From 69794bfefe04482cb68582ea9b5bdf85194bb0ae Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Tue, 20 Oct 2015 20:02:19 +0000 Subject: [PATCH] might want to have compatible input and output files --- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw | 8 +- .../tddft_h2o_mxvc20/tddft_h2o_mxvc20.out | 2430 ++++++++--------- 2 files changed, 1203 insertions(+), 1235 deletions(-) diff --git a/QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw b/QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw index 7633af4f3b..cc9fa36177 100644 --- a/QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw +++ b/QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw @@ -32,7 +32,7 @@ tddft cis nroots 10 #print convergence -maxvecs 20 +#maxvecs 20 end task tddft energy @@ -42,7 +42,7 @@ cis algorithm 3 nroots 10 #print convergence -maxvecs 20 +#maxvecs 20 end task tddft energy @@ -50,7 +50,7 @@ task tddft energy tddft nroots 9 #print convergence -maxvecs 36 +#maxvecs 36 end task tddft energy @@ -59,7 +59,7 @@ tddft algorithm 3 nroots 9 #print convergence -maxvecs 36 +#maxvecs 36 end task tddft energy diff --git a/QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out b/QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out index b502537677..8d3f0101cb 100644 --- a/QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out +++ b/QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out @@ -75,7 +75,7 @@ task tddft energy - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ @@ -83,7 +83,7 @@ task tddft energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -108,29 +108,31 @@ task tddft energy Job information --------------- - hostname = arcen - program = ../../../bin/LINUX64/nwchem - date = Thu Jan 27 21:34:51 2011 + hostname = moser + program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem + date = Tue Oct 20 12:50:57 2015 - compiled = Thu_Jan_27_18:50:29_2011 - source = /home/d3y133/nwchem-dev/nwchem-r19858M - nwchem branch = Development - input = tddft_h2o_mxvc20.nw - prefix = tddft_h2o_dat. - data base = ./tddft_h2o_dat.db - status = startup - nproc = 1 - time left = -1s + compiled = Tue_Oct_20_12:33:43_2015 + source = /home/edo/nwchem-6.6 + nwchem branch = 6.6 + nwchem revision = 27746 + ga revision = 10594 + input = tddft_h2o_mxvc20.nw + prefix = tddft_h2o_dat. + data base = ./tddft_h2o_dat.db + status = startup + nproc = 1 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -246,9 +248,6 @@ task tddft energy - library name resolved from: .nwchemrc - library file name is: - Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) @@ -306,6 +305,24 @@ task tddft energy TDDFT H2O B3LYP/6-31G** QA TEST + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 15 3s2p1d + H 6-31G** 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 12 + a2 2 + b1 7 + b2 4 + Caching 1-el integrals General Information @@ -408,60 +425,71 @@ task tddft energy Integral file = ./tddft_h2o_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 58808 + Max. records in memory = 2 Max. records in file = 17699 No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./tddft_h2o_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 313621 + Max. records in memory = 23 Max. recs in file = 94394 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 15.97 15968615 - Stack Space remaining (MW): 16.38 16383754 + Heap Space remaining (MW): 12.69 12691738 + Stack Space remaining (MW): 13.11 13106924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3831043483 -8.55D+01 2.99D-02 3.76D-01 0.4 - d= 0,ls=0.0,diis 2 -76.3778006993 5.30D-03 1.50D-02 4.71D-01 0.6 - d= 0,ls=0.0,diis 3 -76.4187590600 -4.10D-02 1.91D-03 1.12D-02 0.8 - d= 0,ls=0.0,diis 4 -76.4197294137 -9.70D-04 1.79D-04 8.76D-05 1.0 - d= 0,ls=0.0,diis 5 -76.4197379183 -8.50D-06 8.11D-06 7.61D-08 1.3 - d= 0,ls=0.0,diis 6 -76.4197379268 -8.52D-09 1.37D-06 1.22D-09 1.5 + d= 0,ls=0.0,diis 1 -76.3831043482 -8.55D+01 2.99D-02 3.76D-01 0.3 + d= 0,ls=0.0,diis 2 -76.3778001074 5.30D-03 1.50D-02 4.71D-01 0.5 + d= 0,ls=0.0,diis 3 -76.4187590321 -4.10D-02 1.91D-03 1.12D-02 0.6 + d= 0,ls=0.0,diis 4 -76.4197294136 -9.70D-04 1.79D-04 8.76D-05 0.8 + d= 0,ls=0.0,diis 5 -76.4197379182 -8.50D-06 8.11D-06 7.61D-08 0.9 + d= 0,ls=0.0,diis 6 -76.4197379267 -8.52D-09 1.37D-06 1.22D-09 1.0 - Total DFT energy = -76.419737926815 - One electron energy = -123.023412121603 - Coulomb energy = 46.835755724753 - Exchange-Corr. energy = -9.351522912517 + Total DFT energy = -76.419737926699 + One electron energy = -123.023412060652 + Coulomb energy = 46.835755655491 + Exchange-Corr. energy = -9.351522904089 Nuclear repulsion energy = 9.119441382552 Numeric. integr. density = 10.000001105930 - Total iterative time = 1.4s + Total iterative time = 0.9s + 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=-1.913801D+01 Symmetry=a1 - MO Center= -2.2D-13, -2.2D-16, 1.2D-01, r^2= 1.5D-02 + MO Center= -2.2D-13, -2.5D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992881 1 O s Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1 - MO Center= -4.3D-11, -6.3D-13, -8.7D-02, r^2= 5.0D-01 + MO Center= -4.8D-11, -1.9D-12, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.467607 1 O s 6 -0.422149 1 O s - 1 0.210485 1 O s 21 -0.151985 3 H s - 16 -0.151985 2 H s + 2 0.467607 1 O s 6 0.422149 1 O s + 1 -0.210485 1 O s 16 0.151985 2 H s + 21 0.151985 3 H s Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1 - MO Center= 7.3D-11, -1.3D-13, -1.1D-01, r^2= 7.9D-01 + MO Center= 7.5D-11, -4.0D-13, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513997 1 O px 7 0.247229 1 O px @@ -469,103 +497,103 @@ task tddft energy 17 0.157240 2 H s 22 -0.157240 3 H s Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1 - MO Center= -1.1D-11, -8.8D-25, 1.9D-01, r^2= 7.0D-01 + MO Center= -1.3D-13, -1.9D-12, 1.9D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.552652 1 O pz 6 -0.416361 1 O s - 9 -0.364042 1 O pz 2 -0.174171 1 O s + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2 - MO Center= 6.4D-13, 4.5D-13, 9.4D-02, r^2= 5.9D-01 + MO Center= -1.6D-25, 3.6D-12, 9.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643967 1 O py 8 0.494567 1 O py Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 - MO Center= 5.8D-11, 3.7D-13, -6.2D-01, r^2= 2.4D+00 + MO Center= -1.8D-11, -6.2D-25, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.261194 1 O s 17 0.969306 2 H s - 22 0.969306 3 H s 9 0.469997 1 O pz - 5 0.275960 1 O pz + 6 1.261194 1 O s 17 -0.969306 2 H s + 22 -0.969306 3 H s 9 -0.469997 1 O pz + 5 -0.275960 1 O pz Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 - MO Center= -1.0D-10, 4.6D-23, -5.7D-01, r^2= 2.5D+00 + MO Center= -4.6D-12, -2.5D-14, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.286510 3 H s 17 -1.286510 2 H s - 7 0.758485 1 O px 3 0.410623 1 O px + 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 - MO Center= 4.9D-10, 1.9D-13, -2.6D-01, r^2= 1.7D+00 + MO Center= 3.9D-10, 1.5D-13, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.795376 2 H s 22 -0.795376 3 H s - 16 -0.770846 2 H s 21 0.770846 3 H s - 12 0.460025 1 O dxz 3 0.202259 1 O px - 7 0.166493 1 O px + 17 -0.795376 2 H s 22 0.795376 3 H s + 16 0.770846 2 H s 21 -0.770846 3 H s + 12 -0.460025 1 O dxz 3 -0.202259 1 O px + 7 -0.166493 1 O px Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 - MO Center= -4.5D-10, -8.2D-14, -1.7D-01, r^2= 1.5D+00 + MO Center= -3.7D-10, -4.7D-13, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.647808 1 O pz 22 -0.601436 3 H s - 17 -0.601436 2 H s 21 0.566893 3 H s - 16 0.566893 2 H s 9 -0.558050 1 O pz + 5 0.647808 1 O pz 17 -0.601436 2 H s + 22 -0.601436 3 H s 16 0.566893 2 H s + 21 0.566893 3 H s 9 -0.558050 1 O pz 10 0.262150 1 O dxx 6 0.238810 1 O s - 23 -0.164396 3 H px 18 0.164396 2 H px + 18 0.164396 2 H px 23 -0.164396 3 H px Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 - MO Center= 8.8D-14, 1.3D-11, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.5D-13, -5.7D-11, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.037304 1 O py 4 -0.959670 1 O py + 8 -1.037304 1 O py 4 0.959670 1 O py Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 - MO Center= -2.5D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 + MO Center= -7.9D-12, 5.6D-11, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.350168 1 O s 2 0.816729 1 O s - 9 -0.807031 1 O pz 5 0.529853 1 O pz - 21 -0.502430 3 H s 16 -0.502430 2 H s - 22 0.381526 3 H s 17 0.381526 2 H s - 13 0.323630 1 O dyy 15 0.272322 1 O dzz + 6 1.350168 1 O s 2 -0.816729 1 O s + 9 0.807031 1 O pz 5 -0.529853 1 O pz + 16 0.502430 2 H s 21 0.502430 3 H s + 17 -0.381526 2 H s 22 -0.381526 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 - MO Center= 2.7D-13, -2.9D-25, 1.2D-01, r^2= 1.6D+00 + MO Center= -1.3D-11, 1.3D-23, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.795569 1 O px 17 0.963662 2 H s - 22 -0.963662 3 H s 3 0.864461 1 O px - 12 0.157552 1 O dxz 16 0.152362 2 H s - 21 -0.152362 3 H s + 7 1.795569 1 O px 17 -0.963662 2 H s + 22 0.963662 3 H s 3 -0.864461 1 O px + 12 -0.157552 1 O dxz 16 -0.152362 2 H s + 21 0.152362 3 H s Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 - MO Center= 1.5D-11, -1.5D-13, -3.7D-01, r^2= 1.4D+00 + MO Center= 1.3D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -3.527322 1 O s 2 1.425462 1 O s - 9 0.990461 1 O pz 17 0.770199 2 H s - 22 0.770199 3 H s 10 0.625764 1 O dxx - 5 -0.351436 1 O pz 15 0.333460 1 O dzz - 21 0.326676 3 H s 16 0.326676 2 H s + 6 3.527322 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz + 16 -0.326676 2 H s 21 -0.326676 3 H s Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 - MO Center= 8.4D-12, -1.8D-14, -1.3D-01, r^2= 7.7D-01 + MO Center= 2.8D-13, 4.1D-13, -1.3D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.177966 1 O dxy 19 0.350698 2 H py 24 -0.350698 3 H py Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 - MO Center= -3.7D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 + MO Center= -6.3D-12, -5.2D-14, 2.5D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.901910 1 O s 15 -0.788597 1 O dzz 9 -0.519667 1 O pz 2 -0.323895 1 O s - 10 0.255740 1 O dxx 25 0.248205 3 H pz - 20 0.248205 2 H pz 13 0.245550 1 O dyy - 21 -0.237555 3 H s 16 -0.237555 2 H s + 10 0.255740 1 O dxx 20 0.248205 2 H pz + 25 0.248205 3 H pz 13 0.245550 1 O dyy + 16 -0.237555 2 H s 21 -0.237555 3 H s center of mass @@ -583,17 +611,17 @@ task tddft energy L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + 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 -0.803751 -0.401875 -0.401875 0.000000 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.306780 -2.653390 -2.653390 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 -4.442836 -3.236337 -3.236337 2.029839 @@ -638,7 +666,7 @@ task tddft energy Alpha electrons : 5 Beta electrons : 5 No. of roots : 10 - Max subspacesize : 100 + Max subspacesize : 6000 Max iterations : 100 Target root : 1 Target symmetry : none @@ -648,27 +676,27 @@ task tddft energy Memory Information ------------------ - Available GA space size is 32767375 doubles - Available MA space size is 32766361 doubles + Available GA space size is 26213775 doubles + Available MA space size is 26212684 doubles Length of a trial vector is 100 Algorithm : Incore multiple tensor contraction - Estimated peak GA usage is 82875 doubles + Estimated peak GA usage is 1852875 doubles Estimated peak MA usage is 51000 doubles - 10 smallest eigenvalue differences + 10 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 6 b2 0.06535 -0.29196 9.72 - 2 1 4 6 a1 0.06535 -0.37102 11.87 - 3 1 5 7 a2 0.15123 -0.29196 12.06 - 4 1 4 7 b1 0.15123 -0.37102 14.21 - 5 1 3 6 b1 0.06535 -0.51498 15.79 - 6 1 3 7 a1 0.15123 -0.51498 18.13 - 7 1 5 8 a2 0.75685 -0.29196 28.54 - 8 1 2 6 a1 0.06535 -0.99731 28.92 - 9 1 5 9 b2 0.80551 -0.29196 29.86 - 10 1 4 8 b1 0.75685 -0.37102 30.69 + 1 1 5 6 b2 -0.292 0.065 9.723 + 2 1 4 6 a1 -0.371 0.065 11.874 + 3 1 5 7 a2 -0.292 0.151 12.060 + 4 1 4 7 b1 -0.371 0.151 14.211 + 5 1 3 6 b1 -0.515 0.065 15.792 + 6 1 3 7 a1 -0.515 0.151 18.129 + 7 1 5 8 a2 -0.292 0.757 28.540 + 8 1 2 6 a1 -0.997 0.065 28.916 + 9 1 5 9 b2 -0.292 0.806 29.864 + 10 1 4 8 b1 -0.371 0.757 30.691 -------------------------------------------------------- Entering Davidson iterations @@ -676,182 +704,142 @@ task tddft energy Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.24E+00 0.10+100 3.0 - 2 20 0 0.30E-01 0.62E-01 3.0 - 3 30 3 0.61E-02 0.11E-02 3.0 - 4 37 7 0.13E-02 0.42E-04 2.2 - 5 40 10 0.66E-04 0.29E-06 1.3 + 1 10 0 0.24E+00 0.10+100 1.9 + 2 20 0 0.30E-01 0.62E-01 2.0 + 3 30 3 0.61E-02 0.11E-02 1.9 + 4 37 7 0.13E-02 0.42E-04 1.5 + 5 40 10 0.66E-04 0.29E-06 0.8 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -76.419737927 a.u. + Ground state a1 -76.419737926699 a.u. - ------------------------------------------------------- - Root 1 singlet b2 0.295377097 a.u. ( 8.0376232 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y -0.26343 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + ---------------------------------------------------------------------------- + Root 1 singlet b2 0.295377097 a.u. 8.0376 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.26343 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 Transition Moments YY 0.00000 YZ 0.07629 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY -0.95106 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY -1.63778 YYZ 0.00000 YZZ -0.73751 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.01366 + Dipole Oscillator Strength 0.01366 - Occ. 5 b2 --- Virt. 6 a1 0.99951 - ------------------------------------------------------- - Root 2 singlet a2 0.369342122 a.u. ( 10.0503148 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.24181 XZ 0.00000 + Occ. 5 b2 --- Virt. 6 a1 -0.99951 + ---------------------------------------------------------------------------- + Root 2 singlet a2 0.369342122 a.u. 10.0503 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.24181 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Dipole Oscillator Strength 0.00000 - Occ. 5 b2 --- Virt. 7 b1 -0.99928 - ------------------------------------------------------- - Root 3 singlet a1 0.390030664 a.u. ( 10.6132789 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.63051 - Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 + Occ. 5 b2 --- Virt. 7 b1 -0.99928 + ---------------------------------------------------------------------------- + Root 3 singlet a1 0.390030664 a.u. 10.6133 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.63051 + Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78260 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 - Transition Moments ZZZ 3.69654 - Dipole Oscillator Strength 0.10337 + Dipole Oscillator Strength 0.10337 - Occ. 3 b1 --- Virt. 7 b1 0.14371 - Occ. 4 a1 --- Virt. 6 a1 0.98714 - ------------------------------------------------------- - Root 4 singlet b1 0.469576735 a.u. ( 12.7778385 eV) - ------------------------------------------------------- - Transition Moments X -0.49420 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.07646 + Occ. 3 b1 --- Virt. 7 b1 -0.14371 + Occ. 4 a1 --- Virt. 6 a1 0.98714 + ---------------------------------------------------------------------------- + Root 4 singlet b1 0.469576735 a.u. 12.7778 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.49420 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.07646 - Occ. 3 b1 --- Virt. 6 a1 -0.21504 - Occ. 4 a1 --- Virt. 7 b1 -0.97435 - ------------------------------------------------------- - Root 5 singlet b1 0.535612366 a.u. ( 14.5747602 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 -0.21504 + Occ. 4 a1 --- Virt. 7 b1 0.97435 + ---------------------------------------------------------------------------- + Root 5 singlet b1 0.535612365 a.u. 14.5748 eV + ---------------------------------------------------------------------------- Transition Moments X -1.12071 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.01277 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX -7.65908 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY -1.51267 XYZ 0.00000 XZZ -2.70320 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.44848 + Transition Moments XX -0.00000 XY -0.00000 XZ 1.01277 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.44848 - Occ. 3 b1 --- Virt. 6 a1 0.97526 - Occ. 4 a1 --- Virt. 7 b1 -0.21256 - ------------------------------------------------------- - Root 6 singlet a1 0.663605983 a.u. ( 18.0576453 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.75398 - Transition Moments XX -2.03689 XY 0.00000 XZ 0.00000 + Occ. 3 b1 --- Virt. 6 a1 -0.97526 + Occ. 4 a1 --- Virt. 7 b1 -0.21256 + ---------------------------------------------------------------------------- + Root 6 singlet a1 0.663605983 a.u. 18.0576 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.75398 + Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.99076 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.90016 YZZ 0.00000 - Transition Moments ZZZ 3.17499 - Dipole Oscillator Strength 0.25150 + Dipole Oscillator Strength 0.25150 - Occ. 2 a1 --- Virt. 6 a1 0.09486 - Occ. 3 b1 --- Virt. 7 b1 -0.96292 - Occ. 4 a1 --- Virt. 6 a1 0.12508 - Occ. 4 a1 --- Virt. 9 a1 -0.10386 - Occ. 4 a1 --- Virt. 11 a1 -0.08161 - Occ. 5 b2 --- Virt. 10 b2 -0.15800 - ------------------------------------------------------- - Root 7 singlet a2 0.962306522 a.u. ( 26.1857039 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Occ. 2 a1 --- Virt. 6 a1 0.09486 + Occ. 3 b1 --- Virt. 7 b1 0.96292 + Occ. 4 a1 --- Virt. 6 a1 0.12508 + Occ. 4 a1 --- Virt. 9 a1 0.10386 + Occ. 4 a1 --- Virt. 11 a1 -0.08161 + Occ. 5 b2 --- Virt. 10 b2 0.15800 + ---------------------------------------------------------------------------- + Root 7 singlet a2 0.962306522 a.u. 26.1857 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.42398 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 - Occ. 5 b2 --- Virt. 8 b1 0.99956 - ------------------------------------------------------- - Root 8 singlet b2 1.010100767 a.u. ( 27.4862521 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 8 b1 -0.99956 + ---------------------------------------------------------------------------- + Root 8 singlet b2 1.010100767 a.u. 27.4863 eV + ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.40833 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.11228 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 + Dipole Oscillator Strength 0.11228 - Occ. 5 b2 --- Virt. 9 a1 0.97219 - Occ. 5 b2 --- Virt. 11 a1 0.22508 - ------------------------------------------------------- - Root 9 singlet a1 1.020958429 a.u. ( 27.7817042 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.22976 - Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 - Transition Moments ZZZ -1.63951 - Dipole Oscillator Strength 0.03593 + Occ. 5 b2 --- Virt. 9 a1 0.97219 + Occ. 5 b2 --- Virt. 11 a1 -0.22508 + ---------------------------------------------------------------------------- + Root 9 singlet a1 1.020958429 a.u. 27.7817 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.22976 + Transition Moments XX -0.83086 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.20565 YZ -0.00000 ZZ -0.50113 + Dipole Oscillator Strength 0.03593 - Occ. 2 a1 --- Virt. 6 a1 0.93893 - Occ. 4 a1 --- Virt. 9 a1 0.13755 - Occ. 5 b2 --- Virt. 10 b2 0.30541 - ------------------------------------------------------- - Root 10 singlet b1 1.076371786 a.u. ( 29.2895790 eV) - ------------------------------------------------------- - Transition Moments X -0.47819 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.13747 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX -1.33945 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY -0.29917 XYZ 0.00000 XZZ -0.95485 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.16409 + Occ. 2 a1 --- Virt. 6 a1 -0.93893 + Occ. 4 a1 --- Virt. 9 a1 0.13755 + Occ. 5 b2 --- Virt. 10 b2 0.30541 + ---------------------------------------------------------------------------- + Root 10 singlet b1 1.076371786 a.u. 29.2896 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.47819 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.13747 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16409 - Occ. 2 a1 --- Virt. 7 b1 0.58185 - Occ. 3 b1 --- Virt. 9 a1 -0.17115 - Occ. 3 b1 --- Virt. 11 a1 0.07118 - Occ. 4 a1 --- Virt. 8 b1 -0.78998 + Occ. 2 a1 --- Virt. 7 b1 -0.58185 + Occ. 3 b1 --- Virt. 9 a1 0.17115 + Occ. 3 b1 --- Virt. 11 a1 0.07118 + Occ. 4 a1 --- Virt. 8 b1 0.78998 Target root = 1 Target symmetry = none - Ground state energy = -76.419737926815 - Excitation energy = 0.295377097022 - Excited state energy = -76.124360829793 + Ground state energy = -76.419737926699 + Excitation energy = 0.295377096520 + Excited state energy = -76.124360830179 - 10 smallest eigenvalue differences + 10 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 6 b2 0.06535 -0.29196 9.72 - 2 1 4 6 a1 0.06535 -0.37102 11.87 - 3 1 5 7 a2 0.15123 -0.29196 12.06 - 4 1 4 7 b1 0.15123 -0.37102 14.21 - 5 1 3 6 b1 0.06535 -0.51498 15.79 - 6 1 3 7 a1 0.15123 -0.51498 18.13 - 7 1 5 8 a2 0.75685 -0.29196 28.54 - 8 1 2 6 a1 0.06535 -0.99731 28.92 - 9 1 5 9 b2 0.80551 -0.29196 29.86 - 10 1 4 8 b1 0.75685 -0.37102 30.69 + 1 1 5 6 b2 -0.292 0.065 9.723 + 2 1 4 6 a1 -0.371 0.065 11.874 + 3 1 5 7 a2 -0.292 0.151 12.060 + 4 1 4 7 b1 -0.371 0.151 14.211 + 5 1 3 6 b1 -0.515 0.065 15.792 + 6 1 3 7 a1 -0.515 0.151 18.129 + 7 1 5 8 a2 -0.292 0.757 28.540 + 8 1 2 6 a1 -0.997 0.065 28.916 + 9 1 5 9 b2 -0.292 0.806 29.864 + 10 1 4 8 b1 -0.371 0.757 30.691 -------------------------------------------------------- Entering Davidson iterations @@ -859,119 +847,119 @@ task tddft energy Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.73E-01 0.10+100 3.0 - 2 20 0 0.32E-01 0.11E-01 3.0 - 3 30 3 0.16E-01 0.31E-02 3.0 - 4 37 7 0.22E-01 0.22E-02 2.2 - 5 40 8 0.53E-02 0.57E-03 1.2 - 6 42 9 0.63E-03 0.19E-04 1.0 - 7 43 10 0.54E-04 0.11E-06 0.7 + 1 10 0 0.73E-01 0.10+100 1.9 + 2 20 0 0.32E-01 0.11E-01 1.9 + 3 30 3 0.16E-01 0.31E-02 1.9 + 4 37 7 0.22E-01 0.22E-02 1.5 + 5 40 8 0.53E-02 0.57E-03 0.8 + 6 42 9 0.63E-03 0.19E-04 0.7 + 7 43 10 0.54E-04 0.11E-06 0.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -76.419737927 a.u. + Ground state a1 -76.419737926699 a.u. - ------------------------------------------------------- - Root 1 triplet b2 0.267147390 a.u. ( 7.2694534 eV) - ------------------------------------------------------- + ---------------------------------------------------------------------------- + Root 1 triplet b2 0.267147390 a.u. 7.2695 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 6 a1 -0.99846 - ------------------------------------------------------- - Root 2 triplet a1 0.344563423 a.u. ( 9.3760518 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 6 a1 0.99846 + ---------------------------------------------------------------------------- + Root 2 triplet a1 0.344563422 a.u. 9.3761 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 7 b1 0.06686 - Occ. 4 a1 --- Virt. 6 a1 -0.99542 - Occ. 4 a1 --- Virt. 9 a1 -0.05058 - ------------------------------------------------------- - Root 3 triplet a2 0.349308062 a.u. ( 9.5051600 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 7 b1 0.06686 + Occ. 4 a1 --- Virt. 6 a1 0.99542 + Occ. 4 a1 --- Virt. 9 a1 -0.05058 + ---------------------------------------------------------------------------- + Root 3 triplet a2 0.349308062 a.u. 9.5052 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 7 b1 -0.99797 - ------------------------------------------------------- - Root 4 triplet b1 0.418901619 a.u. ( 11.3988979 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 7 b1 -0.99797 + ---------------------------------------------------------------------------- + Root 4 triplet b1 0.418901619 a.u. 11.3989 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 6 a1 0.24097 - Occ. 4 a1 --- Virt. 7 b1 -0.96674 - Occ. 4 a1 --- Virt. 8 b1 -0.06489 - ------------------------------------------------------- - Root 5 triplet b1 0.482245459 a.u. ( 13.1225722 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 -0.24097 + Occ. 4 a1 --- Virt. 7 b1 -0.96674 + Occ. 4 a1 --- Virt. 8 b1 -0.06489 + ---------------------------------------------------------------------------- + Root 5 triplet b1 0.482245459 a.u. 13.1226 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 6 a1 0.96696 - Occ. 3 b1 --- Virt. 9 a1 0.05175 - Occ. 4 a1 --- Virt. 7 b1 0.24346 - ------------------------------------------------------- - Root 6 triplet a1 0.547157984 a.u. ( 14.8889326 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 -0.96696 + Occ. 3 b1 --- Virt. 9 a1 0.05175 + Occ. 4 a1 --- Virt. 7 b1 0.24346 + ---------------------------------------------------------------------------- + Root 6 triplet a1 0.547157984 a.u. 14.8889 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 -0.05763 - Occ. 3 b1 --- Virt. 7 b1 -0.99063 - Occ. 3 b1 --- Virt. 8 b1 -0.07149 - Occ. 3 b1 --- Virt. 12 b1 -0.05439 - Occ. 4 a1 --- Virt. 6 a1 -0.07162 - ------------------------------------------------------- - Root 7 triplet a1 0.946721265 a.u. ( 25.7616073 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 0.05763 + Occ. 3 b1 --- Virt. 7 b1 -0.99063 + Occ. 3 b1 --- Virt. 8 b1 -0.07149 + Occ. 3 b1 --- Virt. 12 b1 -0.05439 + Occ. 4 a1 --- Virt. 6 a1 0.07162 + ---------------------------------------------------------------------------- + Root 7 triplet a1 0.946721265 a.u. 25.7616 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 0.87385 - Occ. 2 a1 --- Virt. 9 a1 0.06323 - Occ. 3 b1 --- Virt. 7 b1 -0.07834 - Occ. 3 b1 --- Virt. 8 b1 0.05758 - Occ. 3 b1 --- Virt. 12 b1 0.05417 - Occ. 4 a1 --- Virt. 9 a1 -0.23540 - Occ. 4 a1 --- Virt. 11 a1 -0.08491 - Occ. 5 b2 --- Virt. 10 b2 -0.39142 - ------------------------------------------------------- - Root 8 triplet a2 0.949755044 a.u. ( 25.8441607 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 0.87385 + Occ. 2 a1 --- Virt. 9 a1 -0.06323 + Occ. 3 b1 --- Virt. 7 b1 0.07834 + Occ. 3 b1 --- Virt. 8 b1 -0.05758 + Occ. 3 b1 --- Virt. 12 b1 -0.05417 + Occ. 4 a1 --- Virt. 9 a1 0.23540 + Occ. 4 a1 --- Virt. 11 a1 -0.08491 + Occ. 5 b2 --- Virt. 10 b2 0.39142 + ---------------------------------------------------------------------------- + Root 8 triplet a2 0.949755044 a.u. 25.8442 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 8 b1 -0.99852 - ------------------------------------------------------- - Root 9 triplet b2 0.971912592 a.u. ( 26.4470985 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 8 b1 -0.99852 + ---------------------------------------------------------------------------- + Root 9 triplet b2 0.971912592 a.u. 26.4471 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 a1 --- Virt. 10 b2 0.12215 - Occ. 5 b2 --- Virt. 9 a1 0.97740 - Occ. 5 b2 --- Virt. 11 a1 0.16502 - ------------------------------------------------------- - Root 10 triplet a1 0.999273171 a.u. ( 27.1916181 eV) - ------------------------------------------------------- + Occ. 4 a1 --- Virt. 10 b2 0.12215 + Occ. 5 b2 --- Virt. 9 a1 0.97740 + Occ. 5 b2 --- Virt. 11 a1 -0.16502 + ---------------------------------------------------------------------------- + Root 10 triplet a1 0.999273171 a.u. 27.1916 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 -0.45129 - Occ. 4 a1 --- Virt. 9 a1 -0.18917 - Occ. 4 a1 --- Virt. 11 a1 -0.18125 - Occ. 5 b2 --- Virt. 10 b2 -0.85139 + Occ. 2 a1 --- Virt. 6 a1 -0.45129 + Occ. 4 a1 --- Virt. 9 a1 0.18917 + Occ. 4 a1 --- Virt. 11 a1 -0.18125 + Occ. 5 b2 --- Virt. 10 b2 0.85139 Target root = 1 Target symmetry = none - Ground state energy = -76.419737926815 - Excitation energy = 0.267147390082 - Excited state energy = -76.152590536733 + Ground state energy = -76.419737926699 + Excitation energy = 0.267147389620 + Excited state energy = -76.152590537079 - Task times cpu: 28.1s wall: 28.2s + Task times cpu: 18.5s wall: 18.6s NWChem Input Module @@ -986,6 +974,24 @@ task tddft energy TDDFT H2O B3LYP/6-31G** QA TEST + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 15 3s2p1d + H 6-31G** 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 12 + a2 2 + b1 7 + b2 4 + Caching 1-el integrals General Information @@ -1070,64 +1076,75 @@ TDDFT H2O B3LYP/6-31G** QA TEST 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a2 15 a1 - Time after variat. SCF: 28.1 - Time prior to 1st pass: 28.1 + Time after variat. SCF: 18.6 + Time prior to 1st pass: 18.6 #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% Integral file = ./tddft_h2o_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 58808 + Max. records in memory = 2 Max. records in file = 17697 No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./tddft_h2o_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 313621 + Max. records in memory = 23 Max. recs in file = 94384 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 15.97 15968615 - Stack Space remaining (MW): 16.38 16383754 + Heap Space remaining (MW): 12.69 12691738 + Stack Space remaining (MW): 13.11 13106924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.06D-07 7.63D-12 28.4 - d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 6.71D-08 1.13D-11 28.7 + d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.06D-07 7.64D-12 18.8 + d= 0,ls=0.0,diis 2 -76.4197379269 1.42D-14 6.71D-08 1.13D-11 19.0 - Total DFT energy = -76.419737926970 - One electron energy = -123.023468270435 - Coulomb energy = 46.835818766090 - Exchange-Corr. energy = -9.351529805176 + Total DFT energy = -76.419737926854 + One electron energy = -123.023468265924 + Coulomb energy = 46.835818761085 + Exchange-Corr. energy = -9.351529804566 Nuclear repulsion energy = 9.119441382552 - Numeric. integr. density = 10.000001105933 + Numeric. integr. density = 10.000001105934 - Total iterative time = 0.5s + Total iterative time = 0.4s + 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=-1.913801D+01 Symmetry=a1 - MO Center= -2.3D-13, -1.4D-17, 1.2D-01, r^2= 1.5D-02 + MO Center= -8.5D-22, 1.4D-31, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992881 1 O s Vector 2 Occ=2.000000D+00 E=-9.973141D-01 Symmetry=a1 - MO Center= -5.2D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 + MO Center= -5.4D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.467607 1 O s 6 -0.422148 1 O s - 1 0.210485 1 O s 21 -0.151985 3 H s - 16 -0.151985 2 H s + 2 0.467607 1 O s 6 0.422148 1 O s + 1 -0.210485 1 O s 16 0.151985 2 H s + 21 0.151985 3 H s Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 - MO Center= 8.1D-11, -1.5D-13, -1.1D-01, r^2= 7.9D-01 + MO Center= 5.2D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513996 1 O px 7 0.247229 1 O px @@ -1135,20 +1152,20 @@ TDDFT H2O B3LYP/6-31G** QA TEST 17 0.157240 2 H s 22 -0.157240 3 H s Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 - MO Center= -1.1D-11, 3.2D-24, 1.9D-01, r^2= 7.0D-01 + MO Center= -1.1D-18, -1.1D-28, 1.9D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.552652 1 O pz 6 0.416361 1 O s 9 0.364042 1 O pz 2 0.174171 1 O s Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 - MO Center= -4.0D-13, 7.7D-13, 9.4D-02, r^2= 5.9D-01 + MO Center= -6.5D-13, 7.1D-13, 9.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.643967 1 O py 8 -0.494567 1 O py + 4 0.643967 1 O py 8 0.494567 1 O py Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 - MO Center= 1.4D-11, 7.3D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= 1.7D-11, 1.1D-13, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.261195 1 O s 17 -0.969306 2 H s @@ -1156,14 +1173,14 @@ TDDFT H2O B3LYP/6-31G** QA TEST 5 -0.275960 1 O pz Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 - MO Center= -5.7D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 + MO Center= -4.2D-11, 7.6D-14, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.286510 3 H s 17 1.286510 2 H s + 17 1.286510 2 H s 22 -1.286510 3 H s 7 -0.758485 1 O px 3 -0.410623 1 O px Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 - MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 + MO Center= 4.1D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.795376 2 H s 22 0.795376 3 H s @@ -1172,66 +1189,66 @@ TDDFT H2O B3LYP/6-31G** QA TEST 7 -0.166493 1 O px Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 - MO Center= -3.8D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 + MO Center= -3.6D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.647807 1 O pz 22 -0.601436 3 H s - 17 -0.601436 2 H s 21 0.566894 3 H s - 16 0.566894 2 H s 9 -0.558049 1 O pz + 5 0.647807 1 O pz 17 -0.601436 2 H s + 22 -0.601436 3 H s 16 0.566894 2 H s + 21 0.566894 3 H s 9 -0.558049 1 O pz 10 0.262150 1 O dxx 6 0.238812 1 O s - 23 -0.164396 3 H px 18 0.164396 2 H px + 18 0.164396 2 H px 23 -0.164396 3 H px Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 - MO Center= -1.6D-13, 5.5D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= -3.2D-13, 1.2D-11, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.037304 1 O py 4 -0.959670 1 O py + 8 -1.037304 1 O py 4 0.959670 1 O py Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 - MO Center= -2.0D-11, -5.2D-12, 2.6D-01, r^2= 1.5D+00 + MO Center= -1.8D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.350166 1 O s 2 0.816728 1 O s - 9 -0.807033 1 O pz 5 0.529854 1 O pz - 21 -0.502429 3 H s 16 -0.502429 2 H s - 22 0.381525 3 H s 17 0.381525 2 H s - 13 0.323630 1 O dyy 15 0.272322 1 O dzz + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz + 16 0.502429 2 H s 21 0.502429 3 H s + 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 - MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 + MO Center= -2.6D-12, 1.3D-23, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.795569 1 O px 22 -0.963662 3 H s - 17 0.963662 2 H s 3 0.864461 1 O px - 12 0.157552 1 O dxz 16 0.152363 2 H s - 21 -0.152363 3 H s + 7 1.795569 1 O px 17 -0.963662 2 H s + 22 0.963662 3 H s 3 -0.864461 1 O px + 12 -0.157552 1 O dxz 16 -0.152363 2 H s + 21 0.152363 3 H s Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 - MO Center= 1.6D-11, 3.1D-13, -3.7D-01, r^2= 1.4D+00 + MO Center= 1.4D-11, 3.0D-13, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -3.527323 1 O s 2 1.425462 1 O s - 9 0.990461 1 O pz 17 0.770199 2 H s - 22 0.770199 3 H s 10 0.625764 1 O dxx - 5 -0.351436 1 O pz 15 0.333460 1 O dzz - 21 0.326676 3 H s 16 0.326676 2 H s + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz + 16 -0.326676 2 H s 21 -0.326676 3 H s Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 - MO Center= 5.2D-13, 1.3D-14, -1.3D-01, r^2= 7.7D-01 + MO Center= -1.9D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.177966 1 O dxy 19 0.350698 2 H py 24 -0.350698 3 H py Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 - MO Center= -6.2D-12, -9.2D-14, 2.5D-02, r^2= 8.4D-01 + MO Center= -1.6D-12, 4.2D-14, 2.5D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.901910 1 O s 15 -0.788597 1 O dzz 9 -0.519667 1 O pz 2 -0.323896 1 O s - 10 0.255739 1 O dxx 25 0.248206 3 H pz - 20 0.248206 2 H pz 13 0.245549 1 O dyy - 21 -0.237555 3 H s 16 -0.237555 2 H s + 10 0.255739 1 O dxx 20 0.248206 2 H pz + 25 0.248206 3 H pz 13 0.245549 1 O dyy + 16 -0.237555 2 H s 21 -0.237555 3 H s center of mass @@ -1249,17 +1266,17 @@ TDDFT H2O B3LYP/6-31G** QA TEST L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + 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 -0.803750 -0.401875 -0.401875 0.000000 2 2 0 0 -3.194728 -3.656402 -3.656402 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 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -5.306781 -2.653391 -2.653391 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 -4.442837 -3.236338 -3.236338 2.029839 @@ -1304,7 +1321,7 @@ TDDFT H2O B3LYP/6-31G** QA TEST Alpha electrons : 5 Beta electrons : 5 No. of roots : 10 - Max subspacesize : 100 + Max subspacesize : 6000 Max iterations : 100 Target root : 1 Target symmetry : none @@ -1314,27 +1331,27 @@ TDDFT H2O B3LYP/6-31G** QA TEST Memory Information ------------------ - Available GA space size is 32767375 doubles - Available MA space size is 32766361 doubles + Available GA space size is 26213775 doubles + Available MA space size is 26212684 doubles Length of a trial vector is 100 Estimated peak GA usage is 53075 doubles Estimated peak MA usage is 1301000 doubles - Estimated peak DRA usage is 30000 doubles + Estimated peak DRA usage is 1800000 doubles - 10 smallest eigenvalue differences + 10 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 6 b2 0.06535 -0.29196 9.72 - 2 1 4 6 a1 0.06535 -0.37102 11.87 - 3 1 5 7 a2 0.15123 -0.29196 12.06 - 4 1 4 7 b1 0.15123 -0.37102 14.21 - 5 1 3 6 b1 0.06535 -0.51498 15.79 - 6 1 3 7 a1 0.15123 -0.51498 18.13 - 7 1 5 8 a2 0.75685 -0.29196 28.54 - 8 1 2 6 a1 0.06535 -0.99731 28.92 - 9 1 5 9 b2 0.80551 -0.29196 29.86 - 10 1 4 8 b1 0.75685 -0.37102 30.69 + 1 1 5 6 b2 -0.292 0.065 9.723 + 2 1 4 6 a1 -0.371 0.065 11.874 + 3 1 5 7 a2 -0.292 0.151 12.060 + 4 1 4 7 b1 -0.371 0.151 14.211 + 5 1 3 6 b1 -0.515 0.065 15.792 + 6 1 3 7 a1 -0.515 0.151 18.129 + 7 1 5 8 a2 -0.292 0.757 28.540 + 8 1 2 6 a1 -0.997 0.065 28.916 + 9 1 5 9 b2 -0.292 0.806 29.864 + 10 1 4 8 b1 -0.371 0.757 30.691 -------------------------------------------------------- Entering Davidson iterations @@ -1342,182 +1359,142 @@ TDDFT H2O B3LYP/6-31G** QA TEST Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.24E+00 0.10+100 3.0 - 2 20 0 0.30E-01 0.62E-01 3.0 - 3 30 3 0.61E-02 0.11E-02 3.0 - 4 37 7 0.13E-02 0.42E-04 2.2 - 5 40 10 0.66E-04 0.29E-06 1.2 + 1 10 0 0.24E+00 0.10+100 2.0 + 2 20 0 0.30E-01 0.62E-01 2.0 + 3 30 3 0.61E-02 0.11E-02 2.0 + 4 37 7 0.13E-02 0.42E-04 1.5 + 5 40 10 0.66E-04 0.29E-06 0.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -76.419737927 a.u. + Ground state a1 -76.419737926854 a.u. - ------------------------------------------------------- - Root 1 singlet b2 0.295376754 a.u. ( 8.0376139 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.26343 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.07629 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.95106 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 1.63778 YYZ 0.00000 YZZ 0.73751 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.01366 + ---------------------------------------------------------------------------- + Root 1 singlet b2 0.295376754 a.u. 8.0376 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.26343 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.07629 ZZ -0.00000 + Dipole Oscillator Strength 0.01366 - Occ. 5 b2 --- Virt. 6 a1 -0.99951 - ------------------------------------------------------- - Root 2 singlet a2 0.369341847 a.u. ( 10.0503073 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.24180 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Occ. 5 b2 --- Virt. 6 a1 -0.99951 + ---------------------------------------------------------------------------- + Root 2 singlet a2 0.369341847 a.u. 10.0503 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.24180 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 - Occ. 5 b2 --- Virt. 7 b1 -0.99928 - ------------------------------------------------------- - Root 3 singlet a1 0.390030371 a.u. ( 10.6132709 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.63051 - Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78259 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 - Transition Moments ZZZ 3.69654 - Dipole Oscillator Strength 0.10337 + Occ. 5 b2 --- Virt. 7 b1 -0.99928 + ---------------------------------------------------------------------------- + Root 3 singlet a1 0.390030371 a.u. 10.6133 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.63051 + Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.11256 YZ -0.00000 ZZ -0.47960 + Dipole Oscillator Strength 0.10337 - Occ. 3 b1 --- Virt. 7 b1 -0.14371 - Occ. 4 a1 --- Virt. 6 a1 0.98714 - ------------------------------------------------------- - Root 4 singlet b1 0.469576539 a.u. ( 12.7778332 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 7 b1 -0.14371 + Occ. 4 a1 --- Virt. 6 a1 0.98714 + ---------------------------------------------------------------------------- + Root 4 singlet b1 0.469576539 a.u. 12.7778 eV + ---------------------------------------------------------------------------- Transition Moments X 0.49420 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.07646 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.07646 - Occ. 3 b1 --- Virt. 6 a1 -0.21504 - Occ. 4 a1 --- Virt. 7 b1 0.97435 - ------------------------------------------------------- - Root 5 singlet b1 0.535612101 a.u. ( 14.5747530 eV) - ------------------------------------------------------- - Transition Moments X 1.12071 Y 0.00000 Z 0.00000 + Occ. 3 b1 --- Virt. 6 a1 -0.21504 + Occ. 4 a1 --- Virt. 7 b1 0.97435 + ---------------------------------------------------------------------------- + Root 5 singlet b1 0.535612101 a.u. 14.5748 eV + ---------------------------------------------------------------------------- + Transition Moments X 1.12071 Y -0.00000 Z -0.00000 Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.44848 + Dipole Oscillator Strength 0.44848 - Occ. 3 b1 --- Virt. 6 a1 0.97526 - Occ. 4 a1 --- Virt. 7 b1 0.21256 - ------------------------------------------------------- - Root 6 singlet a1 0.663605774 a.u. ( 18.0576396 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.75398 - Transition Moments XX 2.03689 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.12328 YZ 0.00000 ZZ 0.65306 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.99076 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.90016 YZZ 0.00000 - Transition Moments ZZZ -3.17499 - Dipole Oscillator Strength 0.25150 + Occ. 3 b1 --- Virt. 6 a1 0.97526 + Occ. 4 a1 --- Virt. 7 b1 0.21256 + ---------------------------------------------------------------------------- + Root 6 singlet a1 0.663605774 a.u. 18.0576 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.75398 + Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 + Dipole Oscillator Strength 0.25150 - Occ. 2 a1 --- Virt. 6 a1 0.09486 - Occ. 3 b1 --- Virt. 7 b1 -0.96292 - Occ. 4 a1 --- Virt. 6 a1 -0.12508 - Occ. 4 a1 --- Virt. 9 a1 -0.10386 - Occ. 4 a1 --- Virt. 11 a1 -0.08161 - Occ. 5 b2 --- Virt. 10 b2 -0.15800 - ------------------------------------------------------- - Root 7 singlet a2 0.962306208 a.u. ( 26.1856954 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Occ. 2 a1 --- Virt. 6 a1 0.09486 + Occ. 3 b1 --- Virt. 7 b1 0.96292 + Occ. 4 a1 --- Virt. 6 a1 0.12508 + Occ. 4 a1 --- Virt. 9 a1 0.10386 + Occ. 4 a1 --- Virt. 11 a1 -0.08161 + Occ. 5 b2 --- Virt. 10 b2 0.15800 + ---------------------------------------------------------------------------- + Root 7 singlet a2 0.962306208 a.u. 26.1857 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 - Occ. 5 b2 --- Virt. 8 b1 0.99956 - ------------------------------------------------------- - Root 8 singlet b2 1.010100569 a.u. ( 27.4862467 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.40833 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.11228 + Occ. 5 b2 --- Virt. 8 b1 -0.99956 + ---------------------------------------------------------------------------- + Root 8 singlet b2 1.010100569 a.u. 27.4862 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.40833 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 + Dipole Oscillator Strength 0.11228 - Occ. 5 b2 --- Virt. 9 a1 -0.97219 - Occ. 5 b2 --- Virt. 11 a1 -0.22508 - ------------------------------------------------------- - Root 9 singlet a1 1.020958106 a.u. ( 27.7816954 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.22976 - Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 - Transition Moments ZZZ -1.63951 - Dipole Oscillator Strength 0.03593 + Occ. 5 b2 --- Virt. 9 a1 0.97219 + Occ. 5 b2 --- Virt. 11 a1 -0.22508 + ---------------------------------------------------------------------------- + Root 9 singlet a1 1.020958106 a.u. 27.7817 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.22976 + Transition Moments XX 0.83086 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.20565 YZ -0.00000 ZZ 0.50113 + Dipole Oscillator Strength 0.03593 - Occ. 2 a1 --- Virt. 6 a1 -0.93893 - Occ. 4 a1 --- Virt. 9 a1 -0.13755 - Occ. 5 b2 --- Virt. 10 b2 -0.30541 - ------------------------------------------------------- - Root 10 singlet b1 1.076371535 a.u. ( 29.2895722 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 0.93893 + Occ. 4 a1 --- Virt. 9 a1 -0.13755 + Occ. 5 b2 --- Virt. 10 b2 -0.30541 + ---------------------------------------------------------------------------- + Root 10 singlet b1 1.076371535 a.u. 29.2896 eV + ---------------------------------------------------------------------------- Transition Moments X 0.47819 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.13748 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 1.33946 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.29917 XYZ 0.00000 XZZ 0.95485 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.16409 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.13748 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16409 - Occ. 2 a1 --- Virt. 7 b1 0.58185 - Occ. 3 b1 --- Virt. 9 a1 0.17115 - Occ. 3 b1 --- Virt. 11 a1 -0.07118 - Occ. 4 a1 --- Virt. 8 b1 0.78998 + Occ. 2 a1 --- Virt. 7 b1 -0.58185 + Occ. 3 b1 --- Virt. 9 a1 0.17115 + Occ. 3 b1 --- Virt. 11 a1 0.07118 + Occ. 4 a1 --- Virt. 8 b1 0.78998 Target root = 1 Target symmetry = none - Ground state energy = -76.419737926970 - Excitation energy = 0.295376754447 - Excited state energy = -76.124361172523 + Ground state energy = -76.419737926854 + Excitation energy = 0.295376754474 + Excited state energy = -76.124361172379 - 10 smallest eigenvalue differences + 10 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 6 b2 0.06535 -0.29196 9.72 - 2 1 4 6 a1 0.06535 -0.37102 11.87 - 3 1 5 7 a2 0.15123 -0.29196 12.06 - 4 1 4 7 b1 0.15123 -0.37102 14.21 - 5 1 3 6 b1 0.06535 -0.51498 15.79 - 6 1 3 7 a1 0.15123 -0.51498 18.13 - 7 1 5 8 a2 0.75685 -0.29196 28.54 - 8 1 2 6 a1 0.06535 -0.99731 28.92 - 9 1 5 9 b2 0.80551 -0.29196 29.86 - 10 1 4 8 b1 0.75685 -0.37102 30.69 + 1 1 5 6 b2 -0.292 0.065 9.723 + 2 1 4 6 a1 -0.371 0.065 11.874 + 3 1 5 7 a2 -0.292 0.151 12.060 + 4 1 4 7 b1 -0.371 0.151 14.211 + 5 1 3 6 b1 -0.515 0.065 15.792 + 6 1 3 7 a1 -0.515 0.151 18.129 + 7 1 5 8 a2 -0.292 0.757 28.540 + 8 1 2 6 a1 -0.997 0.065 28.916 + 9 1 5 9 b2 -0.292 0.806 29.864 + 10 1 4 8 b1 -0.371 0.757 30.691 -------------------------------------------------------- Entering Davidson iterations @@ -1525,119 +1502,119 @@ TDDFT H2O B3LYP/6-31G** QA TEST Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.73E-01 0.10+100 3.0 - 2 20 0 0.32E-01 0.11E-01 3.0 - 3 30 3 0.16E-01 0.31E-02 3.0 - 4 37 7 0.22E-01 0.22E-02 2.2 - 5 40 8 0.53E-02 0.57E-03 1.2 - 6 42 9 0.63E-03 0.19E-04 1.0 - 7 43 10 0.54E-04 0.11E-06 0.7 + 1 10 0 0.73E-01 0.10+100 2.0 + 2 20 0 0.32E-01 0.11E-01 2.0 + 3 30 3 0.16E-01 0.31E-02 2.0 + 4 37 7 0.22E-01 0.22E-02 1.5 + 5 40 8 0.53E-02 0.57E-03 0.9 + 6 42 9 0.63E-03 0.19E-04 0.7 + 7 43 10 0.54E-04 0.11E-06 0.6 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -76.419737927 a.u. + Ground state a1 -76.419737926854 a.u. - ------------------------------------------------------- - Root 1 triplet b2 0.267147049 a.u. ( 7.2694442 eV) - ------------------------------------------------------- + ---------------------------------------------------------------------------- + Root 1 triplet b2 0.267147049 a.u. 7.2694 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 6 a1 0.99846 - ------------------------------------------------------- - Root 2 triplet a1 0.344563209 a.u. ( 9.3760460 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 6 a1 -0.99846 + ---------------------------------------------------------------------------- + Root 2 triplet a1 0.344563209 a.u. 9.3760 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 7 b1 0.06686 - Occ. 4 a1 --- Virt. 6 a1 0.99542 - Occ. 4 a1 --- Virt. 9 a1 -0.05058 - ------------------------------------------------------- - Root 3 triplet a2 0.349307772 a.u. ( 9.5051521 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 7 b1 -0.06686 + Occ. 4 a1 --- Virt. 6 a1 -0.99542 + Occ. 4 a1 --- Virt. 9 a1 0.05058 + ---------------------------------------------------------------------------- + Root 3 triplet a2 0.349307772 a.u. 9.5052 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 7 b1 -0.99797 - ------------------------------------------------------- - Root 4 triplet b1 0.418901449 a.u. ( 11.3988933 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 7 b1 0.99797 + ---------------------------------------------------------------------------- + Root 4 triplet b1 0.418901449 a.u. 11.3989 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 6 a1 -0.24097 - Occ. 4 a1 --- Virt. 7 b1 -0.96674 - Occ. 4 a1 --- Virt. 8 b1 -0.06489 - ------------------------------------------------------- - Root 5 triplet b1 0.482245154 a.u. ( 13.1225639 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 -0.24097 + Occ. 4 a1 --- Virt. 7 b1 -0.96674 + Occ. 4 a1 --- Virt. 8 b1 -0.06489 + ---------------------------------------------------------------------------- + Root 5 triplet b1 0.482245154 a.u. 13.1226 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 6 a1 -0.96696 - Occ. 3 b1 --- Virt. 9 a1 0.05175 - Occ. 4 a1 --- Virt. 7 b1 0.24346 - ------------------------------------------------------- - Root 6 triplet a1 0.547157754 a.u. ( 14.8889264 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 -0.96696 + Occ. 3 b1 --- Virt. 9 a1 0.05175 + Occ. 4 a1 --- Virt. 7 b1 0.24346 + ---------------------------------------------------------------------------- + Root 6 triplet a1 0.547157754 a.u. 14.8889 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 0.05763 - Occ. 3 b1 --- Virt. 7 b1 0.99063 - Occ. 3 b1 --- Virt. 8 b1 0.07149 - Occ. 3 b1 --- Virt. 12 b1 -0.05439 - Occ. 4 a1 --- Virt. 6 a1 -0.07162 - ------------------------------------------------------- - Root 7 triplet a1 0.946720987 a.u. ( 25.7615998 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 -0.05763 + Occ. 3 b1 --- Virt. 7 b1 0.99063 + Occ. 3 b1 --- Virt. 8 b1 0.07149 + Occ. 3 b1 --- Virt. 12 b1 0.05439 + Occ. 4 a1 --- Virt. 6 a1 -0.07162 + ---------------------------------------------------------------------------- + Root 7 triplet a1 0.946720987 a.u. 25.7616 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 0.87385 - Occ. 2 a1 --- Virt. 9 a1 -0.06323 - Occ. 3 b1 --- Virt. 7 b1 -0.07834 - Occ. 3 b1 --- Virt. 8 b1 0.05758 - Occ. 3 b1 --- Virt. 12 b1 -0.05417 - Occ. 4 a1 --- Virt. 9 a1 -0.23540 - Occ. 4 a1 --- Virt. 11 a1 -0.08491 - Occ. 5 b2 --- Virt. 10 b2 -0.39142 - ------------------------------------------------------- - Root 8 triplet a2 0.949754726 a.u. ( 25.8441520 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 0.87385 + Occ. 2 a1 --- Virt. 9 a1 -0.06323 + Occ. 3 b1 --- Virt. 7 b1 0.07834 + Occ. 3 b1 --- Virt. 8 b1 -0.05758 + Occ. 3 b1 --- Virt. 12 b1 -0.05417 + Occ. 4 a1 --- Virt. 9 a1 0.23540 + Occ. 4 a1 --- Virt. 11 a1 -0.08491 + Occ. 5 b2 --- Virt. 10 b2 0.39142 + ---------------------------------------------------------------------------- + Root 8 triplet a2 0.949754726 a.u. 25.8442 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 8 b1 -0.99852 - ------------------------------------------------------- - Root 9 triplet b2 0.971912378 a.u. ( 26.4470927 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 8 b1 0.99852 + ---------------------------------------------------------------------------- + Root 9 triplet b2 0.971912378 a.u. 26.4471 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 a1 --- Virt. 10 b2 -0.12215 - Occ. 5 b2 --- Virt. 9 a1 -0.97740 - Occ. 5 b2 --- Virt. 11 a1 -0.16502 - ------------------------------------------------------- - Root 10 triplet a1 0.999273022 a.u. ( 27.1916140 eV) - ------------------------------------------------------- + Occ. 4 a1 --- Virt. 10 b2 -0.12215 + Occ. 5 b2 --- Virt. 9 a1 -0.97740 + Occ. 5 b2 --- Virt. 11 a1 0.16502 + ---------------------------------------------------------------------------- + Root 10 triplet a1 0.999273022 a.u. 27.1916 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 0.45129 - Occ. 4 a1 --- Virt. 9 a1 0.18917 - Occ. 4 a1 --- Virt. 11 a1 0.18125 - Occ. 5 b2 --- Virt. 10 b2 0.85139 + Occ. 2 a1 --- Virt. 6 a1 0.45129 + Occ. 4 a1 --- Virt. 9 a1 -0.18917 + Occ. 4 a1 --- Virt. 11 a1 0.18125 + Occ. 5 b2 --- Virt. 10 b2 -0.85139 Target root = 1 Target symmetry = none - Ground state energy = -76.419737926970 - Excitation energy = 0.267147048664 - Excited state energy = -76.152590878305 + Ground state energy = -76.419737926854 + Excitation energy = 0.267147048686 + Excited state energy = -76.152590878168 - Task times cpu: 27.3s wall: 27.4s + Task times cpu: 18.4s wall: 18.5s NWChem Input Module @@ -1652,6 +1629,24 @@ TDDFT H2O B3LYP/6-31G** QA TEST TDDFT H2O B3LYP/6-31G** QA TEST + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 15 3s2p1d + H 6-31G** 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 12 + a2 2 + b1 7 + b2 4 + Caching 1-el integrals General Information @@ -1736,100 +1731,111 @@ TDDFT H2O B3LYP/6-31G** QA TEST 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a2 15 a1 - Time after variat. SCF: 55.5 - Time prior to 1st pass: 55.5 + Time after variat. SCF: 37.0 + Time prior to 1st pass: 37.0 #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% Integral file = ./tddft_h2o_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 58806 + Max. records in memory = 2 Max. records in file = 17697 No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./tddft_h2o_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 313621 + Max. records in memory = 23 Max. recs in file = 94384 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 15.97 15968615 - Stack Space remaining (MW): 16.38 16383754 + Heap Space remaining (MW): 12.69 12691738 + Stack Space remaining (MW): 13.11 13106924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.17D-08 9.43D-14 55.8 - d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 7.62D-09 1.60D-13 56.0 + d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.17D-08 9.42D-14 37.2 + d= 0,ls=0.0,diis 2 -76.4197379269 -2.98D-13 7.62D-09 1.60D-13 37.4 - Total DFT energy = -76.419737926971 - One electron energy = -123.023474430090 - Coulomb energy = 46.835825759709 - Exchange-Corr. energy = -9.351530639141 + Total DFT energy = -76.419737926855 + One electron energy = -123.023474430511 + Coulomb energy = 46.835825760308 + Exchange-Corr. energy = -9.351530639204 Nuclear repulsion energy = 9.119441382552 Numeric. integr. density = 10.000001105934 - Total iterative time = 0.5s + Total iterative time = 0.4s + 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=-1.913801D+01 Symmetry=a1 - MO Center= -2.3D-13, 1.1D-16, 1.2D-01, r^2= 1.5D-02 + MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992881 1 O s Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 - MO Center= -5.1D-11, -8.1D-13, -8.7D-02, r^2= 5.0D-01 + MO Center= -5.2D-11, -8.3D-13, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467607 1 O s 6 0.422148 1 O s - 1 -0.210485 1 O s 21 0.151985 3 H s - 16 0.151985 2 H s + 1 -0.210485 1 O s 16 0.151985 2 H s + 21 0.151985 3 H s Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 - MO Center= 7.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 + MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.513996 1 O px 7 -0.247229 1 O px - 16 -0.244124 2 H s 21 0.244124 3 H s - 17 -0.157241 2 H s 22 0.157241 3 H s + 3 0.513996 1 O px 7 0.247229 1 O px + 16 0.244124 2 H s 21 -0.244124 3 H s + 17 0.157241 2 H s 22 -0.157241 3 H s Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 - MO Center= -1.8D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 + MO Center= -2.2D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.552652 1 O pz 6 -0.416361 1 O s - 9 -0.364042 1 O pz 2 -0.174171 1 O s + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 - MO Center= -2.0D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 + MO Center= -3.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643967 1 O py 8 0.494567 1 O py Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 - MO Center= 2.2D-11, 6.9D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= 2.1D-11, 6.2D-14, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.261195 1 O s 17 0.969306 2 H s - 22 0.969306 3 H s 9 0.469996 1 O pz - 5 0.275960 1 O pz + 6 1.261195 1 O s 17 -0.969306 2 H s + 22 -0.969306 3 H s 9 -0.469996 1 O pz + 5 -0.275960 1 O pz Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 - MO Center= -6.8D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 + MO Center= -6.5D-11, 3.0D-23, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.286510 3 H s 17 1.286510 2 H s + 17 1.286510 2 H s 22 -1.286510 3 H s 7 -0.758485 1 O px 3 -0.410623 1 O px Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 - MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 + MO Center= 1.9D-11, 3.4D-23, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.795376 2 H s 22 0.795376 3 H s @@ -1838,66 +1844,66 @@ TDDFT H2O B3LYP/6-31G** QA TEST 7 -0.166493 1 O px Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 - MO Center= -3.9D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 + MO Center= -1.6D-12, 6.5D-16, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.647807 1 O pz 22 -0.601436 3 H s - 17 -0.601436 2 H s 21 0.566894 3 H s - 16 0.566894 2 H s 9 -0.558049 1 O pz + 5 0.647807 1 O pz 17 -0.601436 2 H s + 22 -0.601436 3 H s 16 0.566894 2 H s + 21 0.566894 3 H s 9 -0.558049 1 O pz 10 0.262150 1 O dxx 6 0.238812 1 O s - 23 -0.164396 3 H px 18 0.164396 2 H px + 18 0.164396 2 H px 23 -0.164396 3 H px Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 - MO Center= -1.4D-13, 8.2D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= -7.2D-14, 6.5D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.037304 1 O py 4 0.959670 1 O py Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 - MO Center= -2.0D-11, -7.8D-12, 2.6D-01, r^2= 1.5D+00 + MO Center= 6.2D-12, -6.9D-12, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.350166 1 O s 2 -0.816728 1 O s 9 0.807033 1 O pz 5 -0.529854 1 O pz - 21 0.502429 3 H s 16 0.502429 2 H s - 22 -0.381525 3 H s 17 -0.381525 2 H s + 16 0.502429 2 H s 21 0.502429 3 H s + 17 -0.381525 2 H s 22 -0.381525 3 H s 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 - MO Center= -3.4D-12, 1.5D-23, 1.2D-01, r^2= 1.6D+00 + MO Center= -5.1D-12, -2.6D-24, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.795569 1 O px 22 -0.963662 3 H s - 17 0.963662 2 H s 3 0.864461 1 O px - 12 0.157552 1 O dxz 16 0.152363 2 H s - 21 -0.152363 3 H s + 7 1.795569 1 O px 17 -0.963662 2 H s + 22 0.963662 3 H s 3 -0.864461 1 O px + 12 -0.157552 1 O dxz 16 -0.152363 2 H s + 21 0.152363 3 H s Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 - MO Center= 1.3D-11, 4.2D-13, -3.7D-01, r^2= 1.4D+00 + MO Center= 4.0D-12, 4.5D-13, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.527323 1 O s 2 -1.425462 1 O s 9 -0.990461 1 O pz 17 -0.770199 2 H s 22 -0.770199 3 H s 10 -0.625764 1 O dxx 5 0.351436 1 O pz 15 -0.333460 1 O dzz - 21 -0.326676 3 H s 16 -0.326676 2 H s + 16 -0.326676 2 H s 21 -0.326676 3 H s Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 - MO Center= 1.9D-12, -2.6D-14, -1.3D-01, r^2= 7.7D-01 + MO Center= 1.8D-12, -2.0D-14, -1.3D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.177966 1 O dxy 19 -0.350698 2 H py - 24 0.350698 3 H py + 11 1.177966 1 O dxy 19 0.350698 2 H py + 24 -0.350698 3 H py Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 - MO Center= -5.9D-12, -9.8D-14, 2.5D-02, r^2= 8.4D-01 + MO Center= -4.3D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.901910 1 O s 15 0.788597 1 O dzz - 9 0.519667 1 O pz 2 0.323896 1 O s - 10 -0.255739 1 O dxx 25 -0.248206 3 H pz - 20 -0.248206 2 H pz 13 -0.245549 1 O dyy - 21 0.237555 3 H s 16 0.237555 2 H s + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s + 10 0.255739 1 O dxx 20 0.248206 2 H pz + 25 0.248206 3 H pz 13 0.245549 1 O dyy + 16 -0.237555 2 H s 21 -0.237555 3 H s center of mass @@ -1915,17 +1921,17 @@ TDDFT H2O B3LYP/6-31G** QA TEST L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + 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 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 -0.803750 -0.401875 -0.401875 0.000000 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.306781 -2.653391 -2.653391 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 -4.442837 -3.236338 -3.236338 2.029839 @@ -1970,7 +1976,7 @@ TDDFT H2O B3LYP/6-31G** QA TEST Alpha electrons : 5 Beta electrons : 5 No. of roots : 9 - Max subspacesize : 100 + Max subspacesize : 5800 Max iterations : 100 Target root : 1 Target symmetry : none @@ -1980,26 +1986,26 @@ TDDFT H2O B3LYP/6-31G** QA TEST Memory Information ------------------ - Available GA space size is 32767375 doubles - Available MA space size is 32766361 doubles + Available GA space size is 26213775 doubles + Available MA space size is 26212684 doubles Length of a trial vector is 100 Algorithm : Incore multiple tensor contraction - Estimated peak GA usage is 89300 doubles + Estimated peak GA usage is 2369300 doubles Estimated peak MA usage is 57600 doubles - 9 smallest eigenvalue differences + 9 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 6 b2 0.06535 -0.29196 9.72 - 2 1 4 6 a1 0.06535 -0.37102 11.87 - 3 1 5 7 a2 0.15123 -0.29196 12.06 - 4 1 4 7 b1 0.15123 -0.37102 14.21 - 5 1 3 6 b1 0.06535 -0.51498 15.79 - 6 1 3 7 a1 0.15123 -0.51498 18.13 - 7 1 5 8 a2 0.75685 -0.29196 28.54 - 8 1 2 6 a1 0.06535 -0.99731 28.92 - 9 1 5 9 b2 0.80551 -0.29196 29.86 + 1 1 5 6 b2 -0.292 0.065 9.723 + 2 1 4 6 a1 -0.371 0.065 11.874 + 3 1 5 7 a2 -0.292 0.151 12.060 + 4 1 4 7 b1 -0.371 0.151 14.211 + 5 1 3 6 b1 -0.515 0.065 15.792 + 6 1 3 7 a1 -0.515 0.151 18.129 + 7 1 5 8 a2 -0.292 0.757 28.540 + 8 1 2 6 a1 -0.997 0.065 28.916 + 9 1 5 9 b2 -0.292 0.806 29.864 -------------------------------------------------------- Entering Davidson iterations @@ -2007,166 +2013,130 @@ TDDFT H2O B3LYP/6-31G** QA TEST Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 9 0 0.44E+00 0.10+100 2.7 - 2 27 0 0.52E-01 0.53E-01 4.8 - 3 45 1 0.12E-01 0.86E-03 4.7 - 4 61 4 0.24E-02 0.19E-04 4.3 - 5 71 7 0.40E-03 0.55E-06 2.8 - 6 75 9 0.66E-04 0.13E-07 1.4 + 1 9 0 0.44E+00 0.10+100 1.8 + 2 27 0 0.52E-01 0.53E-01 3.3 + 3 45 1 0.12E-01 0.86E-03 3.2 + 4 61 4 0.24E-02 0.19E-04 2.9 + 5 71 7 0.40E-03 0.55E-06 2.0 + 6 75 9 0.66E-04 0.13E-07 1.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -76.419737927 a.u. + Ground state a1 -76.419737926855 a.u. - ------------------------------------------------------- - Root 1 singlet b2 0.294221000 a.u. ( 8.0061642 eV) - ------------------------------------------------------- + ---------------------------------------------------------------------------- + Root 1 singlet b2 0.294221000 a.u. 8.0062 eV + ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY -1.60959 YYZ 0.00000 YZZ -0.72276 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.01418 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 + Dipole Oscillator Strength 0.01418 - Occ. 5 b2 --- Virt. 6 a1 1.00002 X - ------------------------------------------------------- - Root 2 singlet a2 0.369097182 a.u. ( 10.0436496 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 + Occ. 5 b2 --- Virt. 6 a1 -1.00002 X + ---------------------------------------------------------------------------- + Root 2 singlet a2 0.369097182 a.u. 10.0436 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 b2 --- Virt. 7 b1 0.99936 X + ---------------------------------------------------------------------------- + Root 3 singlet a1 0.387064420 a.u. 10.5326 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.60463 + Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 + Dipole Oscillator Strength 0.09433 + + Occ. 3 b1 --- Virt. 7 b1 0.11875 X + Occ. 4 a1 --- Virt. 6 a1 -0.99241 X + ---------------------------------------------------------------------------- + Root 4 singlet b1 0.466992132 a.u. 12.7075 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.47326 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06973 + + Occ. 3 b1 --- Virt. 6 a1 0.19330 X + Occ. 4 a1 --- Virt. 7 b1 -0.98016 X + ---------------------------------------------------------------------------- + Root 5 singlet b1 0.533227391 a.u. 14.5099 eV + ---------------------------------------------------------------------------- + Transition Moments X 1.05196 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Dipole Oscillator Strength 0.39338 - Occ. 5 b2 --- Virt. 7 b1 -0.99936 X - ------------------------------------------------------- - Root 3 singlet a1 0.387064420 a.u. ( 10.5325632 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.60463 - Transition Moments XX 0.62350 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 - Transition Moments ZZZ -3.60522 - Dipole Oscillator Strength 0.09433 + Occ. 3 b1 --- Virt. 6 a1 0.98069 X + Occ. 4 a1 --- Virt. 7 b1 0.19253 X + ---------------------------------------------------------------------------- + Root 6 singlet a1 0.652737975 a.u. 17.7619 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.68471 + Transition Moments XX -1.92244 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 + Dipole Oscillator Strength 0.20401 - Occ. 3 b1 --- Virt. 7 b1 -0.11875 X - Occ. 4 a1 --- Virt. 6 a1 -0.99241 X - ------------------------------------------------------- - Root 4 singlet b1 0.466992132 a.u. ( 12.7075079 eV) - ------------------------------------------------------- - Transition Moments X -0.47326 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.58528 + Occ. 2 a1 --- Virt. 6 a1 0.07438 X + Occ. 3 b1 --- Virt. 7 b1 0.97814 X + Occ. 4 a1 --- Virt. 6 a1 0.11134 X + Occ. 4 a1 --- Virt. 9 a1 0.08439 X + Occ. 4 a1 --- Virt. 11 a1 -0.06625 X + Occ. 5 b2 --- Virt. 10 b2 0.12788 X + ---------------------------------------------------------------------------- + Root 7 singlet a2 0.962204477 a.u. 26.1829 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY -0.51687 XYZ 0.00000 XZZ -1.56810 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.06973 + Dipole Oscillator Strength 0.00000 - Occ. 3 b1 --- Virt. 6 a1 0.19330 X - Occ. 4 a1 --- Virt. 7 b1 0.98016 X - ------------------------------------------------------- - Root 5 singlet b1 0.533227391 a.u. ( 14.5098617 eV) - ------------------------------------------------------- - Transition Moments X -1.05196 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX -7.34419 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY -1.45603 XYZ 0.00000 XZZ -2.57081 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.39338 + Occ. 5 b2 --- Virt. 8 b1 -0.99958 X + ---------------------------------------------------------------------------- + Root 8 singlet b2 1.009123499 a.u. 27.4597 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.39330 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.33633 ZZ 0.00000 + Dipole Oscillator Strength 0.10406 - Occ. 3 b1 --- Virt. 6 a1 -0.98069 X - Occ. 4 a1 --- Virt. 7 b1 0.19253 X - ------------------------------------------------------- - Root 6 singlet a1 0.652737975 a.u. ( 17.7619116 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.68471 - Transition Moments XX 1.92244 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.09170 YZ 0.00000 ZZ 0.58365 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.81222 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.83325 YZZ 0.00000 - Transition Moments ZZZ -2.91254 - Dipole Oscillator Strength 0.20401 + Occ. 5 b2 --- Virt. 9 a1 0.97515 X + Occ. 5 b2 --- Virt. 11 a1 -0.21394 X + ---------------------------------------------------------------------------- + Root 9 singlet a1 1.018624616 a.u. 27.7182 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.22039 + Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.18701 YZ -0.00000 ZZ 0.47718 + Dipole Oscillator Strength 0.03298 - Occ. 2 a1 --- Virt. 6 a1 0.07438 X - Occ. 3 b1 --- Virt. 7 b1 0.97814 X - Occ. 4 a1 --- Virt. 6 a1 -0.11134 X - Occ. 4 a1 --- Virt. 9 a1 0.08439 X - Occ. 4 a1 --- Virt. 11 a1 -0.06625 X - Occ. 5 b2 --- Virt. 10 b2 -0.12788 X - ------------------------------------------------------- - Root 7 singlet a2 0.962204477 a.u. ( 26.1829271 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.41976 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.19957 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 5 b2 --- Virt. 8 b1 0.99958 X - ------------------------------------------------------- - Root 8 singlet b2 1.009123499 a.u. ( 27.4596592 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y -0.39330 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.10406 - - Occ. 5 b2 --- Virt. 9 a1 -0.97515 X - Occ. 5 b2 --- Virt. 11 a1 0.21394 X - ------------------------------------------------------- - Root 9 singlet a1 1.018624616 a.u. ( 27.7181979 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.22039 - Transition Moments XX -0.78607 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.93141 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.50865 YZZ 0.00000 - Transition Moments ZZZ 1.56142 - Dipole Oscillator Strength 0.03298 - - Occ. 2 a1 --- Virt. 6 a1 0.94922 X - Occ. 4 a1 --- Virt. 9 a1 -0.12842 X - Occ. 5 b2 --- Virt. 10 b2 0.27970 X + Occ. 2 a1 --- Virt. 6 a1 0.94922 X + Occ. 4 a1 --- Virt. 9 a1 -0.12842 X + Occ. 5 b2 --- Virt. 10 b2 -0.27970 X Target root = 1 Target symmetry = none - Ground state energy = -76.419737926971 - Excitation energy = 0.294221000360 - Excited state energy = -76.125516926611 + Ground state energy = -76.419737926855 + Excitation energy = 0.294221000398 + Excited state energy = -76.125516926457 - 9 smallest eigenvalue differences + 9 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 6 b2 0.06535 -0.29196 9.72 - 2 1 4 6 a1 0.06535 -0.37102 11.87 - 3 1 5 7 a2 0.15123 -0.29196 12.06 - 4 1 4 7 b1 0.15123 -0.37102 14.21 - 5 1 3 6 b1 0.06535 -0.51498 15.79 - 6 1 3 7 a1 0.15123 -0.51498 18.13 - 7 1 5 8 a2 0.75685 -0.29196 28.54 - 8 1 2 6 a1 0.06535 -0.99731 28.92 - 9 1 5 9 b2 0.80551 -0.29196 29.86 + 1 1 5 6 b2 -0.292 0.065 9.723 + 2 1 4 6 a1 -0.371 0.065 11.874 + 3 1 5 7 a2 -0.292 0.151 12.060 + 4 1 4 7 b1 -0.371 0.151 14.211 + 5 1 3 6 b1 -0.515 0.065 15.792 + 6 1 3 7 a1 -0.515 0.151 18.129 + 7 1 5 8 a2 -0.292 0.757 28.540 + 8 1 2 6 a1 -0.997 0.065 28.916 + 9 1 5 9 b2 -0.292 0.806 29.864 -------------------------------------------------------- Entering Davidson iterations @@ -2174,109 +2144,109 @@ TDDFT H2O B3LYP/6-31G** QA TEST Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 9 0 0.13E+00 0.10+100 2.6 - 2 27 0 0.67E-01 0.14E-01 4.7 - 3 45 0 0.26E-01 0.64E-02 5.0 - 4 62 4 0.56E-02 0.24E-03 4.8 - 5 72 7 0.65E-03 0.75E-05 3.0 - 6 76 8 0.14E-03 0.32E-07 1.5 - 7 78 9 0.43E-04 0.10E-08 1.0 + 1 9 0 0.13E+00 0.10+100 1.8 + 2 27 0 0.67E-01 0.14E-01 3.2 + 3 45 0 0.26E-01 0.64E-02 3.2 + 4 62 4 0.56E-02 0.24E-03 3.1 + 5 72 7 0.65E-03 0.75E-05 2.0 + 6 76 8 0.14E-03 0.32E-07 1.0 + 7 78 9 0.43E-04 0.10E-08 0.7 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -76.419737927 a.u. + Ground state a1 -76.419737926855 a.u. - ------------------------------------------------------- - Root 1 triplet b2 0.265905120 a.u. ( 7.2356495 eV) - ------------------------------------------------------- + ---------------------------------------------------------------------------- + Root 1 triplet b2 0.265905120 a.u. 7.2356 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 6 a1 0.99896 X - ------------------------------------------------------- - Root 2 triplet a1 0.342027715 a.u. ( 9.3070516 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 6 a1 -0.99896 X + ---------------------------------------------------------------------------- + Root 2 triplet a1 0.342027715 a.u. 9.3071 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 7 b1 -0.07910 X - Occ. 4 a1 --- Virt. 6 a1 0.99528 X - Occ. 4 a1 --- Virt. 9 a1 0.05540 X - ------------------------------------------------------- - Root 3 triplet a2 0.348121083 a.u. ( 9.4728607 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 7 b1 0.07910 X + Occ. 4 a1 --- Virt. 6 a1 0.99528 X + Occ. 4 a1 --- Virt. 9 a1 -0.05540 X + ---------------------------------------------------------------------------- + Root 3 triplet a2 0.348121083 a.u. 9.4729 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 7 b1 -0.99830 X - ------------------------------------------------------- - Root 4 triplet b1 0.415497570 a.u. ( 11.3062689 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 7 b1 -0.99830 X + ---------------------------------------------------------------------------- + Root 4 triplet b1 0.415497570 a.u. 11.3063 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 6 a1 0.26602 X - Occ. 4 a1 --- Virt. 7 b1 -0.96114 X - Occ. 4 a1 --- Virt. 8 b1 -0.06943 X - ------------------------------------------------------- - Root 5 triplet b1 0.480288082 a.u. ( 13.0693092 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 0.26602 X + Occ. 4 a1 --- Virt. 7 b1 0.96114 X + Occ. 4 a1 --- Virt. 8 b1 0.06943 X + ---------------------------------------------------------------------------- + Root 5 triplet b1 0.480288082 a.u. 13.0693 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 6 a1 0.96099 X - Occ. 3 b1 --- Virt. 9 a1 0.05448 X - Occ. 4 a1 --- Virt. 7 b1 0.26744 X - ------------------------------------------------------- - Root 6 triplet a1 0.542223017 a.u. ( 14.7546453 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 0.96099 X + Occ. 3 b1 --- Virt. 9 a1 -0.05448 X + Occ. 4 a1 --- Virt. 7 b1 -0.26744 X + ---------------------------------------------------------------------------- + Root 6 triplet a1 0.542223017 a.u. 14.7546 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 0.06283 X - Occ. 3 b1 --- Virt. 7 b1 -0.99025 X - Occ. 3 b1 --- Virt. 8 b1 -0.07817 X - Occ. 3 b1 --- Virt. 12 b1 0.05866 X - Occ. 4 a1 --- Virt. 6 a1 -0.08307 X - ------------------------------------------------------- - Root 7 triplet a1 0.942023329 a.u. ( 25.6337700 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 0.06283 X + Occ. 3 b1 --- Virt. 7 b1 -0.99025 X + Occ. 3 b1 --- Virt. 8 b1 -0.07817 X + Occ. 3 b1 --- Virt. 12 b1 -0.05866 X + Occ. 4 a1 --- Virt. 6 a1 0.08307 X + ---------------------------------------------------------------------------- + Root 7 triplet a1 0.942023329 a.u. 25.6338 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 0.84757 X - Occ. 2 a1 --- Virt. 9 a1 0.06565 X - Occ. 3 b1 --- Virt. 7 b1 0.08711 X - Occ. 3 b1 --- Virt. 8 b1 -0.07050 X - Occ. 3 b1 --- Virt. 12 b1 0.05956 X - Occ. 4 a1 --- Virt. 9 a1 0.26129 X - Occ. 4 a1 --- Virt. 11 a1 -0.09677 X - Occ. 5 b2 --- Virt. 10 b2 -0.42574 X - ------------------------------------------------------- - Root 8 triplet a2 0.949236740 a.u. ( 25.8300569 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 -0.84757 X + Occ. 2 a1 --- Virt. 9 a1 0.06565 X + Occ. 3 b1 --- Virt. 7 b1 -0.08711 X + Occ. 3 b1 --- Virt. 8 b1 0.07050 X + Occ. 3 b1 --- Virt. 12 b1 0.05956 X + Occ. 4 a1 --- Virt. 9 a1 -0.26129 X + Occ. 4 a1 --- Virt. 11 a1 0.09677 X + Occ. 5 b2 --- Virt. 10 b2 -0.42574 X + ---------------------------------------------------------------------------- + Root 8 triplet a2 0.949236740 a.u. 25.8301 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 8 b1 -0.99853 X - ------------------------------------------------------- - Root 9 triplet b2 0.970542370 a.u. ( 26.4098129 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 8 b1 -0.99853 X + ---------------------------------------------------------------------------- + Root 9 triplet b2 0.970542370 a.u. 26.4098 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 a1 --- Virt. 10 b2 0.12892 X - Occ. 5 b2 --- Virt. 9 a1 -0.97615 X - Occ. 5 b2 --- Virt. 11 a1 0.16889 X + Occ. 4 a1 --- Virt. 10 b2 -0.12892 X + Occ. 5 b2 --- Virt. 9 a1 -0.97615 X + Occ. 5 b2 --- Virt. 11 a1 0.16889 X Target root = 1 Target symmetry = none - Ground state energy = -76.419737926971 - Excitation energy = 0.265905119631 - Excited state energy = -76.153832807340 + Ground state energy = -76.419737926855 + Excitation energy = 0.265905119664 + Excited state energy = -76.153832807191 - Task times cpu: 44.0s wall: 44.1s + Task times cpu: 29.8s wall: 29.9s NWChem Input Module @@ -2291,6 +2261,24 @@ TDDFT H2O B3LYP/6-31G** QA TEST TDDFT H2O B3LYP/6-31G** QA TEST + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 15 3s2p1d + H 6-31G** 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 12 + a2 2 + b1 7 + b2 4 + Caching 1-el integrals General Information @@ -2375,100 +2363,111 @@ TDDFT H2O B3LYP/6-31G** QA TEST 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a2 15 a1 - Time after variat. SCF: 99.5 - Time prior to 1st pass: 99.5 + Time after variat. SCF: 66.8 + Time prior to 1st pass: 66.8 #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% Integral file = ./tddft_h2o_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 58806 + Max. records in memory = 2 Max. records in file = 17697 No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./tddft_h2o_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 313621 + Max. records in memory = 23 Max. recs in file = 94384 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 15.97 15968615 - Stack Space remaining (MW): 16.38 16383754 + Heap Space remaining (MW): 12.69 12691738 + Stack Space remaining (MW): 13.11 13106924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 8.23D-10 4.32D-16 99.8 - d= 0,ls=0.0,diis 2 -76.4197379270 1.42D-13 5.09D-10 6.62D-16 100.0 + d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 8.23D-10 4.32D-16 67.0 + d= 0,ls=0.0,diis 2 -76.4197379269 -2.70D-13 5.10D-10 6.61D-16 67.2 - Total DFT energy = -76.419737926971 - One electron energy = -123.023475209748 - Coulomb energy = 46.835826645279 - Exchange-Corr. energy = -9.351530745054 + Total DFT energy = -76.419737926855 + One electron energy = -123.023475209758 + Coulomb energy = 46.835826645412 + Exchange-Corr. energy = -9.351530745061 Nuclear repulsion energy = 9.119441382552 Numeric. integr. density = 10.000001105934 - Total iterative time = 0.5s + Total iterative time = 0.4s + 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=-1.913801D+01 Symmetry=a1 - MO Center= -2.3D-13, 9.4D-17, 1.2D-01, r^2= 1.5D-02 + MO Center= -2.2D-13, 1.8D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.992881 1 O s + 1 0.992881 1 O s Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 - MO Center= -5.4D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 + MO Center= -5.3D-11, -8.0D-13, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467607 1 O s 6 0.422148 1 O s - 1 -0.210485 1 O s 21 0.151985 3 H s - 16 0.151985 2 H s + 1 -0.210485 1 O s 16 0.151985 2 H s + 21 0.151985 3 H s Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 - MO Center= 8.2D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 + MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.513996 1 O px 7 -0.247229 1 O px - 16 -0.244124 2 H s 21 0.244124 3 H s - 17 -0.157241 2 H s 22 0.157241 3 H s + 3 0.513996 1 O px 7 0.247229 1 O px + 16 0.244124 2 H s 21 -0.244124 3 H s + 17 0.157241 2 H s 22 -0.157241 3 H s Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 - MO Center= -2.4D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 + MO Center= -1.0D-11, 2.6D-24, 1.9D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.552653 1 O pz 6 0.416361 1 O s 9 0.364042 1 O pz 2 0.174171 1 O s Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 - MO Center= -6.6D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 + MO Center= -4.3D-13, 7.4D-13, 9.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.643967 1 O py 8 -0.494567 1 O py + 4 0.643967 1 O py 8 0.494567 1 O py Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 - MO Center= -1.8D-11, -1.7D-13, -6.2D-01, r^2= 2.4D+00 + MO Center= -4.9D-12, 7.2D-14, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.261195 1 O s 22 0.969306 3 H s - 17 0.969306 2 H s 9 0.469996 1 O pz - 5 0.275960 1 O pz + 6 1.261195 1 O s 17 -0.969306 2 H s + 22 -0.969306 3 H s 9 -0.469996 1 O pz + 5 -0.275960 1 O pz Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 - MO Center= -3.7D-12, 7.1D-14, -5.7D-01, r^2= 2.5D+00 + MO Center= -3.8D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.286510 3 H s 17 -1.286510 2 H s - 7 0.758485 1 O px 3 0.410623 1 O px + 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 - MO Center= -5.1D-12, 1.7D-23, -2.6D-01, r^2= 1.7D+00 + MO Center= 4.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.795376 2 H s 22 0.795376 3 H s @@ -2477,66 +2476,66 @@ TDDFT H2O B3LYP/6-31G** QA TEST 7 -0.166493 1 O px Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 - MO Center= 1.2D-11, -3.3D-13, -1.7D-01, r^2= 1.5D+00 + MO Center= -3.5D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.647807 1 O pz 17 0.601436 2 H s - 22 0.601436 3 H s 16 -0.566894 2 H s - 21 -0.566894 3 H s 9 0.558049 1 O pz - 10 -0.262150 1 O dxx 6 -0.238812 1 O s - 18 -0.164396 2 H px 23 0.164396 3 H px + 5 0.647807 1 O pz 17 -0.601436 2 H s + 22 -0.601436 3 H s 16 0.566894 2 H s + 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s + 18 0.164396 2 H px 23 -0.164396 3 H px Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 - MO Center= -2.5D-13, 6.9D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.4D-13, 8.9D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.037304 1 O py 4 -0.959670 1 O py + 8 -1.037304 1 O py 4 0.959670 1 O py Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 - MO Center= 1.3D-12, -6.5D-12, 2.6D-01, r^2= 1.5D+00 + MO Center= -1.8D-11, -8.4D-12, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.350166 1 O s 2 0.816728 1 O s - 9 -0.807033 1 O pz 5 0.529854 1 O pz - 21 -0.502429 3 H s 16 -0.502429 2 H s - 17 0.381525 2 H s 22 0.381525 3 H s - 13 0.323630 1 O dyy 15 0.272322 1 O dzz + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz + 16 0.502429 2 H s 21 0.502429 3 H s + 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 - MO Center= -3.1D-12, 1.2D-23, 1.2D-01, r^2= 1.6D+00 + MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.795569 1 O px 22 -0.963662 3 H s - 17 0.963662 2 H s 3 0.864461 1 O px - 12 0.157552 1 O dxz 16 0.152363 2 H s - 21 -0.152363 3 H s + 7 1.795569 1 O px 17 -0.963662 2 H s + 22 0.963662 3 H s 3 -0.864461 1 O px + 12 -0.157552 1 O dxz 16 -0.152363 2 H s + 21 0.152363 3 H s Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 - MO Center= -2.9D-12, 3.2D-13, -3.7D-01, r^2= 1.4D+00 + MO Center= 2.1D-11, 3.9D-13, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 22 -0.770199 3 H s - 17 -0.770199 2 H s 10 -0.625764 1 O dxx + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx 5 0.351436 1 O pz 15 -0.333460 1 O dzz - 21 -0.326676 3 H s 16 -0.326676 2 H s + 16 -0.326676 2 H s 21 -0.326676 3 H s Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 - MO Center= -1.6D-12, -2.2D-14, -1.3D-01, r^2= 7.7D-01 + MO Center= -2.3D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.177966 1 O dxy 24 0.350698 3 H py - 19 -0.350698 2 H py + 11 1.177966 1 O dxy 19 0.350698 2 H py + 24 -0.350698 3 H py Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 - MO Center= 1.0D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 + MO Center= -1.4D-13, 4.6D-14, 2.5D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.901910 1 O s 15 -0.788597 1 O dzz 9 -0.519667 1 O pz 2 -0.323896 1 O s 10 0.255739 1 O dxx 20 0.248206 2 H pz 25 0.248206 3 H pz 13 0.245549 1 O dyy - 21 -0.237555 3 H s 16 -0.237555 2 H s + 16 -0.237555 2 H s 21 -0.237555 3 H s center of mass @@ -2554,17 +2553,17 @@ TDDFT H2O B3LYP/6-31G** QA TEST L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + 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 -0.803750 -0.401875 -0.401875 0.000000 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.306781 -2.653391 -2.653391 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 -4.442837 -3.236338 -3.236338 2.029839 @@ -2609,7 +2608,7 @@ TDDFT H2O B3LYP/6-31G** QA TEST Alpha electrons : 5 Beta electrons : 5 No. of roots : 9 - Max subspacesize : 100 + Max subspacesize : 5800 Max iterations : 100 Target root : 1 Target symmetry : none @@ -2619,26 +2618,26 @@ TDDFT H2O B3LYP/6-31G** QA TEST Memory Information ------------------ - Available GA space size is 32767375 doubles - Available MA space size is 32766361 doubles + Available GA space size is 26213775 doubles + Available MA space size is 26212684 doubles Length of a trial vector is 100 Estimated peak GA usage is 49500 doubles Estimated peak MA usage is 1307600 doubles - Estimated peak DRA usage is 40000 doubles + Estimated peak DRA usage is 2320000 doubles - 9 smallest eigenvalue differences + 9 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 6 b2 0.06535 -0.29196 9.72 - 2 1 4 6 a1 0.06535 -0.37102 11.87 - 3 1 5 7 a2 0.15123 -0.29196 12.06 - 4 1 4 7 b1 0.15123 -0.37102 14.21 - 5 1 3 6 b1 0.06535 -0.51498 15.79 - 6 1 3 7 a1 0.15123 -0.51498 18.13 - 7 1 5 8 a2 0.75685 -0.29196 28.54 - 8 1 2 6 a1 0.06535 -0.99731 28.92 - 9 1 5 9 b2 0.80551 -0.29196 29.86 + 1 1 5 6 b2 -0.292 0.065 9.723 + 2 1 4 6 a1 -0.371 0.065 11.874 + 3 1 5 7 a2 -0.292 0.151 12.060 + 4 1 4 7 b1 -0.371 0.151 14.211 + 5 1 3 6 b1 -0.515 0.065 15.792 + 6 1 3 7 a1 -0.515 0.151 18.129 + 7 1 5 8 a2 -0.292 0.757 28.540 + 8 1 2 6 a1 -0.997 0.065 28.916 + 9 1 5 9 b2 -0.292 0.806 29.864 -------------------------------------------------------- Entering Davidson iterations @@ -2646,166 +2645,130 @@ TDDFT H2O B3LYP/6-31G** QA TEST Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 9 0 0.44E+00 0.10+100 2.8 - 2 27 0 0.52E-01 0.53E-01 5.1 - 3 45 1 0.12E-01 0.86E-03 5.1 - 4 61 4 0.24E-02 0.19E-04 4.6 - 5 71 7 0.40E-03 0.55E-06 3.1 - 6 75 9 0.66E-04 0.13E-07 1.6 + 1 9 0 0.44E+00 0.10+100 1.8 + 2 27 0 0.52E-01 0.53E-01 3.3 + 3 45 1 0.12E-01 0.86E-03 3.4 + 4 61 4 0.24E-02 0.19E-04 3.2 + 5 71 7 0.40E-03 0.55E-06 2.3 + 6 75 9 0.66E-04 0.13E-07 1.3 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -76.419737927 a.u. + Ground state a1 -76.419737926855 a.u. - ------------------------------------------------------- - Root 1 singlet b2 0.294220998 a.u. ( 8.0061641 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.26890 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.08066 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.93672 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 1.60959 YYZ 0.00000 YZZ 0.72276 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.01418 + ---------------------------------------------------------------------------- + Root 1 singlet b2 0.294220998 a.u. 8.0062 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.26890 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 + Dipole Oscillator Strength 0.01418 - Occ. 5 b2 --- Virt. 6 a1 1.00002 X - ------------------------------------------------------- - Root 2 singlet a2 0.369097181 a.u. ( 10.0436496 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 + Occ. 5 b2 --- Virt. 6 a1 -1.00002 X + ---------------------------------------------------------------------------- + Root 2 singlet a2 0.369097181 a.u. 10.0436 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 b2 --- Virt. 7 b1 0.99936 X + ---------------------------------------------------------------------------- + Root 3 singlet a1 0.387064418 a.u. 10.5326 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.60463 + Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 + Dipole Oscillator Strength 0.09433 + + Occ. 3 b1 --- Virt. 7 b1 0.11875 X + Occ. 4 a1 --- Virt. 6 a1 -0.99241 X + ---------------------------------------------------------------------------- + Root 4 singlet b1 0.466992131 a.u. 12.7075 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.47326 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Dipole Oscillator Strength 0.06973 - Occ. 5 b2 --- Virt. 7 b1 -0.99936 X - ------------------------------------------------------- - Root 3 singlet a1 0.387064418 a.u. ( 10.5325632 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.60463 - Transition Moments XX -0.62350 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 - Transition Moments ZZZ 3.60522 - Dipole Oscillator Strength 0.09433 + Occ. 3 b1 --- Virt. 6 a1 0.19330 X + Occ. 4 a1 --- Virt. 7 b1 -0.98016 X + ---------------------------------------------------------------------------- + Root 5 singlet b1 0.533227389 a.u. 14.5099 eV + ---------------------------------------------------------------------------- + Transition Moments X -1.05196 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.96330 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.39338 - Occ. 3 b1 --- Virt. 7 b1 -0.11875 X - Occ. 4 a1 --- Virt. 6 a1 -0.99241 X - ------------------------------------------------------- - Root 4 singlet b1 0.466992131 a.u. ( 12.7075079 eV) - ------------------------------------------------------- - Transition Moments X 0.47326 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 2.47430 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.51687 XYZ 0.00000 XZZ 1.56810 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.06973 + Occ. 3 b1 --- Virt. 6 a1 -0.98069 X + Occ. 4 a1 --- Virt. 7 b1 -0.19253 X + ---------------------------------------------------------------------------- + Root 6 singlet a1 0.652737974 a.u. 17.7619 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.68471 + Transition Moments XX 1.92244 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.09170 YZ -0.00000 ZZ 0.58365 + Dipole Oscillator Strength 0.20401 - Occ. 3 b1 --- Virt. 6 a1 -0.19330 X - Occ. 4 a1 --- Virt. 7 b1 -0.98016 X - ------------------------------------------------------- - Root 5 singlet b1 0.533227389 a.u. ( 14.5098617 eV) - ------------------------------------------------------- - Transition Moments X 1.05196 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 7.34419 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 1.45603 XYZ 0.00000 XZZ 2.57081 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.39338 - - Occ. 3 b1 --- Virt. 6 a1 0.98069 X - Occ. 4 a1 --- Virt. 7 b1 -0.19253 X - ------------------------------------------------------- - Root 6 singlet a1 0.652737974 a.u. ( 17.7619116 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.68471 - Transition Moments XX -1.92244 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.81222 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.83325 YZZ 0.00000 - Transition Moments ZZZ 2.91254 - Dipole Oscillator Strength 0.20401 - - Occ. 2 a1 --- Virt. 6 a1 -0.07438 X - Occ. 3 b1 --- Virt. 7 b1 0.97814 X - Occ. 4 a1 --- Virt. 6 a1 -0.11134 X - Occ. 4 a1 --- Virt. 9 a1 -0.08439 X - Occ. 4 a1 --- Virt. 11 a1 0.06625 X - Occ. 5 b2 --- Virt. 10 b2 0.12788 X - ------------------------------------------------------- - Root 7 singlet a2 0.962204475 a.u. ( 26.1829271 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Occ. 2 a1 --- Virt. 6 a1 -0.07438 X + Occ. 3 b1 --- Virt. 7 b1 -0.97814 X + Occ. 4 a1 --- Virt. 6 a1 -0.11134 X + Occ. 4 a1 --- Virt. 9 a1 -0.08439 X + Occ. 4 a1 --- Virt. 11 a1 0.06625 X + Occ. 5 b2 --- Virt. 10 b2 -0.12788 X + ---------------------------------------------------------------------------- + Root 7 singlet a2 0.962204475 a.u. 26.1829 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ -0.19957 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 - Occ. 5 b2 --- Virt. 8 b1 0.99958 X - ------------------------------------------------------- - Root 8 singlet b2 1.009123498 a.u. ( 27.4596592 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y -0.39330 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.10406 + Occ. 5 b2 --- Virt. 8 b1 -0.99958 X + ---------------------------------------------------------------------------- + Root 8 singlet b2 1.009123498 a.u. 27.4597 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.39330 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.33633 ZZ -0.00000 + Dipole Oscillator Strength 0.10406 - Occ. 5 b2 --- Virt. 9 a1 -0.97515 X - Occ. 5 b2 --- Virt. 11 a1 0.21394 X - ------------------------------------------------------- - Root 9 singlet a1 1.018624614 a.u. ( 27.7181978 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.22039 - Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.18701 YZ 0.00000 ZZ 0.47718 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.93141 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.50865 YZZ 0.00000 - Transition Moments ZZZ -1.56142 - Dipole Oscillator Strength 0.03298 + Occ. 5 b2 --- Virt. 9 a1 -0.97515 X + Occ. 5 b2 --- Virt. 11 a1 0.21394 X + ---------------------------------------------------------------------------- + Root 9 singlet a1 1.018624614 a.u. 27.7182 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.22039 + Transition Moments XX -0.78607 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 + Dipole Oscillator Strength 0.03298 - Occ. 2 a1 --- Virt. 6 a1 -0.94922 X - Occ. 4 a1 --- Virt. 9 a1 0.12842 X - Occ. 5 b2 --- Virt. 10 b2 -0.27970 X + Occ. 2 a1 --- Virt. 6 a1 -0.94922 X + Occ. 4 a1 --- Virt. 9 a1 0.12842 X + Occ. 5 b2 --- Virt. 10 b2 0.27970 X Target root = 1 Target symmetry = none - Ground state energy = -76.419737926971 - Excitation energy = 0.294220998303 - Excited state energy = -76.125516928667 + Ground state energy = -76.419737926855 + Excitation energy = 0.294220998343 + Excited state energy = -76.125516928512 - 9 smallest eigenvalue differences + 9 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 6 b2 0.06535 -0.29196 9.72 - 2 1 4 6 a1 0.06535 -0.37102 11.87 - 3 1 5 7 a2 0.15123 -0.29196 12.06 - 4 1 4 7 b1 0.15123 -0.37102 14.21 - 5 1 3 6 b1 0.06535 -0.51498 15.79 - 6 1 3 7 a1 0.15123 -0.51498 18.13 - 7 1 5 8 a2 0.75685 -0.29196 28.54 - 8 1 2 6 a1 0.06535 -0.99731 28.92 - 9 1 5 9 b2 0.80551 -0.29196 29.86 + 1 1 5 6 b2 -0.292 0.065 9.723 + 2 1 4 6 a1 -0.371 0.065 11.874 + 3 1 5 7 a2 -0.292 0.151 12.060 + 4 1 4 7 b1 -0.371 0.151 14.211 + 5 1 3 6 b1 -0.515 0.065 15.792 + 6 1 3 7 a1 -0.515 0.151 18.129 + 7 1 5 8 a2 -0.292 0.757 28.540 + 8 1 2 6 a1 -0.997 0.065 28.916 + 9 1 5 9 b2 -0.292 0.806 29.864 -------------------------------------------------------- Entering Davidson iterations @@ -2813,109 +2776,115 @@ TDDFT H2O B3LYP/6-31G** QA TEST Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 9 0 0.13E+00 0.10+100 2.8 - 2 27 0 0.67E-01 0.14E-01 5.0 - 3 45 0 0.26E-01 0.64E-02 5.1 - 4 62 4 0.56E-02 0.24E-03 4.8 - 5 72 7 0.65E-03 0.75E-05 3.1 - 6 76 8 0.14E-03 0.32E-07 1.6 - 7 78 9 0.43E-04 0.10E-08 1.1 + 1 9 0 0.13E+00 0.10+100 1.8 + 2 27 0 0.67E-01 0.14E-01 3.3 + 3 45 0 0.26E-01 0.64E-02 3.4 + 4 62 4 0.56E-02 0.24E-03 3.3 + 5 72 7 0.65E-03 0.75E-05 2.3 + 6 76 8 0.14E-03 0.32E-07 1.3 + 7 78 9 0.43E-04 0.10E-08 1.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -76.419737927 a.u. + Ground state a1 -76.419737926855 a.u. - ------------------------------------------------------- - Root 1 triplet b2 0.265905118 a.u. ( 7.2356495 eV) - ------------------------------------------------------- + ---------------------------------------------------------------------------- + Root 1 triplet b2 0.265905118 a.u. 7.2356 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 6 a1 0.99896 X - ------------------------------------------------------- - Root 2 triplet a1 0.342027714 a.u. ( 9.3070516 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 6 a1 0.99896 X + ---------------------------------------------------------------------------- + Root 2 triplet a1 0.342027714 a.u. 9.3071 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 7 b1 -0.07910 X - Occ. 4 a1 --- Virt. 6 a1 0.99528 X - Occ. 4 a1 --- Virt. 9 a1 -0.05540 X - ------------------------------------------------------- - Root 3 triplet a2 0.348121082 a.u. ( 9.4728606 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 7 b1 -0.07910 X + Occ. 4 a1 --- Virt. 6 a1 -0.99528 X + Occ. 4 a1 --- Virt. 9 a1 0.05540 X + ---------------------------------------------------------------------------- + Root 3 triplet a2 0.348121082 a.u. 9.4729 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 7 b1 0.99830 X - ------------------------------------------------------- - Root 4 triplet b1 0.415497569 a.u. ( 11.3062689 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 7 b1 -0.99830 X + ---------------------------------------------------------------------------- + Root 4 triplet b1 0.415497569 a.u. 11.3063 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 6 a1 -0.26602 X - Occ. 4 a1 --- Virt. 7 b1 0.96114 X - Occ. 4 a1 --- Virt. 8 b1 -0.06943 X - ------------------------------------------------------- - Root 5 triplet b1 0.480288080 a.u. ( 13.0693092 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 -0.26602 X + Occ. 4 a1 --- Virt. 7 b1 -0.96114 X + Occ. 4 a1 --- Virt. 8 b1 -0.06943 X + ---------------------------------------------------------------------------- + Root 5 triplet b1 0.480288080 a.u. 13.0693 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 3 b1 --- Virt. 6 a1 0.96099 X - Occ. 3 b1 --- Virt. 9 a1 -0.05448 X - Occ. 4 a1 --- Virt. 7 b1 0.26744 X - ------------------------------------------------------- - Root 6 triplet a1 0.542223015 a.u. ( 14.7546452 eV) - ------------------------------------------------------- + Occ. 3 b1 --- Virt. 6 a1 -0.96099 X + Occ. 3 b1 --- Virt. 9 a1 0.05448 X + Occ. 4 a1 --- Virt. 7 b1 0.26744 X + ---------------------------------------------------------------------------- + Root 6 triplet a1 0.542223015 a.u. 14.7546 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 0.06283 X - Occ. 3 b1 --- Virt. 7 b1 0.99025 X - Occ. 3 b1 --- Virt. 8 b1 -0.07817 X - Occ. 3 b1 --- Virt. 12 b1 0.05866 X - Occ. 4 a1 --- Virt. 6 a1 0.08307 X - ------------------------------------------------------- - Root 7 triplet a1 0.942023328 a.u. ( 25.6337699 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 0.06283 X + Occ. 3 b1 --- Virt. 7 b1 -0.99025 X + Occ. 3 b1 --- Virt. 8 b1 -0.07817 X + Occ. 3 b1 --- Virt. 12 b1 -0.05866 X + Occ. 4 a1 --- Virt. 6 a1 0.08307 X + ---------------------------------------------------------------------------- + Root 7 triplet a1 0.942023328 a.u. 25.6338 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 2 a1 --- Virt. 6 a1 -0.84757 X - Occ. 2 a1 --- Virt. 9 a1 0.06565 X - Occ. 3 b1 --- Virt. 7 b1 0.08711 X - Occ. 3 b1 --- Virt. 8 b1 0.07050 X - Occ. 3 b1 --- Virt. 12 b1 -0.05956 X - Occ. 4 a1 --- Virt. 9 a1 -0.26129 X - Occ. 4 a1 --- Virt. 11 a1 0.09677 X - Occ. 5 b2 --- Virt. 10 b2 0.42574 X - ------------------------------------------------------- - Root 8 triplet a2 0.949236738 a.u. ( 25.8300569 eV) - ------------------------------------------------------- + Occ. 2 a1 --- Virt. 6 a1 0.84757 X + Occ. 2 a1 --- Virt. 9 a1 -0.06565 X + Occ. 3 b1 --- Virt. 7 b1 0.08711 X + Occ. 3 b1 --- Virt. 8 b1 -0.07050 X + Occ. 3 b1 --- Virt. 12 b1 -0.05956 X + Occ. 4 a1 --- Virt. 9 a1 0.26129 X + Occ. 4 a1 --- Virt. 11 a1 -0.09677 X + Occ. 5 b2 --- Virt. 10 b2 0.42574 X + ---------------------------------------------------------------------------- + Root 8 triplet a2 0.949236738 a.u. 25.8301 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 8 b1 -0.99853 X - ------------------------------------------------------- - Root 9 triplet b2 0.970542369 a.u. ( 26.4098128 eV) - ------------------------------------------------------- + Occ. 5 b2 --- Virt. 8 b1 -0.99853 X + ---------------------------------------------------------------------------- + Root 9 triplet b2 0.970542369 a.u. 26.4098 eV + ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 a1 --- Virt. 10 b2 -0.12892 X - Occ. 5 b2 --- Virt. 9 a1 0.97615 X - Occ. 5 b2 --- Virt. 11 a1 -0.16889 X + Occ. 4 a1 --- Virt. 10 b2 0.12892 X + Occ. 5 b2 --- Virt. 9 a1 0.97615 X + Occ. 5 b2 --- Virt. 11 a1 -0.16889 X Target root = 1 Target symmetry = none - Ground state energy = -76.419737926971 - Excitation energy = 0.265905117594 - Excited state energy = -76.153832809377 + Ground state energy = -76.419737926855 + Excitation energy = 0.265905117629 + Excited state energy = -76.153832809226 + + + Task times cpu: 32.2s wall: 32.5s + + + NWChem Input Module + ------------------- - Task times cpu: 46.4s wall: 46.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2926,11 +2895,12 @@ TDDFT H2O B3LYP/6-31G** QA TEST ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.03e+05 1.03e+05 1.53e+06 4.68e+05 9.08e+05 2194 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 7.61e+08 2.39e+08 5.29e+08 1.10e+07 0.00e+00 0.00e+00 +calls: 5331 5331 1.74e+06 1.03e+06 9.07e+05 2194 0 3263 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 9.17e+08 2.28e+08 5.28e+08 5.00e+03 0.00e+00 2.61e+04 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 914400 bytes +Max memory consumed for GA by this process: 14594400 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2939,20 +2909,13 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 24 48 + maximum number of blocks 24 51 current total bytes 0 0 - maximum total bytes 3322960 22510568 - maximum total K-bytes 3323 22511 + maximum total bytes 3323664 22510872 + maximum total K-bytes 3324 22511 maximum total M-bytes 4 23 - NWChem Input Module - ------------------- - - - - - CITATION -------- Please cite the following reference when publishing @@ -2966,20 +2929,25 @@ MA usage statistics: Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, + A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, + J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 145.8s wall: 146.3s + Total times cpu: 98.9s wall: 99.5s