + overlap 0.588 0.937 0.948 0.958 1.000 0.939 0.951 0.909 0.765 0.808 alpha 21 22 23 - beta 21 22 23 - overlap 0.845 0.899 0.792 + beta 23 22 21 + overlap 0.723 0.799 0.881 -------------------------- Expectation value of S2: -------------------------- = 0.0000 (Exact = 0.0000) + - - Task times cpu: 1.6s wall: 1.6s - - + Task times cpu: 2.0s wall: 2.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 95, address 0x7fde97400f98: - type of elements: double precision - number of elements: 33554432 - address of client space: 0x7fde97401000 - index for client space: 17573687164573 - total number of bytes: 268435568 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 24 57 - current total bytes 268435568 0 - maximum total bytes 269328408 22512552 - maximum total K-bytes 269329 22513 - maximum total M-bytes 270 23 - - + current number of blocks 0 0 + maximum number of blocks 23 62 + current total bytes 0 0 + maximum total bytes 499496 22512584 + maximum total K-bytes 500 22513 + maximum total M-bytes 1 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -2951,27 +2932,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 38.3s wall: 38.3s + Total times cpu: 20.8s wall: 20.8s diff --git a/QA/tests/dft_ncap/dft_ncap.out b/QA/tests/dft_ncap/dft_ncap.out index 1862124d6e..d6044597b1 100644 --- a/QA/tests/dft_ncap/dft_ncap.out +++ b/QA/tests/dft_ncap/dft_ncap.out @@ -1,26 +1,27 @@ - argument 1 = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_ncap/dft_ncap.nw + NWChem w/ OpenMP: maximum threads = 16 - - - Northwest Computational Chemistry Package (NWChem) 7.2.0 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2022 + + Copyright (c) 1994-2025 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 -------------- @@ -36,21 +37,21 @@ Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-pol-tddft//bin/LINUX64/nwchem - date = Wed Jul 12 20:41:09 2023 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 16:09:16 2026 - compiled = Wed_Jul_12_20:34:08_2023 - source = /data/edo/nwchem/nwchem-pol-tddft/ - nwchem branch = 7.2.0 - nwchem revision = a5a7cd1941 - ga revision = 5.8.0 + compiled = Mon_Jan_26_16:08:21_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_ncap/dft_ncap.nw prefix = n2_ncap. data base = ./n2_ncap.db status = startup - nproc = 3 + nproc = 4 time left = -1s @@ -58,51 +59,51 @@ Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 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! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 0.54875700 2 N 7.0000 0.00000000 0.00000000 -0.54875700 - + Atomic Mass ----------- - + N 14.003070 - + Effective nuclear repulsion energy (a.u.) 23.6258354800 @@ -111,27 +112,27 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + XYZ format geometry ------------------- 2 geometry N 0.00000000 0.00000000 0.54875700 N 0.00000000 0.00000000 -0.54875700 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -157,11 +158,11 @@ * aug-cc-pvdz on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -169,39 +170,39 @@ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.91330000E-03 1.000000 - + 2 P 4.70000000E-02 1.000000 - + C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.56333000E-02 1.000000 - + 2 P 1.34700000E-02 1.000000 - + 3 D 5.03333000E-02 1.000000 - + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.63200000E-02 1.000000 - + 2 P 2.28533000E-02 1.000000 - + 3 D 1.10666700E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.04133000E-02 1.000000 - + 2 P 1.87033000E-02 1.000000 - + 3 D 7.66667000E-02 1.000000 - + 4 S 9.04600000E+03 0.000700 4 S 1.35700000E+03 0.005389 4 S 3.09300000E+02 0.027406 @@ -210,7 +211,7 @@ 4 S 1.02100000E+01 0.448540 4 S 3.83800000E+00 0.278238 4 S 7.46600000E-01 0.015440 - + 5 S 9.04600000E+03 -0.000153 5 S 1.35700000E+03 -0.001208 5 S 3.09300000E+02 -0.005992 @@ -219,23 +220,23 @@ 5 S 1.02100000E+01 -0.158078 5 S 3.83800000E+00 -0.121831 5 S 7.46600000E-01 0.549003 - + 6 S 2.24800000E-01 1.000000 - + 7 S 6.12400000E-02 1.000000 - + 8 P 1.35500000E+01 0.039919 8 P 2.91700000E+00 0.217169 8 P 7.97300000E-01 0.510319 - + 9 P 2.18500000E-01 1.000000 - + 10 P 5.61100000E-02 1.000000 - + 11 D 8.17000000E-01 1.000000 - + 12 D 2.30000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -262,7 +263,7 @@ Symmetry analysis of basis -------------------------- - + ag 15 au 3 b1g 3 @@ -271,13 +272,13 @@ b2u 7 b3g 7 b3u 7 - + Caching 1-el integrals itol2e modified to match energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -295,14 +296,14 @@ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- NCAP Method XC Functional NCAP GGA Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -310,11 +311,11 @@ Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - N 0.65 70 14.0 590 + N 0.65 70 15.0 590 Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -329,7 +330,7 @@ dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -338,12 +339,12 @@ XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -108.60548222 - + Non-variational initial energy ------------------------------ @@ -352,73 +353,66 @@ 2-e energy = 61.041606 HOMO = -0.431574 LUMO = 0.011847 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated 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 b3u 7 ag 8 b2g 9 b3g 10 b1u + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u 11 ag 12 b2u 13 b3u 14 b2g 15 b3g 16 ag 17 b1u - - WARNING: movecs_in_org=atomic not equal to movecs_in=./n2_ncap.movecs - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + Local filesystem for scratch_dir Integral file = ./n2_ncap.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 6 Max. records in file = 111274 + Max. records in memory = 5 Max. records in file = 591315 No. of bits per label = 8 No. of bits per value = 64 #quartets = 4.515D+04 #integrals = 5.082D+05 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 4 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./n2_ncap.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 593420 + Max. records in memory = 9 Max. recs in file = 3153429 - !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25683776 + Heap Space remaining (MW): 25.77 25773888 Stack Space remaining (MW): 26.21 26213940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -109.5528304429 -1.33D+02 1.28D-02 2.04D-01 1.0 - - !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.5642812242 -1.15D-02 3.99D-03 5.40D-02 1.2 + d= 0,ls=0.0,diis 1 -109.5528211350 -1.33D+02 1.28D-02 2.04D-01 9.9 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated @@ -426,15 +420,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -109.5704426079 -6.16D-03 1.45D-03 3.92D-03 1.3 + d= 0,ls=0.0,diis 2 -109.5642747186 -1.15D-02 3.99D-03 5.40D-02 10.2 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -109.5704399751 -6.17D-03 1.36D-03 3.92D-03 10.5 + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -109.5709237178 -4.81D-04 1.52D-04 2.40D-06 1.5 + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -109.5709210704 -4.81D-04 1.43D-04 2.44D-06 10.9 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated @@ -442,32 +444,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -109.5709240542 -3.36D-07 4.53D-05 3.79D-08 1.6 + d= 0,ls=0.0,diis 5 -109.5709214272 -3.57D-07 5.37D-05 4.42D-08 11.2 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -109.5709214376 -1.04D-08 2.50D-06 1.33D-09 11.5 + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 6 -109.5709240622 -8.05D-09 1.75D-06 1.08D-09 1.8 + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -109.5709214378 -1.97D-10 3.64D-07 2.36D-12 11.8 - Total DFT energy = -109.570924062248 - One electron energy = -194.430541405634 - Coulomb energy = 74.950742556747 - Exchange-Corr. energy = -13.716960693351 + Total DFT energy = -109.570921437771 + One electron energy = -194.430620761074 + Coulomb energy = 74.950831649436 + Exchange-Corr. energy = -13.716967806122 Nuclear repulsion energy = 23.625835479990 - Numeric. integr. density = 14.000000004844 - - Total iterative time = 1.6s + Numeric. integr. density = 14.000000004435 + Total iterative time = 11.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 3.0 3.0 @@ -478,607 +488,607 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 1.0 1.0 b3g 0.0 0.0 b3u 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.412272D+01 Symmetry=ag - MO Center= -2.9D-33, -2.7D-33, -1.1D-16, r^2= 3.2D-01 + MO Center= -9.8D-38, -2.1D-37, 3.1D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.711705 1 N s 42 0.711705 2 N s - + Vector 2 Occ=2.000000D+00 E=-1.412156D+01 Symmetry=b1u - MO Center= 5.8D-32, 5.9D-32, 5.5D-17, r^2= 3.2D-01 + MO Center= -3.8D-20, -1.1D-19, -3.3D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.714540 1 N s 42 -0.714540 2 N s - 12 -0.108534 1 N s 44 0.108534 2 N s - 13 -0.062229 1 N s 45 0.062229 2 N s - 19 0.055395 1 N pz 51 0.055395 2 N pz - + 12 -0.108537 1 N s 44 0.108537 2 N s + 13 -0.062245 1 N s 45 0.062245 2 N s + 19 0.055397 1 N pz 51 0.055397 2 N pz + Vector 3 Occ=2.000000D+00 E=-1.046484D+00 Symmetry=ag - MO Center= -4.1D-11, -4.2D-11, 1.2D-11, r^2= 4.3D-01 + MO Center= -1.4D-15, -2.3D-15, -1.4D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.328526 1 N s 43 0.328526 2 N s + 11 0.328525 1 N s 43 0.328525 2 N s 16 -0.230505 1 N pz 48 0.230505 2 N pz - 12 0.223872 1 N s 44 0.223872 2 N s - 22 0.059179 1 N pz 54 -0.059179 2 N pz - - Vector 4 Occ=2.000000D+00 E=-4.991399D-01 Symmetry=b1u - MO Center= -5.5D-11, -5.6D-11, 2.2D-10, r^2= 1.3D+00 + 12 0.223876 1 N s 44 0.223876 2 N s + 22 0.059192 1 N pz 54 -0.059192 2 N pz + + Vector 4 Occ=2.000000D+00 E=-4.991396D-01 Symmetry=b1u + MO Center= 4.0D-16, -5.8D-16, -2.6D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.617020 1 N s 44 -0.617020 2 N s - 11 0.325436 1 N s 43 -0.325436 2 N s - 13 0.225121 1 N s 45 -0.225121 2 N s + 12 0.617032 1 N s 44 -0.617032 2 N s + 11 0.325435 1 N s 43 -0.325435 2 N s + 13 0.225148 1 N s 45 -0.225148 2 N s 16 0.202891 1 N pz 48 0.202891 2 N pz - 1 -0.117380 1 N s 33 0.117380 2 N s - - Vector 5 Occ=2.000000D+00 E=-4.275014D-01 Symmetry=b3u - MO Center= 4.1D-11, -2.1D-22, -4.3D-17, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.451544 1 N px 46 0.451544 2 N px - 17 0.225725 1 N px 49 0.225725 2 N px - 26 0.035351 1 N d 1 58 -0.035351 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.275014D-01 Symmetry=b2u - MO Center= -2.2D-22, 4.2D-11, -4.5D-17, r^2= 8.8D-01 + 1 -0.117561 1 N s 33 0.117561 2 N s + + Vector 5 Occ=2.000000D+00 E=-4.275011D-01 Symmetry=b2u + MO Center= 1.1D-29, 2.3D-15, 6.3D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.451544 1 N py 47 0.451544 2 N py - 18 0.225725 1 N py 50 0.225725 2 N py + 18 0.225724 1 N py 50 0.225724 2 N py 24 -0.035351 1 N d -1 56 0.035351 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-3.776707D-01 Symmetry=ag - MO Center= 4.5D-12, 4.1D-12, -2.3D-10, r^2= 1.3D+00 + + Vector 6 Occ=2.000000D+00 E=-4.275011D-01 Symmetry=b3u + MO Center= 1.3D-15, -1.2D-29, 3.1D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.451544 1 N px 46 0.451544 2 N px + 17 0.225724 1 N px 49 0.225724 2 N px + 26 0.035351 1 N d 1 58 -0.035351 2 N d 1 + + Vector 7 Occ=2.000000D+00 E=-3.776704D-01 Symmetry=ag + MO Center= 9.8D-29, 1.8D-28, 2.7D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.453407 1 N pz 48 -0.453407 2 N pz - 12 0.251973 1 N s 44 0.251973 2 N s - 19 0.178634 1 N pz 51 -0.178634 2 N pz - 11 0.105576 1 N s 43 0.105576 2 N s - 13 0.072397 1 N s 45 0.072397 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.002688D-02 Symmetry=b2g - MO Center= 5.7D-11, 3.1D-22, -2.4D-16, r^2= 1.4D+00 + 12 0.251989 1 N s 44 0.251989 2 N s + 19 0.178638 1 N pz 51 -0.178638 2 N pz + 11 0.105575 1 N s 43 0.105575 2 N s + 13 0.072413 1 N s 45 0.072413 2 N s + + Vector 8 Occ=0.000000D+00 E=-7.002635D-02 Symmetry=b2g + MO Center= -4.0D-17, -9.7D-32, 3.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.504130 1 N px 46 -0.504130 2 N px - 17 0.464724 1 N px 49 -0.464724 2 N px - 20 0.108213 1 N px 52 -0.108213 2 N px - 8 -0.048545 1 N d 1 40 -0.048545 2 N d 1 - - Vector 9 Occ=0.000000D+00 E=-7.002688D-02 Symmetry=b3g - MO Center= 3.2D-22, 5.8D-11, -1.4D-16, r^2= 1.4D+00 + 14 0.504133 1 N px 46 -0.504133 2 N px + 17 0.464727 1 N px 49 -0.464727 2 N px + 20 0.108421 1 N px 52 -0.108421 2 N px + 8 -0.048526 1 N d 1 40 -0.048526 2 N d 1 + + Vector 9 Occ=0.000000D+00 E=-7.002635D-02 Symmetry=b3g + MO Center= -5.6D-31, 1.0D-15, -4.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.504130 1 N py 47 -0.504130 2 N py - 18 0.464724 1 N py 50 -0.464724 2 N py - 21 0.108213 1 N py 53 -0.108213 2 N py - 6 0.048545 1 N d -1 38 0.048545 2 N d -1 - - Vector 10 Occ=0.000000D+00 E= 1.961630D-02 Symmetry=b1u - MO Center= 1.7D-21, 1.6D-21, -1.1D-11, r^2= 4.9D+01 + 15 0.504133 1 N py 47 -0.504133 2 N py + 18 0.464727 1 N py 50 -0.464727 2 N py + 21 0.108421 1 N py 53 -0.108421 2 N py + 6 0.048526 1 N d -1 38 0.048526 2 N d -1 + + Vector 10 Occ=0.000000D+00 E= 2.008350D-02 Symmetry=b1u + MO Center= 9.9D-31, -5.4D-30, 3.9D-13, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 75.454566 1 N s 33 -75.454566 2 N s - 13 15.799973 1 N s 45 -15.799973 2 N s - 4 -10.676701 1 N pz 36 -10.676701 2 N pz - 22 -5.281651 1 N pz 54 -5.281651 2 N pz - 7 0.462802 1 N d 0 39 -0.462802 2 N d 0 - - Vector 11 Occ=0.000000D+00 E= 5.156598D-02 Symmetry=ag - MO Center= -6.6D-21, -7.7D-21, 5.7D-13, r^2= 1.1D+01 + 1 75.679000 1 N s 33 -75.679000 2 N s + 13 15.996800 1 N s 45 -15.996800 2 N s + 4 -10.703422 1 N pz 36 -10.703422 2 N pz + 22 -5.339872 1 N pz 54 -5.339872 2 N pz + 7 0.466306 1 N d 0 39 -0.466306 2 N d 0 + + Vector 11 Occ=0.000000D+00 E= 5.156219D-02 Symmetry=ag + MO Center= -6.7D-30, 1.5D-29, -7.4D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.526579 1 N s 33 0.526579 2 N s - 12 -0.241503 1 N s 44 -0.241503 2 N s - 4 -0.219126 1 N pz 36 0.219126 2 N pz - 22 -0.141120 1 N pz 54 0.141120 2 N pz - 11 -0.097210 1 N s 43 -0.097210 2 N s - - Vector 12 Occ=0.000000D+00 E= 7.912756D-02 Symmetry=b3u - MO Center= -7.1D-12, -2.6D-21, 3.4D-17, r^2= 1.6D+01 + 1 0.525440 1 N s 33 0.525440 2 N s + 12 -0.240577 1 N s 44 -0.240577 2 N s + 4 -0.235268 1 N pz 36 0.235268 2 N pz + 22 -0.139544 1 N pz 54 0.139544 2 N pz + 11 -0.097167 1 N s 43 -0.097167 2 N s + + Vector 12 Occ=0.000000D+00 E= 7.897794D-02 Symmetry=b3u + MO Center= -9.2D-19, 1.2D-31, 5.9D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.431087 1 N px 34 0.431087 2 N px - 20 0.108199 1 N px 52 0.108199 2 N px - 14 -0.098685 1 N px 46 -0.098685 2 N px - 17 -0.039731 1 N px 49 -0.039731 2 N px - - Vector 13 Occ=0.000000D+00 E= 7.912756D-02 Symmetry=b2u - MO Center= -2.6D-21, -6.8D-12, -3.1D-17, r^2= 1.6D+01 + 2 0.433301 1 N px 34 0.433301 2 N px + 20 0.105024 1 N px 52 0.105024 2 N px + 14 -0.098285 1 N px 46 -0.098285 2 N px + 17 -0.039219 1 N px 49 -0.039219 2 N px + + Vector 13 Occ=0.000000D+00 E= 7.897794D-02 Symmetry=b2u + MO Center= -6.3D-32, -1.6D-18, -3.6D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.431087 1 N py 35 0.431087 2 N py - 21 0.108199 1 N py 53 0.108199 2 N py - 15 -0.098685 1 N py 47 -0.098685 2 N py - 18 -0.039731 1 N py 50 -0.039731 2 N py - - Vector 14 Occ=0.000000D+00 E= 8.797430D-02 Symmetry=ag - MO Center= 7.6D-21, 7.6D-21, -5.1D-11, r^2= 3.0D+01 + 3 0.433301 1 N py 35 0.433301 2 N py + 21 0.105024 1 N py 53 0.105024 2 N py + 15 -0.098285 1 N py 47 -0.098285 2 N py + 18 -0.039219 1 N py 50 -0.039219 2 N py + + Vector 14 Occ=0.000000D+00 E= 8.937387D-02 Symmetry=ag + MO Center= -1.1D-30, 2.4D-31, 4.7D-14, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.948126 1 N pz 36 -2.948126 2 N pz - 22 -0.522545 1 N pz 54 0.522545 2 N pz - 1 0.360156 1 N s 33 0.360156 2 N s - 12 -0.207791 1 N s 44 -0.207791 2 N s - 13 0.178606 1 N s 45 0.178606 2 N s - - Vector 15 Occ=0.000000D+00 E= 9.487478D-02 Symmetry=b1u - MO Center= 5.8D-21, 5.7D-21, 4.5D-11, r^2= 1.2D+01 + 4 2.926599 1 N pz 36 -2.926599 2 N pz + 22 -0.455003 1 N pz 54 0.455003 2 N pz + 1 0.345768 1 N s 33 0.345768 2 N s + 13 0.200482 1 N s 45 0.200482 2 N s + 12 -0.198214 1 N s 44 -0.198214 2 N s + + Vector 15 Occ=0.000000D+00 E= 9.479824D-02 Symmetry=b1u + MO Center= -2.2D-16, -7.0D-17, -7.0D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 23.618791 1 N s 33 -23.618791 2 N s - 4 -3.141063 1 N pz 36 -3.141063 2 N pz - 12 -0.686147 1 N s 44 0.686147 2 N s - 19 0.282523 1 N pz 51 0.282523 2 N pz - 11 -0.092982 1 N s 43 0.092982 2 N s - - Vector 16 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b2g - MO Center= -1.9D-13, -4.9D-22, 7.3D-16, r^2= 3.0D+01 + 1 23.407891 1 N s 33 -23.407891 2 N s + 4 -3.117296 1 N pz 36 -3.117296 2 N pz + 12 -0.708041 1 N s 44 0.708041 2 N s + 19 0.298389 1 N pz 51 0.298389 2 N pz + 13 -0.192555 1 N s 45 0.192555 2 N s + + Vector 16 Occ=0.000000D+00 E= 1.237092D-01 Symmetry=b3g + MO Center= -2.5D-32, 6.5D-17, -2.2D-15, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.312424 1 N px 34 -4.312424 2 N px - 20 -2.372718 1 N px 52 2.372718 2 N px - 8 -0.565724 1 N d 1 40 -0.565724 2 N d 1 - 14 -0.068545 1 N px 46 0.068545 2 N px - 17 -0.065601 1 N px 49 0.065601 2 N px - - Vector 17 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b3g - MO Center= -5.0D-22, -2.0D-13, 3.1D-16, r^2= 3.0D+01 + 3 4.362937 1 N py 35 -4.362937 2 N py + 21 -2.517973 1 N py 53 2.517973 2 N py + 6 0.597274 1 N d -1 38 0.597274 2 N d -1 + 29 -0.069527 1 N d -1 61 -0.069527 2 N d -1 + 15 -0.066879 1 N py 47 0.066879 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.237092D-01 Symmetry=b2g + MO Center= 2.6D-16, -6.2D-33, 2.1D-16, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.312424 1 N py 35 -4.312424 2 N py - 21 -2.372718 1 N py 53 2.372718 2 N py - 6 0.565724 1 N d -1 38 0.565724 2 N d -1 - 15 -0.068545 1 N py 47 0.068545 2 N py - 18 -0.065601 1 N py 50 0.065601 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.620963D-01 Symmetry=ag - MO Center= 1.8D-11, 3.3D-11, -2.5D-09, r^2= 1.8D+01 + 2 4.362937 1 N px 34 -4.362937 2 N px + 20 -2.517973 1 N px 52 2.517973 2 N px + 8 -0.597274 1 N d 1 40 -0.597274 2 N d 1 + 31 0.069527 1 N d 1 63 0.069527 2 N d 1 + 14 -0.066879 1 N px 46 0.066879 2 N px + + Vector 18 Occ=0.000000D+00 E= 1.619408D-01 Symmetry=ag + MO Center= -2.7D-29, -7.4D-30, 8.3D-14, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.129178 1 N pz 54 -3.129178 2 N pz - 13 1.919387 1 N s 45 1.919387 2 N s - 1 -1.243439 1 N s 33 -1.243439 2 N s - 7 -0.746262 1 N d 0 39 -0.746262 2 N d 0 - 4 -0.208178 1 N pz 36 0.208178 2 N pz - - Vector 19 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b3u - MO Center= -2.8D-11, -1.1D-21, 3.9D-16, r^2= 1.7D+01 + 22 3.121185 1 N pz 54 -3.121185 2 N pz + 13 1.933200 1 N s 45 1.933200 2 N s + 1 -1.254980 1 N s 33 -1.254980 2 N s + 7 -0.757390 1 N d 0 39 -0.757390 2 N d 0 + 4 -0.207568 1 N pz 36 0.207568 2 N pz + + Vector 19 Occ=0.000000D+00 E= 1.705735D-01 Symmetry=b3u + MO Center= -5.0D-18, 4.4D-31, -9.7D-16, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.851120 1 N px 52 0.851120 2 N px - 2 -0.617923 1 N px 34 -0.617923 2 N px - 8 -0.187027 1 N d 1 40 0.187027 2 N d 1 - 14 -0.152654 1 N px 46 -0.152654 2 N px - 17 -0.126356 1 N px 49 -0.126356 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b2u - MO Center= -1.1D-21, -4.3D-11, -1.2D-15, r^2= 1.7D+01 + 20 0.852047 1 N px 52 0.852047 2 N px + 2 -0.616686 1 N px 34 -0.616686 2 N px + 8 -0.189225 1 N d 1 40 0.189225 2 N d 1 + 14 -0.152743 1 N px 46 -0.152743 2 N px + 17 -0.126575 1 N px 49 -0.126575 2 N px + + Vector 20 Occ=0.000000D+00 E= 1.705735D-01 Symmetry=b2u + MO Center= 7.5D-32, -8.2D-18, -1.9D-16, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.851120 1 N py 53 0.851120 2 N py - 3 -0.617923 1 N py 35 -0.617923 2 N py - 6 0.187027 1 N d -1 38 -0.187027 2 N d -1 - 15 -0.152654 1 N py 47 -0.152654 2 N py - 18 -0.126356 1 N py 50 -0.126356 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.800789D-01 Symmetry=ag - MO Center= -4.0D-12, -3.9D-12, 7.6D-10, r^2= 1.1D+01 + 21 0.852047 1 N py 53 0.852047 2 N py + 3 -0.616686 1 N py 35 -0.616686 2 N py + 6 0.189225 1 N d -1 38 -0.189225 2 N d -1 + 15 -0.152743 1 N py 47 -0.152743 2 N py + 18 -0.126575 1 N py 50 -0.126575 2 N py + + Vector 21 Occ=0.000000D+00 E= 1.804271D-01 Symmetry=ag + MO Center= -2.6D-17, -7.9D-17, 1.4D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.682004 1 N pz 36 -1.682004 2 N pz - 22 -1.099052 1 N pz 54 1.099052 2 N pz - 13 0.606027 1 N s 45 0.606027 2 N s - 12 -0.381421 1 N s 44 -0.381421 2 N s - 1 -0.216769 1 N s 33 -0.216769 2 N s - - Vector 22 Occ=0.000000D+00 E= 1.902583D-01 Symmetry=b1g - MO Center= 4.1D-11, 3.9D-11, -8.8D-10, r^2= 6.3D+00 + 4 1.713116 1 N pz 36 -1.713116 2 N pz + 22 -1.172131 1 N pz 54 1.172131 2 N pz + 13 0.561966 1 N s 45 0.561966 2 N s + 12 -0.383356 1 N s 44 -0.383356 2 N s + 7 -0.190980 1 N d 0 39 -0.190980 2 N d 0 + + Vector 22 Occ=0.000000D+00 E= 1.902645D-01 Symmetry=b1g + MO Center= -1.2D-15, -1.8D-15, 7.3D-15, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.503902 1 N d -2 37 0.503902 2 N d -2 + 5 0.503896 1 N d -2 37 0.503896 2 N d -2 23 0.031907 1 N d -2 55 0.031907 2 N d -2 - - Vector 23 Occ=0.000000D+00 E= 1.902592D-01 Symmetry=ag - MO Center= 2.5D-11, 2.2D-11, 1.3D-09, r^2= 6.3D+00 + + Vector 23 Occ=0.000000D+00 E= 1.902651D-01 Symmetry=ag + MO Center= -1.0D-15, -1.3D-15, -1.3D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.503901 1 N d 2 41 0.503901 2 N d 2 - 27 0.031907 1 N d 2 59 0.031907 2 N d 2 - - Vector 24 Occ=0.000000D+00 E= 1.972747D-01 Symmetry=b3g - MO Center= 5.5D-18, -1.5D-12, 5.3D-15, r^2= 1.8D+01 + 9 0.503896 1 N d 2 41 0.503896 2 N d 2 + 27 0.031906 1 N d 2 59 0.031906 2 N d 2 + + Vector 24 Occ=0.000000D+00 E= 1.964801D-01 Symmetry=b2g + MO Center= -7.3D-17, -6.5D-28, -2.9D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 7.929322 1 N py 53 -7.929322 2 N py - 3 -3.461970 1 N py 35 3.461970 2 N py - 6 -1.443323 1 N d -1 38 -1.443323 2 N d -1 - 18 -0.230490 1 N py 50 0.230490 2 N py - 29 0.203585 1 N d -1 61 0.203585 2 N d -1 - - Vector 25 Occ=0.000000D+00 E= 1.972747D-01 Symmetry=b2g - MO Center= -1.4D-12, 5.7D-18, -1.8D-15, r^2= 1.8D+01 + 20 7.923018 1 N px 52 -7.923018 2 N px + 2 -3.411371 1 N px 34 3.411371 2 N px + 8 1.443145 1 N d 1 40 1.443145 2 N d 1 + 17 -0.231045 1 N px 49 0.231045 2 N px + 31 -0.203688 1 N d 1 63 -0.203688 2 N d 1 + + Vector 25 Occ=0.000000D+00 E= 1.964801D-01 Symmetry=b3g + MO Center= 8.3D-28, -3.7D-17, 6.1D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 7.929322 1 N px 52 -7.929322 2 N px - 2 -3.461970 1 N px 34 3.461970 2 N px - 8 1.443323 1 N d 1 40 1.443323 2 N d 1 - 17 -0.230490 1 N px 49 0.230490 2 N px - 31 -0.203585 1 N d 1 63 -0.203585 2 N d 1 - - Vector 26 Occ=0.000000D+00 E= 2.418529D-01 Symmetry=b1u - MO Center= -3.7D-20, -3.0D-20, 3.1D-09, r^2= 2.0D+01 + 21 7.923018 1 N py 53 -7.923018 2 N py + 3 -3.411371 1 N py 35 3.411371 2 N py + 6 -1.443145 1 N d -1 38 -1.443145 2 N d -1 + 18 -0.231045 1 N py 50 0.231045 2 N py + 29 0.203688 1 N d -1 61 0.203688 2 N d -1 + + Vector 26 Occ=0.000000D+00 E= 2.429887D-01 Symmetry=b1u + MO Center= -1.8D-29, -1.0D-28, 5.0D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 60.529442 1 N s 33 -60.529442 2 N s - 13 23.100417 1 N s 45 -23.100417 2 N s - 22 -7.959496 1 N pz 54 -7.959496 2 N pz - 4 -7.428765 1 N pz 36 -7.428765 2 N pz - 12 1.840657 1 N s 44 -1.840657 2 N s - - Vector 27 Occ=0.000000D+00 E= 2.991483D-01 Symmetry=b1u - MO Center= -2.2D-13, -4.1D-13, -1.4D-09, r^2= 9.7D+00 + 1 60.118954 1 N s 33 -60.118954 2 N s + 13 22.729643 1 N s 45 -22.729643 2 N s + 22 -7.852392 1 N pz 54 -7.852392 2 N pz + 4 -7.376949 1 N pz 36 -7.376949 2 N pz + 12 1.830392 1 N s 44 -1.830392 2 N s + + Vector 27 Occ=0.000000D+00 E= 2.987694D-01 Symmetry=b1u + MO Center= -2.8D-15, -5.4D-15, -1.9D-12, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 16.383508 1 N s 33 -16.383508 2 N s - 13 -6.429290 1 N s 45 6.429290 2 N s - 4 -2.220617 1 N pz 36 -2.220617 2 N pz - 12 -2.120147 1 N s 44 2.120147 2 N s - 19 1.781487 1 N pz 51 1.781487 2 N pz - - Vector 28 Occ=0.000000D+00 E= 3.003619D-01 Symmetry=au - MO Center= 2.6D-13, 2.9D-13, 8.9D-10, r^2= 8.6D+00 + 1 15.952962 1 N s 33 -15.952962 2 N s + 13 -6.935681 1 N s 45 6.935681 2 N s + 4 -2.170183 1 N pz 36 -2.170183 2 N pz + 12 -2.151103 1 N s 44 2.151103 2 N s + 19 1.804843 1 N pz 51 1.804843 2 N pz + + Vector 28 Occ=0.000000D+00 E= 3.003956D-01 Symmetry=au + MO Center= -4.5D-16, -4.5D-16, -1.0D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.870564 1 N d -2 37 -1.870564 2 N d -2 - 28 -0.073478 1 N d -2 60 0.073478 2 N d -2 - - Vector 29 Occ=0.000000D+00 E= 3.003672D-01 Symmetry=b1u - MO Center= 1.4D-11, 1.7D-11, -1.2D-09, r^2= 8.6D+00 + 5 1.870519 1 N d -2 37 -1.870519 2 N d -2 + 28 -0.073422 1 N d -2 60 0.073422 2 N d -2 + + Vector 29 Occ=0.000000D+00 E= 3.004006D-01 Symmetry=b1u + MO Center= 1.2D-16, 1.0D-16, 1.4D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.870557 1 N d 2 41 -1.870557 2 N d 2 - 32 -0.073469 1 N d 2 64 0.073469 2 N d 2 - - Vector 30 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b2u - MO Center= -3.3D-11, -7.2D-12, 2.4D-15, r^2= 8.1D+00 + 9 1.870512 1 N d 2 41 -1.870512 2 N d 2 + 32 -0.073413 1 N d 2 64 0.073413 2 N d 2 + + Vector 30 Occ=0.000000D+00 E= 3.038733D-01 Symmetry=b2u + MO Center= 8.5D-16, 1.5D-15, -7.9D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.338944 1 N d -1 38 -1.338944 2 N d -1 - 21 0.194996 1 N py 53 0.194996 2 N py - 18 0.188603 1 N py 50 0.188603 2 N py - 3 -0.086911 1 N py 35 -0.086911 2 N py - 15 0.071093 1 N py 47 0.071093 2 N py - - Vector 31 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b3u - MO Center= -9.9D-12, -3.1D-11, 9.3D-16, r^2= 8.1D+00 + 6 1.338750 1 N d -1 38 -1.338750 2 N d -1 + 21 0.193910 1 N py 53 0.193910 2 N py + 18 0.188609 1 N py 50 0.188609 2 N py + 3 -0.085757 1 N py 35 -0.085757 2 N py + 15 0.071320 1 N py 47 0.071320 2 N py + + Vector 31 Occ=0.000000D+00 E= 3.038733D-01 Symmetry=b3u + MO Center= 8.8D-16, 1.4D-15, 7.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.338944 1 N d 1 40 -1.338944 2 N d 1 - 20 -0.194996 1 N px 52 -0.194996 2 N px - 17 -0.188603 1 N px 49 -0.188603 2 N px - 2 0.086911 1 N px 34 0.086911 2 N px - 14 -0.071093 1 N px 46 -0.071093 2 N px - - Vector 32 Occ=0.000000D+00 E= 4.004662D-01 Symmetry=b1u - MO Center= -2.5D-12, -2.8D-12, 1.6D-07, r^2= 1.6D+01 + 8 1.338750 1 N d 1 40 -1.338750 2 N d 1 + 20 -0.193910 1 N px 52 -0.193910 2 N px + 17 -0.188609 1 N px 49 -0.188609 2 N px + 2 0.085757 1 N px 34 0.085757 2 N px + 14 -0.071320 1 N px 46 -0.071320 2 N px + + Vector 32 Occ=0.000000D+00 E= 3.996770D-01 Symmetry=b1u + MO Center= -2.3D-15, -5.5D-15, -1.2D-11, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 77.046678 1 N s 45 -77.046678 2 N s - 1 69.533699 1 N s 33 -69.533699 2 N s - 22 -21.977257 1 N pz 54 -21.977257 2 N pz - 4 -8.267320 1 N pz 36 -8.267320 2 N pz - 7 2.186440 1 N d 0 39 -2.186440 2 N d 0 - - Vector 33 Occ=0.000000D+00 E= 4.015449D-01 Symmetry=ag - MO Center= -6.8D-20, -4.0D-20, -1.6D-07, r^2= 1.1D+01 + 13 77.335815 1 N s 45 -77.335815 2 N s + 1 69.940911 1 N s 33 -69.940911 2 N s + 22 -22.062003 1 N pz 54 -22.062003 2 N pz + 4 -8.315898 1 N pz 36 -8.315898 2 N pz + 7 2.199714 1 N d 0 39 -2.199714 2 N d 0 + + Vector 33 Occ=0.000000D+00 E= 4.009076D-01 Symmetry=ag + MO Center= 1.4D-17, 2.3D-17, 1.2D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 6.078532 1 N pz 54 -6.078535 2 N pz - 7 -2.209862 1 N d 0 39 -2.209862 2 N d 0 - 12 1.822102 1 N s 44 1.822101 2 N s - 13 0.920122 1 N s 45 0.920115 2 N s - 1 -0.856558 1 N s 33 -0.856565 2 N s - - Vector 34 Occ=0.000000D+00 E= 4.096335D-01 Symmetry=b2g - MO Center= -2.2D-12, -1.4D-13, 1.6D-14, r^2= 1.0D+01 + 22 6.075945 1 N pz 54 -6.075945 2 N pz + 7 -2.209402 1 N d 0 39 -2.209402 2 N d 0 + 12 1.823158 1 N s 44 1.823158 2 N s + 13 0.915892 1 N s 45 0.915892 2 N s + 1 -0.854915 1 N s 33 -0.854915 2 N s + + Vector 34 Occ=0.000000D+00 E= 4.097758D-01 Symmetry=b2g + MO Center= 1.4D-15, 2.1D-16, 1.6D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 11.582706 1 N px 52 -11.582706 2 N px - 8 3.324483 1 N d 1 40 3.324483 2 N d 1 - 2 -1.903528 1 N px 34 1.903528 2 N px - 17 0.396887 1 N px 49 -0.396887 2 N px - 14 0.240961 1 N px 46 -0.240961 2 N px - - Vector 35 Occ=0.000000D+00 E= 4.096335D-01 Symmetry=b3g - MO Center= -1.1D-13, -5.4D-12, -7.9D-15, r^2= 1.0D+01 + 20 11.557171 1 N px 52 -11.557171 2 N px + 8 3.319065 1 N d 1 40 3.319065 2 N d 1 + 2 -1.881763 1 N px 34 1.881763 2 N px + 17 0.397323 1 N px 49 -0.397323 2 N px + 14 0.241180 1 N px 46 -0.241180 2 N px + + Vector 35 Occ=0.000000D+00 E= 4.097758D-01 Symmetry=b3g + MO Center= 3.0D-16, 1.1D-14, 2.5D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 11.582706 1 N py 53 -11.582706 2 N py - 6 -3.324483 1 N d -1 38 -3.324483 2 N d -1 - 3 -1.903528 1 N py 35 1.903528 2 N py - 18 0.396887 1 N py 50 -0.396887 2 N py - 15 0.240961 1 N py 47 -0.240961 2 N py - - Vector 36 Occ=0.000000D+00 E= 5.687729D-01 Symmetry=b1g - MO Center= 1.9D-11, 1.8D-11, -2.6D-10, r^2= 3.8D+00 + 21 11.557171 1 N py 53 -11.557171 2 N py + 6 -3.319065 1 N d -1 38 -3.319065 2 N d -1 + 3 -1.881763 1 N py 35 1.881763 2 N py + 18 0.397323 1 N py 50 -0.397323 2 N py + 15 0.241180 1 N py 47 -0.241180 2 N py + + Vector 36 Occ=0.000000D+00 E= 5.687777D-01 Symmetry=b1g + MO Center= 5.1D-15, 5.2D-15, -4.1D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.689421 1 N d -2 60 0.689421 2 N d -2 - 5 -0.435412 1 N d -2 37 -0.435412 2 N d -2 - 23 0.034854 1 N d -2 55 0.034854 2 N d -2 - - Vector 37 Occ=0.000000D+00 E= 5.687735D-01 Symmetry=ag - MO Center= 1.5D-12, 4.8D-13, -7.2D-11, r^2= 3.8D+00 + 28 0.689420 1 N d -2 60 0.689420 2 N d -2 + 5 -0.435419 1 N d -2 37 -0.435419 2 N d -2 + 23 0.034855 1 N d -2 55 0.034855 2 N d -2 + + Vector 37 Occ=0.000000D+00 E= 5.687781D-01 Symmetry=ag + MO Center= 3.6D-15, 2.3D-15, -5.0D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.689421 1 N d 2 64 0.689421 2 N d 2 - 9 -0.435413 1 N d 2 41 -0.435413 2 N d 2 - 27 0.034854 1 N d 2 59 0.034854 2 N d 2 - - Vector 38 Occ=0.000000D+00 E= 5.851312D-01 Symmetry=ag - MO Center= -7.6D-13, -7.6D-13, -1.0D-09, r^2= 5.9D+00 + 32 0.689420 1 N d 2 64 0.689420 2 N d 2 + 9 -0.435420 1 N d 2 41 -0.435420 2 N d 2 + 27 0.034855 1 N d 2 59 0.034855 2 N d 2 + + Vector 38 Occ=0.000000D+00 E= 5.851966D-01 Symmetry=ag + MO Center= -1.4D-15, -2.9D-15, -5.9D-12, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.965658 1 N d 0 62 0.965658 2 N d 0 - 4 0.948377 1 N pz 36 -0.948377 2 N pz - 13 0.881599 1 N s 45 0.881599 2 N s - 12 -0.838883 1 N s 44 -0.838883 2 N s - 7 -0.542064 1 N d 0 39 -0.542064 2 N d 0 - - Vector 39 Occ=0.000000D+00 E= 6.036276D-01 Symmetry=b1u - MO Center= -1.7D-13, -1.7D-13, 7.7D-10, r^2= 4.7D+00 + 30 0.965851 1 N d 0 62 0.965851 2 N d 0 + 4 0.952283 1 N pz 36 -0.952283 2 N pz + 13 0.879869 1 N s 45 0.879869 2 N s + 12 -0.840567 1 N s 44 -0.840567 2 N s + 7 -0.539834 1 N d 0 39 -0.539834 2 N d 0 + + Vector 39 Occ=0.000000D+00 E= 6.033625D-01 Symmetry=b1u + MO Center= -1.9D-27, 3.8D-27, 5.8D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 43.293653 1 N s 45 -43.293653 2 N s - 1 34.573236 1 N s 33 -34.573236 2 N s - 22 -11.986084 1 N pz 54 -11.986084 2 N pz - 4 -4.152827 1 N pz 36 -4.152827 2 N pz - 7 1.904179 1 N d 0 39 -1.904179 2 N d 0 - - Vector 40 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b2u - MO Center= -2.1D-11, -6.0D-12, -1.2D-15, r^2= 4.9D+00 + 13 43.209801 1 N s 45 -43.209801 2 N s + 1 34.453093 1 N s 33 -34.453093 2 N s + 22 -11.958971 1 N pz 54 -11.958971 2 N pz + 4 -4.138149 1 N pz 36 -4.138149 2 N pz + 7 1.901769 1 N d 0 39 -1.901769 2 N d 0 + + Vector 40 Occ=0.000000D+00 E= 6.768471D-01 Symmetry=b3u + MO Center= -5.8D-15, -6.1D-15, -1.3D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.754346 1 N d -1 61 -0.754346 2 N d -1 - 18 0.720521 1 N py 50 0.720521 2 N py - 21 -0.553261 1 N py 53 -0.553261 2 N py - 6 -0.477904 1 N d -1 38 0.477904 2 N d -1 - 15 -0.245858 1 N py 47 -0.245858 2 N py - - Vector 41 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b3u - MO Center= -5.7D-12, -2.2D-11, 9.5D-16, r^2= 4.9D+00 + 31 -0.754324 1 N d 1 63 0.754324 2 N d 1 + 17 0.720547 1 N px 49 0.720547 2 N px + 20 -0.552866 1 N px 52 -0.552866 2 N px + 8 0.477524 1 N d 1 40 -0.477524 2 N d 1 + 14 -0.245926 1 N px 46 -0.245926 2 N px + + Vector 41 Occ=0.000000D+00 E= 6.768471D-01 Symmetry=b2u + MO Center= -6.0D-15, -5.6D-15, -1.1D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.754346 1 N d 1 63 0.754346 2 N d 1 - 17 0.720521 1 N px 49 0.720521 2 N px - 20 -0.553261 1 N px 52 -0.553261 2 N px - 8 0.477904 1 N d 1 40 -0.477904 2 N d 1 - 14 -0.245858 1 N px 46 -0.245858 2 N px - - Vector 42 Occ=0.000000D+00 E= 8.100103D-01 Symmetry=au - MO Center= -1.9D-11, -2.0D-11, 2.4D-10, r^2= 3.8D+00 + 29 0.754324 1 N d -1 61 -0.754324 2 N d -1 + 18 0.720547 1 N py 50 0.720547 2 N py + 21 -0.552866 1 N py 53 -0.552866 2 N py + 6 -0.477524 1 N d -1 38 0.477524 2 N d -1 + 15 -0.245926 1 N py 47 -0.245926 2 N py + + Vector 42 Occ=0.000000D+00 E= 8.100225D-01 Symmetry=au + MO Center= 3.1D-15, 3.3D-15, 3.6D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.341119 1 N d -2 60 -1.341119 2 N d -2 - 5 -1.099246 1 N d -2 37 1.099246 2 N d -2 - - Vector 43 Occ=0.000000D+00 E= 8.100121D-01 Symmetry=b1u - MO Center= -2.0D-11, -2.2D-11, -5.9D-11, r^2= 3.8D+00 + 5 -1.099318 1 N d -2 37 1.099318 2 N d -2 + + Vector 43 Occ=0.000000D+00 E= 8.100242D-01 Symmetry=b1u + MO Center= 1.7D-15, 4.2D-16, 5.0D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.341119 1 N d 2 64 -1.341119 2 N d 2 - 9 -1.099257 1 N d 2 41 1.099257 2 N d 2 - - Vector 44 Occ=0.000000D+00 E= 8.310900D-01 Symmetry=b1u - MO Center= -1.4D-20, -1.0D-20, 4.3D-11, r^2= 6.0D+00 + 9 -1.099328 1 N d 2 41 1.099328 2 N d 2 + + Vector 44 Occ=0.000000D+00 E= 8.303710D-01 Symmetry=b1u + MO Center= -3.6D-28, -7.1D-28, -6.8D-13, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 45.181883 1 N s 45 -45.181883 2 N s - 12 17.071452 1 N s 44 -17.071452 2 N s - 22 -11.158305 1 N pz 54 -11.158305 2 N pz - 19 -11.062352 1 N pz 51 -11.062352 2 N pz - 1 10.678701 1 N s 33 -10.678701 2 N s - - Vector 45 Occ=0.000000D+00 E= 9.103825D-01 Symmetry=b3u - MO Center= 4.0D-12, -4.6D-12, -1.6D-16, r^2= 2.7D+00 + 13 45.020349 1 N s 45 -45.020349 2 N s + 12 17.078010 1 N s 44 -17.078010 2 N s + 19 -11.065350 1 N pz 22 -11.111410 1 N pz + 51 -11.065350 2 N pz 54 -11.111410 2 N pz + 1 10.531583 1 N s 33 -10.531583 2 N s + + Vector 45 Occ=0.000000D+00 E= 9.103817D-01 Symmetry=b3u + MO Center= 3.8D-15, 1.4D-15, -3.1D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.651871 1 N px 46 0.651871 2 N px - 17 -0.632322 1 N px 49 -0.632322 2 N px - 8 0.616632 1 N d 1 40 -0.616632 2 N d 1 - 31 -0.531951 1 N d 1 63 0.531951 2 N d 1 - 20 0.230898 1 N px 52 0.230898 2 N px - - Vector 46 Occ=0.000000D+00 E= 9.103825D-01 Symmetry=b2u - MO Center= -5.8D-12, 5.4D-12, -1.7D-16, r^2= 2.7D+00 + 14 0.651862 1 N px 46 0.651862 2 N px + 17 -0.632286 1 N px 49 -0.632286 2 N px + 8 0.616682 1 N d 1 40 -0.616682 2 N d 1 + 31 -0.531987 1 N d 1 63 0.531987 2 N d 1 + 20 0.230845 1 N px 52 0.230845 2 N px + + Vector 46 Occ=0.000000D+00 E= 9.103817D-01 Symmetry=b2u + MO Center= 1.2D-15, 6.0D-15, -1.4D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.651871 1 N py 47 -0.651871 2 N py - 18 0.632322 1 N py 50 0.632322 2 N py - 6 0.616632 1 N d -1 38 -0.616632 2 N d -1 - 29 -0.531951 1 N d -1 61 0.531951 2 N d -1 - 21 -0.230898 1 N py 53 -0.230898 2 N py - - Vector 47 Occ=0.000000D+00 E= 1.004188D+00 Symmetry=b2g - MO Center= -1.7D-11, -7.6D-12, -4.2D-15, r^2= 5.2D+00 + 15 -0.651862 1 N py 47 -0.651862 2 N py + 18 0.632286 1 N py 50 0.632286 2 N py + 6 0.616682 1 N d -1 38 -0.616682 2 N d -1 + 29 -0.531987 1 N d -1 61 0.531987 2 N d -1 + 21 -0.230845 1 N py 53 -0.230845 2 N py + + Vector 47 Occ=0.000000D+00 E= 1.004285D+00 Symmetry=b2g + MO Center= 1.2D-15, -1.1D-15, 1.4D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 7.905927 1 N px 52 -7.905927 2 N px - 31 -2.860464 1 N d 1 63 -2.860464 2 N d 1 - 8 2.672146 1 N d 1 17 -2.666593 1 N px - 40 2.672146 2 N d 1 49 2.666593 2 N px - 2 -1.097559 1 N px 34 1.097559 2 N px - - Vector 48 Occ=0.000000D+00 E= 1.004188D+00 Symmetry=b3g - MO Center= -7.9D-12, -1.6D-11, -4.8D-15, r^2= 5.2D+00 + 20 7.903926 1 N px 52 -7.903926 2 N px + 31 -2.861069 1 N d 1 63 -2.861069 2 N d 1 + 8 2.671818 1 N d 1 17 -2.667990 1 N px + 40 2.671818 2 N d 1 49 2.667990 2 N px + 2 -1.094137 1 N px 34 1.094137 2 N px + + Vector 48 Occ=0.000000D+00 E= 1.004285D+00 Symmetry=b3g + MO Center= -1.4D-15, -3.4D-16, 4.2D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 7.905927 1 N py 53 -7.905927 2 N py - 29 2.860464 1 N d -1 61 2.860464 2 N d -1 - 6 -2.672146 1 N d -1 18 -2.666593 1 N py - 38 -2.672146 2 N d -1 50 2.666593 2 N py - 3 -1.097559 1 N py 35 1.097559 2 N py - - Vector 49 Occ=0.000000D+00 E= 1.130476D+00 Symmetry=b2g - MO Center= 2.6D-11, 2.7D-11, 1.3D-15, r^2= 2.7D+00 + 21 7.903926 1 N py 53 -7.903926 2 N py + 29 2.861069 1 N d -1 61 2.861069 2 N d -1 + 6 -2.671818 1 N d -1 18 -2.667990 1 N py + 38 -2.671818 2 N d -1 50 2.667990 2 N py + 3 -1.094137 1 N py 35 1.094137 2 N py + + Vector 49 Occ=0.000000D+00 E= 1.130492D+00 Symmetry=b2g + MO Center= 3.9D-16, -1.9D-15, 1.2D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.723490 1 N px 49 -4.723490 2 N px - 20 2.330567 1 N px 52 -2.330567 2 N px - 31 2.162145 1 N d 1 63 2.162145 2 N d 1 - 8 0.797113 1 N d 1 40 0.797113 2 N d 1 - 14 -0.615377 1 N px 46 0.615377 2 N px - - Vector 50 Occ=0.000000D+00 E= 1.130476D+00 Symmetry=b3g - MO Center= 2.6D-11, 2.7D-11, -9.4D-16, r^2= 2.7D+00 + 17 4.722673 1 N px 49 -4.722673 2 N px + 20 2.333245 1 N px 52 -2.333245 2 N px + 31 2.161245 1 N d 1 63 2.161245 2 N d 1 + 8 0.798067 1 N d 1 40 0.798067 2 N d 1 + 14 -0.615471 1 N px 46 0.615471 2 N px + + Vector 50 Occ=0.000000D+00 E= 1.130492D+00 Symmetry=b3g + MO Center= -1.6D-15, -4.1D-16, 5.1D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 4.723490 1 N py 50 -4.723490 2 N py - 21 2.330567 1 N py 53 -2.330567 2 N py - 29 -2.162145 1 N d -1 61 -2.162145 2 N d -1 - 6 -0.797113 1 N d -1 38 -0.797113 2 N d -1 - 15 -0.615377 1 N py 47 0.615377 2 N py - - Vector 51 Occ=0.000000D+00 E= 1.162751D+00 Symmetry=b1u - MO Center= -3.6D-14, -3.7D-14, -1.8D-10, r^2= 4.2D+00 + 18 4.722673 1 N py 50 -4.722673 2 N py + 21 2.333245 1 N py 53 -2.333245 2 N py + 29 -2.161245 1 N d -1 61 -2.161245 2 N d -1 + 6 -0.798067 1 N d -1 38 -0.798067 2 N d -1 + 15 -0.615471 1 N py 47 0.615471 2 N py + + Vector 51 Occ=0.000000D+00 E= 1.162368D+00 Symmetry=b1u + MO Center= 4.4D-18, -8.0D-18, 7.4D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 47.610651 1 N s 45 -47.610651 2 N s - 1 28.125467 1 N s 33 -28.125467 2 N s - 22 -12.581441 1 N pz 54 -12.581441 2 N pz - 4 -3.322620 1 N pz 36 -3.322620 2 N pz - 19 -2.501371 1 N pz 51 -2.501371 2 N pz - - Vector 52 Occ=0.000000D+00 E= 1.169880D+00 Symmetry=ag - MO Center= -4.1D-23, -3.9D-23, 1.8D-10, r^2= 3.9D+00 + 13 47.454397 1 N s 45 -47.454397 2 N s + 1 28.032496 1 N s 33 -28.032496 2 N s + 22 -12.539409 1 N pz 54 -12.539409 2 N pz + 4 -3.311824 1 N pz 36 -3.311824 2 N pz + 19 -2.486609 1 N pz 51 -2.486609 2 N pz + + Vector 52 Occ=0.000000D+00 E= 1.169793D+00 Symmetry=ag + MO Center= 1.2D-30, -1.3D-30, -2.0D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.428322 1 N pz 54 -3.428322 2 N pz - 12 2.970142 1 N s 44 2.970142 2 N s - 19 2.112895 1 N pz 51 -2.112895 2 N pz - 7 -1.248235 1 N d 0 39 -1.248235 2 N d 0 - 30 -1.128097 1 N d 0 62 -1.128097 2 N d 0 - - Vector 53 Occ=0.000000D+00 E= 1.759554D+00 Symmetry=ag - MO Center= 1.0D-14, 1.1D-14, 1.8D-11, r^2= 2.9D+00 + 22 3.426468 1 N pz 54 -3.426468 2 N pz + 12 2.969907 1 N s 44 2.969907 2 N s + 19 2.112685 1 N pz 51 -2.112685 2 N pz + 7 -1.247537 1 N d 0 39 -1.247537 2 N d 0 + 30 -1.127962 1 N d 0 62 -1.127962 2 N d 0 + + Vector 53 Occ=0.000000D+00 E= 1.759475D+00 Symmetry=ag + MO Center= 1.8D-16, 2.5D-16, 2.3D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.104893 1 N pz 54 -2.104893 2 N pz - 11 -1.612243 1 N s 43 -1.612243 2 N s - 30 1.338677 1 N d 0 62 1.338677 2 N d 0 - 12 1.306531 1 N s 44 1.306531 2 N s - 7 -1.057960 1 N d 0 39 -1.057960 2 N d 0 - - Vector 54 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b2u - MO Center= -6.2D-14, 2.1D-12, 2.4D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.734956 1 N d -1 56 -0.734956 2 N d -1 - 29 -0.690280 1 N d -1 61 0.690280 2 N d -1 - 6 0.373070 1 N d -1 38 -0.373070 2 N d -1 - 18 -0.190692 1 N py 50 -0.190692 2 N py - 21 0.155085 1 N py 53 0.155085 2 N py - - Vector 55 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b3u - MO Center= 2.0D-12, -6.1D-14, 3.1D-16, r^2= 1.7D+00 + 22 2.102911 1 N pz 54 -2.102911 2 N pz + 11 -1.612231 1 N s 43 -1.612231 2 N s + 30 1.338845 1 N d 0 62 1.338845 2 N d 0 + 12 1.305816 1 N s 44 1.305816 2 N s + 7 -1.057272 1 N d 0 39 -1.057272 2 N d 0 + + Vector 54 Occ=0.000000D+00 E= 1.931804D+00 Symmetry=b3u + MO Center= -1.7D-16, 9.6D-18, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.734956 1 N d 1 58 -0.734956 2 N d 1 - 31 -0.690280 1 N d 1 63 0.690280 2 N d 1 - 8 0.373070 1 N d 1 40 -0.373070 2 N d 1 - 17 0.190692 1 N px 49 0.190692 2 N px - 20 -0.155085 1 N px 52 -0.155085 2 N px - - Vector 56 Occ=0.000000D+00 E= 2.019503D+00 Symmetry=b1g - MO Center= -8.0D-23, -8.1D-23, 8.4D-11, r^2= 1.6D+00 + 31 -0.690260 1 N d 1 63 0.690260 2 N d 1 + 8 0.373028 1 N d 1 40 -0.373028 2 N d 1 + 17 0.190668 1 N px 49 0.190668 2 N px + 20 -0.155026 1 N px 52 -0.155026 2 N px + + Vector 55 Occ=0.000000D+00 E= 1.931804D+00 Symmetry=b2u + MO Center= 7.8D-18, -1.9D-16, -1.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.734956 1 N d -1 56 -0.734956 2 N d -1 + 29 -0.690260 1 N d -1 61 0.690260 2 N d -1 + 6 0.373028 1 N d -1 38 -0.373028 2 N d -1 + 18 -0.190668 1 N py 50 -0.190668 2 N py + 21 0.155026 1 N py 53 0.155026 2 N py + + Vector 56 Occ=0.000000D+00 E= 2.019504D+00 Symmetry=b1g + MO Center= -2.7D-31, -2.0D-30, -7.0D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.814929 1 N d -2 55 0.814929 2 N d -2 - 28 -0.547865 1 N d -2 60 -0.547865 2 N d -2 - 5 0.199184 1 N d -2 37 0.199184 2 N d -2 - - Vector 57 Occ=0.000000D+00 E= 2.019503D+00 Symmetry=ag - MO Center= -3.3D-22, -1.3D-22, 1.4D-10, r^2= 1.6D+00 + 28 -0.547866 1 N d -2 60 -0.547866 2 N d -2 + 5 0.199185 1 N d -2 37 0.199185 2 N d -2 + + Vector 57 Occ=0.000000D+00 E= 2.019504D+00 Symmetry=ag + MO Center= 1.0D-30, 6.2D-31, -7.0D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.814929 1 N d 2 59 0.814929 2 N d 2 - 32 -0.547865 1 N d 2 64 -0.547865 2 N d 2 - 9 0.199184 1 N d 2 41 0.199184 2 N d 2 - - Vector 58 Occ=0.000000D+00 E= 2.338961D+00 Symmetry=au - MO Center= 4.1D-12, 4.1D-12, -7.7D-11, r^2= 1.5D+00 + 32 -0.547866 1 N d 2 64 -0.547866 2 N d 2 + 9 0.199185 1 N d 2 41 0.199185 2 N d 2 + + Vector 58 Occ=0.000000D+00 E= 2.338964D+00 Symmetry=au + MO Center= 3.6D-17, 4.9D-17, 6.9D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.915776 1 N d -2 55 -0.915776 2 N d -2 - 28 -0.836185 1 N d -2 60 0.836185 2 N d -2 - 5 0.476877 1 N d -2 37 -0.476877 2 N d -2 - - Vector 59 Occ=0.000000D+00 E= 2.338961D+00 Symmetry=b1u - MO Center= 2.3D-12, 2.3D-12, -1.3D-10, r^2= 1.5D+00 + 28 -0.836190 1 N d -2 60 0.836190 2 N d -2 + 5 0.476888 1 N d -2 37 -0.476888 2 N d -2 + + Vector 59 Occ=0.000000D+00 E= 2.338964D+00 Symmetry=b1u + MO Center= 1.2D-17, 5.1D-18, 6.9D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.915776 1 N d 2 59 -0.915776 2 N d 2 - 32 -0.836186 1 N d 2 64 0.836186 2 N d 2 - 9 0.476878 1 N d 2 41 -0.476878 2 N d 2 - - Vector 60 Occ=0.000000D+00 E= 2.537762D+00 Symmetry=ag - MO Center= -1.5D-19, -1.5D-19, -1.9D-09, r^2= 1.3D+00 + 32 -0.836190 1 N d 2 64 0.836190 2 N d 2 + 9 0.476890 1 N d 2 41 -0.476890 2 N d 2 + + Vector 60 Occ=0.000000D+00 E= 2.537767D+00 Symmetry=ag + MO Center= -1.2D-28, 8.4D-29, 1.2D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.046117 1 N s 43 1.046117 2 N s - 19 0.808600 1 N pz 25 -0.810877 1 N d 0 - 51 -0.808601 2 N pz 57 -0.810877 2 N d 0 - 12 -0.602216 1 N s 44 -0.602216 2 N s - 10 0.550177 1 N s 42 0.550177 2 N s - - Vector 61 Occ=0.000000D+00 E= 2.765759D+00 Symmetry=b1u - MO Center= 1.3D-19, 1.3D-19, 1.1D-09, r^2= 3.2D+00 + 11 1.046084 1 N s 43 1.046084 2 N s + 19 0.808597 1 N pz 25 -0.810882 1 N d 0 + 51 -0.808597 2 N pz 57 -0.810882 2 N d 0 + 12 -0.602189 1 N s 44 -0.602189 2 N s + 10 0.550161 1 N s 42 0.550161 2 N s + + Vector 61 Occ=0.000000D+00 E= 2.765478D+00 Symmetry=b1u + MO Center= 2.6D-14, -7.4D-15, -5.7D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 32.613539 1 N s 44 -32.613539 2 N s - 13 30.738994 1 N s 45 -30.738994 2 N s - 19 -17.679955 1 N pz 51 -17.679955 2 N pz - 22 -7.313507 1 N pz 54 -7.313507 2 N pz - 1 5.214953 1 N s 33 -5.214953 2 N s - - Vector 62 Occ=0.000000D+00 E= 2.823658D+00 Symmetry=b2g - MO Center= 1.3D-13, -3.4D-12, -9.6D-16, r^2= 1.7D+00 + 12 32.614457 1 N s 44 -32.614457 2 N s + 13 30.711692 1 N s 45 -30.711692 2 N s + 19 -17.679769 1 N pz 51 -17.679769 2 N pz + 22 -7.305928 1 N pz 54 -7.305928 2 N pz + 1 5.196672 1 N s 33 -5.196672 2 N s + + Vector 62 Occ=0.000000D+00 E= 2.823670D+00 Symmetry=b2g + MO Center= -2.6D-14, -4.5D-17, -2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 3.112544 1 N px 52 -3.112544 2 N px - 31 -1.373678 1 N d 1 63 -1.373678 2 N d 1 - 26 1.203775 1 N d 1 58 1.203775 2 N d 1 - 8 1.074272 1 N d 1 17 -1.078608 1 N px - 40 1.074272 2 N d 1 49 1.078608 2 N px - - Vector 63 Occ=0.000000D+00 E= 2.823658D+00 Symmetry=b3g - MO Center= -3.4D-12, 1.8D-13, -1.6D-15, r^2= 1.7D+00 + 20 3.112466 1 N px 52 -3.112466 2 N px + 31 -1.373703 1 N d 1 63 -1.373703 2 N d 1 + 26 1.203776 1 N d 1 58 1.203776 2 N d 1 + 8 1.074294 1 N d 1 17 -1.078607 1 N px + 40 1.074294 2 N d 1 49 1.078607 2 N px + + Vector 63 Occ=0.000000D+00 E= 2.823670D+00 Symmetry=b3g + MO Center= -4.6D-17, 7.4D-15, -2.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 3.112544 1 N py 53 -3.112544 2 N py - 29 1.373678 1 N d -1 61 1.373678 2 N d -1 - 24 -1.203775 1 N d -1 56 -1.203775 2 N d -1 - 6 -1.074272 1 N d -1 18 -1.078608 1 N py - 38 -1.074272 2 N d -1 50 1.078608 2 N py - - Vector 64 Occ=0.000000D+00 E= 3.000383D+00 Symmetry=b1u - MO Center= -3.6D-28, -7.7D-28, 8.1D-10, r^2= 1.8D+00 + 21 3.112466 1 N py 53 -3.112466 2 N py + 29 1.373703 1 N d -1 61 1.373703 2 N d -1 + 24 -1.203776 1 N d -1 56 -1.203776 2 N d -1 + 6 -1.074294 1 N d -1 18 -1.078607 1 N py + 38 -1.074294 2 N d -1 50 1.078607 2 N py + + Vector 64 Occ=0.000000D+00 E= 3.000280D+00 Symmetry=b1u + MO Center= 1.4D-30, 2.3D-30, 4.4D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 25.294430 1 N s 45 -25.294430 2 N s - 1 13.205625 1 N s 33 -13.205625 2 N s - 12 8.585339 1 N s 44 -8.585339 2 N s - 22 -6.523157 1 N pz 54 -6.523157 2 N pz - 19 -5.170882 1 N pz 51 -5.170882 2 N pz - + 13 25.247955 1 N s 45 -25.247955 2 N s + 1 13.185716 1 N s 33 -13.185716 2 N s + 12 8.560302 1 N s 44 -8.560302 2 N s + 22 -6.511253 1 N pz 54 -6.511253 2 N pz + 19 -5.156745 1 N pz 51 -5.156745 2 N pz + center of mass -------------- @@ -1089,32 +1099,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30.116955926815 0.000000000000 0.000000000000 0.000000000000 30.116955926815 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + + 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 -7.631629 -3.815814 -3.815814 0.000000 - 2 1 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 -7.631631 -3.815815 -3.815815 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 -7.631629 -3.815814 -3.815814 0.000000 + 2 0 2 0 -7.631631 -3.815815 -3.815815 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.791168 -11.923172 -11.923172 15.055177 + 2 0 0 2 -8.791172 -11.923174 -11.923174 15.055177 + + +------------------------------------------------------------ +EAF file 0: "./n2_ncap.aoints.0" size=524288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 1 6 0 0 0 + data(b): 5.24e+05 3.15e+06 0.00e+00 0.00e+00 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ - Parallel integral file used 13 records with 0 large values + Parallel integral file used 12 records with 0 large values NWChem TDDFT Module ------------------- - - + + General Information ------------------- No. of orbitals : 128 @@ -1129,14 +1151,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-08 - + XC Information -------------- NCAP Method XC Functional NCAP GGA Exchange Functional 1.00 Perdew 1981 Correlation Functional 1.00 local Perdew 1986 Correlation Functional 1.00 non-local - + TDDFT Information ----------------- Calculation type : TDDFT @@ -1152,35 +1174,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 - + Memory Information ------------------ - Available GA space size is 157282304 doubles + Available GA space size is 209711104 doubles Available MA space size is 52426516 doubles Length of a trial vector is 399 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 11691874 doubles Estimated peak MA usage is 159000 doubles - + 15 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 7 8 b2g -0.378 -0.070 8.371 2 1 7 9 b3g -0.378 -0.070 8.371 - 3 1 6 8 au -0.428 -0.070 9.727 - 4 1 5 8 b1u -0.428 -0.070 9.727 - 5 1 6 9 b1u -0.428 -0.070 9.727 - 6 1 5 9 au -0.428 -0.070 9.727 - 7 1 7 10 b1u -0.378 0.020 10.811 + 3 1 6 8 b1u -0.428 -0.070 9.727 + 4 1 5 8 au -0.428 -0.070 9.727 + 5 1 6 9 au -0.428 -0.070 9.727 + 6 1 5 9 b1u -0.428 -0.070 9.727 + 7 1 7 10 b1u -0.378 0.020 10.823 8 1 4 8 b3u -0.499 -0.070 11.677 9 1 4 9 b2u -0.499 -0.070 11.677 10 1 7 11 ag -0.378 0.052 11.680 - 11 1 6 10 b3g -0.428 0.020 12.167 - 12 1 5 10 b2g -0.428 0.020 12.167 - 13 1 7 12 b3u -0.378 0.079 12.430 - 14 1 7 13 b2u -0.378 0.079 12.430 - 15 1 7 14 ag -0.378 0.088 12.671 + 11 1 6 10 b2g -0.428 0.020 12.179 + 12 1 5 10 b3g -0.428 0.020 12.179 + 13 1 7 12 b3u -0.378 0.079 12.426 + 14 1 7 13 b2u -0.378 0.079 12.426 + 15 1 7 14 ag -0.378 0.089 12.709 -------------------------------------------------------- Entering Davidson iterations @@ -1188,259 +1210,390 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.69E+00 0.10+100 4.1 - 2 29 1 0.73E-01 0.19E+00 4.4 - 3 57 1 0.58E-01 0.32E-01 7.7 - 4 85 1 0.13E-01 0.33E-02 7.6 - 5 113 1 0.52E-02 0.75E-04 7.7 - 6 141 5 0.17E-02 0.12E-04 7.6 - 7 161 9 0.53E-03 0.67E-06 5.6 - 8 173 14 0.17E-03 0.37E-07 3.5 - 9 175 15 0.79E-04 0.35E-08 1.1 + 1 15 1 0.69E+00 0.10+100 4.4 + 2 29 1 0.74E-01 0.19E+00 4.2 + 3 57 1 0.65E-01 0.29E-01 8.0 + 4 85 1 0.14E-01 0.43E-02 8.1 + 5 113 1 0.73E-02 0.94E-04 8.1 + 6 141 5 0.21E-02 0.23E-04 8.0 + 7 161 14 0.64E-03 0.14E-05 5.8 + 8 163 14 0.22E-03 0.53E-07 0.9 + 9 165 15 0.10E-03 0.62E-08 0.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state ag -109.570924062248 a.u. - + + Ground state ag -109.570921437771 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.336040910 a.u. 9.1441 eV + Root 1 singlet b3g 0.336044666 a.u. 9.1442 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.14106 - Transition Moments YY -0.00000 YZ 1.46530 ZZ -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -1.47201 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000004379 - Magnetic Dipole 0.0000070971 - Total Oscillator Strength 0.0000075350 - - Occ. 7 ag --- Virt. 8 b2g 0.09563 X - Occ. 7 ag --- Virt. 9 b3g -0.99340 X + Magnetic Dipole 0.0000070976 + Total Oscillator Strength 0.0000075355 + + sigma_e = 1.2681 Angstrom + sigma_h = 1.1403 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.7174 Angstrom + d_CD1 = 0.1279 Angstrom + d_CD2 = -1.2042 Angstrom + d_CD3 = 1.7174 Angstrom + Pearson C.C. = -0.0142 + + Occ. 7 ag --- Virt. 9 b3g 0.99800 X ---------------------------------------------------------------------------- - Root 2 singlet b2g 0.336040911 a.u. 9.1441 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -1.46530 - Transition Moments YY 0.00000 YZ -0.14106 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000004379 - Magnetic Dipole 0.0000070971 - Total Oscillator Strength 0.0000075350 - - Occ. 7 ag --- Virt. 8 b2g 0.99340 X - Occ. 7 ag --- Virt. 9 b3g 0.09563 X - ---------------------------------------------------------------------------- - Root 3 singlet au 0.357474542 a.u. 9.7274 eV + Root 2 singlet b2g 0.336044667 a.u. 9.1442 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.47200 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000004379 + Magnetic Dipole 0.0000070976 + Total Oscillator Strength 0.0000075354 + + sigma_e = 1.2681 Angstrom + sigma_h = 1.1403 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.7174 Angstrom + d_CD1 = 0.1279 Angstrom + d_CD2 = -1.2042 Angstrom + d_CD3 = 1.7174 Angstrom + Pearson C.C. = -0.0142 + + Occ. 7 ag --- Virt. 8 b2g -0.99800 X + ---------------------------------------------------------------------------- + Root 3 singlet au 0.357474793 a.u. 9.7274 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - - Occ. 5 b3u --- Virt. 9 b3g 0.70711 X - Occ. 6 b2u --- Virt. 8 b2g -0.70711 X + + sigma_e = 1.1904 Angstrom + sigma_h = 0.9406 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.5172 Angstrom + d_CD1 = 0.2498 Angstrom + d_CD2 = -1.0655 Angstrom + d_CD3 = 1.5172 Angstrom + Pearson C.C. = -0.0000 + + Occ. 5 b2u --- Virt. 8 b2g -0.70711 X + Occ. 6 b3u --- Virt. 9 b3g 0.70711 X ---------------------------------------------------------------------------- - Root 4 singlet au 0.370678978 a.u. 10.0867 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000000 - - Occ. 5 b3u --- Virt. 9 b3g 0.70696 X - Occ. 6 b2u --- Virt. 8 b2g 0.70696 X - ---------------------------------------------------------------------------- - Root 5 singlet b1u 0.370679282 a.u. 10.0867 eV + Root 4 singlet au 0.370677576 a.u. 10.0867 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - - Occ. 5 b3u --- Virt. 8 b2g -0.70696 X - Occ. 6 b2u --- Virt. 9 b3g 0.70696 X + + sigma_e = 1.2344 Angstrom + sigma_h = 0.9408 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.5538 Angstrom + d_CD1 = 0.2936 Angstrom + d_CD2 = -1.0876 Angstrom + d_CD3 = 1.5538 Angstrom + Pearson C.C. = -0.0024 + + Occ. 5 b2u --- Virt. 8 b2g -0.70696 X + Occ. 6 b3u --- Virt. 9 b3g -0.70696 X ---------------------------------------------------------------------------- - Root 6 singlet b1u 0.389528168 a.u. 10.5996 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.13408 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0046685066 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0046685066 - - Occ. 7 ag --- Virt. 10 b1u -0.99675 X - Occ. 7 ag --- Virt. 15 b1u 0.06507 X - ---------------------------------------------------------------------------- - Root 7 singlet ag 0.425447172 a.u. 11.5770 eV + Root 5 singlet b1u 0.370677716 a.u. 10.0867 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.76357 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.76357 YZ 0.00000 ZZ -1.09621 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000151 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000151 - - Occ. 7 ag --- Virt. 11 ag 0.92829 X - Occ. 7 ag --- Virt. 14 ag 0.34956 X - Occ. 7 ag --- Virt. 18 ag -0.09955 X - ---------------------------------------------------------------------------- - Root 8 singlet ag 0.439585610 a.u. 11.9617 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.50176 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.50176 YZ 0.00000 ZZ 0.75933 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000002398 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000002398 - - Occ. 7 ag --- Virt. 11 ag 0.34938 X - Occ. 7 ag --- Virt. 14 ag -0.93491 X - ---------------------------------------------------------------------------- - Root 9 singlet b3u 0.441429116 a.u. 12.0119 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.41623 Y 0.05671 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0519301945 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0519301945 - - Occ. 5 b3u --- Virt. 11 ag 0.18479 X - Occ. 7 ag --- Virt. 12 b3u 0.97136 X - Occ. 7 ag --- Virt. 13 b2u -0.13234 X - ---------------------------------------------------------------------------- - Root 10 singlet b2u 0.441429116 a.u. 12.0119 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.05671 Y -0.41623 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0519301946 + Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0519301946 - - Occ. 6 b2u --- Virt. 11 ag 0.18479 X - Occ. 7 ag --- Virt. 12 b3u 0.13234 X - Occ. 7 ag --- Virt. 13 b2u 0.97136 X + Total Oscillator Strength 0.0000000000 + + sigma_e = 1.2344 Angstrom + sigma_h = 0.9408 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.5538 Angstrom + d_CD1 = 0.2936 Angstrom + d_CD2 = -1.0876 Angstrom + d_CD3 = 1.5538 Angstrom + Pearson C.C. = -0.0024 + + Occ. 5 b2u --- Virt. 9 b3g 0.70696 X + Occ. 6 b3u --- Virt. 8 b2g -0.70696 X ---------------------------------------------------------------------------- - Root 11 singlet b3g 0.444294121 a.u. 12.0899 eV + Root 6 singlet b1u 0.389898926 a.u. 10.6097 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00635 - Transition Moments YY 0.00000 YZ -0.07031 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000023 - Magnetic Dipole 0.0000000015 - Total Oscillator Strength 0.0000000038 - - Occ. 5 b3u --- Virt. 10 b1u 0.08951 X - Occ. 6 b2u --- Virt. 10 b1u -0.99083 X - Occ. 7 ag --- Virt. 17 b3g 0.09647 X + Transition Moments X -0.00000 Y -0.00000 Z -0.13277 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0045821854 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0045821854 + + sigma_e = 6.8798 Angstrom + sigma_h = 1.1612 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.9860 Angstrom + d_CD1 = 5.7186 Angstrom + d_CD2 = -4.0205 Angstrom + d_CD3 = 6.9860 Angstrom + Pearson C.C. = -0.0078 + + Occ. 7 ag --- Virt. 10 b1u -0.99666 X + Occ. 7 ag --- Virt. 15 b1u 0.05834 X ---------------------------------------------------------------------------- - Root 12 singlet b2g 0.444294121 a.u. 12.0899 eV + Root 7 singlet ag 0.426298633 a.u. 11.6002 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.07031 - Transition Moments YY -0.00000 YZ -0.00635 ZZ 0.00000 + Transition Moments XX 0.82833 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.82833 YZ 0.00000 ZZ 0.98715 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000023 - Magnetic Dipole 0.0000000015 - Total Oscillator Strength 0.0000000038 - - Occ. 5 b3u --- Virt. 10 b1u -0.99083 X - Occ. 6 b2u --- Virt. 10 b1u -0.08951 X - Occ. 7 ag --- Virt. 16 b2g 0.09647 X - ---------------------------------------------------------------------------- - Root 13 singlet b1u 0.454313975 a.u. 12.3625 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.84727 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.2174270468 - Electric Quadrupole 0.0000000000 + Electric Quadrupole 0.0000000035 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2174270468 - - Occ. 4 b1u --- Virt. 11 ag 0.06956 X - Occ. 5 b3u --- Virt. 8 b2g 0.10392 X - Occ. 5 b3u --- Virt. 16 b2g 0.07573 X - Occ. 6 b2u --- Virt. 9 b3g 0.10392 X - Occ. 6 b2u --- Virt. 17 b3g 0.07573 X - Occ. 7 ag --- Virt. 10 b1u 0.06939 X - Occ. 7 ag --- Virt. 15 b1u 0.97506 X + Total Oscillator Strength 0.0000000035 + + sigma_e = 3.8545 Angstrom + sigma_h = 1.1584 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.0285 Angstrom + d_CD1 = 2.6961 Angstrom + d_CD2 = -2.5064 Angstrom + d_CD3 = 4.0285 Angstrom + Pearson C.C. = -0.0034 + + Occ. 7 ag --- Virt. 11 ag -0.96513 X + Occ. 7 ag --- Virt. 14 ag -0.22118 X + Occ. 7 ag --- Virt. 18 ag 0.11241 X ---------------------------------------------------------------------------- - Root 14 singlet b3u 0.471647190 a.u. 12.8342 eV + Root 8 singlet b2u 0.440430959 a.u. 11.9847 eV ---------------------------------------------------------------------------- - Transition Moments X -0.35223 Y -0.27471 Z -0.00000 + Transition Moments X 0.09658 Y 0.40410 Z -0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0627378012 + Dipole Oscillator Strength 0.0506852550 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0627378012 - - Occ. 4 b1u --- Virt. 8 b2g 0.05568 X - Occ. 5 b3u --- Virt. 11 ag 0.77068 X - Occ. 6 b2u --- Virt. 11 ag 0.60107 X - Occ. 7 ag --- Virt. 12 b3u -0.14621 X - Occ. 7 ag --- Virt. 13 b2u -0.11403 X + Total Oscillator Strength 0.0506852550 + + sigma_e = 4.1646 Angstrom + sigma_h = 1.1529 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.2596 Angstrom + d_CD1 = 3.0117 Angstrom + d_CD2 = -2.6588 Angstrom + d_CD3 = 4.2596 Angstrom + Pearson C.C. = 0.0551 + + Occ. 5 b2u --- Virt. 11 ag -0.19241 X + Occ. 7 ag --- Virt. 12 b3u -0.22723 X + Occ. 7 ag --- Virt. 13 b2u -0.95068 X + Occ. 7 ag --- Virt. 20 b2u 0.05144 X ---------------------------------------------------------------------------- - Root 15 singlet b2u 0.471647190 a.u. 12.8342 eV + Root 9 singlet b3u 0.440430959 a.u. 11.9847 eV ---------------------------------------------------------------------------- - Transition Moments X -0.27471 Y 0.35223 Z 0.00000 + Transition Moments X -0.40410 Y 0.09658 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0506852550 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0506852550 + + sigma_e = 4.1646 Angstrom + sigma_h = 1.1529 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.2596 Angstrom + d_CD1 = 3.0117 Angstrom + d_CD2 = -2.6588 Angstrom + d_CD3 = 4.2596 Angstrom + Pearson C.C. = 0.0551 + + Occ. 6 b3u --- Virt. 11 ag 0.19241 X + Occ. 7 ag --- Virt. 12 b3u 0.95068 X + Occ. 7 ag --- Virt. 13 b2u -0.22723 X + Occ. 7 ag --- Virt. 19 b3u -0.05144 X + ---------------------------------------------------------------------------- + Root 10 singlet ag 0.443242411 a.u. 12.0612 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.39084 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.39084 YZ -0.00000 ZZ -0.93370 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000002712 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000002712 + + sigma_e = 5.3433 Angstrom + sigma_h = 1.1605 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 5.5267 Angstrom + d_CD1 = 4.1828 Angstrom + d_CD2 = -3.2519 Angstrom + d_CD3 = 5.5267 Angstrom + Pearson C.C. = -0.0521 + + Occ. 7 ag --- Virt. 11 ag -0.22323 X + Occ. 7 ag --- Virt. 14 ag 0.97292 X + ---------------------------------------------------------------------------- + Root 11 singlet b3g 0.444661280 a.u. 12.0999 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0627378015 + Transition Moments YY -0.00000 YZ 0.07660 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000027 + Magnetic Dipole 0.0000000016 + Total Oscillator Strength 0.0000000044 + + sigma_e = 6.9255 Angstrom + sigma_h = 0.9445 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.9753 Angstrom + d_CD1 = 5.9810 Angstrom + d_CD2 = -3.9350 Angstrom + d_CD3 = 6.9753 Angstrom + Pearson C.C. = 0.0153 + + Occ. 5 b2u --- Virt. 10 b1u 0.99277 X + Occ. 7 ag --- Virt. 16 b3g -0.11479 X + ---------------------------------------------------------------------------- + Root 12 singlet b2g 0.444661280 a.u. 12.0999 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.07660 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000027 + Magnetic Dipole 0.0000000016 + Total Oscillator Strength 0.0000000044 + + sigma_e = 6.9255 Angstrom + sigma_h = 0.9445 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.9753 Angstrom + d_CD1 = 5.9810 Angstrom + d_CD2 = -3.9350 Angstrom + d_CD3 = 6.9753 Angstrom + Pearson C.C. = 0.0153 + + Occ. 6 b3u --- Virt. 10 b1u -0.99277 X + Occ. 7 ag --- Virt. 17 b2g 0.11479 X + ---------------------------------------------------------------------------- + Root 13 singlet b1u 0.455706625 a.u. 12.4004 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.86324 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.2263876223 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0627378015 - - Occ. 4 b1u --- Virt. 9 b3g -0.05568 X - Occ. 5 b3u --- Virt. 11 ag 0.60107 X - Occ. 6 b2u --- Virt. 11 ag -0.77068 X - Occ. 7 ag --- Virt. 12 b3u -0.11403 X - Occ. 7 ag --- Virt. 13 b2u 0.14621 X - + Total Oscillator Strength 0.2263876223 + + sigma_e = 3.7002 Angstrom + sigma_h = 1.1535 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 3.7642 Angstrom + d_CD1 = 2.5467 Angstrom + d_CD2 = -2.4268 Angstrom + d_CD3 = 3.7642 Angstrom + Pearson C.C. = 0.0999 + + Occ. 4 b1u --- Virt. 11 ag 0.07276 X + Occ. 5 b2u --- Virt. 9 b3g 0.10788 X + Occ. 5 b2u --- Virt. 16 b3g 0.08279 X + Occ. 6 b3u --- Virt. 8 b2g 0.10788 X + Occ. 6 b3u --- Virt. 17 b2g 0.08279 X + Occ. 7 ag --- Virt. 10 b1u 0.06411 X + Occ. 7 ag --- Virt. 15 b1u 0.97378 X + ---------------------------------------------------------------------------- + Root 14 singlet b3u 0.471528290 a.u. 12.8309 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.43761 Y -0.00025 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0601989883 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0601989883 + + sigma_e = 3.4576 Angstrom + sigma_h = 0.9508 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 3.6329 Angstrom + d_CD1 = 2.5068 Angstrom + d_CD2 = -2.2042 Angstrom + d_CD3 = 3.6329 Angstrom + Pearson C.C. = -0.0515 + + Occ. 4 b1u --- Virt. 8 b2g -0.07036 X + Occ. 6 b3u --- Virt. 11 ag -0.97517 X + Occ. 6 b3u --- Virt. 18 ag 0.05166 X + Occ. 7 ag --- Virt. 12 b3u 0.19734 X + ---------------------------------------------------------------------------- + Root 15 singlet b2u 0.471528290 a.u. 12.8309 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00025 Y 0.43761 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0601989883 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0601989883 + + sigma_e = 3.4576 Angstrom + sigma_h = 0.9508 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 3.6329 Angstrom + d_CD1 = 2.5068 Angstrom + d_CD2 = -2.2042 Angstrom + d_CD3 = 3.6329 Angstrom + Pearson C.C. = -0.0515 + + Occ. 4 b1u --- Virt. 9 b3g -0.07036 X + Occ. 5 b2u --- Virt. 11 ag -0.97517 X + Occ. 5 b2u --- Virt. 18 ag 0.05166 X + Occ. 7 ag --- Virt. 13 b2u 0.19734 X + Target root = 1 Target symmetry = none - Ground state energy = -109.570924062248 - Excitation energy = 0.336040910285 - Excited state energy = -109.234883151963 - - stored tddft:energy -109.23488315196286 - + Ground state energy = -109.570921437771 + Excitation energy = 0.336044666376 + Excited state energy = -109.234876771395 + + stored tddft:energy -109.234876771395 + 15 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 7 8 b2g -0.378 -0.070 8.371 2 1 7 9 b3g -0.378 -0.070 8.371 - 3 1 6 8 au -0.428 -0.070 9.727 - 4 1 5 8 b1u -0.428 -0.070 9.727 - 5 1 6 9 b1u -0.428 -0.070 9.727 - 6 1 5 9 au -0.428 -0.070 9.727 - 7 1 7 10 b1u -0.378 0.020 10.811 + 3 1 6 8 b1u -0.428 -0.070 9.727 + 4 1 5 8 au -0.428 -0.070 9.727 + 5 1 6 9 au -0.428 -0.070 9.727 + 6 1 5 9 b1u -0.428 -0.070 9.727 + 7 1 7 10 b1u -0.378 0.020 10.823 8 1 4 8 b3u -0.499 -0.070 11.677 9 1 4 9 b2u -0.499 -0.070 11.677 10 1 7 11 ag -0.378 0.052 11.680 - 11 1 6 10 b3g -0.428 0.020 12.167 - 12 1 5 10 b2g -0.428 0.020 12.167 - 13 1 7 12 b3u -0.378 0.079 12.430 - 14 1 7 13 b2u -0.378 0.079 12.430 - 15 1 7 14 ag -0.378 0.088 12.671 + 11 1 6 10 b2g -0.428 0.020 12.179 + 12 1 5 10 b3g -0.428 0.020 12.179 + 13 1 7 12 b3u -0.378 0.079 12.426 + 14 1 7 13 b2u -0.378 0.079 12.426 + 15 1 7 14 ag -0.378 0.089 12.709 -------------------------------------------------------- Entering Davidson iterations @@ -1448,167 +1601,164 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.13E+00 0.10+100 4.1 - 2 29 1 0.26E-01 0.66E-02 3.8 - 3 57 1 0.73E-02 0.29E-03 7.6 - 4 85 1 0.25E-02 0.24E-04 7.6 - 5 113 1 0.11E-02 0.21E-05 7.4 - 6 141 6 0.51E-03 0.27E-06 7.7 - 7 159 13 0.11E-03 0.40E-07 5.0 - 8 163 15 0.67E-04 0.14E-08 1.5 + 1 15 1 0.13E+00 0.10+100 4.4 + 2 29 1 0.26E-01 0.66E-02 4.1 + 3 57 1 0.71E-02 0.29E-03 8.0 + 4 85 1 0.27E-02 0.23E-04 8.0 + 5 113 1 0.11E-02 0.25E-05 8.1 + 6 141 6 0.57E-03 0.24E-06 8.0 + 7 159 13 0.14E-03 0.43E-07 5.2 + 8 163 15 0.82E-04 0.21E-08 1.4 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state ag -109.570924062248 a.u. - + + Ground state ag -109.570921437771 a.u. + ---------------------------------------------------------------------------- - Root 1 triplet b2g 0.277219755 a.u. 7.5435 eV + Root 1 triplet b3g 0.277221156 a.u. 7.5436 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 8 b2g -0.99404 X - Occ. 7 ag --- Virt. 8 b2g -0.05171 Y - Occ. 7 ag --- Virt. 9 b3g 0.11614 X + + Occ. 7 ag --- Virt. 9 b3g 1.00080 X + Occ. 7 ag --- Virt. 9 b3g 0.05206 Y ---------------------------------------------------------------------------- - Root 2 triplet b3g 0.277219755 a.u. 7.5435 eV + Root 2 triplet b2g 0.277221156 a.u. 7.5436 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 8 b2g 0.11614 X - Occ. 7 ag --- Virt. 9 b3g 0.99404 X - Occ. 7 ag --- Virt. 9 b3g 0.05171 Y + + Occ. 7 ag --- Virt. 8 b2g 1.00080 X + Occ. 7 ag --- Virt. 8 b2g 0.05206 Y ---------------------------------------------------------------------------- - Root 3 triplet b1u 0.284456613 a.u. 7.7405 eV + Root 3 triplet b1u 0.284456227 a.u. 7.7405 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 8 b2g -0.70939 X - Occ. 5 b3u --- Virt. 8 b2g -0.08069 Y - Occ. 6 b2u --- Virt. 9 b3g -0.70939 X - Occ. 6 b2u --- Virt. 9 b3g -0.08069 Y + + Occ. 5 b2u --- Virt. 9 b3g 0.70940 X + Occ. 5 b2u --- Virt. 9 b3g 0.08069 Y + Occ. 6 b3u --- Virt. 8 b2g 0.70940 X + Occ. 6 b3u --- Virt. 8 b2g 0.08069 Y ---------------------------------------------------------------------------- - Root 4 triplet au 0.310006218 a.u. 8.4357 eV + Root 4 triplet au 0.310006068 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 9 b3g -0.70775 X - Occ. 5 b3u --- Virt. 9 b3g -0.05033 Y - Occ. 6 b2u --- Virt. 8 b2g -0.70775 X - Occ. 6 b2u --- Virt. 8 b2g -0.05033 Y + + Occ. 5 b2u --- Virt. 8 b2g -0.70775 X + Occ. 5 b2u --- Virt. 8 b2g -0.05033 Y + Occ. 6 b3u --- Virt. 9 b3g -0.70775 X + Occ. 6 b3u --- Virt. 9 b3g -0.05033 Y ---------------------------------------------------------------------------- - Root 5 triplet b1u 0.310006223 a.u. 8.4357 eV + Root 5 triplet b1u 0.310006079 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 8 b2g 0.70775 X - Occ. 5 b3u --- Virt. 8 b2g 0.05033 Y - Occ. 6 b2u --- Virt. 9 b3g -0.70775 X - Occ. 6 b2u --- Virt. 9 b3g -0.05033 Y + + Occ. 5 b2u --- Virt. 9 b3g 0.70775 X + Occ. 5 b2u --- Virt. 9 b3g 0.05033 Y + Occ. 6 b3u --- Virt. 8 b2g -0.70775 X + Occ. 6 b3u --- Virt. 8 b2g -0.05033 Y ---------------------------------------------------------------------------- - Root 6 triplet au 0.357474542 a.u. 9.7274 eV + Root 6 triplet au 0.357474793 a.u. 9.7274 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 9 b3g 0.70711 X - Occ. 6 b2u --- Virt. 8 b2g -0.70711 X + + Occ. 5 b2u --- Virt. 8 b2g -0.70711 X + Occ. 6 b3u --- Virt. 9 b3g 0.70711 X ---------------------------------------------------------------------------- - Root 7 triplet b1u 0.390007892 a.u. 10.6127 eV + Root 7 triplet b1u 0.390057382 a.u. 10.6140 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 10 b1u -0.99708 X - Occ. 7 ag --- Virt. 15 b1u 0.06310 X + + Occ. 7 ag --- Virt. 10 b1u -0.99664 X + Occ. 7 ag --- Virt. 15 b1u 0.05990 X ---------------------------------------------------------------------------- - Root 8 triplet b3u 0.391078196 a.u. 10.6418 eV + Root 8 triplet b3u 0.391077100 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 b1u --- Virt. 8 b2g -0.99619 X - Occ. 5 b3u --- Virt. 11 ag 0.06926 X + + Occ. 4 b1u --- Virt. 8 b2g 0.99627 X + Occ. 6 b3u --- Virt. 11 ag -0.06952 X ---------------------------------------------------------------------------- - Root 9 triplet b2u 0.391078196 a.u. 10.6418 eV + Root 9 triplet b2u 0.391077100 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 b1u --- Virt. 9 b3g 0.99619 X - Occ. 6 b2u --- Virt. 11 ag -0.06926 X + + Occ. 4 b1u --- Virt. 9 b3g -0.99627 X + Occ. 5 b2u --- Virt. 11 ag 0.06952 X ---------------------------------------------------------------------------- - Root 10 triplet ag 0.413983341 a.u. 11.2651 eV + Root 10 triplet ag 0.414066551 a.u. 11.2673 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 12 b3u -0.06535 X - Occ. 6 b2u --- Virt. 13 b2u -0.06535 X - Occ. 7 ag --- Virt. 11 ag -0.98453 X - Occ. 7 ag --- Virt. 14 ag -0.14175 X + + Occ. 5 b2u --- Virt. 13 b2u 0.07485 X + Occ. 6 b3u --- Virt. 12 b3u 0.07485 X + Occ. 7 ag --- Virt. 11 ag 0.98678 X + Occ. 7 ag --- Virt. 14 ag 0.11519 X ---------------------------------------------------------------------------- - Root 11 triplet ag 0.440600627 a.u. 11.9894 eV + Root 11 triplet b2u 0.440124591 a.u. 11.9764 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 11 ag 0.13969 X - Occ. 7 ag --- Virt. 14 ag -0.98829 X + + Occ. 5 b2u --- Virt. 11 ag 0.21931 X + Occ. 7 ag --- Virt. 13 b2u 0.97224 X ---------------------------------------------------------------------------- - Root 12 triplet b3u 0.441138685 a.u. 12.0040 eV + Root 12 triplet b3u 0.440124591 a.u. 11.9764 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 11 ag 0.20188 X - Occ. 7 ag --- Virt. 12 b3u 0.94715 X - Occ. 7 ag --- Virt. 13 b2u -0.23304 X + + Occ. 6 b3u --- Virt. 11 ag -0.21931 X + Occ. 7 ag --- Virt. 12 b3u -0.97224 X ---------------------------------------------------------------------------- - Root 13 triplet b2u 0.441138685 a.u. 12.0040 eV + Root 13 triplet ag 0.443110304 a.u. 12.0576 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 6 b2u --- Virt. 11 ag -0.20188 X - Occ. 7 ag --- Virt. 12 b3u -0.23304 X - Occ. 7 ag --- Virt. 13 b2u -0.94715 X + + Occ. 4 b1u --- Virt. 10 b1u 0.05497 X + Occ. 7 ag --- Virt. 11 ag -0.11533 X + Occ. 7 ag --- Virt. 14 ag 0.99077 X ---------------------------------------------------------------------------- - Root 14 triplet b3g 0.444325363 a.u. 12.0907 eV + Root 14 triplet b2g 0.444617369 a.u. 12.0987 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 6 b2u --- Virt. 10 b1u -0.99510 X - Occ. 7 ag --- Virt. 17 b3g 0.09375 X + + Occ. 6 b3u --- Virt. 10 b1u -0.99217 X + Occ. 7 ag --- Virt. 17 b2g 0.11971 X ---------------------------------------------------------------------------- - Root 15 triplet b2g 0.444325363 a.u. 12.0907 eV + Root 15 triplet b3g 0.444617369 a.u. 12.0987 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 10 b1u 0.99510 X - Occ. 7 ag --- Virt. 16 b2g -0.09375 X - + + Occ. 5 b2u --- Virt. 10 b1u -0.99217 X + Occ. 7 ag --- Virt. 16 b3g 0.11971 X + Target root = 1 Target symmetry = none - Ground state energy = -109.570924062248 - Excitation energy = 0.277219755487 - Excited state energy = -109.293704306761 - - stored tddft:energy -109.29370430676080 - - Task times cpu: 97.4s wall: 97.4s - + Ground state energy = -109.570921437771 + Excitation energy = 0.277221156429 + Excited state energy = -109.293700281342 + + stored tddft:energy -109.293700281342 + Task times cpu: 113.0s wall: 113.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1622,18 +1772,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 22 53 + maximum number of blocks 22 60 current total bytes 0 0 - maximum total bytes 4244992 22512392 - maximum total K-bytes 4245 22513 - maximum total M-bytes 5 23 - - + maximum total bytes 3524080 22512392 + maximum total K-bytes 3525 22513 + maximum total M-bytes 4 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1659,27 +1809,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 97.5s wall: 97.5s + Total times cpu: 113.4s wall: 113.4s diff --git a/QA/tests/tddft_ac_co/tddft_ac_co.out b/QA/tests/tddft_ac_co/tddft_ac_co.out index f0cb9bbcec..a6affcfb18 100644 --- a/QA/tests/tddft_ac_co/tddft_ac_co.out +++ b/QA/tests/tddft_ac_co/tddft_ac_co.out @@ -1,5 +1,6 @@ - argument 1 = tddft_ac_co.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/tddft_ac_co/tddft_ac_co.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -48,26 +49,26 @@ task tddft energy - - - Northwest Computational Chemistry Package (NWChem) 6.5 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2014 + + Copyright (c) 1994-2025 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 -------------- @@ -83,16 +84,17 @@ task tddft energy Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Sat Aug 30 22:29:40 2014 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 16:54:23 2026 - compiled = Sat_Aug_30_06:49:11_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = tddft_ac_co.nw + compiled = Mon_Jan_26_16:08:21_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/tddft_ac_co/tddft_ac_co.nw prefix = tddft_ac_co. data base = ./tddft_ac_co.db status = startup @@ -104,56 +106,58 @@ task tddft energy Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 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 O 8.0000 0.00000000 0.00000000 -0.48355714 2 C 6.0000 0.00000000 0.00000000 0.64474286 - + Atomic Mass ----------- - + O 15.994910 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 22.5121935230 @@ -162,38 +166,38 @@ task tddft energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.12830 - - + + XYZ format geometry ------------------- 2 geometry O 0.00000000 0.00000000 -0.48355714 C 0.00000000 0.00000000 0.64474286 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -206,9 +210,6 @@ task tddft energy - library name resolved from: environment - library file name is: - Basis "ao basis" -> "" (spherical) ----- C (Carbon) @@ -223,7 +224,7 @@ task tddft energy 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 @@ -232,23 +233,23 @@ task tddft energy 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 - + O (Oxygen) ---------- Exponent Coefficients @@ -261,7 +262,7 @@ task tddft energy 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -270,23 +271,23 @@ task tddft energy 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -297,11 +298,11 @@ task tddft energy O aug-cc-pVDZ 9 23 4s3p2d - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -314,14 +315,14 @@ task tddft energy Symmetry analysis of basis -------------------------- - + a1 22 a2 4 b1 10 b2 10 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -333,20 +334,20 @@ task tddft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 46 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Casida-Salahub correction with a shift 0.183700 au - + Grid Information ---------------- Grid used for XC integration: medium @@ -355,40 +356,40 @@ task tddft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - C 0.70 49 8.0 434 + C 0.70 49 9.0 434 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.43383664 - + Non-variational initial energy ------------------------------ @@ -397,35 +398,36 @@ task tddft energy 2-e energy = 62.175259 HOMO = -0.391857 LUMO = 0.019273 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 a1 3 a1 4 a1 5 b2 - 6 b1 7 a1 8 b1 9 b2 10 a1 - 11 a1 12 b1 13 b2 14 a1 15 b2 + + 1 a1 2 a1 3 a1 4 a1 5 b1 + 6 b2 7 a1 8 b2 9 b1 10 a1 + 11 a1 12 b2 13 b1 14 a1 15 b2 16 b1 17 a1 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + Local filesystem for scratch_dir Integral file = ./tddft_ac_co.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 16991 + Max. records in memory = 4 Max. records in file = 591281 No. of bits per label = 8 No. of bits per value = 64 @@ -434,267 +436,533 @@ task tddft energy File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./tddft_ac_co.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 90615 + Max. records in memory = 5 Max. recs in file = 3153247 + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12847132 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.89 25888822 + Stack Space remaining (MW): 26.21 26214028 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -112.3719555370 -1.35D+02 2.73D-02 5.58D-01 0.6 - d= 0,ls=0.0,diis 2 -112.0024140653 3.70D-01 1.79D-02 4.64D+00 0.7 - d= 0,ls=0.0,diis 3 -112.4292512274 -4.27D-01 1.57D-03 2.86D-02 0.8 - d= 0,ls=0.0,diis 4 -112.4302312876 -9.80D-04 6.76D-04 2.52D-03 0.9 - d= 0,ls=0.0,diis 5 -112.4314910464 -1.26D-03 1.06D-04 1.96D-05 1.0 + d= 0,ls=0.0,diis 1 -112.3719552578 -1.35D+02 2.73D-02 5.59D-01 0.7 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -112.0002966540 3.72D-01 1.80D-02 4.66D+00 0.9 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -112.4292761750 -4.29D-01 1.57D-03 2.85D-02 1.1 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -112.4302552871 -9.79D-04 6.77D-04 2.53D-03 1.3 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -112.4315076282 -1.25D-03 1.03D-04 2.00D-05 1.5 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Resetting Diis - d= 0,ls=0.0,diis 6 -112.4314324140 5.86D-05 1.43D-05 1.20D-06 1.2 - d= 0,ls=0.0,diis 7 -112.4314286124 3.80D-06 8.06D-06 5.59D-08 1.3 - d= 0,ls=0.0,diis 8 -112.4314220057 6.61D-06 5.90D-06 5.91D-07 1.4 - d= 0,ls=0.0,diis 9 -112.4314265424 -4.54D-06 3.34D-07 6.38D-10 1.5 - d= 0,ls=0.0,diis 10 -112.4314268917 -3.49D-07 5.10D-08 1.57D-11 1.6 + d= 0,ls=0.0,diis 6 -112.4314477694 5.99D-05 1.34D-05 1.32D-06 1.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -112.4314434581 4.31D-06 8.64D-06 6.53D-08 1.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -112.4314364054 7.05D-06 6.38D-06 6.95D-07 2.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 9 -112.4314412510 -4.85D-06 3.54D-07 7.45D-10 2.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 10 -112.4314416273 -3.76D-07 5.43D-08 1.94D-11 2.5 - Total DFT energy = -112.431426891666 - One electron energy = -197.978592226057 - Coulomb energy = 75.984182836852 - Exchange-Corr. energy = -12.949211025447 + Total DFT energy = -112.431441627323 + One electron energy = -197.979049995484 + Coulomb energy = 75.984664155558 + Exchange-Corr. energy = -12.949249310383 Nuclear repulsion energy = 22.512193522986 - Numeric. integr. density = 14.000000555257 - - Total iterative time = 1.3s + Numeric. integr. density = 14.000000295625 + Total iterative time = 2.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 5.0 5.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.892045D+01 Symmetry=a1 - MO Center= -2.1D-14, -8.9D-19, -4.8D-01, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.892054D+01 Symmetry=a1 + MO Center= 5.5D-19, 5.8D-16, -4.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.007153 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.011789D+01 Symmetry=a1 - MO Center= -5.6D-14, -8.1D-19, 6.4D-01, r^2= 2.8D-02 + 1 1.007153 1 O s 3 -0.028678 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.011768D+01 Symmetry=a1 + MO Center= -7.3D-18, 5.1D-15, 6.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.010412 2 C s - - Vector 3 Occ=2.000000D+00 E=-1.247122D+00 Symmetry=a1 - MO Center= 6.9D-11, 1.6D-17, -1.6D-01, r^2= 4.3D-01 + 24 1.010431 2 C s 25 0.026053 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.247153D+00 Symmetry=a1 + MO Center= -8.1D-16, 1.1D-13, -1.6D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.413711 1 O s 3 0.333524 1 O s - 30 -0.230554 2 C pz 25 0.228009 2 C s - 7 0.179279 1 O pz - - Vector 4 Occ=2.000000D+00 E=-6.951882D-01 Symmetry=a1 - MO Center= -1.4D-10, 1.3D-16, -4.9D-01, r^2= 7.8D-01 + 2 0.413735 1 O s 3 0.333473 1 O s + 30 -0.230563 2 C pz 25 0.228115 2 C s + 7 0.179253 1 O pz 26 0.143789 2 C s + 4 -0.068922 1 O s 39 0.038837 2 C d 0 + 13 -0.027232 1 O pz 27 0.025074 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.952648D-01 Symmetry=a1 + MO Center= 8.5D-17, -1.4D-11, -4.9D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.488650 1 O pz 3 -0.434416 1 O s - 26 0.308250 2 C s 25 0.287323 2 C s - 2 -0.239630 1 O s 10 0.192721 1 O pz - 4 -0.187450 1 O s - - Vector 5 Occ=2.000000D+00 E=-6.213805D-01 Symmetry=b2 - MO Center= -1.1D-26, -6.0D-17, -1.8D-01, r^2= 8.0D-01 + 7 0.488644 1 O pz 3 -0.434514 1 O s + 26 0.308269 2 C s 25 0.287449 2 C s + 2 -0.239624 1 O s 10 0.192626 1 O pz + 4 -0.187502 1 O s 30 -0.131715 2 C pz + 27 0.061663 2 C s 33 -0.027129 2 C pz + + Vector 5 Occ=2.000000D+00 E=-6.214457D-01 Symmetry=b1 + MO Center= 8.5D-16, -9.0D-30, -1.8D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558734 1 O py 29 0.329145 2 C py - 9 0.317420 1 O py - - Vector 6 Occ=2.000000D+00 E=-6.213805D-01 Symmetry=b1 - MO Center= -7.7D-12, -4.2D-26, -1.8D-01, r^2= 8.0D-01 + 5 0.558712 1 O px 28 0.329324 2 C px + 8 0.317342 1 O px 31 0.119691 2 C px + 40 0.048352 2 C d 1 11 0.035551 1 O px + + Vector 6 Occ=2.000000D+00 E=-6.214457D-01 Symmetry=b2 + MO Center= -4.9D-32, -8.9D-14, -1.8D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.558734 1 O px 28 0.329145 2 C px - 8 0.317420 1 O px - - Vector 7 Occ=2.000000D+00 E=-5.067600D-01 Symmetry=a1 - MO Center= 5.9D-10, 2.3D-17, 8.7D-01, r^2= 1.1D+00 + 6 0.558712 1 O py 29 0.329324 2 C py + 9 0.317342 1 O py 32 0.119691 2 C py + 38 -0.048352 2 C d -1 12 0.035551 1 O py + + Vector 7 Occ=2.000000D+00 E=-5.066910D-01 Symmetry=a1 + MO Center= -2.8D-16, -2.4D-11, 8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.458267 2 C pz 26 0.420955 2 C s - 7 -0.276637 1 O pz 25 0.252808 2 C s - 33 0.198493 2 C pz 4 0.164792 1 O s - - Vector 8 Occ=0.000000D+00 E=-2.550514D-01 Symmetry=b2 - MO Center= -7.1D-11, 1.9D-16, 4.5D-01, r^2= 1.5D+00 + 30 0.458089 2 C pz 26 0.421253 2 C s + 7 -0.276697 1 O pz 25 0.252927 2 C s + 33 0.198372 2 C pz 4 0.164545 1 O s + 10 -0.068325 1 O pz 2 -0.049706 1 O s + 39 -0.041838 2 C d 0 3 0.039042 1 O s + + Vector 8 Occ=0.000000D+00 E=-2.551728D-01 Symmetry=b1 + MO Center= 1.5D-16, 1.2D-13, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.575543 2 C py 32 0.551020 2 C py - 6 -0.411477 1 O py 9 -0.357847 1 O py - 12 -0.196183 1 O py 35 0.185230 2 C py - - Vector 9 Occ=0.000000D+00 E=-2.550514D-01 Symmetry=b1 - MO Center= -6.2D-10, 4.1D-18, 4.5D-01, r^2= 1.5D+00 + 28 0.575869 2 C px 31 0.550789 2 C px + 5 -0.411549 1 O px 8 -0.357959 1 O px + 11 -0.196146 1 O px 34 0.185025 2 C px + + Vector 9 Occ=0.000000D+00 E=-2.551728D-01 Symmetry=b2 + MO Center= 3.6D-18, 2.3D-11, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.575543 2 C px 31 0.551020 2 C px - 5 -0.411477 1 O px 8 -0.357847 1 O px - 11 -0.196183 1 O px 34 0.185230 2 C px - - Vector 10 Occ=0.000000D+00 E=-1.224548D-01 Symmetry=a1 - MO Center= 2.8D-22, -2.8D-16, -6.0D-01, r^2= 6.6D+00 + 29 0.575869 2 C py 32 0.550789 2 C py + 6 -0.411549 1 O py 9 -0.357959 1 O py + 12 -0.196146 1 O py 35 0.185025 2 C py + + Vector 10 Occ=0.000000D+00 E=-1.224495D-01 Symmetry=a1 + MO Center= -2.9D-17, -6.7D-10, -6.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.875582 2 C s 4 -1.025749 1 O s - 36 -0.584791 2 C pz 3 -0.466128 1 O s - 33 -0.418035 2 C pz 13 -0.355858 1 O pz - - Vector 11 Occ=0.000000D+00 E=-8.128780D-02 Symmetry=a1 - MO Center= -4.3D-22, 8.0D-17, 1.9D+00, r^2= 6.8D+00 + 27 1.875351 2 C s 4 -1.025543 1 O s + 36 -0.584845 2 C pz 3 -0.466036 1 O s + 33 -0.417914 2 C pz 13 -0.356017 1 O pz + 30 -0.144584 2 C pz 2 -0.119092 1 O s + 25 -0.104502 2 C s 7 0.072896 1 O pz + + Vector 11 Occ=0.000000D+00 E=-8.126477D-02 Symmetry=a1 + MO Center= -2.1D-16, -3.2D-09, 1.9D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.915033 2 C s 36 0.858462 2 C pz - 26 -0.366290 2 C s 4 -0.326662 1 O s - - Vector 12 Occ=0.000000D+00 E=-7.613261D-02 Symmetry=b2 - MO Center= 3.1D-09, -4.9D-16, 3.0D-01, r^2= 8.7D+00 + 27 0.915443 2 C s 36 0.858208 2 C pz + 26 -0.366440 2 C s 4 -0.326918 1 O s + 25 -0.147547 2 C s 33 -0.137654 2 C pz + 3 0.107354 1 O s 30 -0.098552 2 C pz + 2 0.083626 1 O s 13 -0.066414 1 O pz + + Vector 12 Occ=0.000000D+00 E=-7.615087D-02 Symmetry=b1 + MO Center= 2.9D-16, 1.0D-12, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.877612 2 C py 12 0.276211 1 O py - 29 -0.272637 2 C py 32 -0.255958 2 C py - - Vector 13 Occ=0.000000D+00 E=-7.613235D-02 Symmetry=b1 - MO Center= -2.7D-10, -1.5D-19, 3.0D-01, r^2= 8.7D+00 + 34 0.877712 2 C px 11 0.275968 1 O px + 28 -0.272598 2 C px 31 -0.255563 2 C px + 5 -0.055941 1 O px + + Vector 13 Occ=0.000000D+00 E=-7.615086D-02 Symmetry=b2 + MO Center= -2.7D-18, 3.4D-09, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.877609 2 C px 11 0.276214 1 O px - 28 -0.272637 2 C px 31 -0.255958 2 C px - - Vector 14 Occ=0.000000D+00 E=-1.012222D-02 Symmetry=a1 - MO Center= -5.3D-22, -1.4D-16, -6.4D-01, r^2= 7.2D+00 + 35 0.877712 2 C py 12 0.275968 1 O py + 29 -0.272598 2 C py 32 -0.255564 2 C py + 6 -0.055941 1 O py + + Vector 14 Occ=0.000000D+00 E=-1.012350D-02 Symmetry=a1 + MO Center= -2.0D-18, -2.4D-11, -6.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.881312 1 O pz 26 -0.941692 2 C s - 36 -0.768669 2 C pz 4 0.587076 1 O s - 27 -0.362575 2 C s 33 -0.242564 2 C pz - - Vector 15 Occ=0.000000D+00 E= 2.098089D-02 Symmetry=b2 - MO Center= 9.7D-25, -1.8D-19, 1.8D-01, r^2= 9.7D+00 + 13 1.881357 1 O pz 26 -0.941777 2 C s + 36 -0.769028 2 C pz 4 0.587075 1 O s + 27 -0.362545 2 C s 33 -0.242446 2 C pz + 7 -0.136222 1 O pz 25 -0.064682 2 C s + 3 -0.062295 1 O s 10 -0.059396 1 O pz + + Vector 15 Occ=0.000000D+00 E= 2.096271D-02 Symmetry=b1 + MO Center= -5.8D-18, 1.6D-28, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.018085 1 O py 35 -1.568339 2 C py - 6 -0.237044 1 O py 32 -0.216584 2 C py - 9 -0.175777 1 O py - - Vector 16 Occ=0.000000D+00 E= 2.098099D-02 Symmetry=b1 - MO Center= -1.3D-10, -6.6D-25, 1.8D-01, r^2= 9.7D+00 + 11 2.018198 1 O px 34 -1.568308 2 C px + 5 -0.237020 1 O px 31 -0.216778 2 C px + 8 -0.175681 1 O px 45 -0.101359 2 C d 1 + 28 0.087490 2 C px 22 -0.048306 1 O d 1 + + Vector 16 Occ=0.000000D+00 E= 2.096272D-02 Symmetry=b2 + MO Center= -4.8D-20, -3.8D-10, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.018085 1 O px 34 -1.568340 2 C px - 5 -0.237044 1 O px 31 -0.216584 2 C px - 8 -0.175777 1 O px - - Vector 17 Occ=0.000000D+00 E= 8.721868D-02 Symmetry=a1 - MO Center= 5.6D-22, 3.8D-16, -3.5D-01, r^2= 1.0D+01 + 12 2.018198 1 O py 35 -1.568308 2 C py + 6 -0.237020 1 O py 32 -0.216778 2 C py + 9 -0.175681 1 O py 43 0.101359 2 C d -1 + 29 0.087490 2 C py 20 0.048306 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 8.722529D-02 Symmetry=a1 + MO Center= 4.7D-18, 5.7D-10, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.030039 1 O s 27 -3.893769 2 C s - 36 1.945837 2 C pz 26 -1.559753 2 C s - 33 0.715937 2 C pz 44 -0.504493 2 C d 0 - 13 0.457991 1 O pz 10 0.397667 1 O pz - 2 -0.222698 1 O s - - Vector 18 Occ=0.000000D+00 E= 1.109573D-01 Symmetry=a1 - MO Center= -4.9D-09, 3.3D-16, 5.9D-01, r^2= 3.2D+00 + 4 6.031049 1 O s 27 -3.894261 2 C s + 36 1.945781 2 C pz 26 -1.560547 2 C s + 33 0.716239 2 C pz 44 -0.504358 2 C d 0 + 13 0.458492 1 O pz 10 0.397843 1 O pz + 2 -0.222702 1 O s 3 -0.101044 1 O s + + Vector 18 Occ=0.000000D+00 E= 1.109687D-01 Symmetry=a2 + MO Center= -8.8D-16, -1.3D-13, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.953999 2 C d 2 - - Vector 19 Occ=0.000000D+00 E= 1.109583D-01 Symmetry=a2 - MO Center= -4.7D-09, -3.6D-16, 5.9D-01, r^2= 3.2D+00 + 42 0.954000 2 C d -2 19 0.062044 1 O d -2 + + Vector 19 Occ=0.000000D+00 E= 1.109689D-01 Symmetry=a1 + MO Center= 2.8D-16, 9.7D-13, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.954000 2 C d -2 - - Vector 20 Occ=0.000000D+00 E= 2.003092D-01 Symmetry=a1 - MO Center= -2.1D-21, -7.4D-17, 7.9D-01, r^2= 5.3D+00 + 46 0.954002 2 C d 2 23 0.062042 1 O d 2 + + Vector 20 Occ=0.000000D+00 E= 2.003394D-01 Symmetry=a1 + MO Center= 8.2D-18, 5.5D-11, 7.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.383268 1 O s 26 -2.637813 2 C s - 27 -2.326019 2 C s 13 1.711456 1 O pz - 33 1.461306 2 C pz 10 0.751043 1 O pz - 44 0.700225 2 C d 0 7 0.304917 1 O pz - 25 -0.204402 2 C s - - Vector 21 Occ=0.000000D+00 E= 2.667489D-01 Symmetry=b2 - MO Center= 3.1D-10, 2.2D-15, 1.2D+00, r^2= 4.1D+00 + 4 4.381686 1 O s 26 -2.637115 2 C s + 27 -2.325041 2 C s 13 1.711051 1 O pz + 33 1.460844 2 C pz 10 0.750966 1 O pz + 44 0.700318 2 C d 0 7 0.305018 1 O pz + 25 -0.204425 2 C s 36 -0.144674 2 C pz + + Vector 21 Occ=0.000000D+00 E= 2.667860D-01 Symmetry=b1 + MO Center= -4.5D-16, -6.3D-13, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.441264 2 C d -1 12 1.038974 1 O py - 35 -0.909032 2 C py 9 0.619717 1 O py - 29 -0.341356 2 C py 6 0.161350 1 O py - - Vector 22 Occ=0.000000D+00 E= 2.667489D-01 Symmetry=b1 - MO Center= 1.5D-09, -2.6D-17, 1.2D+00, r^2= 4.1D+00 + 45 1.440667 2 C d 1 11 -1.038213 1 O px + 34 0.909049 2 C px 8 -0.619204 1 O px + 28 0.341798 2 C px 5 -0.161282 1 O px + 31 0.144053 2 C px 22 -0.030582 1 O d 1 + + Vector 22 Occ=0.000000D+00 E= 2.667860D-01 Symmetry=b2 + MO Center= -1.9D-16, -2.7D-08, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.441265 2 C d 1 11 -1.038975 1 O px - 34 0.909032 2 C px 8 -0.619718 1 O px - 28 0.341356 2 C px 5 -0.161350 1 O px - - Vector 23 Occ=0.000000D+00 E= 3.590784D-01 Symmetry=b2 - MO Center= 1.2D-09, -6.9D-15, 7.0D-02, r^2= 3.9D+00 + 43 1.440667 2 C d -1 12 1.038213 1 O py + 35 -0.909049 2 C py 9 0.619204 1 O py + 29 -0.341798 2 C py 6 0.161282 1 O py + 32 -0.144053 2 C py 20 -0.030582 1 O d -1 + + Vector 23 Occ=0.000000D+00 E= 3.589572D-01 Symmetry=b1 + MO Center= -2.9D-16, 1.7D-12, 6.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.119276 2 C py 12 -1.097890 1 O py - 43 -0.929793 2 C d -1 29 -0.772524 2 C py - 9 -0.683575 1 O py 20 -0.365784 1 O d -1 - - Vector 24 Occ=0.000000D+00 E= 3.590784D-01 Symmetry=b1 - MO Center= 3.8D-09, 3.8D-16, 7.0D-02, r^2= 3.9D+00 + 31 2.119332 2 C px 11 -1.098349 1 O px + 45 0.930624 2 C d 1 28 -0.772239 2 C px + 8 -0.683924 1 O px 22 0.365500 1 O d 1 + 40 0.083507 2 C d 1 5 -0.074444 1 O px + + Vector 24 Occ=0.000000D+00 E= 3.589572D-01 Symmetry=b2 + MO Center= 7.1D-16, 1.3D-11, 6.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 2.119276 2 C px 11 -1.097890 1 O px - 45 0.929792 2 C d 1 28 -0.772524 2 C px - 8 -0.683575 1 O px 22 0.365784 1 O d 1 - - Vector 25 Occ=0.000000D+00 E= 3.672944D-01 Symmetry=a1 - MO Center= 2.2D-21, 4.5D-15, 7.4D-01, r^2= 4.5D+00 + 32 2.119332 2 C py 12 -1.098349 1 O py + 43 -0.930624 2 C d -1 29 -0.772239 2 C py + 9 -0.683924 1 O py 20 -0.365500 1 O d -1 + 38 -0.083507 2 C d -1 6 -0.074444 1 O py + + Vector 25 Occ=0.000000D+00 E= 3.673387D-01 Symmetry=a1 + MO Center= 6.2D-16, 2.6D-08, 7.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.624341 1 O s 33 3.599610 2 C pz - 3 3.018871 1 O s 26 -2.615482 2 C s - 27 -2.417836 2 C s 44 -1.654312 2 C d 0 - 10 0.571613 1 O pz 36 0.380877 2 C pz - 30 -0.373742 2 C pz 25 -0.229530 2 C s - - Vector 26 Occ=0.000000D+00 E= 4.838530D-01 Symmetry=a1 - MO Center= 1.4D-21, 3.6D-16, 7.6D-02, r^2= 2.9D+00 + 4 3.626139 1 O s 33 3.600393 2 C pz + 3 3.019890 1 O s 26 -2.617061 2 C s + 27 -2.418704 2 C s 44 -1.654943 2 C d 0 + 10 0.572159 1 O pz 36 0.381388 2 C pz + 30 -0.373120 2 C pz 25 -0.229564 2 C s + + Vector 26 Occ=0.000000D+00 E= 4.838283D-01 Symmetry=a1 + MO Center= 8.8D-17, -8.9D-13, 7.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.282115 1 O s 44 -1.085806 2 C d 0 - 13 -1.042130 1 O pz 30 0.735321 2 C pz - 33 0.711413 2 C pz 36 0.664311 2 C pz - 21 -0.564518 1 O d 0 27 -0.415220 2 C s - 10 0.387805 1 O pz 4 0.345758 1 O s - - Vector 27 Occ=0.000000D+00 E= 6.313495D-01 Symmetry=a1 - MO Center= -1.0D-09, -3.1D-16, -2.8D-01, r^2= 2.2D+00 + 3 1.279338 1 O s 44 -1.084531 2 C d 0 + 13 -1.043629 1 O pz 30 0.735075 2 C pz + 33 0.708128 2 C pz 36 0.663726 2 C pz + 21 -0.564996 1 O d 0 27 -0.412338 2 C s + 10 0.386861 1 O pz 4 0.339622 1 O s + + Vector 27 Occ=0.000000D+00 E= 6.313332D-01 Symmetry=a2 + MO Center= 7.6D-17, 4.7D-13, -2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.126131 1 O d 2 46 -0.633497 2 C d 2 - + 19 1.126130 1 O d -2 42 -0.633494 2 C d -2 + 37 0.049193 2 C d -2 + + Vector 28 Occ=0.000000D+00 E= 6.313334D-01 Symmetry=a1 + MO Center= -4.4D-16, 1.2D-12, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.126130 1 O d 2 46 -0.633491 2 C d 2 + 41 0.049191 2 C d 2 + + Vector 29 Occ=0.000000D+00 E= 6.334264D-01 Symmetry=a1 + MO Center= -3.9D-16, 9.3D-12, 3.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.889527 2 C s 4 -3.308666 1 O s + 13 -1.236601 1 O pz 27 1.159430 2 C s + 25 -0.894681 2 C s 3 -0.845847 1 O s + 33 -0.718250 2 C pz 21 -0.664615 1 O d 0 + 30 -0.610428 2 C pz 44 0.500888 2 C d 0 + + Vector 30 Occ=0.000000D+00 E= 7.383780D-01 Symmetry=b1 + MO Center= 1.0D-15, -1.6D-12, -7.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.044687 1 O px 22 -0.966848 1 O d 1 + 34 -0.547285 2 C px 8 -0.536380 1 O px + 5 0.472708 1 O px 28 -0.461364 2 C px + 45 -0.315916 2 C d 1 31 -0.256599 2 C px + 40 0.143736 2 C d 1 + + Vector 31 Occ=0.000000D+00 E= 7.383780D-01 Symmetry=b2 + MO Center= 9.2D-17, -4.3D-09, -7.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.044687 1 O py 20 0.966848 1 O d -1 + 35 -0.547285 2 C py 9 -0.536380 1 O py + 6 0.472708 1 O py 29 -0.461364 2 C py + 43 0.315916 2 C d -1 32 -0.256599 2 C py + 38 -0.143736 2 C d -1 + + Vector 32 Occ=0.000000D+00 E= 9.584357D-01 Symmetry=a1 + MO Center= -5.3D-16, 4.4D-09, -6.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.661741 1 O s 26 -6.502987 2 C s + 33 3.090726 2 C pz 27 -2.862690 2 C s + 10 2.782580 1 O pz 3 2.324314 1 O s + 13 1.009071 1 O pz 36 0.801185 2 C pz + 25 0.752088 2 C s 7 -0.703056 1 O pz + + Vector 33 Occ=0.000000D+00 E= 1.113806D+00 Symmetry=b1 + MO Center= 2.0D-16, 4.1D-13, 1.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.135834 1 O px 31 -1.333280 2 C px + 45 -1.216114 2 C d 1 22 -0.872185 1 O d 1 + 5 -0.857929 1 O px 28 -0.413839 2 C px + 11 0.378010 1 O px 40 0.199571 2 C d 1 + 34 -0.110398 2 C px 17 -0.030186 1 O d 1 + + Vector 34 Occ=0.000000D+00 E= 1.113806D+00 Symmetry=b2 + MO Center= -3.2D-18, -2.0D-10, 1.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.135834 1 O py 32 -1.333280 2 C py + 43 1.216114 2 C d -1 20 0.872185 1 O d -1 + 6 -0.857929 1 O py 29 -0.413839 2 C py + 12 0.378010 1 O py 38 -0.199571 2 C d -1 + 35 -0.110398 2 C py 15 0.030186 1 O d -1 + + Vector 35 Occ=0.000000D+00 E= 1.170865D+00 Symmetry=a2 + MO Center= 6.9D-17, 4.0D-13, 5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.166919 2 C d -2 42 -0.496901 2 C d -2 + 19 -0.234846 1 O d -2 14 0.036045 1 O d -2 + + Vector 36 Occ=0.000000D+00 E= 1.170867D+00 Symmetry=a1 + MO Center= 4.7D-17, 4.4D-13, 5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.166919 2 C d 2 46 -0.496901 2 C d 2 + 23 -0.234845 1 O d 2 18 0.036046 1 O d 2 + + Vector 37 Occ=0.000000D+00 E= 1.468103D+00 Symmetry=b1 + MO Center= 5.2D-17, -1.7D-12, 4.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.521450 1 O px 40 -1.469591 2 C d 1 + 22 -1.361071 1 O d 1 31 -1.253863 2 C px + 28 -0.544859 2 C px 34 0.171465 2 C px + 45 -0.155339 2 C d 1 11 0.118168 1 O px + 17 0.066924 1 O d 1 5 -0.028742 1 O px + + Vector 38 Occ=0.000000D+00 E= 1.468103D+00 Symmetry=b2 + MO Center= -7.8D-17, 2.1D-10, 4.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.521450 1 O py 38 1.469591 2 C d -1 + 20 1.361071 1 O d -1 32 -1.253863 2 C py + 29 -0.544859 2 C py 35 0.171465 2 C py + 43 0.155339 2 C d -1 12 0.118168 1 O py + 15 -0.066924 1 O d -1 6 -0.028742 1 O py + + Vector 39 Occ=0.000000D+00 E= 1.638162D+00 Symmetry=a1 + MO Center= 1.1D-16, 2.0D-10, 2.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.141704 1 O s 26 -5.117090 2 C s + 33 3.615778 2 C pz 4 2.117055 1 O s + 25 1.546833 2 C s 39 -1.089027 2 C d 0 + 44 -1.047322 2 C d 0 27 -0.950056 2 C s + 2 -0.907627 1 O s 24 0.860161 2 C s + + Vector 40 Occ=0.000000D+00 E= 1.671746D+00 Symmetry=a1 + MO Center= -7.6D-17, 4.2D-11, 2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.252127 2 C s 10 -1.780376 1 O pz + 21 -1.491134 1 O d 0 24 1.178831 2 C s + 30 -1.149258 2 C pz 44 -1.009451 2 C d 0 + 4 -0.951664 1 O s 39 0.887650 2 C d 0 + 13 -0.666069 1 O pz 33 0.562133 2 C pz + + Vector 41 Occ=0.000000D+00 E= 2.400156D+00 Symmetry=a1 + MO Center= -1.7D-16, 1.8D-10, -1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.372996 1 O s 26 -4.082087 2 C s + 10 2.978228 1 O pz 4 2.848593 1 O s + 33 2.279833 2 C pz 2 -2.175404 1 O s + 25 -1.562010 2 C s 21 1.370057 1 O d 0 + 27 -1.232395 2 C s 1 -1.080757 1 O s + + Vector 42 Occ=0.000000D+00 E= 2.888520D+00 Symmetry=a2 + MO Center= -8.2D-17, -2.5D-14, -4.7D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.185287 1 O d -2 19 -0.703402 1 O d -2 + 42 0.224512 2 C d -2 37 -0.069782 2 C d -2 + + Vector 43 Occ=0.000000D+00 E= 2.888521D+00 Symmetry=a1 + MO Center= -2.0D-17, -4.0D-14, -4.7D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.185287 1 O d 2 23 -0.703402 1 O d 2 + 46 0.224512 2 C d 2 41 -0.069783 2 C d 2 + + Vector 44 Occ=0.000000D+00 E= 3.013242D+00 Symmetry=b1 + MO Center= 1.5D-16, -3.8D-14, -4.6D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.235193 1 O d 1 22 -0.764544 1 O d 1 + 31 -0.562669 2 C px 11 0.491645 1 O px + 45 -0.433374 2 C d 1 40 0.332553 2 C d 1 + 8 0.295533 1 O px 34 -0.195529 2 C px + 5 -0.104808 1 O px 28 0.032175 2 C px + + Vector 45 Occ=0.000000D+00 E= 3.013242D+00 Symmetry=b2 + MO Center= 6.1D-17, 9.1D-11, -4.6D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.235193 1 O d -1 20 -0.764544 1 O d -1 + 32 0.562669 2 C py 12 -0.491645 1 O py + 43 -0.433374 2 C d -1 38 0.332553 2 C d -1 + 9 -0.295533 1 O py 35 0.195529 2 C py + 6 0.104808 1 O py 29 -0.032175 2 C py + + Vector 46 Occ=0.000000D+00 E= 3.348508D+00 Symmetry=a1 + MO Center= -4.5D-18, 5.6D-11, -4.5D-01, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.811981 1 O s 26 -2.924099 2 C s + 33 1.978444 2 C pz 4 1.753492 1 O s + 10 1.755064 1 O pz 16 1.280161 1 O d 0 + 30 1.129596 2 C pz 27 -0.814480 2 C s + 25 -0.753874 2 C s 2 -0.706563 1 O s + center of mass -------------- @@ -705,95 +973,95 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31.169570572997 0.000000000000 0.000000000000 0.000000000000 31.169570572997 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 -0.043023 -0.021512 -0.021512 0.000000 - - 2 2 0 0 -7.767377 -3.883689 -3.883689 0.000000 + 1 0 0 1 -0.043522 -0.021761 -0.021761 0.000000 + + 2 2 0 0 -7.767125 -3.883562 -3.883562 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 -7.767377 -3.883689 -3.883689 0.000000 + 2 0 2 0 -7.767125 -3.883562 -3.883562 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.317852 -12.452381 -12.452381 15.586911 - + 2 0 0 2 -9.317014 -12.451963 -12.451963 15.586911 + Parallel integral file used 5 records with 0 large values NWChem TDDFT Module ------------------- - - + + General Information ------------------- - No. of orbitals : 92 - Alpha orbitals : 46 - Beta orbitals : 46 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 46 + No. of orbitals : 92 + Alpha orbitals : 46 + Beta orbitals : 46 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 46 Use of symmetry is : off Symmetry adaption is : on - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + Casida-Salahub correction with a shift 0.183700 au - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets & triplets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 12 - Max subspacesize : 6400 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 12 + Max subspacesize : 6400 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104855484 doubles - Available MA space size is 26212348 doubles + Available GA space size is 209713084 doubles + Available MA space size is 52426748 doubles Length of a trial vector is 273 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 7206952 doubles Estimated peak MA usage is 102000 doubles - + 12 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 7 8 b2 -0.507 -0.255 6.849 - 2 1 7 9 b1 -0.507 -0.255 6.849 - 3 1 6 8 a2 -0.621 -0.255 9.968 - 4 1 5 8 a1 -0.621 -0.255 9.968 - 5 1 6 9 a1 -0.621 -0.255 9.968 - 6 1 5 9 a2 -0.621 -0.255 9.968 - 7 1 7 10 a1 -0.507 -0.122 10.457 - 8 1 7 11 a1 -0.507 -0.081 11.578 - 9 1 7 12 b2 -0.507 -0.076 11.718 - 10 1 7 13 b1 -0.507 -0.076 11.718 - 11 1 4 8 b2 -0.695 -0.255 11.977 - 12 1 4 9 b1 -0.695 -0.255 11.977 + 1 1 7 8 b1 -0.507 -0.255 6.844 + 2 1 7 9 b2 -0.507 -0.255 6.844 + 3 1 6 8 a2 -0.621 -0.255 9.967 + 4 1 5 8 a1 -0.621 -0.255 9.967 + 5 1 6 9 a1 -0.621 -0.255 9.967 + 6 1 5 9 a2 -0.621 -0.255 9.967 + 7 1 7 10 a1 -0.507 -0.122 10.456 + 8 1 7 11 a1 -0.507 -0.081 11.576 + 9 1 7 12 b1 -0.507 -0.076 11.716 + 10 1 7 13 b2 -0.507 -0.076 11.716 + 11 1 4 8 b1 -0.695 -0.255 11.976 + 12 1 4 9 b2 -0.695 -0.255 11.976 -------------------------------------------------------- Entering Davidson iterations @@ -801,198 +1069,343 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 12 1 0.69E+00 0.10+100 2.3 - 2 23 1 0.23E+00 0.10E+00 1.9 - 3 45 1 0.37E-01 0.57E-01 3.5 - 4 67 1 0.94E-01 0.30E-02 3.5 - 5 89 2 0.29E-01 0.55E-02 3.6 - 6 109 5 0.48E-02 0.25E-03 3.4 - 7 123 10 0.11E-02 0.57E-05 2.5 - 8 127 11 0.30E-03 0.17E-06 1.0 - 9 129 12 0.94E-04 0.96E-08 0.8 + 1 12 1 0.69E+00 0.10+100 1.7 + 2 23 1 0.23E+00 0.10E+00 1.6 + 3 45 1 0.37E-01 0.56E-01 2.9 + 4 67 1 0.94E-01 0.31E-02 2.9 + 5 89 2 0.29E-01 0.55E-02 2.9 + 6 109 5 0.48E-02 0.25E-03 2.7 + 7 123 10 0.11E-02 0.57E-05 1.9 + 8 127 11 0.30E-03 0.17E-06 0.8 + 9 129 12 0.91E-04 0.96E-08 0.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -112.431426891666 a.u. - + + Ground state a1 -112.431441627323 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet b2 0.301391641 a.u. 8.2013 eV + Root 1 singlet b1 0.301212360 a.u. 8.1964 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.62375 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.82742 ZZ 0.00000 - Dipole Oscillator Strength 0.07817 - - Occ. 4 a1 --- Virt. 8 b2 -0.13796 X - Occ. 7 a1 --- Virt. 8 b2 0.98975 X - Occ. 7 a1 --- Virt. 8 b2 -0.08891 Y - Occ. 7 a1 --- Virt. 12 b2 0.06775 X + Transition Moments X -0.62353 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -1.82673 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0780724123 + Electric Quadrupole 0.0000004856 + Magnetic Dipole 0.0000056515 + Total Oscillator Strength 0.0780785494 + + sigma_e = 1.3771 Angstrom + sigma_h = 1.1213 Angstrom + |d_h->e| = 0.2150 Angstrom + d_exc = 1.7953 Angstrom + d_CD1 = 0.4707 Angstrom + d_CD2 = -1.0342 Angstrom + d_CD3 = 2.0103 Angstrom + Pearson C.C. = -0.0075 + + Occ. 4 a1 --- Virt. 8 b1 -0.13789 X + Occ. 7 a1 --- Virt. 8 b1 0.98979 X + Occ. 7 a1 --- Virt. 8 b1 -0.08899 Y + Occ. 7 a1 --- Virt. 12 b1 0.06759 X ---------------------------------------------------------------------------- - Root 2 singlet b1 0.301391648 a.u. 8.2013 eV + Root 2 singlet b2 0.301212360 a.u. 8.1964 eV ---------------------------------------------------------------------------- - Transition Moments X 0.62375 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.82742 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.07817 - - Occ. 4 a1 --- Virt. 9 b1 0.13796 X - Occ. 7 a1 --- Virt. 9 b1 -0.98975 X - Occ. 7 a1 --- Virt. 9 b1 0.08891 Y - Occ. 7 a1 --- Virt. 13 b1 -0.06775 X + Transition Moments X 0.00000 Y -0.62353 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.82673 ZZ 0.00000 + Dipole Oscillator Strength 0.0780723977 + Electric Quadrupole 0.0000004856 + Magnetic Dipole 0.0000056515 + Total Oscillator Strength 0.0780785348 + + sigma_e = 1.3771 Angstrom + sigma_h = 1.1213 Angstrom + |d_h->e| = 0.2150 Angstrom + d_exc = 1.7953 Angstrom + d_CD1 = 0.4707 Angstrom + d_CD2 = -1.0342 Angstrom + d_CD3 = 2.0103 Angstrom + Pearson C.C. = -0.0075 + + Occ. 4 a1 --- Virt. 9 b2 -0.13789 X + Occ. 7 a1 --- Virt. 9 b2 0.98979 X + Occ. 7 a1 --- Virt. 9 b2 -0.08899 Y + Occ. 7 a1 --- Virt. 13 b2 0.06759 X ---------------------------------------------------------------------------- - Root 3 singlet a2 0.366329021 a.u. 9.9683 eV + Root 3 singlet a2 0.366272913 a.u. 9.9668 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000000 + + sigma_e = 1.2386 Angstrom + sigma_h = 0.8952 Angstrom + |d_h->e| = 0.6345 Angstrom + d_exc = 1.6547 Angstrom + d_CD1 = 0.9779 Angstrom + d_CD2 = -0.4323 Angstrom + d_CD3 = 2.2892 Angstrom + Pearson C.C. = 0.0000 + + Occ. 5 b1 --- Virt. 9 b2 -0.70711 X + Occ. 6 b2 --- Virt. 8 b1 0.70711 X + ---------------------------------------------------------------------------- + Root 4 singlet a1 0.383651562 a.u. 10.4397 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.28413 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.28413 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000243 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000243 + + sigma_e = 1.2813 Angstrom + sigma_h = 0.8956 Angstrom + |d_h->e| = 0.6548 Angstrom + d_exc = 1.6987 Angstrom + d_CD1 = 1.0404 Angstrom + d_CD2 = -0.4337 Angstrom + d_CD3 = 2.3535 Angstrom + Pearson C.C. = -0.0056 + + Occ. 5 b1 --- Virt. 8 b1 -0.70695 X + Occ. 6 b2 --- Virt. 9 b2 0.70695 X + ---------------------------------------------------------------------------- + Root 5 singlet a2 0.383651563 a.u. 10.4397 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.28413 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000243 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000243 + + sigma_e = 1.2813 Angstrom + sigma_h = 0.8956 Angstrom + |d_h->e| = 0.6548 Angstrom + d_exc = 1.6987 Angstrom + d_CD1 = 1.0404 Angstrom + d_CD2 = -0.4337 Angstrom + d_CD3 = 2.3535 Angstrom + Pearson C.C. = -0.0056 + + Occ. 5 b1 --- Virt. 9 b2 -0.70695 X + Occ. 6 b2 --- Virt. 8 b1 -0.70695 X + ---------------------------------------------------------------------------- + Root 6 singlet a1 0.393765048 a.u. 10.7149 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.26610 + Transition Moments XX -1.00785 XY 0.00000 XZ 0.00000 + Transition Moments YY -1.00785 YZ 0.00000 ZZ 0.47123 + Dipole Oscillator Strength 0.0185876220 + Electric Quadrupole 0.0000002371 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0185878591 + + sigma_e = 2.5773 Angstrom + sigma_h = 1.0293 Angstrom + |d_h->e| = 1.7572 Angstrom + d_exc = 3.3016 Angstrom + d_CD1 = 3.3053 Angstrom + d_CD2 = -0.0460 Angstrom + d_CD3 = 5.0588 Angstrom + Pearson C.C. = -0.0209 + + Occ. 5 b1 --- Virt. 8 b1 0.07968 X + Occ. 6 b2 --- Virt. 9 b2 0.07968 X + Occ. 7 a1 --- Virt. 10 a1 0.97378 X + Occ. 7 a1 --- Virt. 11 a1 -0.18108 X + ---------------------------------------------------------------------------- + Root 7 singlet b1 0.428907067 a.u. 11.6712 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.49244 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.45809 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 5 b2 --- Virt. 9 b1 0.70711 X - Occ. 6 b1 --- Virt. 8 b2 -0.70711 X + Dipole Oscillator Strength 0.0693386912 + Electric Quadrupole 0.0000000882 + Magnetic Dipole 0.0000000665 + Total Oscillator Strength 0.0693388459 + + sigma_e = 2.9337 Angstrom + sigma_h = 1.0419 Angstrom + |d_h->e| = 0.5572 Angstrom + d_exc = 3.1534 Angstrom + d_CD1 = 2.4490 Angstrom + d_CD2 = -1.4306 Angstrom + d_CD3 = 3.7106 Angstrom + Pearson C.C. = 0.0097 + + Occ. 4 a1 --- Virt. 8 b1 0.08010 X + Occ. 7 a1 --- Virt. 8 b1 -0.05717 X + Occ. 7 a1 --- Virt. 12 b1 0.99480 X ---------------------------------------------------------------------------- - Root 4 singlet a1 0.383697816 a.u. 10.4410 eV + Root 8 singlet b2 0.428907072 a.u. 11.6712 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.28453 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.28453 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 5 b2 --- Virt. 8 b2 0.70695 X - Occ. 6 b1 --- Virt. 9 b1 -0.70695 X + Transition Moments X 0.00000 Y 0.49244 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.45808 ZZ -0.00000 + Dipole Oscillator Strength 0.0693387616 + Electric Quadrupole 0.0000000882 + Magnetic Dipole 0.0000000665 + Total Oscillator Strength 0.0693389163 + + sigma_e = 2.9337 Angstrom + sigma_h = 1.0419 Angstrom + |d_h->e| = 0.5572 Angstrom + d_exc = 3.1534 Angstrom + d_CD1 = 2.4490 Angstrom + d_CD2 = -1.4306 Angstrom + d_CD3 = 3.7106 Angstrom + Pearson C.C. = 0.0097 + + Occ. 4 a1 --- Virt. 9 b2 -0.08010 X + Occ. 7 a1 --- Virt. 9 b2 0.05717 X + Occ. 7 a1 --- Virt. 13 b2 -0.99480 X ---------------------------------------------------------------------------- - Root 5 singlet a2 0.383697821 a.u. 10.4410 eV + Root 9 singlet a1 0.430244665 a.u. 11.7076 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.28453 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 5 b2 --- Virt. 9 b1 -0.70695 X - Occ. 6 b1 --- Virt. 8 b2 -0.70695 X + Transition Moments X 0.00000 Y 0.00000 Z 0.87628 + Transition Moments XX 0.77669 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77669 YZ 0.00000 ZZ 2.77835 + Dipole Oscillator Strength 0.2202462082 + Electric Quadrupole 0.0000005664 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.2202467746 + + sigma_e = 2.4869 Angstrom + sigma_h = 1.0532 Angstrom + |d_h->e| = 1.3428 Angstrom + d_exc = 2.9821 Angstrom + d_CD1 = 2.7764 Angstrom + d_CD2 = -0.4273 Angstrom + d_CD3 = 4.3249 Angstrom + Pearson C.C. = 0.0389 + + Occ. 5 b1 --- Virt. 8 b1 -0.07121 X + Occ. 5 b1 --- Virt. 12 b1 0.05654 X + Occ. 6 b2 --- Virt. 9 b2 -0.07121 X + Occ. 6 b2 --- Virt. 13 b2 0.05654 X + Occ. 7 a1 --- Virt. 10 a1 -0.16289 X + Occ. 7 a1 --- Virt. 11 a1 -0.97440 X ---------------------------------------------------------------------------- - Root 6 singlet a1 0.393832814 a.u. 10.7167 eV + Root 10 singlet b2 0.484352658 a.u. 13.1799 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.26596 - Transition Moments XX -1.00783 XY 0.00000 XZ 0.00000 - Transition Moments YY -1.00783 YZ 0.00000 ZZ 0.47172 - Dipole Oscillator Strength 0.01857 - - Occ. 5 b2 --- Virt. 8 b2 0.07971 X - Occ. 6 b1 --- Virt. 9 b1 0.07971 X - Occ. 7 a1 --- Virt. 10 a1 0.97375 X - Occ. 7 a1 --- Virt. 11 a1 -0.18119 X + Transition Moments X 0.00000 Y -0.54614 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.42889 ZZ 0.00000 + Dipole Oscillator Strength 0.0963131462 + Electric Quadrupole 0.0000001113 + Magnetic Dipole 0.0000005746 + Total Oscillator Strength 0.0963138321 + + sigma_e = 1.4375 Angstrom + sigma_h = 0.9782 Angstrom + |d_h->e| = 0.8382 Angstrom + d_exc = 1.9666 Angstrom + d_CD1 = 1.2975 Angstrom + d_CD2 = -0.3697 Angstrom + d_CD3 = 2.8047 Angstrom + Pearson C.C. = -0.0503 + + Occ. 4 a1 --- Virt. 9 b2 0.96838 X + Occ. 4 a1 --- Virt. 13 b2 0.06511 X + Occ. 5 b1 --- Virt. 18 a2 -0.06869 X + Occ. 6 b2 --- Virt. 10 a1 0.07701 X + Occ. 6 b2 --- Virt. 11 a1 0.05213 X + Occ. 6 b2 --- Virt. 14 a1 -0.05309 X + Occ. 6 b2 --- Virt. 19 a1 0.06869 X + Occ. 7 a1 --- Virt. 9 b2 0.13438 X + Occ. 7 a1 --- Virt. 13 b2 -0.07293 X + Occ. 7 a1 --- Virt. 16 b2 -0.11005 X ---------------------------------------------------------------------------- - Root 7 singlet b2 0.429000638 a.u. 11.6737 eV + Root 11 singlet b1 0.484352658 a.u. 13.1799 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.49215 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.45700 ZZ 0.00000 - Dipole Oscillator Strength 0.06927 - - Occ. 4 a1 --- Virt. 8 b2 -0.08037 X - Occ. 7 a1 --- Virt. 8 b2 0.05727 X - Occ. 7 a1 --- Virt. 12 b2 -0.99477 X + Transition Moments X -0.54614 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.42889 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0963127425 + Electric Quadrupole 0.0000001113 + Magnetic Dipole 0.0000005746 + Total Oscillator Strength 0.0963134284 + + sigma_e = 1.4375 Angstrom + sigma_h = 0.9782 Angstrom + |d_h->e| = 0.8382 Angstrom + d_exc = 1.9666 Angstrom + d_CD1 = 1.2975 Angstrom + d_CD2 = -0.3697 Angstrom + d_CD3 = 2.8047 Angstrom + Pearson C.C. = -0.0503 + + Occ. 4 a1 --- Virt. 8 b1 0.96838 X + Occ. 4 a1 --- Virt. 12 b1 0.06511 X + Occ. 5 b1 --- Virt. 10 a1 0.07701 X + Occ. 5 b1 --- Virt. 11 a1 0.05213 X + Occ. 5 b1 --- Virt. 14 a1 -0.05309 X + Occ. 5 b1 --- Virt. 19 a1 -0.06869 X + Occ. 6 b2 --- Virt. 18 a2 -0.06869 X + Occ. 7 a1 --- Virt. 8 b1 0.13438 X + Occ. 7 a1 --- Virt. 12 b1 -0.07293 X + Occ. 7 a1 --- Virt. 15 b1 -0.11005 X ---------------------------------------------------------------------------- - Root 8 singlet b1 0.429000891 a.u. 11.6737 eV + Root 12 singlet a1 0.491694026 a.u. 13.3797 eV ---------------------------------------------------------------------------- - Transition Moments X -0.49215 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.45700 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.06927 - - Occ. 4 a1 --- Virt. 9 b1 0.08038 X - Occ. 7 a1 --- Virt. 9 b1 -0.05727 X - Occ. 7 a1 --- Virt. 13 b1 0.99477 X - ---------------------------------------------------------------------------- - Root 9 singlet a1 0.430293160 a.u. 11.7089 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.87630 - Transition Moments XX -0.77628 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.77628 YZ 0.00000 ZZ -2.77895 - Dipole Oscillator Strength 0.22028 - - Occ. 5 b2 --- Virt. 8 b2 0.07121 X - Occ. 5 b2 --- Virt. 12 b2 -0.05658 X - Occ. 6 b1 --- Virt. 9 b1 0.07121 X - Occ. 6 b1 --- Virt. 13 b1 -0.05658 X - Occ. 7 a1 --- Virt. 10 a1 0.16299 X - Occ. 7 a1 --- Virt. 11 a1 0.97438 X - ---------------------------------------------------------------------------- - Root 10 singlet b2 0.484381526 a.u. 13.1807 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.54623 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.42923 ZZ 0.00000 - Dipole Oscillator Strength 0.09635 - - Occ. 4 a1 --- Virt. 8 b2 0.96833 X - Occ. 4 a1 --- Virt. 12 b2 0.06521 X - Occ. 5 b2 --- Virt. 10 a1 0.07727 X - Occ. 5 b2 --- Virt. 11 a1 0.05225 X - Occ. 5 b2 --- Virt. 14 a1 -0.05314 X - Occ. 5 b2 --- Virt. 18 a1 0.06870 X - Occ. 6 b1 --- Virt. 19 a2 -0.06870 X - Occ. 7 a1 --- Virt. 8 b2 0.13446 X - Occ. 7 a1 --- Virt. 12 b2 -0.07317 X - Occ. 7 a1 --- Virt. 15 b2 -0.10990 X - ---------------------------------------------------------------------------- - Root 11 singlet b1 0.484381532 a.u. 13.1807 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.54623 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.42923 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.09635 - - Occ. 4 a1 --- Virt. 9 b1 -0.96833 X - Occ. 4 a1 --- Virt. 13 b1 -0.06521 X - Occ. 5 b2 --- Virt. 19 a2 0.06870 X - Occ. 6 b1 --- Virt. 10 a1 -0.07727 X - Occ. 6 b1 --- Virt. 11 a1 -0.05225 X - Occ. 6 b1 --- Virt. 14 a1 0.05314 X - Occ. 6 b1 --- Virt. 18 a1 0.06870 X - Occ. 7 a1 --- Virt. 9 b1 -0.13446 X - Occ. 7 a1 --- Virt. 13 b1 0.07317 X - Occ. 7 a1 --- Virt. 16 b1 0.10990 X - ---------------------------------------------------------------------------- - Root 12 singlet a1 0.491743202 a.u. 13.3810 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.42817 - Transition Moments XX 0.78948 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.78948 YZ 0.00000 ZZ -2.08809 - Dipole Oscillator Strength 0.06010 - - Occ. 4 a1 --- Virt. 10 a1 -0.09759 X - Occ. 5 b2 --- Virt. 8 b2 -0.29986 X - Occ. 5 b2 --- Virt. 12 b2 -0.09393 X - Occ. 5 b2 --- Virt. 15 b2 0.06932 X - Occ. 6 b1 --- Virt. 9 b1 -0.29986 X - Occ. 6 b1 --- Virt. 13 b1 -0.09393 X - Occ. 6 b1 --- Virt. 16 b1 0.06932 X - Occ. 7 a1 --- Virt. 14 a1 -0.88435 X - + Transition Moments X 0.00000 Y -0.00000 Z 0.42675 + Transition Moments XX 0.78912 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.78912 YZ 0.00000 ZZ -2.09034 + Dipole Oscillator Strength 0.0596970945 + Electric Quadrupole 0.0000017495 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0596988441 + + sigma_e = 2.6520 Angstrom + sigma_h = 1.1019 Angstrom + |d_h->e| = 1.0189 Angstrom + d_exc = 3.0841 Angstrom + d_CD1 = 2.5690 Angstrom + d_CD2 = -0.8581 Angstrom + d_CD3 = 4.1029 Angstrom + Pearson C.C. = -0.0387 + + Occ. 4 a1 --- Virt. 10 a1 -0.09719 X + Occ. 5 b1 --- Virt. 8 b1 -0.29904 X + Occ. 5 b1 --- Virt. 12 b1 -0.09355 X + Occ. 5 b1 --- Virt. 15 b1 0.06903 X + Occ. 6 b2 --- Virt. 9 b2 -0.29904 X + Occ. 6 b2 --- Virt. 13 b2 -0.09355 X + Occ. 6 b2 --- Virt. 16 b2 0.06903 X + Occ. 7 a1 --- Virt. 14 a1 -0.88508 X + Target root = 1 Target symmetry = none - Ground state energy = -112.431426891666 - Excitation energy = 0.301391640929 - Excited state energy = -112.130035250737 - - + Ground state energy = -112.431441627323 + Excitation energy = 0.301212359848 + Excited state energy = -112.130229267475 + + stored tddft:energy -112.130229267475 + 12 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 7 8 b2 -0.507 -0.255 6.849 - 2 1 7 9 b1 -0.507 -0.255 6.849 - 3 1 6 8 a2 -0.621 -0.255 9.968 - 4 1 5 8 a1 -0.621 -0.255 9.968 - 5 1 6 9 a1 -0.621 -0.255 9.968 - 6 1 5 9 a2 -0.621 -0.255 9.968 - 7 1 7 10 a1 -0.507 -0.122 10.457 - 8 1 7 11 a1 -0.507 -0.081 11.578 - 9 1 7 12 b2 -0.507 -0.076 11.718 - 10 1 7 13 b1 -0.507 -0.076 11.718 - 11 1 4 8 b2 -0.695 -0.255 11.977 - 12 1 4 9 b1 -0.695 -0.255 11.977 + 1 1 7 8 b1 -0.507 -0.255 6.844 + 2 1 7 9 b2 -0.507 -0.255 6.844 + 3 1 6 8 a2 -0.621 -0.255 9.967 + 4 1 5 8 a1 -0.621 -0.255 9.967 + 5 1 6 9 a1 -0.621 -0.255 9.967 + 6 1 5 9 a2 -0.621 -0.255 9.967 + 7 1 7 10 a1 -0.507 -0.122 10.456 + 8 1 7 11 a1 -0.507 -0.081 11.576 + 9 1 7 12 b1 -0.507 -0.076 11.716 + 10 1 7 13 b2 -0.507 -0.076 11.716 + 11 1 4 8 b1 -0.695 -0.255 11.976 + 12 1 4 9 b2 -0.695 -0.255 11.976 -------------------------------------------------------- Entering Davidson iterations @@ -1000,149 +1413,139 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 12 1 0.10E+00 0.10+100 2.0 - 2 23 1 0.21E-01 0.48E-02 1.8 - 3 45 1 0.75E-02 0.21E-03 3.3 - 4 67 1 0.22E-02 0.18E-04 3.4 - 5 89 3 0.77E-03 0.16E-05 3.4 - 6 107 9 0.18E-03 0.15E-06 2.9 - 7 113 12 0.78E-04 0.68E-08 1.2 + 1 12 1 0.10E+00 0.10+100 1.6 + 2 23 1 0.21E-01 0.48E-02 1.5 + 3 45 1 0.75E-02 0.21E-03 2.7 + 4 67 1 0.22E-02 0.18E-04 2.7 + 5 89 3 0.76E-03 0.16E-05 2.8 + 6 107 9 0.18E-03 0.15E-06 2.3 + 7 113 12 0.78E-04 0.67E-08 1.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -112.431426891666 a.u. - + + Ground state a1 -112.431441627323 a.u. + ---------------------------------------------------------------------------- - Root 1 triplet b2 0.218250395 a.u. 5.9389 eV + Root 1 triplet b1 0.218056286 a.u. 5.9336 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 8 b2 1.00054 X - Occ. 7 a1 --- Virt. 8 b2 0.07123 Y + + Occ. 7 a1 --- Virt. 8 b1 1.00055 X + Occ. 7 a1 --- Virt. 8 b1 0.07130 Y ---------------------------------------------------------------------------- - Root 2 triplet b1 0.218250396 a.u. 5.9389 eV + Root 2 triplet b2 0.218056286 a.u. 5.9336 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 9 b1 -1.00054 X - Occ. 7 a1 --- Virt. 9 b1 -0.07123 Y + + Occ. 7 a1 --- Virt. 9 b2 -1.00055 X + Occ. 7 a1 --- Virt. 9 b2 -0.07130 Y ---------------------------------------------------------------------------- - Root 3 triplet a1 0.312885709 a.u. 8.5141 eV + Root 3 triplet a1 0.312802240 a.u. 8.5118 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 8 b2 0.70646 X - Occ. 5 b2 --- Virt. 8 b2 0.05559 Y - Occ. 6 b1 --- Virt. 9 b1 0.70646 X - Occ. 6 b1 --- Virt. 9 b1 0.05559 Y + + Occ. 5 b1 --- Virt. 8 b1 0.70647 X + Occ. 5 b1 --- Virt. 8 b1 0.05563 Y + Occ. 6 b2 --- Virt. 9 b2 0.70647 X + Occ. 6 b2 --- Virt. 9 b2 0.05563 Y ---------------------------------------------------------------------------- - Root 4 triplet a1 0.341350692 a.u. 9.2886 eV + Root 4 triplet a1 0.341282162 a.u. 9.2868 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 8 b2 0.70691 X - Occ. 6 b1 --- Virt. 9 b1 -0.70691 X + + Occ. 5 b1 --- Virt. 8 b1 -0.70691 X + Occ. 6 b2 --- Virt. 9 b2 0.70691 X ---------------------------------------------------------------------------- - Root 5 triplet a2 0.341350700 a.u. 9.2886 eV + Root 5 triplet a2 0.341282163 a.u. 9.2868 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 9 b1 -0.70691 X - Occ. 6 b1 --- Virt. 8 b2 -0.70691 X + + Occ. 5 b1 --- Virt. 9 b2 -0.70691 X + Occ. 6 b2 --- Virt. 8 b1 -0.70691 X ---------------------------------------------------------------------------- - Root 6 triplet a2 0.366329021 a.u. 9.9683 eV + Root 6 triplet a2 0.366272913 a.u. 9.9668 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 9 b1 0.70711 X - Occ. 6 b1 --- Virt. 8 b2 -0.70711 X + + Occ. 5 b1 --- Virt. 9 b2 -0.70711 X + Occ. 6 b2 --- Virt. 8 b1 0.70711 X ---------------------------------------------------------------------------- - Root 7 triplet a1 0.376314926 a.u. 10.2401 eV + Root 7 triplet a1 0.376254043 a.u. 10.2384 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 10 a1 0.99372 X - Occ. 7 a1 --- Virt. 11 a1 0.09214 X + + Occ. 7 a1 --- Virt. 10 a1 -0.99373 X + Occ. 7 a1 --- Virt. 11 a1 -0.09207 X ---------------------------------------------------------------------------- - Root 8 triplet a1 0.416699739 a.u. 11.3390 eV + Root 8 triplet a1 0.416655480 a.u. 11.3378 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 10 a1 0.09415 X + + Occ. 7 a1 --- Virt. 10 a1 0.09408 X Occ. 7 a1 --- Virt. 11 a1 -0.99389 X ---------------------------------------------------------------------------- - Root 9 triplet b2 0.418575827 a.u. 11.3900 eV + Root 9 triplet b1 0.418520638 a.u. 11.3885 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 8 b2 -0.93589 X - Occ. 7 a1 --- Virt. 8 b2 0.05680 X - Occ. 7 a1 --- Virt. 12 b2 0.34310 X + + Occ. 4 a1 --- Virt. 8 b1 0.93548 X + Occ. 7 a1 --- Virt. 8 b1 -0.05677 X + Occ. 7 a1 --- Virt. 12 b1 -0.34423 X ---------------------------------------------------------------------------- - Root 10 triplet b1 0.418575858 a.u. 11.3900 eV + Root 10 triplet b2 0.418520639 a.u. 11.3885 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 9 b1 -0.93589 X - Occ. 7 a1 --- Virt. 9 b1 0.05680 X - Occ. 7 a1 --- Virt. 13 b1 0.34310 X + + Occ. 4 a1 --- Virt. 9 b2 -0.93548 X + Occ. 7 a1 --- Virt. 9 b2 0.05677 X + Occ. 7 a1 --- Virt. 13 b2 0.34423 X ---------------------------------------------------------------------------- - Root 11 triplet b2 0.426893279 a.u. 11.6164 eV + Root 11 triplet b1 0.426810501 a.u. 11.6141 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 8 b2 -0.34546 X - Occ. 7 a1 --- Virt. 12 b2 -0.93791 X + + Occ. 4 a1 --- Virt. 8 b1 0.34658 X + Occ. 7 a1 --- Virt. 12 b1 0.93751 X ---------------------------------------------------------------------------- - Root 12 triplet b1 0.426893500 a.u. 11.6164 eV + Root 12 triplet b2 0.426810505 a.u. 11.6141 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 9 b1 0.34546 X - Occ. 7 a1 --- Virt. 13 b1 0.93792 X - + + Occ. 4 a1 --- Virt. 9 b2 0.34658 X + Occ. 7 a1 --- Virt. 13 b2 0.93751 X + Target root = 1 Target symmetry = none - Ground state energy = -112.431426891666 - Excitation energy = 0.218250394971 - Excited state energy = -112.213176496695 - - - Task times cpu: 42.3s wall: 53.3s - + Ground state energy = -112.431441627323 + Excitation energy = 0.218056285701 + Excited state energy = -112.213385341622 + + stored tddft:energy -112.213385341622 + Task times cpu: 39.1s wall: 39.1s + + 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: 2365 2365 6.74e+05 1.43e+05 8.87e+04 968 0 540 -number of processes/call 1.03e+00 1.10e+00 1.04e+00 1.00e+00 0.00e+00 -bytes total: 5.62e+08 5.62e+07 1.76e+08 4.10e+06 0.00e+00 4.32e+03 -bytes remote: 1.06e+08 4.78e+06 9.58e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 11838936 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1151,43 +1554,65 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 24 50 + maximum number of blocks 22 60 current total bytes 0 0 - maximum total bytes 2080496 22511528 - maximum total K-bytes 2081 22512 + maximum total bytes 2604480 22511544 + maximum total K-bytes 2605 22512 maximum total M-bytes 3 23 - - + + 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 & CONTRIBUTORS - ---------------------- + 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, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, - 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. + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 42.3s wall: 53.5s + Total times cpu: 39.3s wall: 39.3s From ebba1b429c434f38ce89508c50d51a74cde57927 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 26 Jan 2026 17:01:38 -0800 Subject: [PATCH 3/3] fix conditional syntax --- .github/workflows/github_actions.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index b49e1fd632..dbf995cfad 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -520,6 +520,6 @@ jobs: run: | ./travis/run_qas.sh - name: Check if QA testing has failed - if: ${{ failure() }} && steps.qa_test.outcome == 'failure' + if: ${{ failure() && steps.qa_test.outcome == 'failure' }} run: | ./travis/check_qas.sh