diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch')
-rwxr-xr-x | var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch | 6858 |
1 files changed, 0 insertions, 6858 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch deleted file mode 100755 index 26a85820db..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch +++ /dev/null @@ -1,6858 +0,0 @@ -Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw -=================================================================== ---- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27754) -+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27755) -@@ -32,7 +32,7 @@ - cis - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -42,7 +42,7 @@ - algorithm 3 - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -50,7 +50,7 @@ - tddft - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -@@ -59,7 +59,7 @@ - algorithm 3 - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out -=================================================================== ---- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27754) -+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27755) -@@ -75,7 +75,7 @@ - - - -- Northwest Computational Chemistry Package (NWChem) 6.0 -+ Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ - - -@@ -83,7 +83,7 @@ - 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 @@ - 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 @@ - - - -- library name resolved from: .nwchemrc -- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/> -- - Basis "ao basis" -> "" (cartesian) - ----- - O (Oxygen) -@@ -306,6 +305,24 @@ - 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 @@ - - 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 @@ - 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 @@ - - 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 @@ - 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 @@ - - 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 @@ - - 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 @@ - - 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 @@ - 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 @@ - 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 @@ - 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 @@ - 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 @@ - 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 @@ - - 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 @@ - 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 @@ - - 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 @@ - - 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 @@ - - 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 - - -+ -+ -+ 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 @@ - 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 @@ - 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 @@ - - 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 @@ - 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 @@ - - 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 @@ - - 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 -- 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 -+ 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. ( 10.5325632 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. 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. ( 12.7075079 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. 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. ( 14.5098617 eV) -- ------------------------------------------------------- -- Transition Moments X -1.05196 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330 -+ 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 -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 -+ 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 0.652737975 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. 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. 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 -+ 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 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 -+ 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. 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. 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. 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 0.94922 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 @@ - - 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 - - -+ -+ -+ 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 @@ - 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 @@ - 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 @@ - - 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 @@ - 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 @@ - - 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 @@ - - 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 -- 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 -+ 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. ( 10.5325632 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. 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. ( 12.7075079 eV) -- ------------------------------------------------------- -- Transition Moments X 0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528 -+ Occ. 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 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 0.06973 - -- 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 0.19330 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. 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. 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. 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 @@ - - 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: 46.4s wall: 46.5s -+ Task times cpu: 32.2s wall: 32.5s -+ -+ -+ NWChem Input Module -+ ------------------- -+ -+ - Summary of allocated global arrays - ----------------------------------- - No active global arrays -@@ -2926,11 +2895,12 @@ - ------------------------------ - - 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 @@ - 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 @@ - 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 -Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw -=================================================================== ---- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27754) -+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27755) -@@ -33,7 +33,7 @@ - cis - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -43,7 +43,7 @@ - algorithm 3 - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -51,7 +51,7 @@ - tddft - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -@@ -60,7 +60,7 @@ - algorithm 3 - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out -=================================================================== ---- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27754) -+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27755) -@@ -76,7 +76,7 @@ - - - -- Northwest Computational Chemistry Package (NWChem) 6.0 -+ Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ - - -@@ -84,7 +84,7 @@ - Pacific Northwest National Laboratory - Richland, WA 99352 - -- Copyright (c) 1994-2010 -+ Copyright (c) 1994-2015 - Pacific Northwest National Laboratory - Battelle Memorial Institute - -@@ -109,29 +109,31 @@ - Job information - --------------- - -- hostname = arcen -- program = ../../../bin/LINUX64/nwchem -- date = Thu Jan 27 22:06:54 2011 -+ hostname = moser -+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem -+ date = Tue Oct 20 13:03:23 2015 - -- compiled = Thu_Jan_27_18:50:29_2011 -- source = /home/d3y133/nwchem-dev/nwchem-r19858M -- nwchem branch = Development -- input = tddft_h2o_uhf_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_uhf_mxvc20.nw -+ prefix = tddft_h2o_dat. -+ data base = ./tddft_h2o_dat.db -+ status = startup -+ nproc = 3 -+ 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 = 13107196 doubles = 100.0 Mbytes -+ stack = 13107201 doubles = 100.0 Mbytes -+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) -+ total = 52428797 doubles = 400.0 Mbytes - verify = yes - hardfail = no - -@@ -247,9 +249,6 @@ - - - -- library name resolved from: .nwchemrc -- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/> -- - Basis "ao basis" -> "" (cartesian) - ----- - O (Oxygen) -@@ -307,6 +306,24 @@ - 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 -@@ -423,58 +440,72 @@ - - 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 = 5898 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - 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 = 9 Max. recs in file = 31461 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.3831022177 -8.55D+01 1.50D-02 9.41D-02 0.5 -+ d= 0,ls=0.0,diis 1 -76.3831021016 -8.55D+01 1.50D-02 9.41D-02 0.3 - 1.50D-02 9.41D-02 -- d= 0,ls=0.0,diis 2 -76.3778073818 5.29D-03 7.49D-03 1.18D-01 0.9 -+ d= 0,ls=0.0,diis 2 -76.3778069945 5.30D-03 7.49D-03 1.18D-01 0.4 - 7.49D-03 1.18D-01 -- d= 0,ls=0.0,diis 3 -76.4187589929 -4.10D-02 9.56D-04 2.80D-03 1.2 -+ d= 0,ls=0.0,diis 3 -76.4187589585 -4.10D-02 9.56D-04 2.80D-03 0.5 - 9.56D-04 2.80D-03 -- d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 1.6 -+ d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 0.6 - 8.93D-05 2.19D-05 -- d= 0,ls=0.0,diis 5 -76.4197379181 -8.51D-06 4.06D-06 1.92D-08 1.9 -- 4.06D-06 1.92D-08 -- d= 0,ls=0.0,diis 6 -76.4197379267 -8.58D-09 6.85D-07 3.05D-10 2.3 -+ d= 0,ls=0.0,diis 5 -76.4197379183 -8.51D-06 4.06D-06 1.93D-08 0.7 -+ 4.06D-06 1.93D-08 -+ d= 0,ls=0.0,diis 6 -76.4197379269 -8.59D-09 6.85D-07 3.05D-10 0.8 - 6.85D-07 3.05D-10 - - -- Total DFT energy = -76.419737926688 -- One electron energy = -123.023412212932 -- Coulomb energy = 46.835755827544 -- Exchange-Corr. energy = -9.351522923852 -+ Total DFT energy = -76.419737926905 -+ One electron energy = -123.023412158315 -+ Coulomb energy = 46.835755765310 -+ Exchange-Corr. energy = -9.351522916451 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105931 -+ Numeric. integr. density = 10.000001106414 - -- Total iterative time = 2.2s -+ Total iterative time = 0.7s - - - -+ 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 Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, -1.6D-15, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.5D-13, -1.0D-13, 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=1.000000D+00 E=-9.973144D-01 Symmetry=a1 -- MO Center= -3.3D-18, 3.9D-29, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.4D-10, 2.0D-11, -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 -@@ -482,43 +513,43 @@ - 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 -- MO Center= 2.7D-11, -3.2D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -2.3D-10, -3.4D-21, -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 -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513997 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 -- MO Center= -1.0D-12, -1.3D-12, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 7.3D-11, 2.1D-11, 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=1.000000D+00 E=-2.919627D-01 Symmetry=b2 -- MO Center= -6.3D-13, 1.0D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.0D-13, -4.2D-11, 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= 3.2D-12, 3.0D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 9.0D-10, 5.0D-13, -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= -4.7D-11, 3.4D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -9.4D-10, 4.3D-13, -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= 3.7D-10, 1.2D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 8.1D-10, 1.7D-12, -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 -@@ -527,108 +558,108 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 -- MO Center= -3.3D-10, -1.3D-12, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -7.8D-10, 4.2D-12, -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= -2.9D-13, -3.0D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 3.1D-12, 3.5D-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 - - Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 -- MO Center= -1.2D-11, 3.1D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= 6.6D-12, -2.4D-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 -+ 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= -1.5D-11, 5.7D-14, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 1.9D-10, 6.3D-12, 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 0.152362 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= 2.1D-11, 1.7D-12, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.6D-10, -1.3D-11, -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 -+ 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= -5.8D-12, 4.0D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 3.5D-11, -6.8D-12, -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= -2.4D-14, 1.6D-13, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -3.8D-11, -5.5D-12, 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 -+ 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 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 - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.4D-13, -2.1D-15, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.8D-13, -1.1D-13, 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=1.000000D+00 E=-9.973144D-01 Symmetry=a1 -- MO Center= -5.5D-11, -1.6D-12, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.4D-10, 1.9D-11, -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=1.000000D+00 E=-5.149842D-01 Symmetry=b1 -- MO Center= 8.3D-11, -2.6D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -2.3D-10, -3.6D-21, -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 -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513997 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 -- MO Center= -1.1D-11, -1.1D-23, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 7.3D-11, 2.2D-11, 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=1.000000D+00 E=-2.919627D-01 Symmetry=b2 -- MO Center= -9.0D-13, 1.3D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 2.6D-13, -4.1D-11, 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= -3.1D-12, -1.4D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -8.4D-17, 4.5D-12, -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 -@@ -636,82 +667,82 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 -- MO Center= -3.8D-11, 5.1D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 4.2D-12, 4.7D-13, -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= 4.2D-10, 1.4D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 5.9D-10, 1.8D-12, -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= -3.8D-10, 2.1D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -6.2D-10, 7.9D-12, -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= -1.2D-13, -2.9D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 3.3D-12, 9.5D-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= 8.935284D-01 Symmetry=a1 -- MO Center= -1.8D-11, 2.8D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= 6.1D-12, -7.8D-12, 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 -+ 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= -1.6D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -3.0D-11, -4.0D-22, 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 21 0.152362 3 H s -- 16 -0.152362 2 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= 2.5D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 1.0D-12, -1.2D-11, -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= -2.2D-12, -8.8D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 1.8D-11, -1.1D-12, -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= -6.6D-12, -6.8D-17, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -1.2D-11, -5.5D-12, 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 - - - alpha - beta orbital overlaps -@@ -753,21 +784,21 @@ - - 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 -0.803751 -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 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 -5.306780 -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 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -808,7 +839,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 200 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -818,27 +849,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 325750 doubles -+ Estimated peak GA usage is 3805750 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 2 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 1 4 7 b1 0.15123 -0.37102 14.21 -- 8 2 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -- 10 1 3 6 b1 0.06535 -0.51498 15.79 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 2 5 6 b2 -0.292 0.065 9.723 -+ 3 1 4 6 a1 -0.371 0.065 11.874 -+ 4 2 4 6 a1 -0.371 0.065 11.874 -+ 5 1 5 7 a2 -0.292 0.151 12.060 -+ 6 2 5 7 a2 -0.292 0.151 12.060 -+ 7 2 4 7 b1 -0.371 0.151 14.211 -+ 8 1 4 7 b1 -0.371 0.151 14.211 -+ 9 1 3 6 b1 -0.515 0.065 15.792 -+ 10 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -846,186 +877,146 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.15E+00 0.10+100 4.5 -- 2 20 0 0.21E-01 0.18E-01 5.6 -- 3 30 2 0.23E-02 0.43E-03 5.6 -- 4 38 9 0.21E-03 0.24E-05 4.6 -- 5 39 10 0.84E-04 0.31E-07 1.1 -+ 1 10 0 0.15E+00 0.10+100 2.6 -+ 2 20 0 0.21E-01 0.18E-01 3.0 -+ 3 30 2 0.23E-02 0.43E-03 3.2 -+ 4 38 9 0.21E-03 0.24E-05 2.6 -+ 5 39 10 0.84E-04 0.31E-07 0.5 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- <S2> = 0.0000 -+ Ground state a1 -76.419737926905 a.u. -+ <S2> = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.267147394 a.u. ( 7.2694536 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.267147394 a.u. 7.2695 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 alpha b2 --- Virt. 6 alpha a1 0.70601 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -- ------------------------------------------------------- -- Root 2 b2 0.295377101 a.u. ( 8.0376233 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.295377101 a.u. 8.0376 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- 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 -0.07628 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.95105 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.63779 YYZ 0.00000 YZZ 0.73752 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ ---------------------------------------------------------------------------- -+ 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 0.07628 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 -- ------------------------------------------------------- -- Root 3 a1 0.344563431 a.u. ( 9.3760520 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.344563430 a.u. 9.3761 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -- ------------------------------------------------------- -- Root 4 a2 0.349308066 a.u. ( 9.5051602 eV) -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.349308066 a.u. 9.5052 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 -- ------------------------------------------------------- -- Root 5 a2 0.369342125 a.u. ( 10.0503149 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369342125 a.u. 10.0503 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.24182 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 0.34809 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 alpha b2 --- Virt. 7 alpha b1 -0.70660 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -- ------------------------------------------------------- -- Root 6 a1 0.390030669 a.u. ( 10.6132790 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.390030668 a.u. 10.6133 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 -- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.93745 YZZ 0.00000 -- Transition Moments ZZZ -3.69655 -- Dipole Oscillator Strength 0.10337 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.63051 -+ Transition Moments XX -0.66916 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.11255 YZ -0.00000 ZZ -0.47961 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -- ------------------------------------------------------- -- Root 7 b1 0.418901621 a.u. ( 11.3988979 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.10161 -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.69801 -+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.69801 -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.418901621 a.u. 11.3989 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 -- ------------------------------------------------------- -- Root 8 b1 0.469576737 a.u. ( 12.7778386 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.469576737 a.u. 12.7778 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- 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 -+ ---------------------------------------------------------------------------- -+ 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 alpha b1 --- Virt. 6 alpha a1 0.15206 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 -- ------------------------------------------------------- -- Root 9 b1 0.482245463 a.u. ( 13.1225723 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.482245463 a.u. 13.1226 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X -0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 -- ------------------------------------------------------- -- Root 10 b1 0.535612370 a.u. ( 14.5747604 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 -+ ---------------------------------------------------------------------------- -+ Root 10 b1 0.535612370 a.u. 14.5748 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- 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 7.65907 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 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 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926688 -- Excitation energy = 0.267147394126 -- Excited state energy = -76.152590532562 -+ Ground state energy = -76.419737926905 -+ Excitation energy = 0.267147393682 -+ Excited state energy = -76.152590533223 - - -- Task times cpu: 23.8s wall: 23.9s -+ Task times cpu: 12.8s wall: 12.9s - - - NWChem Input Module -@@ -1040,6 +1031,24 @@ - 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 -@@ -1138,102 +1147,116 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 23.8 -- Time prior to 1st pass: 23.8 -+ Time after variat. SCF: 12.9 -+ Time prior to 1st pass: 12.9 - - #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 = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - 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 = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.32D-08 1.92D-12 24.3 -+ d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 5.32D-08 1.92D-12 13.0 - 5.32D-08 1.92D-12 -- d= 0,ls=0.0,diis 2 -76.4197379268 3.13D-13 3.36D-08 2.85D-12 24.7 -- 3.36D-08 2.85D-12 -+ d= 0,ls=0.0,diis 2 -76.4197379270 2.56D-13 3.37D-08 2.85D-12 13.1 -+ 3.37D-08 2.85D-12 - - -- Total DFT energy = -76.419737926843 -- One electron energy = -123.023468242271 -- Coulomb energy = 46.835818734066 -- Exchange-Corr. energy = -9.351529801189 -+ Total DFT energy = -76.419737927049 -+ One electron energy = -123.023468234481 -+ Coulomb energy = 46.835818725282 -+ Exchange-Corr. energy = -9.351529800402 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001106399 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 9.5D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= 0.0D+00, -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=1.000000D+00 E=-9.973141D-01 Symmetry=a1 -- MO Center= -5.2D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.2D-10, 2.1D-11, -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=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 7.8D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -3.7D-10, 2.1D-12, -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 -0.157240 2 H s 22 0.157240 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 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.9D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 1.3D-10, 2.3D-11, 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=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -3.0D-13, 1.1D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.5D-12, -4.4D-11, 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= 6.534604D-02 Symmetry=a1 -- MO Center= -9.1D-12, 1.3D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 6.7D-10, 4.0D-13, -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 -+ 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= -3.5D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -6.6D-10, -8.8D-22, -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= 3.7D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 2.8D-11, -3.8D-22, -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 -@@ -1242,79 +1265,79 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.3D-10, -3.7D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 4.8D-12, -9.4D-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= -4.3D-26, 7.3D-13, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -2.2D-25, 1.9D-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 - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.4D-11, 3.4D-14, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -5.4D-11, 5.7D-13, 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= -1.3D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 2.3D-10, 6.6D-12, 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= 1.5D-11, 3.9D-14, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.2D-10, -2.3D-12, -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= 1.529509D+00 Symmetry=a2 -- MO Center= -5.6D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.2D-12, -8.2D-12, -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= -7.2D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -4.2D-11, -3.7D-12, 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 - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 1.7D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.0D-13, -1.0D-13, 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=1.000000D+00 E=-9.973141D-01 Symmetry=a1 -- MO Center= 7.8D-18, 1.4D-29, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.3D-10, 2.1D-11, -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 -@@ -1322,111 +1345,111 @@ - 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 2.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -3.7D-10, 2.1D-12, -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 -0.157240 2 H s 22 0.157240 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 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -3.9D-13, -1.0D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 6.6D-11, -1.4D-21, 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=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -1.8D-13, 4.9D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.2D-12, -2.1D-11, 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= -1.8D-11, -1.5D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 6.8D-10, 2.7D-13, -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 -+ 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= -4.5D-12, 7.5D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -6.4D-10, -8.9D-22, -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= 3.5D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 2.7D-10, 1.9D-12, -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= 8.055101D-01 Symmetry=a1 -- MO Center= -3.4D-10, -1.4D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -2.5D-10, -9.2D-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= -5.8D-13, 1.4D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -2.1D-24, 1.7D-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= -1.2D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -2.5D-11, 5.9D-13, 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= -1.5D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 2.3D-10, 6.6D-12, 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= 1.5D-11, 1.4D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.2D-10, -3.6D-12, -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= 1.529509D+00 Symmetry=a2 -- MO Center= -5.0D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -5.3D-12, -9.4D-12, -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= -7.0D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -4.8D-11, -3.7D-12, 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 - - - alpha - beta orbital overlaps -@@ -1468,21 +1491,21 @@ - - 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 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 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -1523,7 +1546,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 200 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -1533,27 +1556,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Estimated peak GA usage is 206150 doubles - Estimated peak MA usage is 1301000 doubles -- Estimated peak DRA usage is 120000 doubles -+ Estimated peak DRA usage is 3600000 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 2 5 6 b2 0.06535 -0.29196 9.72 -- 3 1 4 6 a1 0.06535 -0.37102 11.87 -- 4 2 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 1 4 7 b1 0.15123 -0.37102 14.21 -- 8 2 4 7 b1 0.15123 -0.37102 14.21 -- 9 1 3 6 b1 0.06535 -0.51498 15.79 -- 10 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 2 5 6 b2 -0.292 0.065 9.723 -+ 2 1 5 6 b2 -0.292 0.065 9.723 -+ 3 2 4 6 a1 -0.371 0.065 11.874 -+ 4 1 4 6 a1 -0.371 0.065 11.874 -+ 5 2 5 7 a2 -0.292 0.151 12.060 -+ 6 1 5 7 a2 -0.292 0.151 12.060 -+ 7 1 4 7 b1 -0.371 0.151 14.211 -+ 8 2 4 7 b1 -0.371 0.151 14.211 -+ 9 1 3 6 b1 -0.515 0.065 15.792 -+ 10 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -1561,186 +1584,146 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.15E+00 0.10+100 4.2 -- 2 20 0 0.21E-01 0.18E-01 5.2 -- 3 30 2 0.23E-02 0.43E-03 5.2 -- 4 38 9 0.21E-03 0.24E-05 4.3 -- 5 39 10 0.84E-04 0.31E-07 1.1 -+ 1 10 0 0.15E+00 0.10+100 3.0 -+ 2 20 0 0.21E-01 0.18E-01 4.1 -+ 3 30 2 0.23E-02 0.43E-03 3.9 -+ 4 38 9 0.21E-03 0.24E-05 3.4 -+ 5 39 10 0.84E-04 0.31E-07 0.7 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- <S2> = 0.0000 -+ Ground state a1 -76.419737927049 a.u. -+ <S2> = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.267147051 a.u. ( 7.2694442 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.267147051 a.u. 7.2694 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X -0.00000 Y 0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -- ------------------------------------------------------- -- Root 2 b2 0.295376757 a.u. ( 8.0376139 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.295376757 a.u. 8.0376 eV - <S2> = 0.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.07628 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.95105 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.63779 YYZ 0.00000 YZZ -0.73752 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 -- ------------------------------------------------------- -- Root 3 a1 0.344563215 a.u. ( 9.3760461 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.344563215 a.u. 9.3760 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -- ------------------------------------------------------- -- Root 4 a2 0.349307774 a.u. ( 9.5051522 eV) -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70387 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70387 -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.349307774 a.u. 9.5052 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 alpha b2 --- Virt. 7 alpha b1 0.70567 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 -- ------------------------------------------------------- -- Root 5 a2 0.369341849 a.u. ( 10.0503073 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369341849 a.u. 10.0503 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24182 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 0.34809 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 X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.24182 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -- ------------------------------------------------------- -- Root 6 a1 0.390030374 a.u. ( 10.6132710 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.390030375 a.u. 10.6133 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 -- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 -- 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 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z -0.63051 -+ Transition Moments XX 0.66916 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.11255 YZ -0.00000 ZZ 0.47961 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -- ------------------------------------------------------- -- Root 7 b1 0.418901449 a.u. ( 11.3988933 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.418901449 a.u. 11.3989 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.17039 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 -- ------------------------------------------------------- -- Root 8 b1 0.469576539 a.u. ( 12.7778332 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.469576539 a.u. 12.7778 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- - 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 alpha b1 --- Virt. 6 alpha a1 0.15206 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.15206 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 -- ------------------------------------------------------- -- Root 9 b1 0.482245156 a.u. ( 13.1225640 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.482245156 a.u. 13.1226 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 -- ------------------------------------------------------- -- Root 10 b1 0.535612104 a.u. ( 14.5747531 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68374 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 -+ ---------------------------------------------------------------------------- -+ Root 10 b1 0.535612104 a.u. 14.5748 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- 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 2.70321 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ ---------------------------------------------------------------------------- -+ 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 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68961 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.15030 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.15030 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926843 -- Excitation energy = 0.267147050906 -- Excited state energy = -76.152590875936 -+ Ground state energy = -76.419737927049 -+ Excitation energy = 0.267147050945 -+ Excited state energy = -76.152590876104 - - -- Task times cpu: 21.0s wall: 21.1s -+ Task times cpu: 15.4s wall: 15.5s - - - NWChem Input Module -@@ -1755,6 +1738,24 @@ - 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 -@@ -1853,102 +1854,116 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 44.8 -- Time prior to 1st pass: 44.8 -+ Time after variat. SCF: 28.3 -+ Time prior to 1st pass: 28.3 - - #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 = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - 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 = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.80D-09 2.32D-14 45.2 -- 5.80D-09 2.32D-14 -- d= 0,ls=0.0,diis 2 -76.4197379268 -9.95D-14 3.78D-09 3.94D-14 45.5 -- 3.78D-09 3.94D-14 -+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 5.80D-09 2.31D-14 28.5 -+ 5.80D-09 2.31D-14 -+ d= 0,ls=0.0,diis 2 -76.4197379267 -9.95D-14 3.77D-09 3.93D-14 28.6 -+ 3.77D-09 3.93D-14 - - -- Total DFT energy = -76.419737926843 -- One electron energy = -123.023474438658 -- Coulomb energy = 46.835825769424 -- Exchange-Corr. energy = -9.351530640160 -+ Total DFT energy = -76.419737926671 -+ One electron energy = -123.023474439557 -+ Coulomb energy = 46.835825770572 -+ Exchange-Corr. energy = -9.351530640237 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001105854 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -1.0D-13, -3.2D-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=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.6D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.2D-11, -3.9D-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=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 1.2D-11, -3.2D-24, -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=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 8.1D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 5.2D-12, -1.5D-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 - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -7.4D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 8.7D-19, 1.8D-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= -1.5D-11, 4.4D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 1.6D-16, 2.6D-29, -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= -1.2D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -1.8D-12, 8.6D-27, -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= 3.5D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.0D-10, -1.3D-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 -@@ -1957,87 +1972,87 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.1D-10, -3.5D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.7D-10, -9.7D-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 -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 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= -7.3D-13, 9.1D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 1.4D-12, -5.9D-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 - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.8D-11, -8.9D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -9.1D-11, 5.9D-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 -+ 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= 6.0D-13, 6.3D-24, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 5.8D-11, -8.7D-14, 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= 9.4D-12, 4.4D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 3.1D-12, 8.7D-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= -9.4D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.4D-11, 1.3D-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= -9.8D-12, -7.8D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -3.4D-12, 2.6D-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 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 - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 1.3D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -8.4D-14, -9.5D-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=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.6D-11, -8.7D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.6D-11, -4.8D-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=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 2.9D-11, -5.7D-14, -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 -@@ -2045,20 +2060,20 @@ - 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 5.9D-18, -2.0D-29, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.3D-11, -1.0D-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=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -6.5D-13, 7.8D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -8.0D-13, 8.2D-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 - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= -5.7D-17, -1.7D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -1.8D-12, 4.1D-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 -@@ -2066,82 +2081,82 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -5.7D-13, 6.8D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 5.5D-12, -5.9D-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= 3.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= -1.1D-12, -1.5D-24, -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= 8.055101D-01 Symmetry=a1 -- MO Center= -2.8D-10, -2.9D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 1.8D-11, -2.4D-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= 8.913504D-01 Symmetry=b2 -- MO Center= -8.6D-13, 1.0D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 1.3D-12, -4.5D-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= -1.5D-11, -9.7D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -8.3D-11, 4.4D-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 -+ 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= -7.3D-13, 5.0D-24, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 6.7D-11, 5.0D-22, 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= 9.4D-12, 4.2D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 3.8D-13, 1.0D-12, -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= -1.1D-11, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.5D-11, 9.8D-14, -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-11, -7.7D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= 3.4D-12, 5.9D-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 - - - alpha - beta orbital overlaps -@@ -2165,7 +2180,7 @@ - -------------------------- - Expectation value of S2: - -------------------------- -- <S2> = 0.0000 (Exact = 0.0000) -+ <S2> = -0.0000 (Exact = 0.0000) - - - center of mass -@@ -2183,21 +2198,21 @@ - - 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 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -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 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -2238,7 +2253,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 200 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -2248,26 +2263,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 348600 doubles -+ Estimated peak GA usage is 4828600 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 2 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 2 4 7 b1 0.15123 -0.37102 14.21 -- 8 1 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 2 5 6 b2 -0.292 0.065 9.723 -+ 2 1 5 6 b2 -0.292 0.065 9.723 -+ 3 2 4 6 a1 -0.371 0.065 11.874 -+ 4 1 4 6 a1 -0.371 0.065 11.874 -+ 5 2 5 7 a2 -0.292 0.151 12.060 -+ 6 1 5 7 a2 -0.292 0.151 12.060 -+ 7 2 4 7 b1 -0.371 0.151 14.211 -+ 8 1 4 7 b1 -0.371 0.151 14.211 -+ 9 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2275,172 +2290,136 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.29E+00 0.10+100 3.9 -- 2 27 0 0.74E-01 0.30E-01 8.9 -- 3 45 0 0.11E-01 0.29E-02 8.9 -- 4 63 2 0.17E-02 0.44E-04 9.0 -- 5 77 6 0.22E-03 0.75E-06 7.1 -- 6 82 9 0.79E-04 0.53E-08 3.0 -+ 1 9 0 0.29E+00 0.10+100 3.2 -+ 2 27 0 0.74E-01 0.30E-01 7.2 -+ 3 45 0 0.11E-01 0.29E-02 7.5 -+ 4 63 2 0.17E-02 0.44E-04 7.6 -+ 5 77 6 0.22E-03 0.75E-06 5.1 -+ 6 82 9 0.79E-04 0.53E-08 1.7 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- <S2> = 0.0000 -+ Ground state a1 -76.419737926671 a.u. -+ <S2> = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.265905123 a.u. ( 7.2356496 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.265905123 a.u. 7.2356 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 alpha b2 --- Virt. 6 alpha a1 -0.70637 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X -- ------------------------------------------------------- -- Root 2 b2 0.294221003 a.u. ( 8.0061643 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- 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 -1.60960 YYZ 0.00000 YZZ -0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.294221003 a.u. 8.0062 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ 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 alpha b2 --- Virt. 6 alpha a1 0.70712 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -- ------------------------------------------------------- -- Root 3 a1 0.342027718 a.u. ( 9.3070517 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.342027718 a.u. 9.3071 eV - <S2> = 2.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70377 X -- ------------------------------------------------------- -- Root 4 a2 0.348121084 a.u. ( 9.4728607 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.348121084 a.u. 9.4729 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 alpha b2 --- Virt. 7 alpha b1 0.70590 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X -- ------------------------------------------------------- -- Root 5 a2 0.369097183 a.u. ( 10.0436497 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369097183 a.u. 10.0436 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.24936 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 -0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -- ------------------------------------------------------- -- Root 6 a1 0.387064423 a.u. ( 10.5325633 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 -- Transition Moments XX -0.62351 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. 5 alpha b2 --- Virt. 7 alpha b1 -0.70666 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.387064423 a.u. 10.5326 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.60463 -+ Transition Moments XX 0.62351 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -- ------------------------------------------------------- -- Root 7 b1 0.415497571 a.u. ( 11.3062690 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.08397 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.415497571 a.u. 11.3063 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.18810 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -- ------------------------------------------------------- -- Root 8 b1 0.466992134 a.u. ( 12.7075079 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 -- 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 -0.51688 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 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.466992134 a.u. 12.7075 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.69308 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X -- ------------------------------------------------------- -- Root 9 b1 0.480288084 a.u. ( 13.0693093 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.480288084 a.u. 13.0693 eV - <S2> = 2.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.67952 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926843 -- Excitation energy = 0.265905122888 -- Excited state energy = -76.153832803955 -+ Ground state energy = -76.419737926671 -+ Excitation energy = 0.265905122904 -+ Excited state energy = -76.153832803767 - - -- Task times cpu: 41.6s wall: 41.7s -+ Task times cpu: 32.7s wall: 32.8s - - - NWChem Input Module -@@ -2455,6 +2434,24 @@ - 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 -@@ -2553,212 +2550,226 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 86.4 -- Time prior to 1st pass: 86.4 -+ Time after variat. SCF: 61.0 -+ Time prior to 1st pass: 61.0 - - #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 = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - 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 = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 4.11D-10 1.08D-16 86.9 -- 4.11D-10 1.08D-16 -- d= 0,ls=0.0,diis 2 -76.4197379268 -8.53D-13 2.55D-10 1.65D-16 87.2 -- 2.55D-10 1.65D-16 -+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 4.09D-10 1.06D-16 61.2 -+ 4.09D-10 1.06D-16 -+ d= 0,ls=0.0,diis 2 -76.4197379267 4.41D-13 2.53D-10 1.63D-16 61.3 -+ 2.53D-10 1.63D-16 - - -- Total DFT energy = -76.419737926844 -- One electron energy = -123.023475211477 -- Coulomb energy = 46.835826647225 -- Exchange-Corr. energy = -9.351530745144 -+ Total DFT energy = -76.419737926671 -+ One electron energy = -123.023475211887 -+ Coulomb energy = 46.835826647818 -+ Exchange-Corr. energy = -9.351530745154 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001105854 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, -7.9D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -7.7D-14, 1.9D-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=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.2D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 1.7D-18, -9.9D-30, -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=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 7.4D-12, 4.5D-14, -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=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.2D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.9D-12, 8.8D-14, 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=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -4.3D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 1.9D-14, -1.3D-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 - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= 1.3D-11, 5.9D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -4.1D-12, 3.3D-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= -6.0D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 2.8D-12, -2.1D-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= 4.4D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= -2.2D-12, -3.7D-25, -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= 8.055101D-01 Symmetry=a1 -- MO Center= -3.9D-10, -2.3D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 1.2D-11, 1.8D-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 -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 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= -1.7D-13, 7.8D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -9.1D-14, -1.3D-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= -2.1D-11, -7.5D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -6.2D-11, 1.1D-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 -- 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= 5.1D-11, -1.6D-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= 1.175375D+00 Symmetry=a1 -- MO Center= 2.1D-11, 4.7D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.7D-12, -1.9D-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 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= 5.3D-13, -1.6D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -6.1D-13, 3.3D-14, -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= -6.1D-12, -9.3D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -7.0D-14, -2.3D-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 - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, -4.5D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -7.5D-14, 2.6D-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=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.3D-11, -8.4D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.5D-11, 3.0D-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=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.0D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 1.4D-11, -3.6D-24, -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=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 8.2D-12, -2.8D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -7.3D-18, -1.2D-30, 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=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -4.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -9.6D-14, -3.3D-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 - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= 3.0D-11, 9.2D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -5.1D-17, 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 -@@ -2766,14 +2777,14 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -5.6D-11, 2.6D-23, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 2.3D-12, -2.3D-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= 4.1D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.2D-13, -6.9D-25, -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 -@@ -2782,66 +2793,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.7D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -2.6D-12, -2.2D-14, -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 -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 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= -2.1D-13, 7.4D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -6.5D-14, -6.1D-13, 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= -1.7D-11, -7.0D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -6.3D-11, 8.3D-13, 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= -1.4D-11, 1.1D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 6.6D-11, 2.5D-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= 1.9D-11, 2.5D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -4.7D-13, -2.6D-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= 1.529510D+00 Symmetry=a2 -- MO Center= 5.9D-13, -1.3D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 6.5D-14, 8.1D-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 - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -1.4D-12, 5.2D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -6.3D-13, 8.5D-15, 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 - - - alpha - beta orbital overlaps -@@ -2883,21 +2894,21 @@ - - 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 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 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -2938,7 +2949,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 200 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -2948,26 +2959,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Estimated peak GA usage is 189000 doubles - Estimated peak MA usage is 1307600 doubles -- Estimated peak DRA usage is 160000 doubles -+ Estimated peak DRA usage is 4640000 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 2 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 2 5 7 a2 0.15123 -0.29196 12.06 -- 6 1 5 7 a2 0.15123 -0.29196 12.06 -- 7 2 4 7 b1 0.15123 -0.37102 14.21 -- 8 1 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 2 5 6 b2 -0.292 0.065 9.723 -+ 3 1 4 6 a1 -0.371 0.065 11.874 -+ 4 2 4 6 a1 -0.371 0.065 11.874 -+ 5 1 5 7 a2 -0.292 0.151 12.060 -+ 6 2 5 7 a2 -0.292 0.151 12.060 -+ 7 1 4 7 b1 -0.371 0.151 14.211 -+ 8 2 4 7 b1 -0.371 0.151 14.211 -+ 9 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2975,172 +2986,142 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.29E+00 0.10+100 3.9 -- 2 27 0 0.74E-01 0.30E-01 8.9 -- 3 45 0 0.11E-01 0.29E-02 9.0 -- 4 63 2 0.17E-02 0.44E-04 9.0 -- 5 77 6 0.22E-03 0.75E-06 7.2 -- 6 82 9 0.79E-04 0.53E-08 3.0 -+ 1 9 0 0.29E+00 0.10+100 3.5 -+ 2 27 0 0.74E-01 0.30E-01 6.8 -+ 3 45 0 0.11E-01 0.29E-02 7.6 -+ 4 63 2 0.17E-02 0.44E-04 8.7 -+ 5 77 6 0.22E-03 0.75E-06 7.1 -+ 6 82 9 0.79E-04 0.53E-08 3.4 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- <S2> = 0.0000 -+ Ground state a1 -76.419737926671 a.u. -+ <S2> = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.265905121 a.u. ( 7.2356496 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.265905121 a.u. 7.2356 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X -- ------------------------------------------------------- -- Root 2 b2 0.294221001 a.u. ( 8.0061642 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.294221001 a.u. 8.0062 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- 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 -1.60960 YYZ 0.00000 YZZ -0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ ---------------------------------------------------------------------------- -+ 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 alpha b2 --- Virt. 6 alpha a1 0.70712 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -- ------------------------------------------------------- -- Root 3 a1 0.342027717 a.u. ( 9.3070517 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.342027717 a.u. 9.3071 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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. 3 alpha b1 --- Virt. 7 alpha b1 0.05593 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -- ------------------------------------------------------- -- Root 4 a2 0.348121082 a.u. ( 9.4728607 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.348121082 a.u. 9.4729 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X -- ------------------------------------------------------- -- Root 5 a2 0.369097182 a.u. ( 10.0436496 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- 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 -- 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 -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369097182 a.u. 10.0436 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ 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 alpha b2 --- Virt. 7 alpha b1 0.70666 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -- ------------------------------------------------------- -- Root 6 a1 0.387064421 a.u. ( 10.5325633 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 -- Transition Moments XX 0.62351 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. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70666 X -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.387064421 a.u. 10.5326 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.60463 -+ Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.09429 YZ -0.00000 ZZ -0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -- ------------------------------------------------------- -- Root 7 b1 0.415497570 a.u. ( 11.3062690 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70174 X -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.415497570 a.u. 11.3063 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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 X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.67963 X -- ------------------------------------------------------- -- Root 8 b1 0.466992133 a.u. ( 12.7075079 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 -- 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 -0.51688 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 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.466992133 a.u. 12.7075 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.13669 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X -- ------------------------------------------------------- -- Root 9 b1 0.480288082 a.u. ( 13.0693093 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.480288083 a.u. 13.0693 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 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. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.18911 X -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926844 -- Excitation energy = 0.265905120853 -- Excited state energy = -76.153832805991 -+ Ground state energy = -76.419737926671 -+ Excitation energy = 0.265905120881 -+ Excited state energy = -76.153832805789 - - -- Task times cpu: 41.8s wall: 42.3s -+ Task times cpu: 37.6s wall: 37.8s -+ -+ -+ NWChem Input Module -+ ------------------- -+ -+ - Summary of allocated global arrays - ----------------------------------- - No active global arrays -@@ -3151,11 +3132,12 @@ - ------------------------------ - - create destroy get put acc scatter gather read&inc --calls: 9.95e+04 9.95e+04 1.31e+06 5.62e+05 7.23e+05 2264 0 0 --number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 --bytes total: 1.18e+09 3.11e+08 8.59e+08 1.13e+07 0.00e+00 0.00e+00 --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: 2848800 bytes -+calls: 5905 5905 6.68e+05 4.70e+05 2.75e+05 2264 0 1618 -+number of processes/call 1.21e+00 1.59e+00 1.49e+00 0.00e+00 0.00e+00 -+bytes total: 4.91e+08 1.20e+08 3.12e+08 1.80e+03 0.00e+00 1.29e+04 -+bytes remote: 1.37e+07 3.31e+07 7.18e+07 0.00e+00 0.00e+00 0.00e+00 -+Max memory consumed for GA by this process: 10689000 bytes -+ - MA_summarize_allocated_blocks: starting scan ... - MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks - MA usage statistics: -@@ -3164,20 +3146,13 @@ - heap stack - ---- ----- - current number of blocks 0 0 -- maximum number of blocks 24 49 -+ maximum number of blocks 24 51 - current total bytes 0 0 -- maximum total bytes 3323184 22511240 -- maximum total K-bytes 3324 22512 -- maximum total M-bytes 4 23 -+ maximum total bytes 1947536 22511464 -+ maximum total K-bytes 1948 22512 -+ maximum total M-bytes 2 23 - - -- NWChem Input Module -- ------------------- -- -- -- -- -- - CITATION - -------- - Please cite the following reference when publishing -@@ -3191,20 +3166,25 @@ - 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: 128.2s wall: 129.0s -+ Total times cpu: 98.5s wall: 99.0s |