From afa94277450dbfa17d0464efc66584e1df8c79fa Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 12:58:21 -0700 Subject: [PATCH 1/6] pol check leads to wrong symmetry --- src/nwdft/lr_tddft/tddft_analysis.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F index e1ec4d916c..0fe4880fa5 100644 --- a/src/nwdft/lr_tddft/tddft_analysis.F +++ b/src/nwdft/lr_tddft/tddft_analysis.F @@ -791,7 +791,7 @@ c enddo endif ! nov(i) check enddo - if (pol.lt.1) then + if (pol.gt.0) then jsym=ieor(isym-1,int_mb(k_irs(pol)+occ-1)-1)+1 jsym=ieor(jsym-1,int_mb(k_irs(pol)+vir-1)-1)+1 call sym_irrepname(geom,jsym,oname) From a71d987837c20a8bc86acaf56b8371284a4ecc08 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 14:53:46 -0700 Subject: [PATCH 2/6] Parse symmetry labels in TDDFT QA tests --- QA/nwparse.pl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/QA/nwparse.pl b/QA/nwparse.pl index 3b6929a329..003be7036d 100644 --- a/QA/nwparse.pl +++ b/QA/nwparse.pl @@ -245,11 +245,11 @@ foreach $filename (@FILES_TO_PARSE) { print "debug:number : $num_line_tokens \n"; } if (! $quiet) { - printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; + printf "%s %d %s %s", @line_tokens[0], @line_tokens[1], @line_tokens[2], @line_tokens[3]; printf "% 0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5]; printf "% 0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7]; } - printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; + printf FILE_OUTPUT "%s %d %s %s", @line_tokens[0], @line_tokens[1], @line_tokens[2], @line_tokens[3]; printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5]; printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7]; } @@ -262,11 +262,11 @@ foreach $filename (@FILES_TO_PARSE) { print "debug:number : $num_line_tokens \n"; } if (! $quiet) { - printf "%s %d", @line_tokens[0], @line_tokens[1]; + printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; printf "% 0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4]; printf "% 0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6]; } - printf FILE_OUTPUT "%s %d", @line_tokens[0], @line_tokens[1]; + printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4]; printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6]; } From 9296181d97dd990e801d3343506b08481d426fce Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 16:52:44 -0700 Subject: [PATCH 3/6] QA test output was produced with buggy version --- QA/tests/ritddft_h2o/ritddft_h2o.out | 912 ++++++++++++++------------- 1 file changed, 471 insertions(+), 441 deletions(-) diff --git a/QA/tests/ritddft_h2o/ritddft_h2o.out b/QA/tests/ritddft_h2o/ritddft_h2o.out index 36f7b2d79d..f7d3bce2f7 100644 --- a/QA/tests/ritddft_h2o/ritddft_h2o.out +++ b/QA/tests/ritddft_h2o/ritddft_h2o.out @@ -1,27 +1,27 @@ - argument 1 = ri-tddft_h2o.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = ritddft_h2o.nw + NWChem w/ OpenMP: maximum threads = 8 - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -37,21 +37,21 @@ Job information --------------- - hostname = dmejiar-VirtualBox + hostname = WE41476 program = nwchem - date = Wed Jan 26 13:03:53 2022 + date = Wed Jul 12 16:35:11 2023 - compiled = Wed_Jan_26_13:03:43_2022 - source = /home/dmejiar/Software/nwchem_intel_master - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3214-g926242d147 + compiled = Wed_Jul_12_16:28:54_2023 + source = /Users/meji656/Sources/nwchem_bse + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4850-g011c901253 ga revision = 5.8.0 use scalapack = T - input = ri-tddft_h2o.nw - prefix = h2o. - data base = ./h2o.db + input = ritddft_h2o.nw + prefix = ritddft_h2o. + data base = ./ritddft_h2o.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -69,19 +69,19 @@ Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - - B3LYP/6-31G* H2O - ---------------- + + + BLYP/6-31G* H2O + --------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -91,27 +91,27 @@ ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11920704 2 H 1.0000 0.75933475 0.00000000 -0.47682817 3 H 1.0000 -0.75933475 0.00000000 -0.47682817 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1194413826 @@ -120,33 +120,33 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.96532 2 Stretch 1 3 0.96532 3 Bend 2 1 3 103.74015 - - + + XYZ format geometry ------------------- 3 @@ -154,7 +154,7 @@ O 0.00000000 0.00000000 0.11920704 H 0.75933475 0.00000000 -0.47682817 H -0.75933475 0.00000000 -0.47682817 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -198,14 +198,14 @@ * Weigend Coulomb Fitting on all atoms - + NWChem DFT Module ----------------- - - - B3LYP/6-31G* H2O - - + + + BLYP/6-31G* H2O + + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) @@ -218,21 +218,21 @@ 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -240,9 +240,9 @@ 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -266,38 +266,38 @@ 1 S 5.78366425E+01 3.608024 1 S 2.43864983E+01 2.373787 1 S 1.06622662E+01 0.048941 - + 2 S 4.80704370E+00 1.000000 - + 3 S 2.22107700E+00 1.000000 - + 4 S 1.04477950E+00 1.000000 - + 5 S 4.96842500E-01 1.000000 - + 6 S 2.37138400E-01 1.000000 - + 7 P 6.42613382E+01 -0.012666 7 P 1.63006076E+01 -0.037874 - + 8 P 4.35505420E+00 1.000000 - + 9 P 1.20195540E+00 1.000000 - + 10 P 3.35419600E-01 1.000000 - + 11 D 9.21466110E+00 -0.059791 11 D 2.84352510E+00 -0.084672 - + 12 D 9.95575900E-01 1.000000 - + 13 D 3.64944100E-01 1.000000 - + 14 F 2.64201150E+00 1.000000 14 F 7.34561300E-01 1.000000 - + 15 G 1.39310000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -305,16 +305,16 @@ 1 S 1.56752927E+01 0.018689 1 S 3.60635780E+00 0.063167 1 S 1.20800160E+00 0.120461 - + 2 S 4.72679400E-01 1.000000 - + 3 S 2.01810000E-01 1.000000 - + 4 P 2.02813650E+00 1.000000 4 P 5.35873000E-01 1.000000 - + 5 D 2.21651240E+00 1.000000 - + Summary of "cd basis" -> "cd basis" (spherical) @@ -337,14 +337,14 @@ Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -365,12 +365,12 @@ Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -383,7 +383,7 @@ Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -398,7 +398,7 @@ dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -407,12 +407,12 @@ XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -421,109 +421,110 @@ 2-e energy = 36.589689 HOMO = -0.467882 LUMO = 0.112436 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Time after variat. SCF: 0.1 - + + WARNING: movecs_in_org=atomic not equal to movecs_in=./ritddft_h2o.movecs + Time after variat. SCF: 0.2 + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 25631. This is reduced with Schwarz screening to: 21087. - Incore requires a per proc buffer size of: 16544. + Incore requires a per proc buffer size of: 21088. Minimum dble words available (all nodes) is: 52419548 - This is reduced (for later use) to: 52231435 - proc 0 Suggested buffer size is: 16544 - Max Suggested buffer size is: 16544 + This is reduced (for later use) to: 52228908 + proc 0 Suggested buffer size is: 21088 + Max Suggested buffer size is: 21088 no. integral batches is: 1000 - 0.017 MW buffer allocated for incore 3-center + 0.021 MW buffer allocated for incore 3-center 2e- integral storage on stack. Time prior to 1st pass: 0.2 - Grid_pts file = ./h2o.gridpts.0 + Grid_pts file = ./ritddft_h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 103909 + Max. records in memory = 23 Max. recs in file = 374791 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.06 26057828 - Stack Space remaining (MW): 26.20 26196572 + Heap Space remaining (MW): 25.92 25922644 + Stack Space remaining (MW): 26.19 26192028 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3481994584 -8.55D+01 5.57D-02 4.10D-01 0.2 - d= 0,ls=0.0,diis 2 -76.3151441696 3.31D-02 3.15D-02 7.82D-01 0.3 - d= 0,ls=0.0,diis 3 -76.3860643246 -7.09D-02 3.79D-03 2.54D-02 0.4 - d= 0,ls=0.0,diis 4 -76.3882627090 -2.20D-03 5.13D-04 2.45D-04 0.4 - d= 0,ls=0.0,diis 5 -76.3882876850 -2.50D-05 3.58D-05 3.61D-07 0.4 - d= 0,ls=0.0,diis 6 -76.3882877361 -5.11D-08 3.25D-06 1.06D-08 0.5 + d= 0,ls=0.0,diis 1 -76.3481994582 -8.55D+01 5.57D-02 4.10D-01 0.4 + d= 0,ls=0.0,diis 2 -76.3151441730 3.31D-02 3.15D-02 7.82D-01 0.4 + d= 0,ls=0.0,diis 3 -76.3860643239 -7.09D-02 3.79D-03 2.54D-02 0.5 + d= 0,ls=0.0,diis 4 -76.3882627091 -2.20D-03 5.13D-04 2.45D-04 0.5 + d= 0,ls=0.0,diis 5 -76.3882876851 -2.50D-05 3.58D-05 3.61D-07 0.6 + d= 0,ls=0.0,diis 6 -76.3882877361 -5.11D-08 3.25D-06 1.06D-08 0.6 - Total DFT energy = -76.388287736057 - One electron energy = -122.976410286073 - Coulomb energy = 46.792865278795 - Exchange-Corr. energy = -9.324184111330 + Total DFT energy = -76.388287736147 + One electron energy = -122.976410282320 + Coulomb energy = 46.792865274559 + Exchange-Corr. energy = -9.324184110938 Nuclear repulsion energy = 9.119441382552 - Numeric. integr. density = 10.000001114371 + Numeric. integr. density = 10.000001114461 + + Total iterative time = 0.4s - Total iterative time = 0.3s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878374D+01 Symmetry=a1 - MO Center= -1.1D-13, -1.7D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= 5.4D-15, 2.4D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992563 1 O s 2 0.027253 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.008774D-01 Symmetry=a1 - MO Center= -1.8D-10, -1.2D-12, -9.9D-02, r^2= 5.0D-01 + MO Center= -4.1D-11, -1.2D-12, -9.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466992 1 O s 6 0.435159 1 O s 1 -0.208835 1 O s 16 0.143516 2 H s 18 0.143516 3 H s 5 -0.139164 1 O pz 9 -0.062392 1 O pz - + Vector 3 Occ=2.000000D+00 E=-4.584791D-01 Symmetry=b1 - MO Center= 1.3D-10, -2.0D-13, -1.1D-01, r^2= 7.9D-01 + MO Center= 8.4D-11, -2.4D-13, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.519813 1 O px 7 0.256367 1 O px 16 0.240621 2 H s 18 -0.240621 3 H s 17 0.151405 2 H s 19 -0.151405 3 H s 12 -0.066515 1 O dxz - + Vector 4 Occ=2.000000D+00 E=-3.081121D-01 Symmetry=a1 - MO Center= -7.3D-11, -1.1D-12, 2.1D-01, r^2= 7.0D-01 + MO Center= 9.4D-12, -7.0D-13, 2.1D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550018 1 O pz 6 0.441317 1 O s @@ -531,16 +532,16 @@ 16 -0.143969 2 H s 18 -0.143969 3 H s 17 -0.123648 2 H s 19 -0.123648 3 H s 1 -0.092849 1 O s 15 -0.054623 1 O dzz - + Vector 5 Occ=2.000000D+00 E=-2.250569D-01 Symmetry=b2 - MO Center= -1.9D-11, 1.8D-12, 9.8D-02, r^2= 5.9D-01 + MO Center= 2.2D-12, 1.9D-12, 9.8D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645196 1 O py 8 0.505363 1 O py 14 -0.061977 1 O dyz - + Vector 6 Occ=0.000000D+00 E= 3.643892D-02 Symmetry=a1 - MO Center= -1.0D-09, -5.7D-13, -6.1D-01, r^2= 2.4D+00 + MO Center= 1.7D-10, -1.9D-13, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.237453 1 O s 17 -0.957010 2 H s @@ -548,27 +549,27 @@ 5 -0.295880 1 O pz 2 0.131674 1 O s 16 -0.105421 2 H s 18 -0.105421 3 H s 1 -0.100973 1 O s 13 -0.056974 1 O dyy - + Vector 7 Occ=0.000000D+00 E= 1.199179D-01 Symmetry=b1 - MO Center= 1.1D-09, -3.7D-14, -5.5D-01, r^2= 2.4D+00 + MO Center= -2.4D-10, -1.7D-14, -5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.258723 2 H s 19 -1.258723 3 H s 7 -0.742295 1 O px 3 -0.434073 1 O px 16 0.119053 2 H s 18 -0.119053 3 H s 12 0.031772 1 O dxz - + Vector 8 Occ=0.000000D+00 E= 7.252432D-01 Symmetry=b1 - MO Center= -1.0D-09, -4.2D-14, -1.7D-01, r^2= 1.6D+00 + MO Center= 4.7D-10, 1.6D-13, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.840631 2 H s 18 -0.840631 3 H s 17 -0.689314 2 H s 19 0.689314 3 H s 7 -0.389875 1 O px 12 -0.335980 1 O dxz 3 -0.190333 1 O px - + Vector 9 Occ=0.000000D+00 E= 8.016614D-01 Symmetry=a1 - MO Center= 9.4D-10, 3.2D-13, -1.6D-01, r^2= 1.3D+00 + MO Center= -4.0D-10, -2.6D-12, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741921 1 O pz 16 0.678755 2 H s @@ -576,16 +577,16 @@ 19 -0.550336 3 H s 9 -0.451663 1 O pz 10 0.152292 1 O dxx 6 0.107095 1 O s 2 -0.101101 1 O s 13 -0.100058 1 O dyy - + Vector 10 Occ=0.000000D+00 E= 8.355048D-01 Symmetry=b2 - MO Center= -1.3D-12, -1.0D-11, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.1D-14, 1.1D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.038940 1 O py 4 0.959019 1 O py 14 0.028927 1 O dyz - + Vector 11 Occ=0.000000D+00 E= 8.481630D-01 Symmetry=a1 - MO Center= -2.1D-10, 8.5D-12, 2.6D-01, r^2= 1.5D+00 + MO Center= 6.5D-12, 5.8D-13, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.328606 1 O s 9 0.827080 1 O pz @@ -593,17 +594,17 @@ 16 0.519331 2 H s 18 0.519331 3 H s 17 -0.391407 2 H s 19 -0.391407 3 H s 13 -0.320835 1 O dyy 15 -0.263202 1 O dzz - + Vector 12 Occ=0.000000D+00 E= 1.005367D+00 Symmetry=b1 - MO Center= 2.9D-10, -1.4D-22, 1.1D-01, r^2= 1.5D+00 + MO Center= -4.7D-11, -1.5D-23, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.653027 1 O px 3 -0.976215 1 O px 17 -0.937817 2 H s 19 0.937817 3 H s 12 0.036368 1 O dxz - + Vector 13 Occ=0.000000D+00 E= 1.147605D+00 Symmetry=a1 - MO Center= -3.5D-12, 1.9D-12, -3.6D-01, r^2= 1.4D+00 + MO Center= 7.2D-12, 9.4D-13, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.621801 1 O s 2 -1.473352 1 O s @@ -611,9 +612,9 @@ 19 -0.782275 3 H s 10 -0.657813 1 O dxx 15 -0.388927 1 O dzz 5 0.377448 1 O pz 16 -0.349651 2 H s 18 -0.349651 3 H s - + Vector 14 Occ=0.000000D+00 E= 1.670951D+00 Symmetry=a1 - MO Center= 1.0D-11, 6.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -1.4D-12, -3.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007441 1 O dzz 10 -0.594433 1 O dxx @@ -621,21 +622,21 @@ 9 0.147825 1 O pz 2 0.094078 1 O s 16 0.084183 2 H s 18 0.084183 3 H s 17 0.044669 2 H s 19 0.044669 3 H s - + Vector 15 Occ=0.000000D+00 E= 1.688126D+00 Symmetry=a2 - MO Center= 1.9D-11, 2.3D-13, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.9D-12, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + Vector 16 Occ=0.000000D+00 E= 1.722208D+00 Symmetry=b2 - MO Center= 8.0D-13, 1.8D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= 7.6D-13, 7.8D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730700 1 O dyz 8 0.035462 1 O py - + Vector 17 Occ=0.000000D+00 E= 2.217443D+00 Symmetry=a1 - MO Center= 2.3D-11, 2.1D-13, 3.2D-03, r^2= 8.3D-01 + MO Center= -1.3D-11, 1.6D-13, 3.2D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.551053 1 O s 13 -1.130940 1 O dyy @@ -643,18 +644,18 @@ 9 -0.744046 1 O pz 10 0.740561 1 O dxx 2 -0.520281 1 O s 17 -0.145808 2 H s 19 -0.145808 3 H s 15 0.072180 1 O dzz - + Vector 18 Occ=0.000000D+00 E= 2.510041D+00 Symmetry=b1 - MO Center= 1.5D-11, 5.1D-14, 6.5D-02, r^2= 8.6D-01 + MO Center= -8.3D-12, 1.1D-13, 6.5D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.210722 1 O dxz 16 0.928341 2 H s 18 -0.928341 3 H s 7 -0.852386 1 O px 17 -0.046642 2 H s 19 0.046642 3 H s 3 0.035186 1 O px - + Vector 19 Occ=0.000000D+00 E= 3.464582D+00 Symmetry=a1 - MO Center= 4.3D-13, -4.9D-14, 1.2D-01, r^2= 1.0D+00 + MO Center= 1.9D-12, 1.1D-13, 1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.720772 1 O s 13 -1.583571 1 O dyy @@ -662,7 +663,7 @@ 17 -0.562055 2 H s 19 -0.562055 3 H s 1 -0.468722 1 O s 9 -0.337175 1 O pz 2 0.272631 1 O s 5 0.117606 1 O pz - + center of mass -------------- @@ -673,32 +674,32 @@ 2.270969023714 0.000000000000 0.000000000000 0.000000000000 6.421267634361 0.000000000000 0.000000000000 0.000000000000 4.150298610647 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + + 1 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 -0.795438 -0.397719 -0.397719 0.000000 - + 2 2 0 0 -3.247208 -3.682641 -3.682641 4.118075 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 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.350722 -2.675361 -2.675361 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.478893 -3.254366 -3.254366 2.029839 - + NWChem TDDFT Module ------------------- - - - B3LYP/6-31G* H2O - - + + + BLYP/6-31G* H2O + + General Information ------------------- No. of orbitals : 38 @@ -713,12 +714,12 @@ Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-07 - + XC Information -------------- Becke 1988 Exchange Functional 1.00 Lee-Yang-Parr Correlation Functional 1.00 - + TDDFT Information ----------------- Calculation type : TDDFT @@ -734,16 +735,16 @@ Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 - + Memory Information ------------------ - Available GA space size is 104857239 doubles + Available GA space size is 52428439 doubles Available MA space size is 52419700 doubles Length of a trial vector is 70 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2302004 doubles Estimated peak MA usage is 282000 doubles - + 20 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -775,40 +776,42 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 20 0 0.66E+00 0.10+100 0.4 - 2 40 2 0.64E-01 0.20E+00 0.5 - 3 70 20 0.12E-08 0.82E-02 0.7 + 1 20 0 0.66E+00 0.10+100 1.3 + 2 40 2 0.64E-01 0.20E+00 1.3 + 3 70 20 0.12E-08 0.82E-02 1.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -76.388287736057 a.u. - + + Ground state a1 -76.388287736147 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a1 0.273881421 a.u. 7.4527 eV + Root 1 singlet b2 0.273881421 a.u. 7.4527 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.26491 Z 0.00000 + Transition Moments X 0.00000 Y -0.26491 Z -0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.06048 ZZ -0.00000 + Transition Moments YY 0.00000 YZ 0.06048 ZZ -0.00000 Dipole Oscillator Strength 0.0128137036 Electric Quadrupole 0.0000000004 Magnetic Dipole 0.0000001323 Total Oscillator Strength 0.0128138362 - + Occ. 5 b2 --- Virt. 6 a1 -1.00003 X + b2 ---------------------------------------------------------------------------- - Root 2 singlet b2 0.350385000 a.u. 9.5345 eV + Root 2 singlet a2 0.350385000 a.u. 9.5345 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.22711 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 0.22711 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000118 Magnetic Dipole 0.0000003524 Total Oscillator Strength 0.0000003643 - - Occ. 5 b2 --- Virt. 7 b1 0.99999 X + + Occ. 5 b2 --- Virt. 7 b1 -0.99999 X + b2 ---------------------------------------------------------------------------- - Root 3 singlet b2 0.366655722 a.u. 9.9772 eV + Root 3 singlet a1 0.366655722 a.u. 9.9772 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z -0.60853 Transition Moments XX 0.66122 XY -0.00000 XZ 0.00000 @@ -817,46 +820,49 @@ Electric Quadrupole 0.0000000211 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0905161616 - + Occ. 3 b1 --- Virt. 7 b1 0.11959 X Occ. 4 a1 --- Virt. 6 a1 -0.99242 X + b2 ---------------------------------------------------------------------------- - Root 4 singlet b2 0.449805749 a.u. 12.2398 eV + Root 4 singlet b1 0.449805749 a.u. 12.2398 eV ---------------------------------------------------------------------------- - Transition Moments X 0.48729 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.59345 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 0.48729 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.59345 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0712033691 Electric Quadrupole 0.0000001707 Magnetic Dipole 0.0000005931 - Total Oscillator Strength 0.0712041329 - + Total Oscillator Strength 0.0712041328 + Occ. 3 b1 --- Virt. 6 a1 -0.19562 X Occ. 4 a1 --- Virt. 7 b1 0.97926 X + b2 ---------------------------------------------------------------------------- - Root 5 singlet b2 0.523990295 a.u. 14.2585 eV + Root 5 singlet b1 0.523990296 a.u. 14.2585 eV ---------------------------------------------------------------------------- - Transition Moments X -1.04904 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.95625 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 1.04904 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.95625 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.3844297456 Electric Quadrupole 0.0000007006 Magnetic Dipole 0.0000000318 Total Oscillator Strength 0.3844304780 - - Occ. 3 b1 --- Virt. 6 a1 -0.97946 X - Occ. 4 a1 --- Virt. 7 b1 -0.19411 X + + Occ. 3 b1 --- Virt. 6 a1 0.97946 X + Occ. 4 a1 --- Virt. 7 b1 0.19411 X + b2 ---------------------------------------------------------------------------- - Root 6 singlet b2 0.641497904 a.u. 17.4561 eV + Root 6 singlet a1 0.641497904 a.u. 17.4561 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z -0.68368 Transition Moments XX 1.88345 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.08181 YZ -0.00000 ZZ 0.58686 + Transition Moments YY 0.08181 YZ 0.00000 ZZ 0.58686 Dipole Oscillator Strength 0.1998964304 Electric Quadrupole 0.0000012142 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.1998976446 - + Occ. 2 a1 --- Virt. 6 a1 -0.10741 X Occ. 3 b1 --- Virt. 7 b1 -0.97573 X Occ. 3 b1 --- Virt. 7 b1 0.05047 Y @@ -865,163 +871,174 @@ Occ. 4 a1 --- Virt. 9 a1 -0.07697 X Occ. 4 a1 --- Virt. 11 a1 0.06023 X Occ. 5 b2 --- Virt. 10 b2 -0.12211 X + b2 ---------------------------------------------------------------------------- - Root 7 singlet b2 0.951937544 a.u. 25.9035 eV + Root 7 singlet a2 0.951937544 a.u. 25.9035 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.48888 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments XX -0.00000 XY 0.48888 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000010979 Magnetic Dipole 0.0000007478 Total Oscillator Strength 0.0000018457 - - Occ. 5 b2 --- Virt. 8 b1 -0.99994 X + + Occ. 5 b2 --- Virt. 8 b1 0.99994 X + b2 ---------------------------------------------------------------------------- - Root 8 singlet b2 0.975222014 a.u. 26.5372 eV + Root 8 singlet a1 0.975222014 a.u. 26.5372 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.24857 - Transition Moments XX 0.88163 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.18452 YZ 0.00000 ZZ 0.48685 + Transition Moments X 0.00000 Y 0.00000 Z 0.24857 + Transition Moments XX -0.88163 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.18452 YZ 0.00000 ZZ -0.48685 Dipole Oscillator Strength 0.0401718579 Electric Quadrupole 0.0000014350 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0401732929 - - Occ. 2 a1 --- Virt. 6 a1 0.95263 X - Occ. 3 b1 --- Virt. 7 b1 -0.06155 X - Occ. 4 a1 --- Virt. 9 a1 -0.08822 X - Occ. 5 b2 --- Virt. 10 b2 -0.27451 X + + Occ. 2 a1 --- Virt. 6 a1 -0.95263 X + Occ. 3 b1 --- Virt. 7 b1 0.06155 X + Occ. 4 a1 --- Virt. 9 a1 0.08822 X + Occ. 5 b2 --- Virt. 10 b2 0.27451 X + b2 ---------------------------------------------------------------------------- Root 9 singlet b2 1.041191099 a.u. 28.3323 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.41057 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.34589 ZZ -0.00000 - Dipole Oscillator Strength 0.1170101340 + Transition Moments X 0.00000 Y 0.41057 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.34589 ZZ 0.00000 + Dipole Oscillator Strength 0.1170101339 Electric Quadrupole 0.0000007191 Magnetic Dipole 0.0000003735 Total Oscillator Strength 0.1170112266 - - Occ. 5 b2 --- Virt. 9 a1 -0.96228 X - Occ. 5 b2 --- Virt. 11 a1 0.26546 X + + Occ. 5 b2 --- Virt. 9 a1 0.96228 X + Occ. 5 b2 --- Virt. 11 a1 -0.26546 X + b2 ---------------------------------------------------------------------------- - Root 10 singlet b2 1.043122816 a.u. 28.3848 eV + Root 10 singlet b1 1.043122816 a.u. 28.3848 eV ---------------------------------------------------------------------------- - Transition Moments X 0.41568 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.41345 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.1201595379 + Transition Moments X -0.41568 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.41345 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1201595380 Electric Quadrupole 0.0000010332 Magnetic Dipole 0.0000012374 - Total Oscillator Strength 0.1201618085 - - Occ. 2 a1 --- Virt. 7 b1 -0.88952 X - Occ. 3 b1 --- Virt. 9 a1 0.07560 X - Occ. 3 b1 --- Virt. 11 a1 0.05716 X - Occ. 4 a1 --- Virt. 8 b1 0.44384 X + Total Oscillator Strength 0.1201618086 + + Occ. 2 a1 --- Virt. 7 b1 0.88952 X + Occ. 3 b1 --- Virt. 9 a1 -0.07560 X + Occ. 3 b1 --- Virt. 11 a1 -0.05716 X + Occ. 4 a1 --- Virt. 8 b1 -0.44384 X + b2 ---------------------------------------------------------------------------- - Root 11 singlet b2 1.086705534 a.u. 29.5708 eV + Root 11 singlet b1 1.086705534 a.u. 29.5708 eV ---------------------------------------------------------------------------- - Transition Moments X 0.26748 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.61044 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0518341066 + Transition Moments X 0.26748 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.61044 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0518341065 Electric Quadrupole 0.0000025465 Magnetic Dipole 0.0000016783 - Total Oscillator Strength 0.0518383314 - + Total Oscillator Strength 0.0518383313 + Occ. 2 a1 --- Virt. 7 b1 0.44914 X Occ. 3 b1 --- Virt. 9 a1 0.16831 X Occ. 3 b1 --- Virt. 11 a1 0.05685 X Occ. 3 b1 --- Virt. 13 a1 -0.05341 X Occ. 4 a1 --- Virt. 8 b1 0.86873 X Occ. 5 b2 --- Virt. 15 a2 0.07542 X + b2 ---------------------------------------------------------------------------- Root 12 singlet b2 1.093012192 a.u. 29.7424 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.08188 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments X -0.00000 Y 0.08188 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 Transition Moments YY 0.00000 YZ -0.39322 ZZ -0.00000 Dipole Oscillator Strength 0.0048854940 Electric Quadrupole 0.0000010752 Magnetic Dipole 0.0000003571 Total Oscillator Strength 0.0048869263 - + Occ. 4 a1 --- Virt. 10 b2 0.18230 X Occ. 5 b2 --- Virt. 9 a1 0.25436 X Occ. 5 b2 --- Virt. 11 a1 0.94738 X + b2 ---------------------------------------------------------------------------- - Root 13 singlet b2 1.099483256 a.u. 29.9185 eV + Root 13 singlet a1 1.099483256 a.u. 29.9185 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.21682 - Transition Moments XX 0.11801 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.92422 YZ 0.00000 ZZ -0.26205 - Dipole Oscillator Strength 0.0344596293 + Transition Moments X -0.00000 Y -0.00000 Z 0.21682 + Transition Moments XX -0.11801 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.92422 YZ -0.00000 ZZ 0.26205 + Dipole Oscillator Strength 0.0344596294 Electric Quadrupole 0.0000025971 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0344622265 - - Occ. 2 a1 --- Virt. 6 a1 0.11944 X - Occ. 3 b1 --- Virt. 8 b1 -0.07346 X - Occ. 4 a1 --- Virt. 9 a1 -0.69646 X - Occ. 4 a1 --- Virt. 11 a1 0.20765 X - Occ. 5 b2 --- Virt. 10 b2 0.66957 X + + Occ. 2 a1 --- Virt. 6 a1 -0.11944 X + Occ. 3 b1 --- Virt. 8 b1 0.07346 X + Occ. 4 a1 --- Virt. 9 a1 0.69646 X + Occ. 4 a1 --- Virt. 11 a1 -0.20765 X + Occ. 5 b2 --- Virt. 10 b2 -0.66957 X + b2 ---------------------------------------------------------------------------- - Root 14 singlet b2 1.147215215 a.u. 31.2173 eV + Root 14 singlet a1 1.147215215 a.u. 31.2173 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.08694 - Transition Moments XX -0.39245 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.34196 YZ 0.00000 ZZ 0.69461 + Transition Moments X -0.00000 Y 0.00000 Z -0.08694 + Transition Moments XX 0.39245 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.34196 YZ 0.00000 ZZ -0.69461 Dipole Oscillator Strength 0.0057813550 Electric Quadrupole 0.0000030268 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0057843818 - - Occ. 2 a1 --- Virt. 6 a1 -0.13805 X - Occ. 2 a1 --- Virt. 9 a1 -0.05075 X - Occ. 3 b1 --- Virt. 8 b1 -0.19445 X - Occ. 3 b1 --- Virt. 12 b1 -0.08430 X - Occ. 4 a1 --- Virt. 9 a1 -0.54562 X - Occ. 4 a1 --- Virt. 11 a1 -0.72409 X - Occ. 5 b2 --- Virt. 10 b2 -0.33004 X + + Occ. 2 a1 --- Virt. 6 a1 0.13805 X + Occ. 2 a1 --- Virt. 9 a1 0.05075 X + Occ. 3 b1 --- Virt. 8 b1 0.19445 X + Occ. 3 b1 --- Virt. 12 b1 0.08430 X + Occ. 4 a1 --- Virt. 9 a1 0.54562 X + Occ. 4 a1 --- Virt. 11 a1 0.72409 X + Occ. 5 b2 --- Virt. 10 b2 0.33004 X + b2 ---------------------------------------------------------------------------- Root 15 singlet b2 1.151826104 a.u. 31.3428 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.02380 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.68294 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.02380 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.68294 ZZ 0.00000 Dipole Oscillator Strength 0.0004349301 Electric Quadrupole 0.0000037954 Magnetic Dipole 0.0000001160 Total Oscillator Strength 0.0004388415 - + Occ. 4 a1 --- Virt. 10 b2 0.98249 X Occ. 5 b2 --- Virt. 9 a1 -0.06545 X Occ. 5 b2 --- Virt. 11 a1 -0.16856 X + b2 ---------------------------------------------------------------------------- - Root 16 singlet b2 1.228406879 a.u. 33.4267 eV + Root 16 singlet a2 1.228406879 a.u. 33.4267 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.41782 XZ 0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.41782 XZ -0.00000 Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000017232 Magnetic Dipole 0.0000000035 Total Oscillator Strength 0.0000017267 - - Occ. 5 b2 --- Virt. 12 b1 -0.99998 X + + Occ. 5 b2 --- Virt. 12 b1 0.99998 X + b2 ---------------------------------------------------------------------------- - Root 17 singlet b2 1.256380699 a.u. 34.1879 eV + Root 17 singlet a1 1.256380699 a.u. 34.1879 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.51183 + Transition Moments X 0.00000 Y -0.00000 Z -0.51183 Transition Moments XX -0.69894 XY -0.00000 XZ 0.00000 Transition Moments YY -0.76659 YZ 0.00000 ZZ -0.60957 - Dipole Oscillator Strength 0.2194211954 + Dipole Oscillator Strength 0.2194211956 Electric Quadrupole 0.0000000655 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2194212609 - + Total Oscillator Strength 0.2194212611 + Occ. 2 a1 --- Virt. 6 a1 -0.06124 X Occ. 3 b1 --- Virt. 8 b1 -0.93698 X Occ. 3 b1 --- Virt. 12 b1 -0.05080 X @@ -1029,55 +1046,59 @@ Occ. 4 a1 --- Virt. 14 a1 -0.06972 X Occ. 5 b2 --- Virt. 10 b2 -0.12963 X Occ. 5 b2 --- Virt. 16 b2 -0.07186 X + b2 ---------------------------------------------------------------------------- - Root 18 singlet b2 1.287690109 a.u. 35.0398 eV + Root 18 singlet b1 1.287690109 a.u. 35.0398 eV ---------------------------------------------------------------------------- - Transition Moments X 0.03178 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.51143 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X -0.03178 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.51143 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0008670243 Electric Quadrupole 0.0000029739 Magnetic Dipole 0.0000001637 Total Oscillator Strength 0.0008701619 - - Occ. 3 b1 --- Virt. 9 a1 -0.76747 X - Occ. 3 b1 --- Virt. 11 a1 0.62606 X - Occ. 4 a1 --- Virt. 8 b1 0.08980 X - Occ. 4 a1 --- Virt. 12 b1 -0.08496 X + + Occ. 3 b1 --- Virt. 9 a1 0.76747 X + Occ. 3 b1 --- Virt. 11 a1 -0.62606 X + Occ. 4 a1 --- Virt. 8 b1 -0.08980 X + Occ. 4 a1 --- Virt. 12 b1 0.08496 X + b2 ---------------------------------------------------------------------------- - Root 19 singlet b2 1.294609575 a.u. 35.2281 eV + Root 19 singlet a2 1.294609575 a.u. 35.2281 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z 0.00000 Transition Moments XX -0.00000 XY 0.60185 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000041852 Magnetic Dipole 0.0000003993 Total Oscillator Strength 0.0000045846 - + Occ. 3 b1 --- Virt. 10 b2 0.99998 X + b2 ---------------------------------------------------------------------------- - Root 20 singlet b2 1.314357304 a.u. 35.7655 eV + Root 20 singlet b1 1.314357304 a.u. 35.7655 eV ---------------------------------------------------------------------------- - Transition Moments X 0.31569 Y -0.00000 Z 0.00000 + Transition Moments X 0.31569 Y 0.00000 Z 0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ 0.23476 Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0873240238 + Dipole Oscillator Strength 0.0873240237 Electric Quadrupole 0.0000006664 Magnetic Dipole 0.0000003395 Total Oscillator Strength 0.0873250296 - + Occ. 3 b1 --- Virt. 9 a1 0.06963 X Occ. 4 a1 --- Virt. 12 b1 -0.99546 X - + b2 + Target root = 1 Target symmetry = none - Ground state energy = -76.388287736057 - Excitation energy = 0.273881420586 - Excited state energy = -76.114406315471 - - stored tddft:energy -76.1144063154705 - + Ground state energy = -76.388287736147 + Excitation energy = 0.273881420589 + Excited state energy = -76.114406315558 + + stored tddft:energy -76.114406315557773 + 20 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -1109,222 +1130,231 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 20 0 0.96E-01 0.10+100 0.4 - 2 40 0 0.29E-01 0.12E-01 0.5 - 3 70 20 0.12E-08 0.14E-01 0.6 + 1 20 0 0.96E-01 0.10+100 1.2 + 2 40 0 0.29E-01 0.12E-01 1.2 + 3 70 20 0.12E-08 0.14E-01 1.7 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -76.388287736057 a.u. - + + Ground state a1 -76.388287736147 a.u. + ---------------------------------------------------------------------------- - Root 1 triplet a1 0.246728591 a.u. 6.7138 eV + Root 1 triplet b2 0.246728591 a.u. 6.7138 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 5 b2 --- Virt. 6 a1 1.00025 X + b2 ---------------------------------------------------------------------------- - Root 2 triplet b2 0.323669140 a.u. 8.8075 eV + Root 2 triplet a1 0.323669140 a.u. 8.8075 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 7 b1 0.06410 X - Occ. 4 a1 --- Virt. 6 a1 0.99787 X + + Occ. 3 b1 --- Virt. 7 b1 -0.06410 X + Occ. 4 a1 --- Virt. 6 a1 -0.99787 X + b2 ---------------------------------------------------------------------------- - Root 3 triplet b2 0.329933215 a.u. 8.9779 eV + Root 3 triplet a2 0.329933215 a.u. 8.9779 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 5 b2 --- Virt. 7 b1 -1.00001 X + b2 ---------------------------------------------------------------------------- - Root 4 triplet b2 0.400320320 a.u. 10.8933 eV + Root 4 triplet b1 0.400320320 a.u. 10.8933 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 6 a1 -0.22083 X - Occ. 4 a1 --- Virt. 7 b1 -0.97518 X + + Occ. 3 b1 --- Virt. 6 a1 0.22083 X + Occ. 4 a1 --- Virt. 7 b1 0.97518 X + b2 ---------------------------------------------------------------------------- - Root 5 triplet b2 0.470859487 a.u. 12.8127 eV + Root 5 triplet b1 0.470859487 a.u. 12.8127 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 6 a1 0.97459 X - Occ. 4 a1 --- Virt. 7 b1 -0.22096 X + + Occ. 3 b1 --- Virt. 6 a1 -0.97459 X + Occ. 4 a1 --- Virt. 7 b1 0.22096 X + b2 ---------------------------------------------------------------------------- - Root 6 triplet b2 0.533811479 a.u. 14.5258 eV + Root 6 triplet a1 0.533811479 a.u. 14.5258 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 3 b1 --- Virt. 7 b1 -0.99563 X Occ. 4 a1 --- Virt. 6 a1 0.06539 X + b2 ---------------------------------------------------------------------------- - Root 7 triplet b2 0.907467469 a.u. 24.6935 eV + Root 7 triplet a1 0.907467469 a.u. 24.6935 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 2 a1 --- Virt. 6 a1 -0.96855 X Occ. 3 b1 --- Virt. 7 b1 -0.05681 X Occ. 4 a1 --- Virt. 9 a1 -0.12442 X Occ. 5 b2 --- Virt. 10 b2 -0.19218 X + b2 ---------------------------------------------------------------------------- - Root 8 triplet b2 0.938310290 a.u. 25.5327 eV + Root 8 triplet a2 0.938310290 a.u. 25.5327 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 8 b1 0.99977 X + + Occ. 5 b2 --- Virt. 8 b1 -0.99977 X + b2 ---------------------------------------------------------------------------- - Root 9 triplet b2 0.979569353 a.u. 26.6554 eV + Root 9 triplet a1 0.979569353 a.u. 26.6554 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 2 a1 --- Virt. 6 a1 0.21094 X Occ. 4 a1 --- Virt. 9 a1 -0.12666 X Occ. 4 a1 --- Virt. 11 a1 0.15543 X Occ. 5 b2 --- Virt. 10 b2 -0.95646 X + b2 ---------------------------------------------------------------------------- - Root 10 triplet b2 0.992771109 a.u. 27.0147 eV + Root 10 triplet b1 0.992771109 a.u. 27.0147 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 2 a1 --- Virt. 7 b1 -0.16804 X Occ. 3 b1 --- Virt. 9 a1 -0.14723 X Occ. 3 b1 --- Virt. 11 a1 -0.06001 X Occ. 4 a1 --- Virt. 8 b1 0.97160 X + b2 ---------------------------------------------------------------------------- Root 11 triplet b2 0.995164229 a.u. 27.0798 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 4 a1 --- Virt. 10 b2 -0.17893 X Occ. 5 b2 --- Virt. 9 a1 -0.97134 X Occ. 5 b2 --- Virt. 11 a1 0.15640 X + b2 ---------------------------------------------------------------------------- - Root 12 triplet b2 0.996369453 a.u. 27.1126 eV + Root 12 triplet b1 0.996369453 a.u. 27.1126 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 2 a1 --- Virt. 7 b1 -0.98101 X Occ. 4 a1 --- Virt. 8 b1 -0.17923 X + b2 ---------------------------------------------------------------------------- Root 13 triplet b2 1.041165804 a.u. 28.3316 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 10 b2 0.25469 X - Occ. 5 b2 --- Virt. 9 a1 -0.19852 X - Occ. 5 b2 --- Virt. 11 a1 -0.94610 X + + Occ. 4 a1 --- Virt. 10 b2 -0.25469 X + Occ. 5 b2 --- Virt. 9 a1 0.19852 X + Occ. 5 b2 --- Virt. 11 a1 0.94610 X + b2 ---------------------------------------------------------------------------- - Root 14 triplet b2 1.046860900 a.u. 28.4865 eV + Root 14 triplet a1 1.046860900 a.u. 28.4865 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 2 a1 --- Virt. 6 a1 -0.10322 X - Occ. 3 b1 --- Virt. 8 b1 -0.30076 X - Occ. 4 a1 --- Virt. 9 a1 0.89553 X - Occ. 4 a1 --- Virt. 11 a1 -0.24188 X - Occ. 5 b2 --- Virt. 10 b2 -0.18546 X + + Occ. 2 a1 --- Virt. 6 a1 0.10322 X + Occ. 3 b1 --- Virt. 8 b1 0.30076 X + Occ. 4 a1 --- Virt. 9 a1 -0.89553 X + Occ. 4 a1 --- Virt. 11 a1 0.24188 X + Occ. 5 b2 --- Virt. 10 b2 0.18546 X + b2 ---------------------------------------------------------------------------- - Root 15 triplet b2 1.094418367 a.u. 29.7807 eV + Root 15 triplet a1 1.094418367 a.u. 29.7807 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 2 a1 --- Virt. 9 a1 0.05849 X - Occ. 3 b1 --- Virt. 8 b1 0.56477 X - Occ. 4 a1 --- Virt. 11 a1 -0.81299 X - Occ. 5 b2 --- Virt. 10 b2 -0.11019 X + + Occ. 2 a1 --- Virt. 9 a1 -0.05849 X + Occ. 3 b1 --- Virt. 8 b1 -0.56477 X + Occ. 4 a1 --- Virt. 11 a1 0.81299 X + Occ. 5 b2 --- Virt. 10 b2 0.11019 X + b2 ---------------------------------------------------------------------------- Root 16 triplet b2 1.123043926 a.u. 30.5596 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 4 a1 --- Virt. 10 b2 0.95041 X Occ. 5 b2 --- Virt. 9 a1 -0.12928 X Occ. 5 b2 --- Virt. 11 a1 0.28296 X + b2 ---------------------------------------------------------------------------- - Root 17 triplet b2 1.143419240 a.u. 31.1140 eV + Root 17 triplet a1 1.143419240 a.u. 31.1140 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 8 b1 -0.76210 X - Occ. 4 a1 --- Virt. 9 a1 -0.40134 X - Occ. 4 a1 --- Virt. 11 a1 -0.50461 X + + Occ. 3 b1 --- Virt. 8 b1 0.76210 X + Occ. 4 a1 --- Virt. 9 a1 0.40134 X + Occ. 4 a1 --- Virt. 11 a1 0.50461 X + b2 ---------------------------------------------------------------------------- - Root 18 triplet b2 1.192664191 a.u. 32.4541 eV + Root 18 triplet a2 1.192664190 a.u. 32.4541 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 3 b1 --- Virt. 10 b2 0.30149 X Occ. 5 b2 --- Virt. 12 b1 -0.95351 X + b2 ---------------------------------------------------------------------------- - Root 19 triplet b2 1.197619569 a.u. 32.5889 eV + Root 19 triplet b1 1.197619569 a.u. 32.5889 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 2 a1 --- Virt. 7 b1 -0.07603 X - Occ. 2 a1 --- Virt. 8 b1 0.07585 X - Occ. 3 b1 --- Virt. 9 a1 0.94048 X - Occ. 3 b1 --- Virt. 11 a1 0.20502 X - Occ. 4 a1 --- Virt. 8 b1 0.14825 X - Occ. 4 a1 --- Virt. 12 b1 -0.19777 X + + Occ. 2 a1 --- Virt. 7 b1 0.07603 X + Occ. 2 a1 --- Virt. 8 b1 -0.07585 X + Occ. 3 b1 --- Virt. 9 a1 -0.94048 X + Occ. 3 b1 --- Virt. 11 a1 -0.20502 X + Occ. 4 a1 --- Virt. 8 b1 -0.14825 X + Occ. 4 a1 --- Virt. 12 b1 0.19777 X + b2 ---------------------------------------------------------------------------- - Root 20 triplet b2 1.264548314 a.u. 34.4101 eV + Root 20 triplet b1 1.264548314 a.u. 34.4101 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 11 a1 -0.76430 X - Occ. 4 a1 --- Virt. 12 b1 -0.64106 X - + + Occ. 3 b1 --- Virt. 11 a1 0.76430 X + Occ. 4 a1 --- Virt. 12 b1 0.64106 X + b2 + Target root = 1 Target symmetry = none - Ground state energy = -76.388287736057 - Excitation energy = 0.246728591092 - Excited state energy = -76.141559144965 - - stored tddft:energy -76.1415591449646 + Ground state energy = -76.388287736147 + Excitation energy = 0.246728591099 + Excited state energy = -76.141559145047 + + stored tddft:energy -76.141559145047324 + + Task times cpu: 9.4s wall: 9.4s + - Task times cpu: 3.7s wall: 3.8s - - 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: 1417 1417 1.99e+05 6.20e+04 6.36e+04 800 0 248 -number of processes/call 1.90e+01 2.61e+01 1.41e+00 0.00e+00 0.00e+00 -bytes total: 6.03e+07 1.48e+07 2.13e+07 1.52e+03 0.00e+00 1.98e+03 -bytes remote: 1.72e+06 7.40e+05 3.00e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 7272928 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1333,18 +1363,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 27 61 + maximum number of blocks 27 62 current total bytes 0 0 - maximum total bytes 1252376 42292264 - maximum total K-bytes 1253 42293 - maximum total M-bytes 2 43 - - + maximum total bytes 2333808 42292264 + maximum total K-bytes 2334 42293 + maximum total M-bytes 3 43 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1370,27 +1400,27 @@ 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, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 3.8s wall: 3.9s + Total times cpu: 9.4s wall: 9.4s From d5aa457ccbb9f727bd88a177f8788dcd3f4c1525 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 14:03:19 -0700 Subject: [PATCH 4/6] Fixes GW calculations when symmetry is on --- QA/doqmtests.mpi | 2 + QA/tests/gw_symmetry/gw_symmetry.nw | 42 ++ QA/tests/gw_symmetry/gw_symmetry.out | 1005 ++++++++++++++++++++++++++ src/gwmol/gw_vxc.F | 2 + travis/run_qas.sh | 2 +- 5 files changed, 1052 insertions(+), 1 deletion(-) create mode 100644 QA/tests/gw_symmetry/gw_symmetry.nw create mode 100644 QA/tests/gw_symmetry/gw_symmetry.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index b14d5bafc6..f053e2f9ec 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -569,6 +569,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np gw_openshell let "myexit+=$?" +./runtests.mpi.unix procs $np gw_symmetry +let "myexit+=$?" # x2c ./runtests.mpi.unix procs $np x2c-h2se let "myexit+=$?" diff --git a/QA/tests/gw_symmetry/gw_symmetry.nw b/QA/tests/gw_symmetry/gw_symmetry.nw new file mode 100644 index 0000000000..b4d52504b3 --- /dev/null +++ b/QA/tests/gw_symmetry/gw_symmetry.nw @@ -0,0 +1,42 @@ +title "GW Methane Td" +start +echo + +memory 2000 mb + + geometry units au + c 0.0000000 0.0000000 0.0000000 + h 1.1828637 1.1828637 1.1828637 + symmetry group Td + end + +basis "ao basis" bse spherical + * library cc-pvtz +end + +basis "ri basis" bse spherical + * library cc-pvtz-rifit +end + + +dft + direct + grid nodisk + tolerances acccoul 12 + noprint "final vectors analysis" + xc pbe96 +end + +gw + states alpha occ 1 +end + +task dft gw + + +dft + sym off +end + +task dft gw + diff --git a/QA/tests/gw_symmetry/gw_symmetry.out b/QA/tests/gw_symmetry/gw_symmetry.out new file mode 100644 index 0000000000..edeccd0dc5 --- /dev/null +++ b/QA/tests/gw_symmetry/gw_symmetry.out @@ -0,0 +1,1005 @@ + argument 1 = gw_symmetry.nw + NWChem w/ OpenMP: maximum threads = 8 + + + +============================== echo of input deck ============================== +title "GW Methane Td" +start +echo + +memory 2000 mb + + geometry units au + c 0.0000000 0.0000000 0.0000000 + h 1.1828637 1.1828637 1.1828637 + symmetry group Td + end + +basis "ao basis" bse spherical + * library cc-pvtz +end + +basis "ri basis" bse spherical + * library cc-pvtz-rifit +end + + +dft + direct + grid nodisk + tolerances acccoul 12 + noprint "final vectors analysis" + xc pbe96 +end + +gw + states alpha occ 1 +end + +task dft gw + + +dft + sym off +end + +task dft gw + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE41476 + program = nwchem + date = Wed Jul 12 13:50:26 2023 + + compiled = Wed_Jul_12_13:50:03_2023 + source = /Users/meji656/Sources/nwchem_bse + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4850-g011c901253 + ga revision = 5.8.0 + use scalapack = T + input = gw_symmetry.nw + prefix = gw_symmetry. + data base = ./gw_symmetry.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 65535996 doubles = 500.0 Mbytes + stack = 65536001 doubles = 500.0 Mbytes + global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) + total = 262143997 doubles = 2000.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + GW Methane Td + ------------- + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.18286370 1.18286370 1.18286370 + 3 h 1.0000 -1.18286370 -1.18286370 1.18286370 + 4 h 1.0000 -1.18286370 1.18286370 -1.18286370 + 5 h 1.0000 1.18286370 -1.18286370 -1.18286370 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.5076651723 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + 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 1.08417 + 2 Stretch 1 3 1.08417 + 3 Stretch 1 4 1.08417 + 4 Stretch 1 5 1.08417 + 5 Bend 2 1 3 109.47122 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47122 + 9 Bend 3 1 5 109.47122 + 10 Bend 4 1 5 109.47122 + + + XYZ format geometry + ------------------- + 5 + geometry + c 0.00000000 0.00000000 0.00000000 + h 0.62594456 0.62594456 0.62594456 + h -0.62594456 -0.62594456 0.62594456 + h -0.62594456 0.62594456 -0.62594456 + h 0.62594456 -0.62594456 -0.62594456 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 h | 1 c | 2.04878 | 2.04878 + 3 h | 1 c | 2.04878 | 2.04878 + 4 h | 1 c | 2.04878 | 2.04878 + 5 h | 1 c | 2.04878 | 2.04878 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 c | 3 h | 109.47 + 2 h | 1 c | 4 h | 109.47 + 2 h | 1 c | 5 h | 109.47 + 3 h | 1 c | 4 h | 109.47 + 3 h | 1 c | 5 h | 109.47 + 4 h | 1 c | 5 h | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * cc-pvtz on all atoms + + + + + Summary of "ri basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * cc-pvtz-rifit on all atoms + + + + NWChem GW Module + ---------------- + + + GW Methane Td + + + + NWChem DFT Module + ----------------- + + + GW Methane Td + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.23600000E+03 0.000531 + 1 S 1.23500000E+03 0.004108 + 1 S 2.80800000E+02 0.021087 + 1 S 7.92700000E+01 0.081853 + 1 S 2.55900000E+01 0.234817 + 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 + 3 S 7.92700000E+01 -0.018133 + 3 S 2.55900000E+01 -0.055760 + 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 P 1.87100000E+01 0.014031 + 5 P 4.13300000E+00 0.086866 + 5 P 1.20000000E+00 0.290216 + + 6 P 3.82700000E-01 1.000000 + + 7 P 1.20900000E-01 1.000000 + + 8 D 1.09700000E+00 1.000000 + + 9 D 3.18000000E-01 1.000000 + + 10 F 7.61000000E-01 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 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 P 1.40700000E+00 1.000000 + + 5 P 3.88000000E-01 1.000000 + + 6 D 1.05700000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 11 + a2 0 + e 12 + t1 15 + t2 48 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 86 + number of shells: 34 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.66973321 + + Non-variational initial energy + ------------------------------ + + Total energy = -40.267243 + 1-e energy = -78.381769 + 2-e energy = 24.606861 + HOMO = -0.524977 + LUMO = 0.083171 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 e 4 t1 5 t2 + + Orbital symmetries: + + 1 a1 2 a1 3 t2 4 t2 5 t2 + 6 a1 7 t2 8 t2 9 t2 10 t2 + 11 t2 12 t2 13 a1 14 t2 15 t2 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./gw_symmetry.movecs + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 65.53 65532636 + Stack Space remaining (MW): 65.54 65535396 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -40.4526766257 -5.40D+01 2.73D-03 1.58D-01 0.6 + d= 0,ls=0.0,diis 2 -40.4605212533 -7.84D-03 1.18D-03 2.13D-02 0.8 + d= 0,ls=0.0,diis 3 -40.4604458885 7.54D-05 6.05D-04 2.16D-02 1.1 + d= 0,ls=0.0,diis 4 -40.4630635417 -2.62D-03 2.24D-05 6.66D-06 1.3 + d= 0,ls=0.0,diis 5 -40.4630646869 -1.15D-06 2.13D-06 1.39D-07 1.6 + d= 0,ls=0.0,diis 6 -40.4630647071 -2.03D-08 7.01D-08 1.45D-10 1.9 + + + Total DFT energy = -40.463064707119 + One electron energy = -79.987919842739 + Coulomb energy = 32.854590174254 + Exchange-Corr. energy = -6.837400210970 + Nuclear repulsion energy = 13.507665172336 + + Numeric. integr. density = 10.000008758007 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 11.280920087173 0.000000000000 0.000000000000 + 0.000000000000 11.280920087173 0.000000000000 + 0.000000000000 0.000000000000 11.280920087173 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -6.283208 -5.939937 -5.939937 5.596666 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -6.283208 -5.939937 -5.939937 5.596666 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -6.283208 -5.939937 -5.939937 5.596666 + + + *********************** + *** GW *** + *********************** + + Basis "ri basis" -> "ri basis" (spherical) + ----- + 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 P 2.42318652E+01 1.000000 + + 10 P 6.47645142E+00 1.000000 + + 11 P 2.12908847E+00 1.000000 + + 12 P 1.03756397E+00 1.000000 + + 13 P 5.49412750E-01 1.000000 + + 14 P 2.81526522E-01 1.000000 + + 15 D 9.71898108E+00 1.000000 + + 16 D 3.03514750E+00 1.000000 + + 17 D 1.46777376E+00 1.000000 + + 18 D 5.73708279E-01 1.000000 + + 19 D 2.90555897E-01 1.000000 + + 20 F 2.27562013E+00 1.000000 + + 21 F 1.19688989E+00 1.000000 + + 22 F 5.41574872E-01 1.000000 + + 23 G 1.21661016E+00 1.000000 + + h (Hydrogen) + ------------ + 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 P 2.37254916E+00 1.000000 + + 6 P 1.18040845E+00 1.000000 + + 7 P 6.03822042E-01 1.000000 + + 8 D 1.80963732E+00 1.000000 + + 9 D 1.14397261E+00 1.000000 + + 10 F 1.80630606E+00 1.000000 + + + + Summary of "ri basis" -> "ri basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz-rifit 23 81 8s6p5d3f1g + h cc-pvtz-rifit 10 30 4s3p2d1f + + + + Memory Information + ------------------ + Available GA per process is 999.9 MBs + Available stack per process is 500.0 MBs + Available heap per process is 499.9 MBs + + Peak memory in Initialization + Peak GA per process is 1.1 MBs + Peak stack per process is 0.1 MBs + Peak heap per process is 1.2 MBs + Memory not in MA per process 0.0 MBs + + Peak memory in AFF Calculation + Peak GA per process is 2.5 MBs + Peak stack per process is 1.3 MBs + Peak heap per process is 0.0 MBs + Memory not in MA per process 1.3 MBs + + Computing 2-center integrals + Computing Inverse Cholesky factor + Computing 3-center integrals + Transform ERIs + Distribute ERIs + Read inverse + Orthogonalize ERIs + Computing V_xc ... + Computing Sigma_x + Computing RPA polarizability + Solving quasiparticle equations + + Alpha Orbitals + State Energy (eV) Error (eV) + ----------------------------------- +@GW 5 -13.866 0.000 + + Applying -4.4168 eV scissor-shift to rest of particle states + + + GW Timing Statistics + ------------------------ + Init. : 0.1s + ERIs : 0.3s + Distr.: 0.0s + Vxc : 0.2s + Sigma_x : 0.0s + RPA : 0.0s + Wmn : 0.0s + Sigma_c : 0.0s + GW total: 0.5s + + + Task times cpu: 2.4s wall: 2.4s + + + NWChem Input Module + ------------------- + + + + NWChem GW Module + ---------------- + + + GW Methane Td + + + + NWChem DFT Module + ----------------- + + + GW Methane Td + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 11 + a2 0 + e 12 + t1 15 + t2 48 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 86 + number of shells: 34 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 + + + Loading old vectors from job with title : + +GW Methane Td + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 e 4 t1 5 t2 + + Orbital symmetries: + + 1 a1 2 a1 3 t2 4 t2 5 t2 + 6 a1 7 t2 8 t2 9 t2 10 t2 + 11 t2 12 t2 13 t2 14 t2 15 t2 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 65.53 65532636 + Stack Space remaining (MW): 65.54 65535396 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -40.4630647077 -5.40D+01 1.34D-08 1.68D-12 3.5 + d= 0,ls=0.0,diis 2 -40.4630647077 -2.15D-12 7.98D-09 3.73D-12 4.4 + + + Total DFT energy = -40.463064707739 + One electron energy = -79.987938823681 + Coulomb energy = 32.854611046058 + Exchange-Corr. energy = -6.837402102452 + Nuclear repulsion energy = 13.507665172336 + + Numeric. integr. density = 10.000008760592 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 11.280920087173 0.000000000000 0.000000000000 + 0.000000000000 11.280920087173 0.000000000000 + 0.000000000000 0.000000000000 11.280920087173 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -6.283210 -5.939938 -5.939938 5.596666 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -6.283210 -5.939938 -5.939938 5.596666 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -6.283210 -5.939938 -5.939938 5.596666 + + + *********************** + *** GW *** + *********************** + + + Memory Information + ------------------ + Available GA per process is 999.9 MBs + Available stack per process is 500.0 MBs + Available heap per process is 499.9 MBs + + Peak memory in Initialization + Peak GA per process is 1.1 MBs + Peak stack per process is 0.1 MBs + Peak heap per process is 1.2 MBs + Memory not in MA per process 0.0 MBs + + Peak memory in AFF Calculation + Peak GA per process is 2.5 MBs + Peak stack per process is 1.3 MBs + Peak heap per process is 0.0 MBs + Memory not in MA per process 1.3 MBs + + Computing 2-center integrals + Computing Inverse Cholesky factor + Computing 3-center integrals + Transform ERIs + Distribute ERIs + Read inverse + Orthogonalize ERIs + Computing V_xc ... + Computing Sigma_x + Computing RPA polarizability + Solving quasiparticle equations + + Alpha Orbitals + State Energy (eV) Error (eV) + ----------------------------------- +@GW 5 -13.866 0.000 + + Applying -4.4168 eV scissor-shift to rest of particle states + + + GW Timing Statistics + ------------------------ + Init. : 0.0s + ERIs : 0.2s + Distr.: 0.0s + Vxc : 0.5s + Sigma_x : 0.0s + RPA : 0.0s + Wmn : 0.0s + Sigma_c : 0.0s + GW total: 0.8s + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 29 62 + current total bytes 0 0 + maximum total bytes 32636240 32078504 + maximum total K-bytes 32637 32079 + maximum total M-bytes 33 33 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 5.2s wall: 5.2s diff --git a/src/gwmol/gw_vxc.F b/src/gwmol/gw_vxc.F index 229226dba8..e3e212cfaa 100644 --- a/src/gwmol/gw_vxc.F +++ b/src/gwmol/gw_vxc.F @@ -131,6 +131,8 @@ c if (.not.ma_push_get(mt_dbl,2*nbf_ao,'vxc temp',l_tmp,k_tmp)) $ call errquit(pname//'failed to allocate temp',0,MA_ERR) do isp=1,ipol + if (oskel) + $ call sym_symmetrize(geom, ao_bas_han, .false., g_vxc(isp)) call ga_dgemm('n','n',nbf_ao,nmo,nbf_ao,1.0d0,g_vxc(isp), $ pars%g_movecs(isp),0.0d0,g_dens(isp)) do imo=1,nmo diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 48d99163f1..0d1590dac7 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -123,7 +123,7 @@ fi fi if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co - cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell + cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell gw_symmetry fi else echo ' dft_input stubbed' From 27e11e62ad11f175d759d0230c72285624dd43ac Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 12 Jul 2023 20:55:42 -0700 Subject: [PATCH 5/6] update --- QA/tests/dft_ncap/dft_ncap.out | 861 +++++++++++++++++---------------- 1 file changed, 434 insertions(+), 427 deletions(-) diff --git a/QA/tests/dft_ncap/dft_ncap.out b/QA/tests/dft_ncap/dft_ncap.out index 6a4f9bf82c..1862124d6e 100644 --- a/QA/tests/dft_ncap/dft_ncap.out +++ b/QA/tests/dft_ncap/dft_ncap.out @@ -1,9 +1,9 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_ncap/dft_ncap.nw + argument 1 = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -11,7 +11,7 @@ Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -36,21 +36,21 @@ Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Tue Jun 29 16:39:52 2021 + hostname = durian + program = /data/edo/nwchem/nwchem-pol-tddft//bin/LINUX64/nwchem + date = Wed Jul 12 20:41:09 2023 - compiled = Tue_Jun_29_16:39:45_2021 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2706-g6b694a93b3 + 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 - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/dft_ncap/dft_ncap.nw + use scalapack = T + input = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw prefix = n2_ncap. data base = ./n2_ncap.db status = startup - nproc = 2 + nproc = 3 time left = -1s @@ -58,10 +58,10 @@ 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 = 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 @@ -362,7 +362,7 @@ Symmetry fudging - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated Numbering of irreducible representations: @@ -371,65 +371,54 @@ Orbital symmetries: - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b2g 15 b3g + 1 ag 2 b1u 3 ag 4 b1u 5 b2u + 6 b3u 7 ag 8 b2g 9 b3g 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 + 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 + 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 + + Grid_pts file = ./n2_ncap.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 506625431 + Max. records in memory = 11 Max. recs in file = 593420 !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.62 6616884 - Stack Space remaining (MW): 13.11 13106748 + Heap Space remaining (MW): 25.68 25683776 + Stack Space remaining (MW): 26.21 26213940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -109.5528304380 -1.33D+02 1.28D-02 2.04D-01 0.6 + 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: 26 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.5642812218 -1.15D-02 3.99D-03 5.40D-02 0.8 - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - Symmetry fudging - - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.5704426076 -6.16D-03 1.45D-03 3.92D-03 1.1 - - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.5709237179 -4.81D-04 1.52D-04 2.40D-06 1.4 - - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - - Symmetry fudging - - !! 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 1.7 + d= 0,ls=0.0,diis 2 -109.5642812242 -1.15D-02 3.99D-03 5.40D-02 1.2 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated @@ -437,18 +426,42 @@ !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 6 -109.5709240623 -8.05D-09 1.75D-06 1.08D-09 1.9 + d= 0,ls=0.0,diis 3 -109.5704426079 -6.16D-03 1.45D-03 3.92D-03 1.3 + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + Symmetry fudging + + !! 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 + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + Symmetry fudging + + !! 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 + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + Symmetry fudging + + !! 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 - Total DFT energy = -109.570924062265 - One electron energy = -194.430541409958 - Coulomb energy = 74.950742561787 - Exchange-Corr. energy = -13.716960694084 + Total DFT energy = -109.570924062248 + One electron energy = -194.430541405634 + Coulomb energy = 74.950742556747 + Exchange-Corr. energy = -13.716960693351 Nuclear repulsion energy = 23.625835479990 - Numeric. integr. density = 14.000000004864 + Numeric. integr. density = 14.000000004844 - Total iterative time = 1.7s + Total iterative time = 1.6s @@ -471,22 +484,22 @@ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.412272D+01 Symmetry=ag - MO Center= -5.0D-34, 5.1D-34, 9.3D-18, r^2= 3.2D-01 + MO Center= -2.9D-33, -2.7D-33, -1.1D-16, 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= 1.1D-32, -1.2D-32, -4.3D-17, r^2= 3.2D-01 + MO Center= 5.8D-32, 5.9D-32, 5.5D-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 -0.062230 1 N s 45 0.062230 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 Vector 3 Occ=2.000000D+00 E=-1.046484D+00 Symmetry=ag - MO Center= -7.9D-12, 8.5D-12, 2.2D-11, r^2= 4.3D-01 + MO Center= -4.1D-11, -4.2D-11, 1.2D-11, 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 @@ -495,7 +508,7 @@ 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= -6.9D-23, 7.1D-23, -1.8D-11, r^2= 1.3D+00 + MO Center= -5.5D-11, -5.6D-11, 2.2D-10, 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 @@ -505,7 +518,7 @@ 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= 7.7D-12, -1.8D-23, -1.8D-17, r^2= 8.8D-01 + 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 @@ -513,7 +526,7 @@ 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= 1.9D-23, -8.3D-12, 2.0D-17, r^2= 8.8D-01 + MO Center= -2.2D-22, 4.2D-11, -4.5D-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 @@ -521,7 +534,7 @@ 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= 1.4D-12, -1.2D-12, 9.3D-12, r^2= 1.3D+00 + MO Center= 4.5D-12, 4.1D-12, -2.3D-10, 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 @@ -531,7 +544,7 @@ 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= 2.6D-23, 3.6D-24, 4.4D-17, r^2= 1.4D+00 + MO Center= 5.7D-11, 3.1D-22, -2.4D-16, 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 @@ -540,7 +553,7 @@ 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= -2.9D-24, -2.5D-23, 7.6D-17, r^2= 1.4D+00 + MO Center= 3.2D-22, 5.8D-11, -1.4D-16, 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 @@ -548,28 +561,28 @@ 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= 1.961631D-02 Symmetry=b1u - MO Center= 1.3D-12, -1.4D-12, -8.9D-12, r^2= 4.9D+01 + 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 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 75.454561 1 N s 33 -75.454561 2 N s - 13 15.799977 1 N s 45 -15.799977 2 N s - 4 -10.676700 1 N pz 36 -10.676700 2 N pz - 22 -5.281652 1 N pz 54 -5.281652 2 N pz + 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= 5.156597D-02 Symmetry=ag - MO Center= -4.9D-26, -3.9D-24, 9.8D-13, r^2= 1.1D+01 + 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 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 -0.219125 1 N pz 36 0.219125 2 N pz + 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= -1.3D-12, -6.6D-23, -5.1D-17, r^2= 1.6D+01 + MO Center= -7.1D-12, -2.6D-21, 3.4D-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 @@ -578,7 +591,7 @@ 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= 5.9D-23, 1.1D-12, -1.3D-17, r^2= 1.6D+01 + MO Center= -2.6D-21, -6.8D-12, -3.1D-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 @@ -586,68 +599,58 @@ 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= 8.797426D-02 Symmetry=ag - MO Center= 9.1D-27, -2.2D-25, 5.8D-12, r^2= 3.0D+01 + 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 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.948126 1 N pz 36 -2.948126 2 N pz - 22 -0.522544 1 N pz 54 0.522544 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 -0.207790 1 N s 44 -0.207790 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= -9.4D-24, 8.9D-24, 1.2D-12, r^2= 1.2D+01 + MO Center= 5.8D-21, 5.7D-21, 4.5D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 23.618813 1 N s 33 -23.618813 2 N s - 4 -3.141066 1 N pz 36 -3.141066 2 N pz + 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=b3g - MO Center= 4.6D-24, 1.0D-12, 1.6D-15, 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 -2.372717 1 N py 53 2.372717 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 17 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b2g - MO Center= -9.2D-13, -4.2D-24, -3.3D-15, r^2= 3.0D+01 + 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 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.312424 1 N px 34 -4.312424 2 N px - 20 -2.372717 1 N px 52 2.372717 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 18 Occ=0.000000D+00 E= 1.620963D-01 Symmetry=ag - MO Center= -9.2D-26, -5.9D-25, 1.3D-12, r^2= 1.8D+01 + 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 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.129177 1 N pz 54 -3.129177 2 N pz + 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 + 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 -0.208177 1 N pz 36 0.208177 2 N pz + 4 -0.208178 1 N pz 36 0.208178 2 N pz - Vector 19 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b2u - MO Center= 4.9D-23, 2.1D-12, 1.0D-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 20 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b3u - MO Center= -1.9D-12, -4.5D-23, -2.1D-16, r^2= 1.7D+01 + 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 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.851120 1 N px 52 0.851120 2 N px @@ -656,32 +659,42 @@ 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 + 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= -2.5D-26, 4.1D-26, 9.0D-16, r^2= 1.1D+01 + MO Center= -4.0D-12, -3.9D-12, 7.6D-10, 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 -1.099053 1 N pz 54 1.099053 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= 2.5D-11, -2.1D-11, 3.6D-10, r^2= 6.3D+00 + MO Center= 4.1D-11, 3.9D-11, -8.8D-10, 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 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= 5.4D-12, -2.8D-12, 3.4D-10, r^2= 6.3D+00 + MO Center= 2.5D-11, 2.2D-11, 1.3D-09, 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= 1.2D-19, 3.2D-13, -4.0D-15, r^2= 1.8D+01 + MO Center= 5.5D-18, -1.5D-12, 5.3D-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 @@ -691,7 +704,7 @@ 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= -2.7D-13, -2.6D-19, 1.3D-15, r^2= 1.8D+01 + MO Center= -1.4D-12, 5.7D-18, -1.8D-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 @@ -701,51 +714,41 @@ 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= 3.1D-11, -8.9D-11, 2.7D-10, r^2= 2.0D+01 + MO Center= -3.7D-20, -3.0D-20, 3.1D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 60.529449 1 N s 33 -60.529449 2 N s - 13 23.100418 1 N s 45 -23.100418 2 N s + 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 -7.428766 1 N pz 36 -7.428766 2 N pz - 12 1.840656 1 N s 44 -1.840656 2 N s + 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= 1.8D-21, -3.2D-21, 3.2D-14, r^2= 9.7D+00 + MO Center= -2.2D-13, -4.1D-13, -1.4D-09, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 16.383498 1 N s 33 -16.383498 2 N s - 13 -6.429294 1 N s 45 6.429294 2 N s - 4 -2.220616 1 N pz 36 -2.220616 2 N pz - 12 -2.120148 1 N s 44 2.120148 2 N s + 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= -2.5D-12, -1.8D-12, -3.5D-10, r^2= 8.6D+00 + MO Center= 2.6D-13, 2.9D-13, 8.9D-10, 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= -1.0D-12, -4.0D-12, -3.2D-10, r^2= 8.6D+00 + MO Center= 1.4D-11, 1.7D-11, -1.2D-09, 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=b3u - MO Center= -5.3D-12, 2.1D-11, -3.0D-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 31 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b2u - MO Center= -2.5D-11, 2.5D-12, -1.3D-15, r^2= 8.1D+00 + 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 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.338944 1 N d -1 38 -1.338944 2 N d -1 @@ -754,28 +757,38 @@ 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 + 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= -2.3D-12, 1.7D-12, -3.7D-10, r^2= 1.6D+01 + MO Center= -2.5D-12, -2.8D-12, 1.6D-07, 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 69.533694 1 N s 33 -69.533694 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= -1.6D-11, 9.5D-12, 8.1D-11, r^2= 1.1D+01 + MO Center= -6.8D-20, -4.0D-20, -1.6D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 6.078534 1 N pz 54 -6.078534 2 N pz + 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 1.822101 1 N s 44 1.822101 2 N s - 13 0.920118 1 N s 45 0.920118 2 N s - 1 -0.856562 1 N s 33 -0.856562 2 N s + 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= -2.4D-11, -2.0D-12, 2.4D-16, r^2= 1.0D+01 + MO Center= -2.2D-12, -1.4D-13, 1.6D-14, 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 @@ -785,7 +798,7 @@ 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= 6.6D-12, 8.6D-11, -1.6D-14, r^2= 1.0D+01 + MO Center= -1.1D-13, -5.4D-12, -7.9D-15, 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 @@ -795,7 +808,7 @@ 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= -3.1D-12, 1.5D-12, 2.8D-11, r^2= 3.8D+00 + MO Center= 1.9D-11, 1.8D-11, -2.6D-10, 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 @@ -803,7 +816,7 @@ 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= -8.4D-12, 6.9D-12, 3.0D-11, r^2= 3.8D+00 + MO Center= 1.5D-12, 4.8D-13, -7.2D-11, 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 @@ -811,7 +824,7 @@ 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= -1.6D-11, 1.7D-11, 1.1D-10, r^2= 5.9D+00 + MO Center= -7.6D-13, -7.6D-13, -1.0D-09, 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 @@ -821,27 +834,17 @@ 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= -1.3D-15, 2.8D-15, -8.5D-11, r^2= 4.7D+00 + MO Center= -1.7D-13, -1.7D-13, 7.7D-10, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 43.293654 1 N s 45 -43.293654 2 N s + 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 -4.152826 1 N pz 36 -4.152826 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=b3u - MO Center= 2.3D-11, 1.2D-12, -4.2D-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 41 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b2u - MO Center= 1.9D-12, -1.5D-11, 8.5D-17, r^2= 4.9D+00 + 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 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.754346 1 N d -1 61 -0.754346 2 N d -1 @@ -850,32 +853,42 @@ 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 + 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= -1.3D-11, 1.4D-11, -4.2D-11, r^2= 3.8D+00 + MO Center= -1.9D-11, -2.0D-11, 2.4D-10, 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= -7.8D-12, 1.0D-11, -4.3D-11, r^2= 3.8D+00 + MO Center= -2.0D-11, -2.2D-11, -5.9D-11, 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= -2.4D-13, 6.0D-13, -2.8D-12, r^2= 6.0D+00 + MO Center= -1.4D-20, -1.0D-20, 4.3D-11, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 45.181884 1 N s 45 -45.181884 2 N s - 12 17.071453 1 N s 44 -17.071453 2 N s + 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= 1.8D-11, -2.8D-12, -4.0D-17, r^2= 2.7D+00 + MO Center= 4.0D-12, -4.6D-12, -1.6D-16, 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 @@ -885,7 +898,7 @@ 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= 1.7D-12, -1.9D-11, -4.9D-17, r^2= 2.7D+00 + MO Center= -5.8D-12, 5.4D-12, -1.7D-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 @@ -895,7 +908,7 @@ 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= -1.4D-12, -8.1D-13, -3.0D-15, r^2= 5.2D+00 + MO Center= -1.7D-11, -7.6D-12, -4.2D-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 @@ -905,7 +918,7 @@ 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= -1.1D-13, 1.3D-12, -3.5D-15, r^2= 5.2D+00 + MO Center= -7.9D-12, -1.6D-11, -4.8D-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 @@ -915,7 +928,7 @@ 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= 5.6D-12, -9.8D-12, -1.3D-15, r^2= 2.7D+00 + MO Center= 2.6D-11, 2.7D-11, 1.3D-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 @@ -925,7 +938,7 @@ 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= 9.1D-12, -6.5D-12, 4.1D-15, r^2= 2.7D+00 + MO Center= 2.6D-11, 2.7D-11, -9.4D-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 @@ -935,17 +948,17 @@ 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= -5.1D-13, 5.3D-13, 3.1D-09, r^2= 4.2D+00 + MO Center= -3.6D-14, -3.7D-14, -1.8D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 47.610650 1 N s 45 -47.610650 2 N s - 1 28.125466 1 N s 33 -28.125466 2 N s + 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= -6.1D-23, 2.7D-23, -3.1D-09, r^2= 3.9D+00 + MO Center= -4.1D-23, -3.9D-23, 1.8D-10, 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 @@ -955,7 +968,7 @@ 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= 8.4D-15, -9.6D-15, 3.2D-12, r^2= 2.9D+00 + MO Center= 1.0D-14, 1.1D-14, 1.8D-11, 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 @@ -964,18 +977,8 @@ 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=b3u - MO Center= 1.1D-12, -4.2D-14, -2.6D-17, 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 55 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b2u - MO Center= 4.0D-14, -8.4D-13, 1.4D-16, r^2= 1.7D+00 + 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 @@ -984,8 +987,18 @@ 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 + 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= 6.6D-27, -4.6D-25, 7.3D-11, r^2= 1.6D+00 + MO Center= -8.0D-23, -8.1D-23, 8.4D-11, 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 @@ -993,7 +1006,7 @@ 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= -1.0D-25, -3.3D-24, 7.3D-11, r^2= 1.6D+00 + MO Center= -3.3D-22, -1.3D-22, 1.4D-10, 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 @@ -1001,7 +1014,7 @@ 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= 9.7D-15, -8.2D-16, -7.2D-11, r^2= 1.5D+00 + MO Center= 4.1D-12, 4.1D-12, -7.7D-11, 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 @@ -1009,7 +1022,7 @@ 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= 7.1D-15, 5.4D-15, -7.2D-11, r^2= 1.5D+00 + MO Center= 2.3D-12, 2.3D-12, -1.3D-10, 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 @@ -1017,27 +1030,27 @@ 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= -4.9D-24, 4.3D-24, 4.2D-11, r^2= 1.3D+00 + MO Center= -1.5D-19, -1.5D-19, -1.9D-09, 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 0.808601 1 N pz 25 -0.810877 1 N d 0 + 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= 1.1D-24, 9.0D-25, -3.0D-13, r^2= 3.2D+00 + MO Center= 1.3D-19, 1.3D-19, 1.1D-09, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 32.613540 1 N s 44 -32.613540 2 N s - 13 30.738992 1 N s 45 -30.738992 2 N s + 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 -7.313506 1 N pz 54 -7.313506 2 N pz - 1 5.214949 1 N s 33 -5.214949 2 N s + 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= 4.5D-13, 2.3D-14, 1.0D-15, r^2= 1.7D+00 + MO Center= 1.3D-13, -3.4D-12, -9.6D-16, 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 @@ -1047,7 +1060,7 @@ 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= -5.0D-14, -4.7D-13, 5.7D-16, r^2= 1.7D+00 + MO Center= -3.4D-12, 1.8D-13, -1.6D-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 @@ -1057,14 +1070,14 @@ 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= -1.4D-27, -2.8D-29, -4.4D-11, r^2= 1.8D+00 + MO Center= -3.6D-28, -7.7D-28, 8.1D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 25.294428 1 N s 45 -25.294428 2 N s + 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 8.585338 1 N s 44 -8.585338 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 -5.170881 1 N pz 51 -5.170881 2 N pz + 19 -5.170882 1 N pz 51 -5.170882 2 N pz center of mass @@ -1084,7 +1097,7 @@ - - - - ----- ----- ---- ------- 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 @@ -1092,9 +1105,12 @@ 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 1 1 0.000000 0.000000 0.000000 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 + + Parallel integral file used 13 records with 0 large values + NWChem TDDFT Module ------------------- @@ -1139,8 +1155,8 @@ Memory Information ------------------ - Available GA space size is 52424704 doubles - Available MA space size is 19920500 doubles + Available GA space size is 157282304 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 @@ -1172,63 +1188,65 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.69E+00 0.10+100 3.1 - 2 29 1 0.73E-01 0.19E+00 2.9 - 3 57 1 0.58E-01 0.32E-01 5.4 - 4 85 1 0.13E-01 0.33E-02 5.6 - 5 113 1 0.52E-02 0.75E-04 5.5 - 6 141 5 0.17E-02 0.12E-04 5.5 - 7 161 9 0.53E-03 0.67E-06 4.0 - 8 173 14 0.17E-03 0.37E-07 2.6 - 9 175 15 0.79E-04 0.35E-08 0.9 + 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 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state ag -109.570924062265 a.u. + Ground state ag -109.570924062248 a.u. ---------------------------------------------------------------------------- - Root 1 singlet ag 0.336040910 a.u. 9.1441 eV + Root 1 singlet b3g 0.336040910 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 1.47204 - Transition Moments YY -0.00000 YZ -0.01055 ZZ -0.00000 + 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 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000004379 Magnetic Dipole 0.0000070971 Total Oscillator Strength 0.0000075350 - Occ. 7 ag --- Virt. 8 b2g -0.99797 X + Occ. 7 ag --- Virt. 8 b2g 0.09563 X + Occ. 7 ag --- Virt. 9 b3g -0.99340 X ---------------------------------------------------------------------------- - Root 2 singlet ag 0.336040911 a.u. 9.1441 eV + 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 -0.01055 - Transition Moments YY -0.00000 YZ -1.47203 ZZ -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. 9 b3g 0.99797 X + Occ. 7 ag --- Virt. 8 b2g 0.99340 X + Occ. 7 ag --- Virt. 9 b3g 0.09563 X ---------------------------------------------------------------------------- - Root 3 singlet ag 0.357474542 a.u. 9.7274 eV + Root 3 singlet au 0.357474542 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 + 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 + Occ. 5 b3u --- Virt. 9 b3g 0.70711 X + Occ. 6 b2u --- Virt. 8 b2g -0.70711 X ---------------------------------------------------------------------------- - Root 4 singlet ag 0.370678978 a.u. 10.0867 eV + 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 + 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 @@ -1237,37 +1255,37 @@ Occ. 5 b3u --- Virt. 9 b3g 0.70696 X Occ. 6 b2u --- Virt. 8 b2g 0.70696 X ---------------------------------------------------------------------------- - Root 5 singlet ag 0.370679282 a.u. 10.0867 eV + Root 5 singlet b1u 0.370679282 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 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. 8 b2g 0.70696 X - Occ. 6 b2u --- Virt. 9 b3g -0.70696 X + Occ. 5 b3u --- Virt. 8 b2g -0.70696 X + Occ. 6 b2u --- Virt. 9 b3g 0.70696 X ---------------------------------------------------------------------------- - Root 6 singlet ag 0.389528138 a.u. 10.5996 eV + 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 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 0.0046685337 + Dipole Oscillator Strength 0.0046685066 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0046685337 + Total Oscillator Strength 0.0046685066 - Occ. 7 ag --- Virt. 10 b1u 0.99675 X - Occ. 7 ag --- Virt. 15 b1u -0.06507 X + Occ. 7 ag --- Virt. 10 b1u -0.99675 X + Occ. 7 ag --- Virt. 15 b1u 0.06507 X ---------------------------------------------------------------------------- - Root 7 singlet ag 0.425447094 a.u. 11.5770 eV + Root 7 singlet ag 0.425447172 a.u. 11.5770 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 -1.09622 + 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 @@ -1277,128 +1295,132 @@ Occ. 7 ag --- Virt. 14 ag 0.34956 X Occ. 7 ag --- Virt. 18 ag -0.09955 X ---------------------------------------------------------------------------- - Root 8 singlet ag 0.439585468 a.u. 11.9617 eV + 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 0.50177 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.50177 YZ 0.00000 ZZ -0.75932 + 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 -0.34939 X - Occ. 7 ag --- Virt. 14 ag 0.93490 X + Occ. 7 ag --- Virt. 11 ag 0.34938 X + Occ. 7 ag --- Virt. 14 ag -0.93491 X ---------------------------------------------------------------------------- - Root 9 singlet ag 0.441429097 a.u. 12.0119 eV + Root 9 singlet b3u 0.441429116 a.u. 12.0119 eV ---------------------------------------------------------------------------- - Transition Moments X 0.41486 Y 0.06595 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 0.0519301758 + 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 0.0519301758 + Total Oscillator Strength 0.0519301945 - Occ. 5 b3u --- Virt. 11 ag -0.18418 X - Occ. 7 ag --- Virt. 12 b3u -0.96817 X - Occ. 7 ag --- Virt. 13 b2u -0.15391 X + 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 ag 0.441429097 a.u. 12.0119 eV + Root 10 singlet b2u 0.441429116 a.u. 12.0119 eV ---------------------------------------------------------------------------- - Transition Moments X -0.06595 Y 0.41486 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 0.0519301758 + Transition Moments X -0.05671 Y -0.41623 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 0.0519301946 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0519301758 + Total Oscillator Strength 0.0519301946 - Occ. 6 b2u --- Virt. 11 ag -0.18418 X - Occ. 7 ag --- Virt. 12 b3u 0.15391 X - Occ. 7 ag --- Virt. 13 b2u -0.96817 X + 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 ---------------------------------------------------------------------------- - Root 11 singlet ag 0.444294127 a.u. 12.0899 eV + Root 11 singlet b3g 0.444294121 a.u. 12.0899 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.07059 - Transition Moments YY 0.00000 YZ -0.00051 ZZ -0.00000 + 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 0.99484 X - Occ. 7 ag --- Virt. 17 b2g -0.09686 X + 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 ---------------------------------------------------------------------------- - Root 12 singlet ag 0.444294127 a.u. 12.0899 eV + Root 12 singlet b2g 0.444294121 a.u. 12.0899 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00051 - Transition Moments YY -0.00000 YZ 0.07059 ZZ 0.00000 + 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 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000023 Magnetic Dipole 0.0000000015 Total Oscillator Strength 0.0000000038 - Occ. 6 b2u --- Virt. 10 b1u 0.99484 X - Occ. 7 ag --- Virt. 16 b3g -0.09686 X + 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 ag 0.454313934 a.u. 12.3625 eV + 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 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 0.2174268013 + Dipole Oscillator Strength 0.2174270468 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2174268013 + 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. 17 b2g 0.07573 X + Occ. 5 b3u --- Virt. 16 b2g 0.07573 X Occ. 6 b2u --- Virt. 9 b3g 0.10392 X - Occ. 6 b2u --- Virt. 16 b3g 0.07573 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 ---------------------------------------------------------------------------- - Root 14 singlet ag 0.471647187 a.u. 12.8342 eV + Root 14 singlet b3u 0.471647190 a.u. 12.8342 eV ---------------------------------------------------------------------------- - Transition Moments X -0.04585 Y 0.44433 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 0.0627377872 + Transition Moments X -0.35223 Y -0.27471 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 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0627377872 + Total Oscillator Strength 0.0627378012 - Occ. 4 b1u --- Virt. 9 b3g -0.07023 X - Occ. 5 b3u --- Virt. 11 ag 0.10033 X - Occ. 6 b2u --- Virt. 11 ag -0.97220 X - Occ. 7 ag --- Virt. 13 b2u 0.18444 X + 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 ---------------------------------------------------------------------------- - Root 15 singlet ag 0.471647187 a.u. 12.8342 eV + Root 15 singlet b2u 0.471647190 a.u. 12.8342 eV ---------------------------------------------------------------------------- - Transition Moments X 0.44433 Y 0.04585 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 0.0627377872 + Transition Moments X -0.27471 Y 0.35223 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 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0627377872 + Total Oscillator Strength 0.0627378015 - Occ. 4 b1u --- Virt. 8 b2g -0.07023 X - Occ. 5 b3u --- Virt. 11 ag -0.97220 X - Occ. 6 b2u --- Virt. 11 ag -0.10033 X - Occ. 7 ag --- Virt. 12 b3u 0.18444 X + 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 Target root = 1 Target symmetry = none - Ground state energy = -109.570924062265 - Excitation energy = 0.336040910130 - Excited state energy = -109.234883152135 + Ground state energy = -109.570924062248 + Excitation energy = 0.336040910285 + Excited state energy = -109.234883151963 - stored tddft:energy -109.23488315213470 + stored tddft:energy -109.23488315196286 15 smallest eigenvalue differences (eV) -------------------------------------------------------- @@ -1426,37 +1448,39 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.13E+00 0.10+100 2.9 - 2 29 1 0.26E-01 0.66E-02 2.8 - 3 57 1 0.73E-02 0.29E-03 5.3 - 4 85 1 0.25E-02 0.24E-04 5.3 - 5 113 1 0.11E-02 0.21E-05 5.4 - 6 141 6 0.51E-03 0.27E-06 5.5 - 7 159 13 0.11E-03 0.40E-07 3.6 - 8 163 15 0.67E-04 0.14E-08 1.2 + 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 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state ag -109.570924062265 a.u. + Ground state ag -109.570924062248 a.u. ---------------------------------------------------------------------------- - Root 1 triplet ag 0.277219755 a.u. 7.5435 eV + Root 1 triplet b2g 0.277219755 a.u. 7.5435 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 7 ag --- Virt. 8 b2g -1.00077 X - Occ. 7 ag --- Virt. 8 b2g -0.05206 Y + 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 ---------------------------------------------------------------------------- - Root 2 triplet ag 0.277219755 a.u. 7.5435 eV + Root 2 triplet b3g 0.277219755 a.u. 7.5435 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 7 ag --- Virt. 9 b3g 1.00077 X - Occ. 7 ag --- Virt. 9 b3g 0.05206 Y + 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 ---------------------------------------------------------------------------- - Root 3 triplet ag 0.284456613 a.u. 7.7405 eV + Root 3 triplet b1u 0.284456613 a.u. 7.7405 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1466,7 +1490,7 @@ Occ. 6 b2u --- Virt. 9 b3g -0.70939 X Occ. 6 b2u --- Virt. 9 b3g -0.08069 Y ---------------------------------------------------------------------------- - Root 4 triplet ag 0.310006218 a.u. 8.4357 eV + Root 4 triplet au 0.310006218 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1476,7 +1500,7 @@ Occ. 6 b2u --- Virt. 8 b2g -0.70775 X Occ. 6 b2u --- Virt. 8 b2g -0.05033 Y ---------------------------------------------------------------------------- - Root 5 triplet ag 0.310006223 a.u. 8.4357 eV + Root 5 triplet b1u 0.310006223 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1486,7 +1510,7 @@ Occ. 6 b2u --- Virt. 9 b3g -0.70775 X Occ. 6 b2u --- Virt. 9 b3g -0.05033 Y ---------------------------------------------------------------------------- - Root 6 triplet ag 0.357474542 a.u. 9.7274 eV + Root 6 triplet au 0.357474542 a.u. 9.7274 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1494,41 +1518,41 @@ Occ. 5 b3u --- Virt. 9 b3g 0.70711 X Occ. 6 b2u --- Virt. 8 b2g -0.70711 X ---------------------------------------------------------------------------- - Root 7 triplet ag 0.390007868 a.u. 10.6127 eV + Root 7 triplet b1u 0.390007892 a.u. 10.6127 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 -0.99708 X + Occ. 7 ag --- Virt. 15 b1u 0.06310 X ---------------------------------------------------------------------------- - Root 8 triplet ag 0.391078196 a.u. 10.6418 eV + Root 8 triplet b3u 0.391078196 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1u --- Virt. 8 b2g -0.99631 X - Occ. 5 b3u --- Virt. 11 ag 0.06927 X + Occ. 4 b1u --- Virt. 8 b2g -0.99619 X + Occ. 5 b3u --- Virt. 11 ag 0.06926 X ---------------------------------------------------------------------------- - Root 9 triplet ag 0.391078196 a.u. 10.6418 eV + Root 9 triplet b2u 0.391078196 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1u --- Virt. 9 b3g 0.99631 X - Occ. 6 b2u --- Virt. 11 ag -0.06927 X + Occ. 4 b1u --- Virt. 9 b3g 0.99619 X + Occ. 6 b2u --- Virt. 11 ag -0.06926 X ---------------------------------------------------------------------------- - Root 10 triplet ag 0.413983309 a.u. 11.2651 eV + Root 10 triplet ag 0.413983341 a.u. 11.2651 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 -0.98452 X + Occ. 7 ag --- Virt. 11 ag -0.98453 X Occ. 7 ag --- Virt. 14 ag -0.14175 X ---------------------------------------------------------------------------- - Root 11 triplet ag 0.440600456 a.u. 11.9894 eV + Root 11 triplet ag 0.440600627 a.u. 11.9894 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1536,49 +1560,49 @@ Occ. 7 ag --- Virt. 11 ag 0.13969 X Occ. 7 ag --- Virt. 14 ag -0.98829 X ---------------------------------------------------------------------------- - Root 12 triplet ag 0.441138668 a.u. 12.0040 eV + Root 12 triplet b3u 0.441138685 a.u. 12.0040 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b3u --- Virt. 11 ag -0.20664 X - Occ. 7 ag --- Virt. 12 b3u -0.96948 X - Occ. 7 ag --- Virt. 13 b2u -0.10722 X + 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 ---------------------------------------------------------------------------- - Root 13 triplet ag 0.441138668 a.u. 12.0040 eV + Root 13 triplet b2u 0.441138685 a.u. 12.0040 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 6 b2u --- Virt. 11 ag 0.20664 X - Occ. 7 ag --- Virt. 12 b3u -0.10722 X - Occ. 7 ag --- Virt. 13 b2u 0.96948 X + 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 ---------------------------------------------------------------------------- - Root 14 triplet ag 0.444325370 a.u. 12.0907 eV + Root 14 triplet b3g 0.444325363 a.u. 12.0907 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 6 b2u --- Virt. 10 b1u -0.99517 X - Occ. 7 ag --- Virt. 16 b3g 0.09375 X + Occ. 6 b2u --- Virt. 10 b1u -0.99510 X + Occ. 7 ag --- Virt. 17 b3g 0.09375 X ---------------------------------------------------------------------------- - Root 15 triplet ag 0.444325370 a.u. 12.0907 eV + Root 15 triplet b2g 0.444325363 a.u. 12.0907 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b3u --- Virt. 10 b1u 0.99517 X - Occ. 7 ag --- Virt. 17 b2g -0.09375 X + Occ. 5 b3u --- Virt. 10 b1u 0.99510 X + Occ. 7 ag --- Virt. 16 b2g -0.09375 X Target root = 1 Target symmetry = none - Ground state energy = -109.570924062265 - Excitation energy = 0.277219755450 - Excited state energy = -109.293704306815 + Ground state energy = -109.570924062248 + Excitation energy = 0.277219755487 + Excited state energy = -109.293704306761 - stored tddft:energy -109.29370430681547 + stored tddft:energy -109.29370430676080 - Task times cpu: 70.2s wall: 70.2s + Task times cpu: 97.4s wall: 97.4s NWChem Input Module @@ -1590,36 +1614,19 @@ No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2992 2984 1.11e+06 4.58e+05 1.32e+05 1532 0 593 -number of processes/call 4.34e+12 -4.00e+12 -4.16e+12 0.00e+00 0.00e+00 -bytes total: 2.72e+09 3.75e+08 1.00e+09 1.64e+04 0.00e+00 4.74e+03 -bytes remote: 7.83e+07 1.34e+07 5.07e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 37514624 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 88, address 0x7fbb464044b0: - type of elements: double precision - number of elements: 6291456 - address of client space: 0x7fbb46404540 - index for client space: 17554701759381 - total number of bytes: 50331800 -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 22 60 - current total bytes 50331800 0 - maximum total bytes 51922504 22512360 - maximum total K-bytes 51923 22513 - maximum total M-bytes 52 23 + current number of blocks 0 0 + maximum number of blocks 22 53 + current total bytes 0 0 + maximum total bytes 4244992 22512392 + maximum total K-bytes 4245 22513 + maximum total M-bytes 5 23 CITATION @@ -1655,24 +1662,24 @@ MA usage statistics: 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, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 70.2s wall: 70.2s + Total times cpu: 97.5s wall: 97.5s From 87794ae4e24420f216406dbf28b5bdd69a432014 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 13 Jul 2023 10:38:26 -0700 Subject: [PATCH 6/6] removed commit a71d987837c20a8bc86acaf56b8371284a4ecc08 for the time being --- QA/nwparse.pl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/QA/nwparse.pl b/QA/nwparse.pl index 003be7036d..3b6929a329 100644 --- a/QA/nwparse.pl +++ b/QA/nwparse.pl @@ -245,11 +245,11 @@ foreach $filename (@FILES_TO_PARSE) { print "debug:number : $num_line_tokens \n"; } if (! $quiet) { - printf "%s %d %s %s", @line_tokens[0], @line_tokens[1], @line_tokens[2], @line_tokens[3]; + printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; printf "% 0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5]; printf "% 0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7]; } - printf FILE_OUTPUT "%s %d %s %s", @line_tokens[0], @line_tokens[1], @line_tokens[2], @line_tokens[3]; + printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5]; printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7]; } @@ -262,11 +262,11 @@ foreach $filename (@FILES_TO_PARSE) { print "debug:number : $num_line_tokens \n"; } if (! $quiet) { - printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; + printf "%s %d", @line_tokens[0], @line_tokens[1]; printf "% 0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4]; printf "% 0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6]; } - printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; + printf FILE_OUTPUT "%s %d", @line_tokens[0], @line_tokens[1]; printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4]; printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6]; }