From ce2b5e15689495c48e1098873330807f86511b07 Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Fri, 21 Jun 2013 16:01:36 +0000 Subject: [PATCH] HvD: Updated the RAMAN test case base lines as the code now produces some additional output. The extra output generates additional items in the nwparse files and hence the jobs always get flagged as FAILED unless the same data progresses into the base lines. This should fix those "failures". --- QA/tests/h2o_raman_3/h2o_raman_3.out | 4966 +++++++++++++++++++++----- QA/tests/h2o_raman_4/h2o_raman_4.out | 4966 +++++++++++++++++++++----- 2 files changed, 8096 insertions(+), 1836 deletions(-) diff --git a/QA/tests/h2o_raman_3/h2o_raman_3.out b/QA/tests/h2o_raman_3/h2o_raman_3.out index 63390ad487..ff05c68504 100644 --- a/QA/tests/h2o_raman_3/h2o_raman_3.out +++ b/QA/tests/h2o_raman_3/h2o_raman_3.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = h2o_raman_3.nw @@ -52,15 +53,15 @@ task dft raman - Northwest Computational Chemistry Package (NWChem) 6.1.1 - -------------------------------------------------------- + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2012 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -85,18 +86,18 @@ task dft raman Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Wed Feb 20 14:41:26 2013 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/../bin/LINUX64/nwchem + date = Fri Jun 21 02:32:06 2013 - compiled = Wed_Feb_20_13:26:14_2013 - source = /home/niri/nwchem/nwchem-dev + compiled = Thu_Jun_20_21:48:15_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17 nwchem branch = Development - nwchem revision = 23521 - ga revision = 10143 + nwchem revision = 24322 + ga revision = 10386 input = h2o_raman_3.nw prefix = h2o_raman_3. - data base = ./h2o_raman_3.db + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.db status = startup nproc = 4 time left = -1s @@ -117,8 +118,8 @@ task dft raman Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir @@ -216,7 +217,7 @@ task dft raman library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (spherical) ----- @@ -344,7 +345,8 @@ task dft raman Variables with the same non-blank name are constrained to be equal - Using old Hessian from previous optimization + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 @@ -467,12 +469,12 @@ task dft raman HOMO = -0.479146 LUMO = 0.009494 - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 - Grid_pts file = ./h2o_raman_3.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 36822 + Max. records in memory = 7 Max. recs in file = 7245 Memory utilization after 1st SCF pass: @@ -481,26 +483,25 @@ task dft raman convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4209090826 -8.55D+01 6.82D-03 4.71D-01 1.1 - d= 0,ls=0.0,diis 2 -76.3451351812 7.58D-02 3.89D-03 1.31D+00 1.8 - d= 0,ls=0.0,diis 3 -76.4635023713 -1.18D-01 5.50D-04 3.25D-02 2.6 - Resetting Diis - d= 0,ls=0.0,diis 4 -76.4659494806 -2.45D-03 8.92D-05 8.00D-04 3.4 - d= 0,ls=0.0,diis 5 -76.4660251828 -7.57D-05 2.79D-05 8.01D-06 4.2 - d= 0,ls=0.0,diis 6 -76.4660231371 2.05D-06 1.69D-05 3.43D-05 5.0 - d= 0,ls=0.0,diis 7 -76.4660260219 -2.88D-06 1.19D-06 1.04D-07 5.7 - d= 0,ls=0.0,diis 8 -76.4660260295 -7.66D-09 3.32D-07 8.00D-09 6.5 + d= 0,ls=0.0,diis 1 -76.4209090826 -8.55D+01 6.82D-03 4.71D-01 1.0 + d= 0,ls=0.0,diis 2 -76.3451351812 7.58D-02 3.89D-03 1.31D+00 1.6 + d= 0,ls=0.0,diis 3 -76.4635023713 -1.18D-01 5.50D-04 3.25D-02 2.4 + d= 0,ls=0.0,diis 4 -76.4659494806 -2.45D-03 8.92D-05 8.00D-04 3.0 + d= 0,ls=0.0,diis 5 -76.4660251828 -7.57D-05 1.50D-05 8.01D-06 3.8 + d= 0,ls=0.0,diis 6 -76.4660260201 -8.37D-07 2.27D-06 1.17D-07 4.7 + d= 0,ls=0.0,diis 7 -76.4660260302 -1.01D-08 1.58D-07 1.26D-09 5.5 + d= 0,ls=0.0,diis 8 -76.4660260303 -1.22D-10 1.35D-08 4.86D-12 6.3 - Total DFT energy = -76.466026029519 - One electron energy = -122.861923767957 - Coulomb energy = 46.594202966822 - Exchange-Corr. energy = -9.317746610935 + Total DFT energy = -76.466026030303 + One electron energy = -122.862097984700 + Coulomb energy = 46.594399688616 + Exchange-Corr. energy = -9.317769116771 Nuclear repulsion energy = 9.119441382552 - Numeric. integr. density = 10.000001897360 + Numeric. integr. density = 10.000001897403 - Total iterative time = 6.3s + Total iterative time = 6.1s @@ -508,204 +509,204 @@ task dft raman ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878098D+01 - MO Center= -2.6D-17, 3.2D-16, 1.2D-01, r^2= 1.5D-02 + MO Center= -3.5D-17, 1.1D-17, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974179 1 O s - Vector 2 Occ=2.000000D+00 E=-9.339666D-01 - MO Center= 2.0D-14, 2.1D-13, -8.7D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.339673D-01 + MO Center= -5.6D-15, 2.0D-15, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481521 1 O s 4 0.277365 1 O s - Vector 3 Occ=2.000000D+00 E=-4.850115D-01 - MO Center= 1.0D-12, 5.2D-13, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.850122D-01 + MO Center= 2.9D-15, -3.3D-16, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.324514 1 O px 6 0.301665 1 O px - 48 0.228414 2 H s 71 -0.228414 3 H s + 48 0.228415 2 H s 71 -0.228415 3 H s - Vector 4 Occ=2.000000D+00 E=-3.479934D-01 - MO Center= 1.6D-13, -3.1D-12, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.479937D-01 + MO Center= -2.2D-16, 9.6D-15, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359026 1 O pz 4 0.347781 1 O s + 11 0.359025 1 O pz 4 0.347780 1 O s 8 0.320073 1 O pz 14 0.204348 1 O pz 2 0.201613 1 O s 48 -0.176063 2 H s 71 -0.176063 3 H s - Vector 5 Occ=2.000000D+00 E=-2.701041D-01 - MO Center= 1.5D-13, 4.4D-13, 7.2D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.701046D-01 + MO Center= -1.5D-15, -2.5D-15, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428090 1 O py 7 0.364992 1 O py 13 0.323481 1 O py - Vector 6 Occ=0.000000D+00 E=-3.172467D-02 - MO Center= 2.5D-09, 2.0D-10, -7.8D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.172497D-02 + MO Center= 1.7D-13, -6.2D-13, -7.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.491132 1 O s 50 -0.467854 2 H s - 73 -0.467854 3 H s 4 0.368244 1 O s - 49 -0.354416 2 H s 72 -0.354416 3 H s - 14 -0.191309 1 O pz + 5 0.491133 1 O s 50 -0.467854 2 H s + 73 -0.467854 3 H s 4 0.368247 1 O s + 49 -0.354418 2 H s 72 -0.354418 3 H s + 14 -0.191310 1 O pz - Vector 7 Occ=0.000000D+00 E= 1.551622D-02 - MO Center= 1.7D-09, 1.0D-10, -7.6D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.551591D-02 + MO Center= 3.9D-13, -1.8D-13, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.668853 2 H s 73 -2.668853 3 H s - 49 0.814372 2 H s 72 -0.814372 3 H s - 15 -0.648789 1 O px 12 -0.342803 1 O px - 48 0.159536 2 H s 71 -0.159536 3 H s + 50 2.668862 2 H s 73 -2.668862 3 H s + 49 0.814387 2 H s 72 -0.814387 3 H s + 15 -0.648799 1 O px 12 -0.342808 1 O px + 48 0.159539 2 H s 71 -0.159539 3 H s - Vector 8 Occ=0.000000D+00 E= 6.650123D-02 - MO Center= 1.9D-09, 1.1D-09, -5.4D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.650085D-02 + MO Center= 5.5D-13, -3.8D-12, -5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.427488 1 O s 49 -2.151187 2 H s - 72 -2.151187 3 H s 4 1.380798 1 O s - 17 -1.153841 1 O pz 50 -1.018075 2 H s - 73 -1.018075 3 H s 57 0.679096 2 H px - 80 -0.679096 3 H px 59 -0.544364 2 H pz + 5 5.427495 1 O s 49 -2.151189 2 H s + 72 -2.151189 3 H s 4 1.380804 1 O s + 17 -1.153835 1 O pz 50 -1.018077 2 H s + 73 -1.018077 3 H s 57 0.679097 2 H px + 80 -0.679097 3 H px 59 -0.544366 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.413810D-02 - MO Center= 7.2D-11, -1.7D-09, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.413783D-02 + MO Center= -9.7D-14, 5.2D-12, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.498971 1 O py 58 -0.313569 2 H py - 81 -0.313569 3 H py + 16 1.498969 1 O py 58 -0.313568 2 H py + 81 -0.313568 3 H py - Vector 10 Occ=0.000000D+00 E= 9.929863D-02 - MO Center= 1.6D-08, -4.1D-10, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.929854D-02 + MO Center= -4.4D-12, 1.3D-12, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.444638 1 O pz 49 0.507808 2 H s - 72 0.507808 3 H s 5 0.413563 1 O s - 50 -0.378812 2 H s 73 -0.378812 3 H s - 59 -0.331000 2 H pz 82 -0.331000 3 H pz - 4 0.309103 1 O s 57 0.300300 2 H px + 17 1.444642 1 O pz 49 0.507814 2 H s + 72 0.507814 3 H s 5 0.413544 1 O s + 50 -0.378808 2 H s 73 -0.378808 3 H s + 59 -0.330998 2 H pz 82 -0.330998 3 H pz + 4 0.309097 1 O s 57 0.300298 2 H px - Vector 11 Occ=0.000000D+00 E= 1.022256D-01 - MO Center= -1.9D-08, -3.1D-11, -8.3D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.022251D-01 + MO Center= 3.1D-12, 5.7D-14, -8.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.940555 2 H s 73 -2.940555 3 H s - 49 2.206958 2 H s 72 -2.206958 3 H s - 15 -1.598311 1 O px 57 -0.939765 2 H px - 80 -0.939765 3 H px 59 0.927590 2 H pz - 82 -0.927590 3 H pz 12 -0.565437 1 O px + 50 2.940552 2 H s 73 -2.940552 3 H s + 49 2.206957 2 H s 72 -2.206957 3 H s + 15 -1.598312 1 O px 57 -0.939764 2 H px + 80 -0.939764 3 H px 59 0.927590 2 H pz + 82 -0.927590 3 H pz 12 -0.565438 1 O px Vector 12 Occ=0.000000D+00 E= 1.479623D-01 - MO Center= -9.9D-10, -2.2D-10, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.1D-12, 4.3D-13, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.196865 1 O px 49 -2.806827 2 H s - 72 2.806827 3 H s 50 -2.144387 2 H s - 73 2.144387 3 H s 12 1.398485 1 O px + 15 3.196865 1 O px 49 -2.806830 2 H s + 72 2.806830 3 H s 50 -2.144384 2 H s + 73 2.144384 3 H s 12 1.398485 1 O px 48 -0.949065 2 H s 71 0.949065 3 H s - 31 0.583777 1 O d 1 + 31 0.583776 1 O d 1 - Vector 13 Occ=0.000000D+00 E= 1.686731D-01 - MO Center= -1.6D-10, 1.2D-10, -1.9D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.686730D-01 + MO Center= 2.3D-13, -3.0D-13, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.369592 1 O s 49 -1.626880 2 H s - 72 -1.626880 3 H s 59 -0.986317 2 H pz - 82 -0.986317 3 H pz 57 -0.634403 2 H px - 80 0.634403 3 H px 17 0.466297 1 O pz - 4 0.437170 1 O s 30 -0.427723 1 O d 0 + 5 3.369602 1 O s 49 -1.626885 2 H s + 72 -1.626885 3 H s 59 -0.986314 2 H pz + 82 -0.986314 3 H pz 57 -0.634402 2 H px + 80 0.634402 3 H px 17 0.466293 1 O pz + 4 0.437173 1 O s 30 -0.427721 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.915050D-01 - MO Center= -1.9D-10, 2.0D-10, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.915048D-01 + MO Center= 3.6D-13, -3.8D-13, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.596936 2 H py 81 -1.596936 3 H py - 28 -0.473640 1 O d -2 55 0.235063 2 H py + 58 1.596935 2 H py 81 -1.596935 3 H py + 28 -0.473639 1 O d -2 55 0.235063 2 H py 78 -0.235063 3 H py 65 -0.186953 2 H d -2 88 -0.186953 3 H d -2 66 0.168551 2 H d -1 89 -0.168551 3 H d -1 - Vector 15 Occ=0.000000D+00 E= 2.138480D-01 - MO Center= 1.3D-10, 7.3D-09, -2.7D-01, r^2= 6.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.138476D-01 + MO Center= -2.7D-13, -2.2D-11, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.986270 1 O py 58 -1.727291 2 H py - 81 -1.727291 3 H py 13 1.509213 1 O py + 16 1.986271 1 O py 58 -1.727290 2 H py + 81 -1.727290 3 H py 13 1.509212 1 O py 29 -0.399224 1 O d -1 55 -0.278141 2 H py 78 -0.278141 3 H py 65 0.247567 2 H d -2 88 -0.247567 3 H d -2 - Vector 16 Occ=0.000000D+00 E= 2.159434D-01 - MO Center= -6.2D-10, -6.7D-09, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.159430D-01 + MO Center= -6.5D-13, 2.0D-11, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.572019 1 O s 49 -3.849437 2 H s - 72 -3.849437 3 H s 17 -2.512367 1 O pz - 14 -2.019315 1 O pz 4 1.482858 1 O s - 48 -1.100028 2 H s 71 -1.100028 3 H s + 5 7.572020 1 O s 49 -3.849437 2 H s + 72 -3.849437 3 H s 17 -2.512368 1 O pz + 14 -2.019315 1 O pz 4 1.482861 1 O s + 48 -1.100027 2 H s 71 -1.100027 3 H s 59 0.640329 2 H pz 82 0.640329 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.085505D-01 - MO Center= -8.0D-10, 1.2D-11, -3.0D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.085504D-01 + MO Center= -6.7D-12, -2.1D-14, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.126602 2 H px 80 4.126602 3 H px - 15 -3.422141 1 O px 49 -3.385574 2 H s - 72 3.385574 3 H s 59 1.768727 2 H pz - 82 -1.768727 3 H pz 12 -1.195536 1 O px - 50 0.836359 2 H s 73 -0.836359 3 H s + 57 4.126608 2 H px 80 4.126608 3 H px + 15 -3.422136 1 O px 49 -3.385593 2 H s + 72 3.385593 3 H s 59 1.768722 2 H pz + 82 -1.768722 3 H pz 12 -1.195530 1 O px + 50 0.836354 2 H s 73 -0.836354 3 H s - Vector 18 Occ=0.000000D+00 E= 3.141725D-01 - MO Center= 9.1D-09, -2.2D-11, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.141721D-01 + MO Center= -7.5D-12, 4.7D-14, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.824781 1 O s 49 -4.955280 2 H s - 72 -4.955280 3 H s 4 4.157590 1 O s - 57 2.084039 2 H px 80 -2.084039 3 H px - 59 -1.803962 2 H pz 82 -1.803962 3 H pz - 50 -0.754805 2 H s 73 -0.754805 3 H s + 5 8.824770 1 O s 49 -4.955274 2 H s + 72 -4.955274 3 H s 4 4.157586 1 O s + 57 2.084038 2 H px 80 -2.084038 3 H px + 59 -1.803963 2 H pz 82 -1.803963 3 H pz + 50 -0.754804 2 H s 73 -0.754804 3 H s - Vector 19 Occ=0.000000D+00 E= 3.264320D-01 - MO Center= -8.7D-09, -2.2D-11, -9.1D-01, r^2= 7.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.264317D-01 + MO Center= 1.4D-11, 3.9D-14, -9.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.979645 2 H s 72 -7.979645 3 H s - 57 -3.017560 2 H px 80 -3.017560 3 H px - 59 2.190322 2 H pz 82 -2.190322 3 H pz - 50 2.038068 2 H s 73 -2.038068 3 H s - 15 -1.992020 1 O px 12 -1.675601 1 O px + 49 7.979626 2 H s 72 -7.979626 3 H s + 57 -3.017551 2 H px 80 -3.017551 3 H px + 59 2.190324 2 H pz 82 -2.190324 3 H pz + 50 2.038065 2 H s 73 -2.038065 3 H s + 15 -1.992020 1 O px 12 -1.675598 1 O px - Vector 20 Occ=0.000000D+00 E= 4.550071D-01 - MO Center= -5.0D-11, -1.3D-10, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.550070D-01 + MO Center= -1.7D-13, 2.4D-13, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.787785 2 H s 72 -9.787785 3 H s - 12 -3.657142 1 O px 15 -3.016789 1 O px + 49 9.787791 2 H s 72 -9.787791 3 H s + 12 -3.657142 1 O px 15 -3.016793 1 O px 57 -2.481838 2 H px 80 -2.481838 3 H px - 31 -1.976177 1 O d 1 48 1.961324 2 H s - 71 -1.961324 3 H s 50 1.505698 2 H s + 31 -1.976175 1 O d 1 48 1.961322 2 H s + 71 -1.961322 3 H s 50 1.505700 2 H s - Vector 21 Occ=0.000000D+00 E= 4.962264D-01 - MO Center= -5.9D-11, -9.3D-12, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.962259D-01 + MO Center= -1.6D-12, 4.0D-14, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.837977 1 O s 49 -4.358382 2 H s - 72 -4.358382 3 H s 4 1.570928 1 O s - 32 1.212727 1 O d 2 59 -1.104487 2 H pz - 82 -1.104487 3 H pz 17 -0.916072 1 O pz - 30 -0.902318 1 O d 0 14 0.872049 1 O pz + 5 6.837980 1 O s 49 -4.358384 2 H s + 72 -4.358384 3 H s 4 1.570924 1 O s + 32 1.212725 1 O d 2 59 -1.104487 2 H pz + 82 -1.104487 3 H pz 17 -0.916073 1 O pz + 30 -0.902317 1 O d 0 14 0.872050 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.448296D-01 - MO Center= 3.7D-10, 7.0D-11, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.448294D-01 + MO Center= -2.4D-13, -2.1D-13, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.125819 1 O s 49 -1.979597 2 H s - 72 -1.979597 3 H s 14 -1.963452 1 O pz - 17 -1.892944 1 O pz 30 1.613649 1 O d 0 + 5 3.125830 1 O s 49 -1.979604 2 H s + 72 -1.979604 3 H s 14 -1.963457 1 O pz + 17 -1.892946 1 O pz 30 1.613648 1 O d 0 59 1.018440 2 H pz 82 1.018440 3 H pz - 4 0.967064 1 O s 57 0.603689 2 H px + 4 0.967071 1 O s 57 0.603691 2 H px center of mass @@ -727,12 +728,12 @@ task dft raman 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 -0.712867 -0.356433 -0.356433 0.000000 + 1 0 0 1 -0.712863 -0.356432 -0.356432 0.000000 - 2 2 0 0 -3.386309 -3.752192 -3.752192 4.118075 + 2 2 0 0 -3.386308 -3.752191 -3.752191 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 0 2 0 -5.836454 -2.918227 -2.918227 0.000000 + 2 0 2 0 -5.836453 -2.918226 -2.918226 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.836459 -3.433149 -3.433149 2.029839 @@ -756,20 +757,20 @@ task dft raman atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.225269 0.000000 0.000000 -0.005672 - 2 H 1.434935 0.000000 -0.901075 -0.005253 0.000000 0.002836 - 3 H -1.434935 0.000000 -0.901075 0.005253 0.000000 0.002836 + 2 H 1.434935 0.000000 -0.901075 -0.005254 0.000000 0.002836 + 3 H -1.434935 0.000000 -0.901075 0.005254 0.000000 0.002836 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 2.36 | + | CPU | 0.00 | 1.53 | ---------------------------------------- - | WALL | 0.00 | 2.38 | + | WALL | 0.01 | 2.93 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 11.1 +@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 12.5 @@ -861,12 +862,12 @@ task dft raman TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 9.5 - Time prior to 1st pass: 9.5 + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 - Grid_pts file = ./h2o_raman_3.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 36822 + Max. records in memory = 7 Max. recs in file = 7245 Memory utilization after 1st SCF pass: @@ -875,240 +876,239 @@ TDDFT h2o BP86/aug-cc-pVTZ convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660795519 -8.55D+01 1.44D-04 2.53D-04 10.3 - Resetting Diis - d= 0,ls=0.0,diis 2 -76.4660896996 -1.01D-05 5.92D-05 1.09D-04 11.1 - d= 0,ls=0.0,diis 3 -76.4660904781 -7.78D-07 9.13D-05 1.01D-04 11.8 - d= 0,ls=0.0,diis 4 -76.4660630411 2.74D-05 6.15D-05 4.29D-04 12.6 - d= 0,ls=0.0,diis 5 -76.4660987913 -3.58D-05 2.74D-07 5.61D-09 13.4 - d= 0,ls=0.0,diis 6 -76.4660987918 -5.54D-10 2.58D-08 4.31D-11 14.2 + d= 0,ls=0.0,diis 1 -76.4660413621 -8.55D+01 2.13D-04 5.52D-04 9.0 + d= 0,ls=0.0,diis 2 -76.4660632123 -2.19D-05 8.76D-05 2.38D-04 9.7 + d= 0,ls=0.0,diis 3 -76.4660648700 -1.66D-06 4.59D-05 2.22D-04 10.5 + d= 0,ls=0.0,diis 4 -76.4660831635 -1.83D-05 3.16D-06 7.75D-07 11.3 + d= 0,ls=0.0,diis 5 -76.4660832337 -7.02D-08 3.49D-07 1.06D-08 12.1 + d= 0,ls=0.0,diis 6 -76.4660832347 -1.03D-09 1.38D-08 9.63D-12 12.6 - Total DFT energy = -76.466098791832 - One electron energy = -122.762967456236 - Coulomb energy = 46.545931562873 - Exchange-Corr. energy = -9.312139397672 - Nuclear repulsion energy = 9.063076499202 + Total DFT energy = -76.466083234744 + One electron energy = -122.715623573819 + Coulomb energy = 46.522775086465 + Exchange-Corr. energy = -9.309455874776 + Nuclear repulsion energy = 9.036221127386 - Numeric. integr. density = 10.000002303227 + Numeric. integr. density = 10.000002457006 - Total iterative time = 4.7s + Total iterative time = 4.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878176D+01 - MO Center= -7.2D-10, 8.3D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878214D+01 + MO Center= -4.3D-10, -1.4D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974032 1 O s + 1 0.973964 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312667D-01 - MO Center= -1.4D-09, -8.3D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.299922D-01 + MO Center= -8.2D-10, 4.9D-16, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482520 1 O s 4 0.280667 1 O s + 2 0.482989 1 O s 4 0.282226 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837618D-01 - MO Center= 5.8D-10, 2.4D-16, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.831361D-01 + MO Center= 3.4D-10, -3.9D-17, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325124 1 O px 6 0.301021 1 O px - 48 0.226270 2 H s 71 -0.226270 3 H s + 9 0.325417 1 O px 6 0.300717 1 O px + 48 0.225249 2 H s 71 -0.225249 3 H s - Vector 4 Occ=2.000000D+00 E=-3.468874D-01 - MO Center= -5.3D-10, 1.7D-15, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.463817D-01 + MO Center= -3.1D-10, -6.4D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359428 1 O pz 4 0.345287 1 O s - 8 0.320068 1 O pz 14 0.206027 1 O pz - 2 0.200249 1 O s 48 -0.175441 2 H s - 71 -0.175441 3 H s + 11 0.359603 1 O pz 4 0.344100 1 O s + 8 0.320055 1 O pz 14 0.206803 1 O pz + 2 0.199619 1 O s 48 -0.175150 2 H s + 71 -0.175150 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695750D-01 - MO Center= -7.4D-10, -1.3D-15, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.693241D-01 + MO Center= -4.4D-10, 2.2D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428225 1 O py 7 0.365056 1 O py - 13 0.324365 1 O py + 10 0.428288 1 O py 7 0.365089 1 O py + 13 0.324788 1 O py - Vector 6 Occ=0.000000D+00 E=-3.236298D-02 - MO Center= 7.4D-09, 1.2D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.268044D-02 + MO Center= 4.4D-09, 3.0D-15, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480124 1 O s 50 -0.462787 2 H s - 73 -0.462787 3 H s 4 0.365734 1 O s - 49 -0.353307 2 H s 72 -0.353307 3 H s - 14 -0.191564 1 O pz 2 0.150957 1 O s + 5 0.474686 1 O s 50 -0.460282 2 H s + 73 -0.460282 3 H s 4 0.364473 1 O s + 49 -0.352734 2 H s 72 -0.352734 3 H s + 14 -0.191694 1 O pz 2 0.151681 1 O s - Vector 7 Occ=0.000000D+00 E= 1.514069D-02 - MO Center= -1.9D-08, -7.2D-16, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.495628D-02 + MO Center= -1.1D-08, 2.0D-17, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.630802 2 H s 73 -2.630802 3 H s - 49 0.801671 2 H s 72 -0.801671 3 H s - 15 -0.643594 1 O px 12 -0.340665 1 O px - 48 0.158257 2 H s 71 -0.158257 3 H s + 50 2.612716 2 H s 73 -2.612716 3 H s + 49 0.795707 2 H s 72 -0.795707 3 H s + 15 -0.641016 1 O px 12 -0.339606 1 O px + 48 0.157658 2 H s 71 -0.157658 3 H s - Vector 8 Occ=0.000000D+00 E= 6.599644D-02 - MO Center= 7.3D-08, 1.5D-14, -6.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.574366D-02 + MO Center= 4.3D-08, -4.9D-15, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389618 1 O s 49 -2.124291 2 H s - 72 -2.124291 3 H s 4 1.366859 1 O s - 17 -1.133052 1 O pz 50 -1.022083 2 H s - 73 -1.022083 3 H s 57 0.685695 2 H px - 80 -0.685695 3 H px 59 -0.542298 2 H pz + 5 5.370085 1 O s 49 -2.110737 2 H s + 72 -2.110737 3 H s 4 1.359686 1 O s + 17 -1.122883 1 O pz 50 -1.023913 2 H s + 73 -1.023913 3 H s 57 0.688523 2 H px + 80 -0.688523 3 H px 59 -0.541246 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.419660D-02 - MO Center= 2.5D-10, -2.9D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.422570D-02 + MO Center= 1.5D-10, -2.2D-15, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494165 1 O py 58 -0.309488 2 H py - 81 -0.309488 3 H py + 16 1.491757 1 O py 58 -0.307444 2 H py + 81 -0.307444 3 H py - Vector 10 Occ=0.000000D+00 E= 9.887918D-02 - MO Center= -7.5D-08, 1.1D-14, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.868144D-02 + MO Center= -5.4D-08, 1.7D-16, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.459955 1 O pz 49 0.566566 2 H s - 72 0.566566 3 H s 50 -0.362107 2 H s - 73 -0.362107 3 H s 59 -0.310990 2 H pz - 82 -0.310990 3 H pz 57 0.283824 2 H px - 80 -0.283824 3 H px 5 0.280668 1 O s + 17 1.467255 1 O pz 49 0.594714 2 H s + 72 0.594714 3 H s 50 -0.354001 2 H s + 73 -0.354001 3 H s 59 -0.301349 2 H pz + 82 -0.301349 3 H pz 57 0.275734 2 H px + 80 -0.275734 3 H px 4 0.251059 1 O s - Vector 11 Occ=0.000000D+00 E= 1.008679D-01 - MO Center= 1.3D-08, -1.3D-15, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.002086D-01 + MO Center= 1.7D-08, -1.8D-15, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.904315 2 H s 73 -2.904315 3 H s - 49 2.124092 2 H s 72 -2.124092 3 H s - 15 -1.563045 1 O px 57 -0.924398 2 H px - 80 -0.924398 3 H px 59 0.910930 2 H pz - 82 -0.910930 3 H pz 12 -0.546853 1 O px + 50 2.887615 2 H s 73 -2.887615 3 H s + 49 2.085433 2 H s 72 -2.085433 3 H s + 15 -1.546318 1 O px 57 -0.917097 2 H px + 80 -0.917097 3 H px 59 0.903016 2 H pz + 82 -0.903016 3 H pz 12 -0.538022 1 O px - Vector 12 Occ=0.000000D+00 E= 1.477864D-01 - MO Center= 3.1D-08, -1.3D-15, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.477023D-01 + MO Center= 1.8D-08, -5.9D-16, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206695 1 O px 49 -2.833280 2 H s - 72 2.833280 3 H s 50 -2.151450 2 H s - 73 2.151450 3 H s 12 1.389536 1 O px - 48 -0.940296 2 H s 71 0.940296 3 H s - 31 0.579441 1 O d 1 + 15 3.211003 1 O px 49 -2.844879 2 H s + 72 2.844879 3 H s 50 -2.154571 2 H s + 73 2.154571 3 H s 12 1.384824 1 O px + 48 -0.935707 2 H s 71 0.935707 3 H s + 31 0.577224 1 O d 1 - Vector 13 Occ=0.000000D+00 E= 1.680185D-01 - MO Center= 3.4D-08, 4.1D-15, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.677130D-01 + MO Center= 2.0D-08, -2.5D-15, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437957 1 O s 49 -1.646968 2 H s - 72 -1.646968 3 H s 59 -0.987618 2 H pz - 82 -0.987618 3 H pz 57 -0.612110 2 H px - 80 0.612109 3 H px 17 0.458303 1 O pz - 4 0.442465 1 O s 30 -0.424079 1 O d 0 + 5 3.468321 1 O s 49 -1.655475 2 H s + 72 -1.655475 3 H s 59 -0.988225 2 H pz + 82 -0.988225 3 H pz 57 -0.601719 2 H px + 80 0.601719 3 H px 17 0.454876 1 O pz + 4 0.444475 1 O s 30 -0.422397 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910803D-01 - MO Center= 4.6D-09, 3.7D-15, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.908806D-01 + MO Center= 2.7D-09, -1.1D-17, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.582413 2 H py 81 -1.582413 3 H py - 28 -0.471850 1 O d -2 55 0.230573 2 H py - 78 -0.230573 3 H py 65 -0.185199 2 H d -2 - 88 -0.185199 3 H d -2 66 0.167072 2 H d -1 - 89 -0.167072 3 H d -1 + 58 1.575598 2 H py 81 -1.575598 3 H py + 28 -0.470898 1 O d -2 55 0.228424 2 H py + 78 -0.228424 3 H py 65 -0.184356 2 H d -2 + 88 -0.184356 3 H d -2 66 0.166365 2 H d -1 + 89 -0.166365 3 H d -1 - Vector 15 Occ=0.000000D+00 E= 2.138583D-01 - MO Center= -5.7D-09, 4.8D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138537D-01 + MO Center= -3.3D-09, -6.6D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984222 1 O py 58 -1.722301 2 H py - 81 -1.722301 3 H py 13 1.489018 1 O py - 29 -0.395497 1 O d -1 55 -0.271948 2 H py - 78 -0.271948 3 H py 65 0.247019 2 H d -2 - 88 -0.247019 3 H d -2 + 16 1.983094 1 O py 58 -1.719757 2 H py + 81 -1.719757 3 H py 13 1.479191 1 O py + 29 -0.393702 1 O d -1 55 -0.268968 2 H py + 78 -0.268968 3 H py 65 0.246688 2 H d -2 + 88 -0.246688 3 H d -2 - Vector 16 Occ=0.000000D+00 E= 2.157236D-01 - MO Center= -4.4D-08, -5.0D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.156112D-01 + MO Center= -2.6D-08, 7.1D-14, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579341 1 O s 49 -3.853214 2 H s - 72 -3.853213 3 H s 17 -2.513395 1 O pz - 14 -2.002364 1 O pz 4 1.473755 1 O s - 48 -1.078403 2 H s 71 -1.078403 3 H s - 59 0.634357 2 H pz 82 0.634357 3 H pz + 5 7.583261 1 O s 49 -3.855146 2 H s + 72 -3.855145 3 H s 17 -2.513751 1 O pz + 14 -1.994179 1 O pz 4 1.469430 1 O s + 48 -1.068222 2 H s 71 -1.068221 3 H s + 59 0.631100 2 H pz 82 0.631100 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.080064D-01 - MO Center= -5.3D-07, 3.3D-16, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.077501D-01 + MO Center= -3.4D-07, 1.4D-15, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.032143 2 H px 80 4.032149 3 H px - 15 -3.420535 1 O px 49 -3.163264 2 H s - 72 3.163276 3 H s 59 1.762700 2 H pz - 82 -1.762695 3 H pz 12 -1.197859 1 O px - 50 0.835381 2 H s 73 -0.835379 3 H s + 57 3.987596 2 H px 80 3.987600 3 H px + 15 -3.419630 1 O px 49 -3.060455 2 H s + 72 3.060463 3 H s 59 1.760175 2 H pz + 82 -1.760172 3 H pz 12 -1.198502 1 O px + 50 0.835142 2 H s 73 -0.835141 3 H s - Vector 18 Occ=0.000000D+00 E= 3.128011D-01 - MO Center= 7.7D-07, 2.8D-15, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.121412D-01 + MO Center= 4.7D-07, -1.8D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.720598 1 O s 49 -4.884132 2 H s - 72 -4.884123 3 H s 4 4.138379 1 O s - 57 2.086531 2 H px 80 -2.086521 3 H px - 59 -1.791203 2 H pz 82 -1.791207 3 H pz - 50 -0.752225 2 H s 73 -0.752227 3 H s + 5 8.670227 1 O s 49 -4.849687 2 H s + 72 -4.849682 3 H s 4 4.128243 1 O s + 57 2.087233 2 H px 80 -2.087226 3 H px + 59 -1.785236 2 H pz 82 -1.785239 3 H pz + 50 -0.750973 2 H s 73 -0.750975 3 H s - Vector 19 Occ=0.000000D+00 E= 3.248360D-01 - MO Center= -2.5D-07, 8.9D-16, -9.1D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.240693D-01 + MO Center= -1.5D-07, -1.5D-17, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.814254 2 H s 72 -7.814254 3 H s - 57 -3.002306 2 H px 80 -3.002306 3 H px - 59 2.158798 2 H pz 82 -2.158799 3 H pz - 50 2.016166 2 H s 73 -2.016166 3 H s - 15 -1.959437 1 O px 12 -1.658032 1 O px + 49 7.737068 2 H s 72 -7.737068 3 H s + 57 -2.995707 2 H px 80 -2.995707 3 H px + 59 2.143751 2 H pz 82 -2.143751 3 H pz + 50 2.005772 2 H s 73 -2.005772 3 H s + 15 -1.943175 1 O px 12 -1.649512 1 O px - Vector 20 Occ=0.000000D+00 E= 4.552595D-01 - MO Center= 7.8D-08, 4.8D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.553791D-01 + MO Center= 4.5D-08, -3.9D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.671830 2 H s 72 -9.671831 3 H s - 12 -3.628336 1 O px 15 -3.031250 1 O px - 57 -2.461779 2 H px 80 -2.461779 3 H px - 31 -1.960947 1 O d 1 48 1.921582 2 H s - 71 -1.921582 3 H s 50 1.500328 2 H s + 49 9.618988 2 H s 72 -9.618989 3 H s + 12 -3.613936 1 O px 15 -3.037920 1 O px + 57 -2.452982 2 H px 80 -2.452982 3 H px + 31 -1.953276 1 O d 1 48 1.901980 2 H s + 71 -1.901980 3 H s 50 1.497828 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950396D-01 - MO Center= -3.9D-08, 7.3D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.944955D-01 + MO Center= -2.2D-08, -2.7D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945711 1 O s 49 -4.428360 2 H s - 72 -4.428358 3 H s 4 1.573218 1 O s - 32 1.195124 1 O d 2 59 -1.121140 2 H pz - 82 -1.121140 3 H pz 17 -0.929982 1 O pz - 30 -0.898841 1 O d 0 14 0.868123 1 O pz + 5 6.995230 1 O s 49 -4.460651 2 H s + 72 -4.460650 3 H s 4 1.574263 1 O s + 32 1.186815 1 O d 2 59 -1.128876 2 H pz + 82 -1.128876 3 H pz 17 -0.936584 1 O pz + 30 -0.897166 1 O d 0 14 0.865872 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450707D-01 - MO Center= -2.6D-08, 3.9D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.451787D-01 + MO Center= -1.5D-08, 2.4D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.134079 1 O s 49 -1.987806 2 H s - 72 -1.987806 3 H s 14 -1.955370 1 O pz - 17 -1.890990 1 O pz 30 1.609752 1 O d 0 - 59 1.012017 2 H pz 82 1.012017 3 H pz - 4 0.987434 1 O s 57 0.610763 2 H px + 5 3.139134 1 O s 49 -1.992376 2 H s + 72 -1.992376 3 H s 14 -1.951359 1 O pz + 17 -1.890137 1 O pz 30 1.607841 1 O d 0 + 59 1.008637 2 H pz 82 1.008637 3 H pz + 4 0.997262 1 O s 57 0.614244 2 H px center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10008966 + x = 0.00000000 y = 0.00000000 z = 0.10059264 moments of inertia (a.u.) ------------------ - 2.277338230992 0.000000000000 0.000000005718 - 0.000000000000 6.502667890795 0.000000000000 - 0.000000005718 0.000000000000 4.225329659804 + 2.281000936723 0.000000000000 0.000000003368 + 0.000000000000 6.541958071871 0.000000000000 + 0.000000003368 0.000000000000 4.260957135149 Multipole analysis of the density --------------------------------- @@ -1119,18 +1119,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 -0.711200 -0.359283 -0.359283 0.007366 + 1 0 0 1 -0.710460 -0.361028 -0.361028 0.011597 - 2 2 0 0 -3.365546 -3.779035 -3.779035 4.192523 + 2 2 0 0 -3.355875 -3.791874 -3.791874 4.227874 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 -5.847459 -2.923729 -2.923729 0.000000 + 2 0 2 0 -5.852722 -2.926361 -2.926361 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.850089 -3.442813 -3.442813 2.035537 + 2 0 0 2 -4.856445 -3.447632 -3.447632 2.038819 Line search: - step= 1.00 grad=-1.4D-04 hess= 7.2D-05 energy= -76.466099 mode=accept - new step= 1.00 predicted energy= -76.466099 + step= 1.00 grad=-2.1D-04 hess= 1.6D-04 energy= -76.466083 mode=downhill + new step= 0.68 predicted energy= -76.466099 -------- Step 1 @@ -1144,9 +1144,9 @@ TDDFT h2o BP86/aug-cc-pVTZ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11976387 - 2 H 1.0000 0.76616781 0.00000000 -0.47710658 - 3 H 1.0000 -0.76616781 0.00000000 -0.47710658 + 1 O 8.0000 0.00000000 0.00000000 0.11981191 + 2 H 1.0000 0.76619470 0.00000000 -0.47713060 + 3 H 1.0000 -0.76619470 0.00000000 -0.47713060 Atomic Mass ----------- @@ -1155,75 +1155,13 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0630764992 + Effective nuclear repulsion energy (a.u.) 9.0624764652 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000096 0.0000000000 0.0073657593 - - - NWChem DFT Module - ----------------- - - - TDDFT h2o BP86/aug-cc-pVTZ - - - - The DFT is already converged - - Total DFT energy = -76.466098791832 - - - - NWChem DFT Gradient Module - -------------------------- - - - TDDFT h2o BP86/aug-cc-pVTZ - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.226321 0.000000 0.000000 -0.000016 - 2 H 1.447847 0.000000 -0.901601 -0.000019 0.000000 0.000008 - 3 H -1.447847 0.000000 -0.901601 0.000019 0.000000 0.000008 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 2.35 | - ---------------------------------------- - | WALL | 0.00 | 2.36 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.46609879 -7.3D-05 0.00002 0.00002 0.00611 0.01293 19.3 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.97122 -0.00002 - 2 Stretch 1 3 0.97122 -0.00002 - 3 Bend 2 1 3 104.16042 -0.00001 + -0.0000000039 0.0000000000 0.0080012488 NWChem DFT Module @@ -1301,12 +1239,12 @@ TDDFT h2o BP86/aug-cc-pVTZ TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 17.1 - Time prior to 1st pass: 17.1 + Time after variat. SCF: 12.7 + Time prior to 1st pass: 12.7 - Grid_pts file = ./h2o_raman_3.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 36822 + Max. records in memory = 7 Max. recs in file = 7245 Memory utilization after 1st SCF pass: @@ -1315,237 +1253,239 @@ TDDFT h2o BP86/aug-cc-pVTZ convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660987926 -8.55D+01 4.97D-07 3.38D-09 17.9 - Resetting Diis - d= 0,ls=0.0,diis 2 -76.4660987928 -1.42D-10 2.23D-07 1.50D-09 18.7 - d= 0,ls=0.0,diis 3 -76.4660987928 -9.69D-12 3.42D-07 1.42D-09 19.5 + d= 0,ls=0.0,diis 1 -76.4660947356 -8.55D+01 6.70D-05 5.39D-05 13.6 + d= 0,ls=0.0,diis 2 -76.4660966580 -1.92D-06 2.79D-05 2.54D-05 14.5 + d= 0,ls=0.0,diis 3 -76.4660970350 -3.77D-07 1.43D-05 2.14D-05 15.1 + d= 0,ls=0.0,diis 4 -76.4660988032 -1.77D-06 9.98D-07 7.87D-08 16.0 + d= 0,ls=0.0,diis 5 -76.4660987885 1.47D-08 1.10D-07 1.04D-09 16.9 + d= 0,ls=0.0,diis 6 -76.4660987886 -1.01D-10 3.68D-09 6.60D-13 17.5 - Total DFT energy = -76.466098792765 - One electron energy = -122.762719771343 - Coulomb energy = 46.545867257238 - Exchange-Corr. energy = -9.312131908986 - Nuclear repulsion energy = 9.062885630326 + Total DFT energy = -76.466098788589 + One electron energy = -122.761897427067 + Coulomb energy = 46.545401800047 + Exchange-Corr. energy = -9.312079626795 + Nuclear repulsion energy = 9.062476465226 - Numeric. integr. density = 10.000002304573 + Numeric. integr. density = 10.000002306187 - Total iterative time = 2.4s + Total iterative time = 4.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878174D+01 - MO Center= 7.7D-11, -6.7D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878177D+01 + MO Center= -2.9D-10, -3.4D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974032 1 O s + 1 0.974031 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312502D-01 - MO Center= 1.6D-10, -5.8D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.312436D-01 + MO Center= -5.6D-10, -1.6D-15, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482522 1 O s 4 0.280678 1 O s + 2 0.482527 1 O s 4 0.280698 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837550D-01 - MO Center= -7.1D-11, 1.4D-17, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.837315D-01 + MO Center= 2.3D-10, -1.1D-15, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325122 1 O px 6 0.301016 1 O px - 48 0.226266 2 H s 71 -0.226266 3 H s + 9 0.325136 1 O px 6 0.301017 1 O px + 48 0.226241 2 H s 71 -0.226241 3 H s - Vector 4 Occ=2.000000D+00 E=-3.468744D-01 - MO Center= 6.6D-11, 7.3D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.468925D-01 + MO Center= -2.1D-10, -5.7D-15, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359428 1 O pz 4 0.345279 1 O s - 8 0.320066 1 O pz 14 0.206036 1 O pz - 2 0.200243 1 O s 48 -0.175439 2 H s - 71 -0.175439 3 H s + 11 0.359422 1 O pz 4 0.345274 1 O s + 8 0.320061 1 O pz 14 0.206029 1 O pz + 2 0.200251 1 O s 48 -0.175442 2 H s + 71 -0.175442 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695661D-01 - MO Center= 8.3D-11, -7.0D-16, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695710D-01 + MO Center= -3.0D-10, 6.1D-14, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428223 1 O py 7 0.365054 1 O py - 13 0.324370 1 O py + 10 0.428227 1 O py 7 0.365057 1 O py + 13 0.324375 1 O py - Vector 6 Occ=0.000000D+00 E=-3.236416D-02 - MO Center= -5.9D-10, -3.9D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237131D-02 + MO Center= 3.0D-09, -1.1D-12, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480113 1 O s 50 -0.462777 2 H s - 73 -0.462777 3 H s 4 0.365731 1 O s - 49 -0.353311 2 H s 72 -0.353311 3 H s - 14 -0.191564 1 O pz 2 0.150961 1 O s + 5 0.479938 1 O s 50 -0.462720 2 H s + 73 -0.462720 3 H s 4 0.365679 1 O s + 49 -0.353263 2 H s 72 -0.353263 3 H s + 14 -0.191584 1 O pz 2 0.150968 1 O s - Vector 7 Occ=0.000000D+00 E= 1.513969D-02 - MO Center= 1.8D-09, -2.2D-16, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.513718D-02 + MO Center= -7.8D-09, -7.9D-16, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.630669 2 H s 73 -2.630669 3 H s - 49 0.801628 2 H s 72 -0.801628 3 H s - 15 -0.643588 1 O px 12 -0.340662 1 O px - 48 0.158253 2 H s 71 -0.158253 3 H s + 50 2.630530 2 H s 73 -2.630530 3 H s + 49 0.801558 2 H s 72 -0.801558 3 H s + 15 -0.643514 1 O px 12 -0.340624 1 O px + 48 0.158241 2 H s 71 -0.158241 3 H s - Vector 8 Occ=0.000000D+00 E= 6.599567D-02 - MO Center= -6.9D-09, -1.5D-14, -6.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.598967D-02 + MO Center= 2.9D-08, -1.0D-10, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389548 1 O s 49 -2.124225 2 H s - 72 -2.124225 3 H s 4 1.366830 1 O s - 17 -1.132979 1 O pz 50 -1.022099 2 H s - 73 -1.022099 3 H s 57 0.685737 2 H px - 80 -0.685737 3 H px 59 -0.542282 2 H pz + 5 5.389022 1 O s 49 -2.123919 2 H s + 72 -2.123919 3 H s 4 1.366631 1 O s + 17 -1.132851 1 O pz 50 -1.022110 2 H s + 73 -1.022110 3 H s 57 0.685660 2 H px + 80 -0.685660 3 H px 59 -0.542355 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.419776D-02 - MO Center= 3.1D-12, 2.8D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.419808D-02 + MO Center= 1.0D-10, 1.7D-10, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494164 1 O py 58 -0.309487 2 H py - 81 -0.309487 3 H py + 16 1.494050 1 O py 58 -0.309390 2 H py + 81 -0.309390 3 H py - Vector 10 Occ=0.000000D+00 E= 9.887813D-02 - MO Center= 7.9D-09, -1.0D-14, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.887753D-02 + MO Center= -3.0D-08, -4.7D-11, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.460024 1 O pz 49 0.566796 2 H s - 72 0.566796 3 H s 50 -0.362038 2 H s - 73 -0.362038 3 H s 59 -0.310921 2 H pz - 82 -0.310921 3 H pz 57 0.283763 2 H px - 80 -0.283763 3 H px 5 0.280135 1 O s + 17 1.460070 1 O pz 49 0.567132 2 H s + 72 0.567132 3 H s 50 -0.361964 2 H s + 73 -0.361964 3 H s 59 -0.310776 2 H pz + 82 -0.310776 3 H pz 57 0.283672 2 H px + 80 -0.283672 3 H px 5 0.279488 1 O s - Vector 11 Occ=0.000000D+00 E= 1.008648D-01 - MO Center= -1.8D-09, 4.1D-17, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.008517D-01 + MO Center= 5.3D-09, -1.6D-14, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.904199 2 H s 73 -2.904199 3 H s - 49 2.123858 2 H s 72 -2.123858 3 H s - 15 -1.562994 1 O px 57 -0.924347 2 H px - 80 -0.924347 3 H px 59 0.910882 2 H pz - 82 -0.910882 3 H pz 12 -0.546822 1 O px + 50 2.903892 2 H s 73 -2.903892 3 H s + 49 2.123153 2 H s 72 -2.123153 3 H s + 15 -1.562342 1 O px 57 -0.924290 2 H px + 80 -0.924290 3 H px 59 0.910770 2 H pz + 82 -0.910770 3 H pz 12 -0.546506 1 O px - Vector 12 Occ=0.000000D+00 E= 1.477868D-01 - MO Center= -3.0D-09, -5.5D-15, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.477820D-01 + MO Center= 1.2D-08, 6.2D-14, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206716 1 O px 49 -2.833353 2 H s - 72 2.833353 3 H s 50 -2.151414 2 H s - 73 2.151414 3 H s 12 1.389522 1 O px - 48 -0.940280 2 H s 71 0.940280 3 H s - 31 0.579437 1 O d 1 + 15 3.206850 1 O px 49 -2.833647 2 H s + 72 2.833647 3 H s 50 -2.151834 2 H s + 73 2.151834 3 H s 12 1.389336 1 O px + 48 -0.940113 2 H s 71 0.940113 3 H s + 31 0.579342 1 O d 1 - Vector 13 Occ=0.000000D+00 E= 1.680161D-01 - MO Center= -3.3D-09, -4.5D-15, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.680154D-01 + MO Center= 1.4D-08, -9.4D-13, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.438370 1 O s 49 -1.647110 2 H s - 72 -1.647110 3 H s 59 -0.987622 2 H pz - 82 -0.987622 3 H pz 57 -0.612004 2 H px - 80 0.612004 3 H px 17 0.458256 1 O pz - 4 0.442528 1 O s 30 -0.424060 1 O d 0 + 5 3.437251 1 O s 49 -1.646560 2 H s + 72 -1.646561 3 H s 59 -0.987649 2 H pz + 82 -0.987649 3 H pz 57 -0.612086 2 H px + 80 0.612086 3 H px 17 0.458450 1 O pz + 4 0.442183 1 O s 30 -0.424103 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910787D-01 - MO Center= -4.1D-10, 1.0D-14, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.910792D-01 + MO Center= 1.9D-09, 6.9D-15, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.582356 2 H py 81 -1.582356 3 H py - 28 -0.471853 1 O d -2 55 0.230560 2 H py - 78 -0.230560 3 H py 65 -0.185194 2 H d -2 - 88 -0.185194 3 H d -2 66 0.167066 2 H d -1 - 89 -0.167066 3 H d -1 + 58 1.582323 2 H py 81 -1.582323 3 H py + 28 -0.471786 1 O d -2 55 0.230512 2 H py + 78 -0.230512 3 H py 65 -0.185180 2 H d -2 + 88 -0.185180 3 H d -2 66 0.167062 2 H d -1 + 89 -0.167062 3 H d -1 - Vector 15 Occ=0.000000D+00 E= 2.138603D-01 - MO Center= 4.9D-10, -1.9D-13, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138497D-01 + MO Center= -2.3D-09, -8.1D-10, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984227 1 O py 58 -1.722300 2 H py - 81 -1.722300 3 H py 13 1.488966 1 O py - 29 -0.395482 1 O d -1 55 -0.271928 2 H py - 78 -0.271928 3 H py 65 0.247022 2 H d -2 - 88 -0.247022 3 H d -2 + 16 1.984100 1 O py 58 -1.722151 2 H py + 81 -1.722151 3 H py 13 1.488733 1 O py + 29 -0.395478 1 O d -1 55 -0.271877 2 H py + 78 -0.271877 3 H py 65 0.246982 2 H d -2 + 88 -0.246982 3 H d -2 - Vector 16 Occ=0.000000D+00 E= 2.157249D-01 - MO Center= 4.2D-09, 1.9D-13, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.157152D-01 + MO Center= -1.8D-08, 7.9D-10, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579303 1 O s 49 -3.853204 2 H s - 72 -3.853204 3 H s 17 -2.513402 1 O pz - 14 -2.002321 1 O pz 4 1.473733 1 O s - 48 -1.078322 2 H s 71 -1.078323 3 H s - 59 0.634382 2 H pz 82 0.634382 3 H pz + 5 7.579816 1 O s 49 -3.853388 2 H s + 72 -3.853387 3 H s 17 -2.513338 1 O pz + 14 -2.002142 1 O pz 4 1.473602 1 O s + 48 -1.078257 2 H s 71 -1.078256 3 H s + 59 0.634004 2 H pz 82 0.634004 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.080044D-01 - MO Center= 5.2D-08, -4.5D-15, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.080028D-01 + MO Center= -2.2D-07, -3.2D-14, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.031694 2 H px 80 4.031694 3 H px - 15 -3.420593 1 O px 49 -3.162161 2 H s - 72 3.162160 3 H s 59 1.762703 2 H pz - 82 -1.762703 3 H pz 12 -1.197895 1 O px - 50 0.835428 2 H s 73 -0.835429 3 H s + 57 4.032125 2 H px 80 4.032127 3 H px + 15 -3.420015 1 O px 49 -3.163629 2 H s + 72 3.163634 3 H s 59 1.762388 2 H pz + 82 -1.762386 3 H pz 12 -1.197607 1 O px + 50 0.834956 2 H s 73 -0.834956 3 H s - Vector 18 Occ=0.000000D+00 E= 3.127975D-01 - MO Center= -7.4D-08, -3.8D-15, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.127859D-01 + MO Center= 3.1D-07, -6.6D-13, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.720256 1 O s 49 -4.883899 2 H s - 72 -4.883900 3 H s 4 4.138353 1 O s - 57 2.086558 2 H px 80 -2.086559 3 H px - 59 -1.791136 2 H pz 82 -1.791135 3 H pz - 50 -0.752216 2 H s 73 -0.752216 3 H s + 5 8.719573 1 O s 49 -4.883405 2 H s + 72 -4.883401 3 H s 4 4.137977 1 O s + 57 2.086399 2 H px 80 -2.086395 3 H px + 59 -1.791239 2 H pz 82 -1.791240 3 H pz + 50 -0.752206 2 H s 73 -0.752207 3 H s - Vector 19 Occ=0.000000D+00 E= 3.248326D-01 - MO Center= 2.3D-08, 9.7D-16, -9.1D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.248154D-01 + MO Center= -9.9D-08, -8.9D-15, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.813758 2 H s 72 -7.813758 3 H s - 57 -3.002346 2 H px 80 -3.002346 3 H px - 59 2.158629 2 H pz 82 -2.158629 3 H pz - 50 2.016066 2 H s 73 -2.016066 3 H s - 15 -1.959288 1 O px 12 -1.657970 1 O px + 49 7.812150 2 H s 72 -7.812150 3 H s + 57 -3.001442 2 H px 80 -3.001442 3 H px + 59 2.158936 2 H pz 82 -2.158937 3 H pz + 50 2.016100 2 H s 73 -2.016100 3 H s + 15 -1.959468 1 O px 12 -1.657962 1 O px - Vector 20 Occ=0.000000D+00 E= 4.552617D-01 - MO Center= -7.5D-09, 1.7D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.552601D-01 + MO Center= 3.1D-08, -3.2D-14, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.671230 2 H s 72 -9.671230 3 H s - 12 -3.628302 1 O px 15 -3.031319 1 O px - 57 -2.461628 2 H px 80 -2.461628 3 H px - 31 -1.960930 1 O d 1 48 1.921494 2 H s - 71 -1.921494 3 H s 50 1.500288 2 H s + 49 9.671971 2 H s 72 -9.671971 3 H s + 12 -3.627642 1 O px 15 -3.031274 1 O px + 57 -2.462086 2 H px 80 -2.462086 3 H px + 31 -1.960554 1 O d 1 48 1.920849 2 H s + 71 -1.920849 3 H s 50 1.500396 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950346D-01 - MO Center= 3.8D-09, -1.2D-14, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.950389D-01 + MO Center= -1.6D-08, -1.1D-11, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.946283 1 O s 49 -4.428717 2 H s - 72 -4.428717 3 H s 4 1.573325 1 O s - 32 1.195054 1 O d 2 59 -1.121212 2 H pz - 82 -1.121212 3 H pz 17 -0.930031 1 O pz - 30 -0.898814 1 O d 0 14 0.868071 1 O pz + 5 6.945443 1 O s 49 -4.428278 2 H s + 72 -4.428278 3 H s 4 1.572622 1 O s + 32 1.195002 1 O d 2 59 -1.121261 2 H pz + 82 -1.121261 3 H pz 17 -0.930047 1 O pz + 30 -0.898956 1 O d 0 14 0.868374 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450740D-01 - MO Center= 2.6D-09, -5.4D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450654D-01 + MO Center= -1.1D-08, -1.4D-11, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.133954 1 O s 49 -1.987738 2 H s - 72 -1.987738 3 H s 14 -1.955308 1 O pz - 17 -1.890959 1 O pz 30 1.609713 1 O d 0 - 59 1.012018 2 H pz 82 1.012018 3 H pz - 4 0.987461 1 O s 57 0.610762 2 H px + 5 3.135590 1 O s 49 -1.988778 2 H s + 72 -1.988778 3 H s 14 -1.955563 1 O pz + 17 -1.891164 1 O pz 30 1.609826 1 O d 0 + 59 1.011741 2 H pz 82 1.011741 3 H pz + 4 0.988117 1 O s 57 0.611012 2 H px center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10008235 + x = 0.00000000 y = 0.00000000 z = 0.10016521 moments of inertia (a.u.) ------------------ - 2.277284977706 0.000000000000 -0.000000000591 - 0.000000000000 6.502950539300 0.000000000000 - -0.000000000591 0.000000000000 4.225665561594 + 2.277888159786 0.000000000000 0.000000002297 + 0.000000000000 6.503514452891 0.000000000000 + 0.000000002297 0.000000000000 4.225626293105 Multipole analysis of the density --------------------------------- @@ -1556,62 +1496,14 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 -0.711156 -0.359230 -0.359230 0.007304 + 1 0 0 1 -0.711234 -0.359618 -0.359618 0.008001 - 2 2 0 0 -3.365517 -3.779187 -3.779187 4.192856 + 2 2 0 0 -3.365608 -3.779213 -3.779213 4.192817 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 -5.847568 -2.923784 -2.923784 0.000000 + 2 0 2 0 -5.847566 -2.923783 -2.923783 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.850230 -3.442860 -3.442860 2.035489 - - Line search: - step= 1.00 grad=-2.0D-09 hess= 1.1D-09 energy= -76.466099 mode=accept - new step= 1.00 predicted energy= -76.466099 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11975922 - 2 H 1.0000 0.76619826 0.00000000 -0.47710426 - 3 H 1.0000 -0.76619826 0.00000000 -0.47710426 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.0628856303 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000010 0.0000000000 0.0073042165 - - - NWChem DFT Module - ----------------- - - - TDDFT h2o BP86/aug-cc-pVTZ - - - - The DFT is already converged - - Total DFT energy = -76.466098792765 + 2 0 0 2 -4.850107 -3.443068 -3.443068 2.036029 @@ -1632,21 +1524,456 @@ TDDFT h2o BP86/aug-cc-pVTZ atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.226312 0.000000 0.000000 -0.000001 - 2 H 1.447905 0.000000 -0.901596 0.000001 0.000000 0.000001 - 3 H -1.447905 0.000000 -0.901596 -0.000001 0.000000 0.000001 + 1 O 0.000000 0.000000 0.226412 0.000000 0.000000 0.000060 + 2 H 1.447898 0.000000 -0.901646 0.000025 0.000000 -0.000030 + 3 H -1.447898 0.000000 -0.901646 -0.000025 0.000000 -0.000030 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 2.36 | + | CPU | 0.00 | 2.60 | ---------------------------------------- - | WALL | 0.00 | 2.36 | + | WALL | 0.00 | 2.61 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -9.3D-10 0.00000 0.00000 0.00003 0.00006 25.1 +@ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 28.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.97128 0.00004 + 2 Stretch 1 3 0.97128 0.00004 + 3 Bend 2 1 3 104.15567 -0.00001 + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 10.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 20.8 + Time prior to 1st pass: 20.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13017841 + Stack Space remaining (MW): 13.11 13106626 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660987911 -8.55D+01 1.32D-06 1.75D-08 21.3 + d= 0,ls=0.0,diis 2 -76.4660987926 -1.51D-09 3.18D-07 2.73D-09 22.2 + + + Total DFT energy = -76.466098792590 + One electron energy = -122.762684266314 + Coulomb energy = 46.545862158007 + Exchange-Corr. energy = -9.312132265746 + Nuclear repulsion energy = 9.062855581463 + + Numeric. integr. density = 10.000002304603 + + Total iterative time = 1.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878175D+01 + MO Center= -1.0D-10, 5.2D-18, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974032 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.312504D-01 + MO Center= -2.2D-10, 2.2D-15, -8.4D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482522 1 O s 4 0.280680 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.837516D-01 + MO Center= 9.6D-11, 2.9D-16, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325124 1 O px 6 0.301016 1 O px + 48 0.226262 2 H s 71 -0.226262 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.468786D-01 + MO Center= -8.7D-11, 1.1D-15, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359427 1 O pz 4 0.345280 1 O s + 8 0.320066 1 O pz 14 0.206034 1 O pz + 2 0.200245 1 O s 48 -0.175440 2 H s + 71 -0.175440 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.695671D-01 + MO Center= -1.1D-10, -3.3D-15, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428223 1 O py 7 0.365055 1 O py + 13 0.324371 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.236468D-02 + MO Center= 7.0D-10, -3.6D-14, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.480099 1 O s 50 -0.462773 2 H s + 73 -0.462773 3 H s 4 0.365725 1 O s + 49 -0.353307 2 H s 72 -0.353307 3 H s + 14 -0.191567 1 O pz 2 0.150961 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.513959D-02 + MO Center= -2.8D-09, 5.7D-15, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.630672 2 H s 73 -2.630672 3 H s + 49 0.801623 2 H s 72 -0.801623 3 H s + 15 -0.643579 1 O px 12 -0.340656 1 O px + 48 0.158251 2 H s 71 -0.158251 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.599518D-02 + MO Center= 1.0D-08, -7.3D-13, -6.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.389489 1 O s 49 -2.124195 2 H s + 72 -2.124195 3 H s 4 1.366806 1 O s + 17 -1.132979 1 O pz 50 -1.022097 2 H s + 73 -1.022097 3 H s 57 0.685721 2 H px + 80 -0.685721 3 H px 59 -0.542294 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.419781D-02 + MO Center= 2.3D-12, 7.5D-13, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.494151 1 O py 58 -0.309476 2 H py + 81 -0.309476 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.887826D-02 + MO Center= -1.1D-08, 6.6D-13, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.460017 1 O pz 49 0.566798 2 H s + 72 0.566798 3 H s 50 -0.362042 2 H s + 73 -0.362042 3 H s 59 -0.310915 2 H pz + 82 -0.310915 3 H pz 57 0.283761 2 H px + 80 -0.283761 3 H px 5 0.280149 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.008637D-01 + MO Center= 2.2D-09, -4.6D-16, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.904173 2 H s 73 -2.904173 3 H s + 49 2.123801 2 H s 72 -2.123801 3 H s + 15 -1.562911 1 O px 57 -0.924350 2 H px + 80 -0.924350 3 H px 59 0.910874 2 H pz + 82 -0.910874 3 H pz 12 -0.546783 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477860D-01 + MO Center= 5.1D-09, 1.7D-14, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.206731 1 O px 49 -2.833380 2 H s + 72 2.833380 3 H s 50 -2.151478 2 H s + 73 2.151478 3 H s 12 1.389496 1 O px + 48 -0.940257 2 H s 71 0.940257 3 H s + 31 0.579424 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680165D-01 + MO Center= 4.8D-09, -3.5D-14, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.438152 1 O s 49 -1.647014 2 H s + 72 -1.647014 3 H s 59 -0.987626 2 H pz + 82 -0.987626 3 H pz 57 -0.612032 2 H px + 80 0.612032 3 H px 17 0.458287 1 O pz + 4 0.442469 1 O s 30 -0.424069 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.910792D-01 + MO Center= 6.3D-10, 4.2D-15, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.582360 2 H py 81 -1.582360 3 H py + 28 -0.471843 1 O d -2 55 0.230555 2 H py + 78 -0.230555 3 H py 65 -0.185192 2 H d -2 + 88 -0.185192 3 H d -2 66 0.167067 2 H d -1 + 89 -0.167067 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.138588D-01 + MO Center= -7.5D-10, -2.8D-12, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.984206 1 O py 58 -1.722279 2 H py + 81 -1.722279 3 H py 13 1.488941 1 O py + 29 -0.395484 1 O d -1 55 -0.271924 2 H py + 78 -0.271924 3 H py 65 0.247016 2 H d -2 + 88 -0.247016 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.157235D-01 + MO Center= -6.7D-09, 2.5D-12, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.579372 1 O s 49 -3.853227 2 H s + 72 -3.853227 3 H s 17 -2.513391 1 O pz + 14 -2.002301 1 O pz 4 1.473712 1 O s + 48 -1.078325 2 H s 71 -1.078325 3 H s + 59 0.634325 2 H pz 82 0.634326 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.080045D-01 + MO Center= -7.9D-08, 4.2D-15, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.031830 2 H px 80 4.031831 3 H px + 15 -3.420498 1 O px 49 -3.162555 2 H s + 72 3.162556 3 H s 59 1.762655 2 H pz + 82 -1.762654 3 H pz 12 -1.197847 1 O px + 50 0.835350 2 H s 73 -0.835350 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.127968D-01 + MO Center= 1.1D-07, 2.5D-15, -8.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.720222 1 O s 49 -4.883872 2 H s + 72 -4.883871 3 H s 4 4.138308 1 O s + 57 2.086532 2 H px 80 -2.086531 3 H px + 59 -1.791161 2 H pz 82 -1.791161 3 H pz + 50 -0.752216 2 H s 73 -0.752217 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.248310D-01 + MO Center= -3.6D-08, -1.8D-15, -9.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.813608 2 H s 72 -7.813608 3 H s + 57 -3.002205 2 H px 80 -3.002205 3 H px + 59 2.158704 2 H pz 82 -2.158704 3 H pz + 50 2.016088 2 H s 73 -2.016088 3 H s + 15 -1.959345 1 O px 12 -1.657984 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552613D-01 + MO Center= 1.1D-08, 5.2D-15, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.671425 2 H s 72 -9.671425 3 H s + 12 -3.628209 1 O px 15 -3.031297 1 O px + 57 -2.461718 2 H px 80 -2.461718 3 H px + 31 -1.960879 1 O d 1 48 1.921414 2 H s + 71 -1.921414 3 H s 50 1.500308 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950364D-01 + MO Center= -5.6D-09, -7.2D-14, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.946074 1 O s 49 -4.428599 2 H s + 72 -4.428599 3 H s 4 1.573213 1 O s + 32 1.195059 1 O d 2 59 -1.121207 2 H pz + 82 -1.121207 3 H pz 17 -0.930028 1 O pz + 30 -0.898837 1 O d 0 14 0.868119 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450725D-01 + MO Center= -4.2D-09, 4.0D-14, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.134191 1 O s 49 -1.987888 2 H s + 72 -1.987889 3 H s 14 -1.955349 1 O pz + 17 -1.890991 1 O pz 30 1.609738 1 O d 0 + 59 1.011979 2 H pz 82 1.011979 3 H pz + 4 0.987542 1 O s 57 0.610797 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.277381949965 0.000000000000 0.000000000830 + 0.000000000000 6.502988861392 0.000000000000 + 0.000000000830 0.000000000000 4.225606911426 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711178 -0.359297 -0.359297 0.007416 + + 2 2 0 0 -3.365545 -3.779172 -3.779172 4.192798 + 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 -5.847559 -2.923779 -2.923779 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850198 -3.442887 -3.442887 2.035576 + + Line search: + step= 1.00 grad=-7.7D-09 hess= 3.7D-09 energy= -76.466099 mode=accept + new step= 1.00 predicted energy= -76.466099 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.11976769 + 2 H 1.0000 0.76619295 0.00000000 -0.47710849 + 3 H 1.0000 -0.76619295 0.00000000 -0.47710849 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0628555815 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000014 0.0000000000 0.0074162831 + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + + The DFT is already converged + + Total DFT energy = -76.466098792590 + + + + NWChem DFT Gradient Module + -------------------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.226328 0.000000 0.000000 0.000006 + 2 H 1.447895 0.000000 -0.901604 0.000002 0.000000 -0.000003 + 3 H -1.447895 0.000000 -0.901604 -0.000002 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 2.96 | + ---------------------------------------- + | WALL | 0.00 | 2.98 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 34.2 ok ok ok ok @@ -1660,7 +1987,7 @@ TDDFT h2o BP86/aug-cc-pVTZ ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97124 0.00000 2 Stretch 1 3 0.97124 0.00000 - 3 Bend 2 1 3 104.16328 0.00000 + 3 Bend 2 1 3 104.16171 0.00000 ---------------------- @@ -1670,7 +1997,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -9.3D-10 0.00000 0.00000 0.00003 0.00006 25.1 +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 34.2 ok ok ok ok @@ -1684,7 +2011,7 @@ TDDFT h2o BP86/aug-cc-pVTZ ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97124 0.00000 2 Stretch 1 3 0.97124 0.00000 - 3 Bend 2 1 3 104.16328 0.00000 + 3 Bend 2 1 3 104.16171 0.00000 @@ -1695,9 +2022,9 @@ TDDFT h2o BP86/aug-cc-pVTZ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11975922 - 2 H 1.0000 0.76619826 0.00000000 -0.47710426 - 3 H 1.0000 -0.76619826 0.00000000 -0.47710426 + 1 O 8.0000 0.00000000 0.00000000 0.11976769 + 2 H 1.0000 0.76619295 0.00000000 -0.47710849 + 3 H 1.0000 -0.76619295 0.00000000 -0.47710849 Atomic Mass ----------- @@ -1706,13 +2033,13 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0628856303 + Effective nuclear repulsion energy (a.u.) 9.0628555815 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000010 0.0000000000 0.0073042165 + -0.0000000014 0.0000000000 0.0074162831 Final and change from initial internal coordinates @@ -1729,7 +2056,7 @@ TDDFT h2o BP86/aug-cc-pVTZ ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97124 0.00592 2 Stretch 1 3 0.97124 0.00592 - 3 Bend 2 1 3 104.16328 0.42313 + 3 Bend 2 1 3 104.16171 0.42157 ============================================================================== internuclear distances @@ -1757,7 +2084,7 @@ TDDFT h2o BP86/aug-cc-pVTZ - Task times cpu: 22.3s wall: 24.0s + Task times cpu: 25.8s wall: 33.0s NWChem Input Module @@ -1854,12 +2181,12 @@ TDDFT h2o BP86/aug-cc-pVTZ TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 22.4 - Time prior to 1st pass: 22.4 + Time after variat. SCF: 25.8 + Time prior to 1st pass: 25.8 - Grid_pts file = ./h2o_raman_3.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 36822 + Max. records in memory = 12 Max. recs in file = 7245 Memory utilization after 1st SCF pass: @@ -1868,19 +2195,18 @@ TDDFT h2o BP86/aug-cc-pVTZ convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660924935 -8.55D+01 7.36D-07 5.43D-09 23.5 - Resetting Diis - d= 0,ls=0.0,diis 2 -76.4660924920 1.42D-09 4.46D-07 2.24D-08 24.5 - d= 0,ls=0.0,diis 3 -76.4660924939 -1.87D-09 1.24D-08 1.53D-12 25.5 + d= 0,ls=0.0,diis 1 -76.4660924934 -8.55D+01 5.93D-07 3.41D-09 26.6 + d= 0,ls=0.0,diis 2 -76.4660924926 8.27D-10 3.47D-07 1.33D-08 27.7 + d= 0,ls=0.0,diis 3 -76.4660924937 -1.10D-09 1.59D-08 1.21D-11 29.0 - Total DFT energy = -76.466092493907 - One electron energy = -122.762628297391 - Coulomb energy = 46.545763763673 - Exchange-Corr. energy = -9.312113590515 - Nuclear repulsion energy = 9.062885630326 + Total DFT energy = -76.466092493711 + One electron energy = -122.762568931589 + Coulomb energy = 46.545731009595 + Exchange-Corr. energy = -9.312110153179 + Nuclear repulsion energy = 9.062855581463 - Numeric. integr. density = 10.000000000486 + Numeric. integr. density = 10.000000000532 Total iterative time = 3.1s @@ -1890,215 +2216,215 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878177D+01 - MO Center= 7.7D-11, 2.4D-13, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.0D-10, 2.2D-13, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974032 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312569D-01 - MO Center= 3.2D-10, 6.1D-11, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.312562D-01 + MO Center= -4.9D-11, 5.6D-11, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482525 1 O s 4 0.280682 1 O s + 2 0.482524 1 O s 4 0.280683 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837599D-01 - MO Center= -1.9D-10, -2.3D-11, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.837557D-01 + MO Center= -3.2D-11, -2.5D-11, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325126 1 O px 6 0.301017 1 O px - 48 0.226261 2 H s 71 -0.226261 3 H s + 9 0.325127 1 O px 6 0.301018 1 O px + 48 0.226259 2 H s 71 -0.226259 3 H s - Vector 4 Occ=2.000000D+00 E=-3.468809D-01 - MO Center= -1.3D-10, -3.6D-10, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.468834D-01 + MO Center= -2.8D-10, -3.7D-10, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359431 1 O pz 4 0.345273 1 O s - 8 0.320069 1 O pz 14 0.206035 1 O pz - 2 0.200242 1 O s 48 -0.175437 2 H s - 71 -0.175437 3 H s + 11 0.359429 1 O pz 4 0.345274 1 O s + 8 0.320068 1 O pz 14 0.206033 1 O pz + 2 0.200244 1 O s 48 -0.175438 2 H s + 71 -0.175438 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695738D-01 - MO Center= -1.2D-11, -9.0D-11, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695736D-01 + MO Center= -2.0D-10, -8.1D-11, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428225 1 O py 7 0.365057 1 O py - 13 0.324367 1 O py + 13 0.324368 1 O py - Vector 6 Occ=0.000000D+00 E=-3.237057D-02 - MO Center= 3.1D-09, 2.2D-09, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237113D-02 + MO Center= 4.7D-09, 2.2D-09, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.481412 1 O s 50 -0.462954 2 H s - 73 -0.462954 3 H s 4 0.366233 1 O s - 49 -0.353916 2 H s 72 -0.353916 3 H s - 14 -0.191733 1 O pz 2 0.150946 1 O s + 5 0.481394 1 O s 50 -0.462949 2 H s + 73 -0.462949 3 H s 4 0.366227 1 O s + 49 -0.353909 2 H s 72 -0.353909 3 H s + 14 -0.191736 1 O pz 2 0.150945 1 O s - Vector 7 Occ=0.000000D+00 E= 1.509573D-02 - MO Center= -2.4D-09, 2.5D-10, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.509566D-02 + MO Center= -7.0D-09, 2.4D-10, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.633137 2 H s 73 -2.633137 3 H s - 49 0.805018 2 H s 72 -0.805018 3 H s - 15 -0.645816 1 O px 12 -0.342013 1 O px - 48 0.158956 2 H s 71 -0.158956 3 H s + 50 2.633144 2 H s 73 -2.633144 3 H s + 49 0.805015 2 H s 72 -0.805015 3 H s + 15 -0.645808 1 O px 12 -0.342008 1 O px + 48 0.158955 2 H s 71 -0.158955 3 H s - Vector 8 Occ=0.000000D+00 E= 6.596746D-02 - MO Center= -4.7D-09, 2.8D-09, -6.7D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.596699D-02 + MO Center= 1.3D-08, 2.7D-09, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.391466 1 O s 49 -2.125089 2 H s - 72 -2.125089 3 H s 4 1.367731 1 O s - 17 -1.132815 1 O pz 50 -1.022267 2 H s - 73 -1.022267 3 H s 57 0.686033 2 H px - 80 -0.686033 3 H px 59 -0.542572 2 H pz + 5 5.391413 1 O s 49 -2.125060 2 H s + 72 -2.125060 3 H s 4 1.367710 1 O s + 17 -1.132810 1 O pz 50 -1.022267 2 H s + 73 -1.022267 3 H s 57 0.686017 2 H px + 80 -0.686017 3 H px 59 -0.542587 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.419678D-02 + Vector 9 Occ=0.000000D+00 E= 9.419700D-02 MO Center= 1.8D-09, -5.7D-09, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494156 1 O py 58 -0.309481 2 H py - 81 -0.309481 3 H py + 16 1.494142 1 O py 58 -0.309468 2 H py + 81 -0.309468 3 H py - Vector 10 Occ=0.000000D+00 E= 9.887405D-02 - MO Center= 4.8D-08, 7.3D-09, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.887440D-02 + MO Center= 2.8D-08, 7.3D-09, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.460229 1 O pz 49 0.566951 2 H s - 72 0.566951 3 H s 50 -0.361788 2 H s - 73 -0.361788 3 H s 59 -0.310847 2 H pz - 82 -0.310847 3 H pz 57 0.283649 2 H px - 80 -0.283648 3 H px 5 0.279418 1 O s + 17 1.460227 1 O pz 49 0.566970 2 H s + 72 0.566970 3 H s 50 -0.361787 2 H s + 73 -0.361787 3 H s 59 -0.310837 2 H pz + 82 -0.310837 3 H pz 57 0.283645 2 H px + 80 -0.283645 3 H px 5 0.279397 1 O s - Vector 11 Occ=0.000000D+00 E= 1.008130D-01 - MO Center= -3.6D-08, 1.9D-10, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.008120D-01 + MO Center= -3.1D-08, 1.9D-10, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.904898 2 H s 73 -2.904898 3 H s - 49 2.127627 2 H s 72 -2.127627 3 H s - 15 -1.565885 1 O px 57 -0.924715 2 H px - 80 -0.924715 3 H px 59 0.911520 2 H pz - 82 -0.911520 3 H pz 12 -0.548624 1 O px + 50 2.904870 2 H s 73 -2.904870 3 H s + 49 2.127572 2 H s 72 -2.127572 3 H s + 15 -1.565803 1 O px 57 -0.924719 2 H px + 80 -0.924719 3 H px 59 0.911515 2 H pz + 82 -0.911515 3 H pz 12 -0.548585 1 O px - Vector 12 Occ=0.000000D+00 E= 1.477608D-01 - MO Center= -8.5D-09, 1.7D-09, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.477602D-01 + MO Center= -1.1D-09, 1.7D-09, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206121 1 O px 49 -2.833310 2 H s - 72 2.833310 3 H s 50 -2.149038 2 H s - 73 2.149038 3 H s 12 1.389820 1 O px - 48 -0.940463 2 H s 71 0.940463 3 H s - 31 0.579450 1 O d 1 + 15 3.206137 1 O px 49 -2.833342 2 H s + 72 2.833342 3 H s 50 -2.149102 2 H s + 73 2.149102 3 H s 12 1.389795 1 O px + 48 -0.940442 2 H s 71 0.940442 3 H s + 31 0.579437 1 O d 1 - Vector 13 Occ=0.000000D+00 E= 1.680144D-01 - MO Center= -7.1D-10, -1.6D-09, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.680148D-01 + MO Center= 7.6D-09, -1.6D-09, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.438869 1 O s 49 -1.647453 2 H s - 72 -1.647453 3 H s 59 -0.987610 2 H pz - 82 -0.987610 3 H pz 57 -0.611951 2 H px - 80 0.611951 3 H px 17 0.458096 1 O pz - 4 0.442742 1 O s 30 -0.424040 1 O d 0 + 5 3.438628 1 O s 49 -1.647344 2 H s + 72 -1.647344 3 H s 59 -0.987614 2 H pz + 82 -0.987614 3 H pz 57 -0.611981 2 H px + 80 0.611981 3 H px 17 0.458137 1 O pz + 4 0.442679 1 O s 30 -0.424050 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910784D-01 - MO Center= -9.6D-10, -1.8D-09, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.910788D-01 + MO Center= 1.1D-10, -1.8D-09, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.582354 2 H py 81 -1.582354 3 H py - 28 -0.471851 1 O d -2 55 0.230560 2 H py - 78 -0.230560 3 H py 65 -0.185193 2 H d -2 - 88 -0.185193 3 H d -2 66 0.167066 2 H d -1 + 58 1.582359 2 H py 81 -1.582359 3 H py + 28 -0.471841 1 O d -2 55 0.230555 2 H py + 78 -0.230555 3 H py 65 -0.185192 2 H d -2 + 88 -0.185192 3 H d -2 66 0.167066 2 H d -1 89 -0.167066 3 H d -1 - Vector 15 Occ=0.000000D+00 E= 2.138598D-01 - MO Center= -7.5D-10, -5.7D-09, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138581D-01 + MO Center= -2.1D-09, -5.7D-09, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984231 1 O py 58 -1.722299 2 H py - 81 -1.722299 3 H py 13 1.488959 1 O py - 29 -0.395480 1 O d -1 55 -0.271927 2 H py - 78 -0.271927 3 H py 65 0.247021 2 H d -2 - 88 -0.247021 3 H d -2 + 16 1.984210 1 O py 58 -1.722278 2 H py + 81 -1.722278 3 H py 13 1.488935 1 O py + 29 -0.395482 1 O d -1 55 -0.271923 2 H py + 78 -0.271923 3 H py 65 0.247015 2 H d -2 + 88 -0.247015 3 H d -2 - Vector 16 Occ=0.000000D+00 E= 2.157194D-01 - MO Center= 1.2D-09, 9.8D-10, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.157182D-01 + MO Center= -9.4D-09, 1.0D-09, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579658 1 O s 49 -3.853537 2 H s - 72 -3.853538 3 H s 17 -2.513466 1 O pz - 14 -2.002396 1 O pz 4 1.474140 1 O s - 48 -1.078347 2 H s 71 -1.078347 3 H s - 59 0.634309 2 H pz 82 0.634309 3 H pz + 5 7.579737 1 O s 49 -3.853565 2 H s + 72 -3.853565 3 H s 17 -2.513453 1 O pz + 14 -2.002379 1 O pz 4 1.474124 1 O s + 48 -1.078351 2 H s 71 -1.078351 3 H s + 59 0.634250 2 H pz 82 0.634250 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.080007D-01 - MO Center= 5.0D-08, -7.0D-11, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.080008D-01 + MO Center= -8.0D-08, -6.9D-11, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.030061 2 H px 80 4.030061 3 H px - 15 -3.421482 1 O px 49 -3.157861 2 H s - 72 3.157860 3 H s 59 1.763824 2 H pz - 82 -1.763824 3 H pz 12 -1.198928 1 O px - 50 0.836155 2 H s 73 -0.836155 3 H s + 57 4.030204 2 H px 80 4.030205 3 H px + 15 -3.421382 1 O px 49 -3.158274 2 H s + 72 3.158276 3 H s 59 1.763771 2 H pz + 82 -1.763771 3 H pz 12 -1.198876 1 O px + 50 0.836072 2 H s 73 -0.836072 3 H s - Vector 18 Occ=0.000000D+00 E= 3.127826D-01 - MO Center= -5.6D-08, 2.9D-10, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.127818D-01 + MO Center= 1.3D-07, 2.9D-10, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.719582 1 O s 49 -4.883706 2 H s - 72 -4.883707 3 H s 4 4.138509 1 O s - 57 2.086538 2 H px 80 -2.086539 3 H px - 59 -1.791168 2 H pz 82 -1.791167 3 H pz + 5 8.719547 1 O s 49 -4.883678 2 H s + 72 -4.883677 3 H s 4 4.138463 1 O s + 57 2.086512 2 H px 80 -2.086510 3 H px + 59 -1.791194 2 H pz 82 -1.791194 3 H pz 50 -0.752091 2 H s 73 -0.752091 3 H s - Vector 19 Occ=0.000000D+00 E= 3.248085D-01 - MO Center= 5.6D-09, 5.8D-10, -9.0D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.248071D-01 + MO Center= -5.4D-08, 5.8D-10, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.816187 2 H s 72 -7.816187 3 H s - 57 -3.004658 2 H px 80 -3.004658 3 H px - 59 2.157762 2 H pz 82 -2.157762 3 H pz - 50 2.014886 2 H s 73 -2.014886 3 H s - 15 -1.957294 1 O px 12 -1.657836 1 O px + 49 7.816029 2 H s 72 -7.816029 3 H s + 57 -3.004510 2 H px 80 -3.004510 3 H px + 59 2.157839 2 H pz 82 -2.157839 3 H pz + 50 2.014907 2 H s 73 -2.014907 3 H s + 15 -1.957354 1 O px 12 -1.657851 1 O px - Vector 20 Occ=0.000000D+00 E= 4.552486D-01 - MO Center= -5.8D-09, 7.3D-10, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.552484D-01 + MO Center= 1.3D-08, 7.3D-10, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.670430 2 H s 72 -9.670430 3 H s - 12 -3.628216 1 O px 15 -3.030728 1 O px - 57 -2.461443 2 H px 80 -2.461443 3 H px - 31 -1.960984 1 O d 1 48 1.921501 2 H s - 71 -1.921501 3 H s 50 1.499617 2 H s + 49 9.670633 2 H s 72 -9.670633 3 H s + 12 -3.628126 1 O px 15 -3.030710 1 O px + 57 -2.461533 2 H px 80 -2.461533 3 H px + 31 -1.960931 1 O d 1 48 1.921420 2 H s + 71 -1.921420 3 H s 50 1.499638 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950322D-01 - MO Center= 3.6D-09, 4.1D-11, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.950339D-01 + MO Center= -5.9D-09, 3.8D-11, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.946115 1 O s 49 -4.428666 2 H s - 72 -4.428666 3 H s 4 1.573375 1 O s - 32 1.195065 1 O d 2 59 -1.121167 2 H pz - 82 -1.121167 3 H pz 17 -0.930034 1 O pz - 30 -0.898790 1 O d 0 14 0.868009 1 O pz + 5 6.945897 1 O s 49 -4.428543 2 H s + 72 -4.428543 3 H s 4 1.573254 1 O s + 32 1.195068 1 O d 2 59 -1.121165 2 H pz + 82 -1.121165 3 H pz 17 -0.930025 1 O pz + 30 -0.898818 1 O d 0 14 0.868065 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450725D-01 - MO Center= 4.3D-09, 6.5D-10, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450711D-01 + MO Center= -2.1D-09, 6.5D-10, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.133779 1 O s 49 -1.987641 2 H s - 72 -1.987641 3 H s 14 -1.955309 1 O pz - 17 -1.890942 1 O pz 30 1.609732 1 O d 0 - 59 1.012045 2 H pz 82 1.012045 3 H pz - 4 0.987401 1 O s 57 0.610752 2 H px + 5 3.134059 1 O s 49 -1.987817 2 H s + 72 -1.987817 3 H s 14 -1.955360 1 O pz + 17 -1.890979 1 O pz 30 1.609753 1 O d 0 + 59 1.012002 2 H pz 82 1.012002 3 H pz + 4 0.987503 1 O s 57 0.610790 2 H px center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10008235 + x = 0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277284977706 0.000000000000 -0.000000000591 - 0.000000000000 6.502950539300 0.000000000000 - -0.000000000591 0.000000000000 4.225665561594 + 2.277381949965 0.000000000000 0.000000000830 + 0.000000000000 6.502988861392 0.000000000000 + 0.000000000830 0.000000000000 4.225606911426 Multipole analysis of the density --------------------------------- @@ -2109,30 +2435,28 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 -0.711183 -0.359243 -0.359243 0.007304 + 1 0 0 1 -0.711192 -0.359304 -0.359304 0.007416 - 2 2 0 0 -3.365435 -3.779146 -3.779146 4.192856 + 2 2 0 0 -3.365482 -3.779140 -3.779140 4.192798 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 -5.847493 -2.923747 -2.923747 0.000000 + 2 0 2 0 -5.847499 -2.923750 -2.923750 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.850155 -3.442822 -3.442822 2.035489 + 2 0 0 2 -4.850140 -3.442858 -3.442858 2.035576 - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole HESSIAN: the one electron contributions are done in 0.1s - HESSIAN: 2-el 1st deriv. term done in 2.9s + HESSIAN: 2-el 1st deriv. term done in 3.9s - HESSIAN: 2-el 2nd deriv. term done in 11.5s + HESSIAN: 2-el 2nd deriv. term done in 15.5s - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.fd_ddipole - HESSIAN: the two electron contributions are done in 22.3s + HESSIAN: the two electron contributions are done in 31.0s NWChem CPHF Module ------------------ @@ -2148,7 +2472,7 @@ TDDFT h2o BP86/aug-cc-pVTZ max iterations = 50 max subspace = 90 - SCF residual: 3.282373458050021E-006 + SCF residual: 1.424635967525494E-006 Iterative solution of linear equations @@ -2157,35 +2481,35 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 57.9 + Start time 79.4 iter nsub residual time ---- ------ -------- --------- - 1 9 1.46D-01 63.4 - 2 18 7.06D-02 68.9 - 3 27 1.62D-03 74.4 - 4 36 7.05D-05 79.9 + 1 9 1.46D-01 86.6 + 2 18 7.06D-02 94.4 + 3 27 1.62D-03 102.4 + 4 36 7.05D-05 110.3 HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.fd_ddipole ----------------------- Performance information ----------------------- - Timer overhead = 2.00D-07 seconds/call + Timer overhead = 3.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -hess: tot 1 1 1 54. 54. 54. 55. 55. 55. 55. 0.0 0.0 0.0 -hess: int 1 1 1 6.50E-2 6.72E-2 7.00E-2 7.37E-2 7.37E-2 7.37E-2 7.37E-2 0.0 0.0 0.0 -hess: nuc 1 1 1 0.0 0.0 0.0 9.54E-7 1.01E-6 1.19E-6 1.19E-6 0.0 0.0 0.0 -hess: int 1 1 1 22. 22. 22. 22. 22. 22. 22. 0.0 0.0 0.0 -hess: cph 1 1 1 28. 28. 29. 29. 29. 29. 29. 0.0 0.0 0.0 +hess: tot 1 1 1 53. 57. 59. 76. 76. 76. 76. 0.0 0.0 0.0 +hess: int 1 1 1 5.70E-2 6.67E-2 7.30E-2 7.88E-2 7.88E-2 7.89E-2 7.89E-2 0.0 0.0 0.0 +hess: nuc 1 1 1 0.0 0.0 0.0 9.54E-7 1.73E-6 2.15E-6 2.15E-6 0.0 0.0 0.0 +hess: int 1 1 1 19. 24. 27. 31. 31. 31. 31. 0.0 0.0 0.0 +hess: cph 1 1 1 29. 30. 31. 41. 41. 41. 41. 0.0 0.0 0.0 The average no. of pstat calls per process was 5.00D+00 - with a timing overhead of 1.00D-06s + with a timing overhead of 1.50D-06s HESSIAN: the Hessian is done @@ -2203,9 +2527,9 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 1.4470533D-10 0.0000000D+00 2.2631210D-01 1.5994910D+01 - H 2 1.4479048D+00 0.0000000D+00 -9.0159631D-01 1.0078250D+00 - H 3 -1.4479048D+00 0.0000000D+00 -9.0159631D-01 1.0078250D+00 + O 1 -1.9804391D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01 + H 2 1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 + H 3 -1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -2218,15 +2542,15 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 3.93655D+01 - 2 1.75197D-06-6.32941D-02 - 3 1.91900D-06 2.45188D-06 2.63942D+01 - 4 -7.85242D+01 5.37228D-08 4.65827D+01 3.42546D+02 - 5 6.35889D-08-6.14132D-07 1.99010D-07 3.93991D-07-1.19727D-02 - 6 6.11698D+01 8.03657D-08-5.26963D+01-2.14640D+02 7.66771D-09 1.99872D+02 - 7 -7.85242D+01-1.95107D-08-4.65827D+01-2.97228D+01-1.43584D-07-2.90551D+01 3.42546D+02 - 8 1.95595D-07-4.44011D-07 3.94711D-07 3.86453D-07 6.40769D-04-2.57735D-07-4.31092D-07-1.19726D-02 - 9 -6.11698D+01 1.22481D-07-5.26963D+01 2.90569D+01-8.35614D-08 1.00495D+01 2.14640D+02-5.99457D-08 1.99872D+02 + 1 3.93638D+01 + 2 1.75061D-06-6.29578D-02 + 3 1.97812D-06 2.45049D-06 2.63943D+01 + 4 -7.85208D+01 5.11574D-08 4.65814D+01 3.42534D+02 + 5 6.57097D-08-6.71233D-04 2.00149D-07 3.87999D-07-1.04376D-02 + 6 6.11684D+01 8.48166D-08-5.26966D+01-2.14634D+02-2.98543D-09 1.99873D+02 + 7 -7.85208D+01-1.89584D-08-4.65814D+01-2.97248D+01-1.42822D-07-2.90549D+01 3.42534D+02 + 8 1.99875D-07-6.70996D-04 3.95664D-07 3.75723D-07 1.77511D-03-2.51595D-07-4.37406D-07-1.04377D-02 + 9 -6.11684D+01 1.20706D-07-5.26966D+01 2.90567D+01-7.86112D-08 1.00493D+01 2.14634D+02-5.78446D-08 1.99873D+02 @@ -2237,31 +2561,31 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. 1 2 3 4 5 6 - Frequency -40.90 -38.26 -37.06 -19.22 -18.26 -17.30 + Frequency -40.79 -38.26 -37.04 -18.33 -17.96 -15.12 - 1 -0.00004 0.00440 -0.24072 -0.00290 0.00000 0.00000 - 2 0.25004 -0.00007 -0.00004 0.00000 0.00000 0.00000 - 3 -0.00007 -0.23560 -0.00429 -0.00103 0.00000 0.00000 - 4 -0.00002 0.00458 -0.14455 -0.43462 0.00006 0.00000 - 5 0.00001 0.00000 0.00000 0.00011 0.70440 -0.70431 - 6 -0.00005 -0.23533 0.11913 -0.55524 0.00008 -0.00001 - 7 -0.00002 0.00451 -0.14456 -0.43462 0.00006 0.00000 - 8 0.00001 0.00001 0.00001 -0.00010 -0.70431 -0.70440 - 9 -0.00009 -0.23570 -0.12770 0.55318 -0.00008 0.00000 + 1 -0.00004 0.00440 -0.24074 -0.00117 0.00000 0.00000 + 2 0.25000 -0.00008 -0.00004 0.00000 0.00000 0.00437 + 3 -0.00007 -0.23560 -0.00430 -0.00100 0.00000 0.00000 + 4 -0.00002 0.00457 -0.14766 -0.43358 0.00017 0.00000 + 5 0.01231 0.00000 0.00000 0.00029 0.70435 -0.70426 + 6 -0.00005 -0.23534 0.11515 -0.55607 0.00022 0.00000 + 7 -0.00002 0.00450 -0.14766 -0.43358 0.00017 0.00000 + 8 0.01230 0.00000 0.00000 -0.00028 -0.70437 -0.70424 + 9 -0.00009 -0.23570 -0.12374 0.55407 -0.00022 0.00000 7 8 9 - Frequency 1592.70 3680.54 3784.73 + Frequency 1592.72 3680.50 3784.67 1 0.00000 0.00000 -0.06742 2 0.00000 0.00000 0.00000 3 -0.06809 0.04855 0.00000 - 4 0.40884 0.57356 0.53508 + 4 0.40884 0.57355 0.53507 5 0.00000 0.00000 0.00000 6 0.54054 -0.38529 -0.41682 - 7 -0.40884 -0.57356 0.53508 + 7 -0.40884 -0.57356 0.53507 8 0.00000 0.00000 0.00000 - 9 0.54054 -0.38529 0.41682 + 9 0.54054 -0.38529 0.41683 @@ -2269,15 +2593,15 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -40.896 || 0.000 -0.757 0.000 - 2 -38.261 || 0.000 0.000 0.000 - 3 -37.059 || -0.291 0.000 0.000 - 4 -19.215 || -1.308 0.000 0.000 - 5 -18.257 || 0.000 0.000 0.000 - 6 -17.304 || 0.000 -2.133 0.000 - 7 1592.697 || 0.000 0.000 1.260 - 8 3680.540 || 0.000 0.000 0.199 - 9 3784.727 || 1.071 0.000 0.000 + 1 -40.793 || 0.000 -0.720 0.000 + 2 -38.262 || 0.000 0.000 0.000 + 3 -37.037 || -0.282 0.000 0.000 + 4 -18.326 || -1.310 0.000 0.000 + 5 -17.964 || -0.001 0.000 0.000 + 6 -15.115 || 0.000 2.146 0.000 + 7 1592.720 || 0.000 0.000 1.260 + 8 3680.501 || 0.000 0.000 0.199 + 9 3784.675 || 1.071 0.000 0.000 ---------------------------------------------------------------------------- @@ -2288,15 +2612,15 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -40.896 || 0.024854 0.573 24.229 5.325 - 2 -38.261 || 0.000000 0.000 0.000 0.000 - 3 -37.059 || 0.003677 0.085 3.584 0.788 - 4 -19.215 || 0.074103 1.710 72.239 15.876 - 5 -18.257 || 0.000000 0.000 0.000 0.000 - 6 -17.304 || 0.197232 4.550 192.272 42.255 - 7 1592.697 || 0.068764 1.586 67.034 14.732 - 8 3680.540 || 0.001711 0.039 1.668 0.367 - 9 3784.727 || 0.049749 1.148 48.498 10.658 + 1 -40.793 || 0.022462 0.518 21.897 4.812 + 2 -38.262 || 0.000000 0.000 0.000 0.000 + 3 -37.037 || 0.003444 0.079 3.358 0.738 + 4 -18.326 || 0.074337 1.715 72.467 15.926 + 5 -17.964 || 0.000000 0.000 0.000 0.000 + 6 -15.115 || 0.199621 4.605 194.600 42.768 + 7 1592.720 || 0.068761 1.586 67.032 14.732 + 8 3680.501 || 0.001711 0.039 1.668 0.367 + 9 3784.675 || 0.049744 1.148 48.493 10.657 ---------------------------------------------------------------------------- @@ -2306,34 +2630,34 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.2519D-32 + Projected Nuclear Hessian trans-rot subspace norm:4.2370D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 12.94956227 +The Zero-Point Energy (Kcal/mol) = 12.94946962 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10008235 + x = 0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277284977706 0.000000000000 -0.000000000591 - 0.000000000000 6.502950539300 0.000000000000 - -0.000000000591 0.000000000000 4.225665561594 + 2.277381949965 0.000000000000 0.000000000830 + 0.000000000000 6.502988861392 0.000000000000 + 0.000000000830 0.000000000000 4.225606911426 Rotational Constants -------------------- - A= 26.435065 cm-1 ( 38.033311 K) - B= 14.246318 cm-1 ( 20.496816 K) - C= 9.257363 cm-1 ( 13.318983 K) + A= 26.433939 cm-1 ( 38.031692 K) + B= 14.246516 cm-1 ( 20.497100 K) + C= 9.257309 cm-1 ( 13.318905 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 12.940 kcal/mol ( 0.020620 au) + Zero-Point correction to Energy = 12.939 kcal/mol ( 0.020620 au) Thermal correction to Energy = 14.718 kcal/mol ( 0.023455 au) Thermal correction to Enthalpy = 15.310 kcal/mol ( 0.024399 au) @@ -2358,29 +2682,29 @@ The Zero-Point Energy (Kcal/mol) = 12.94956227 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 -0.23578 0.01756 0.00000 0.00000 0.00000 -0.04552 - 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 - 3 0.00000 -0.21984 0.00000 0.00000 0.00000 -0.08481 - 4 -0.23445 -0.14163 0.00000 0.00000 0.00000 0.36713 - 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 0.00170 -0.42420 0.00000 0.00000 0.00000 0.44492 - 7 -0.23445 -0.14163 0.00000 0.00000 0.00000 0.36713 - 8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 - 9 -0.00171 -0.01548 0.00000 0.00000 0.00000 -0.61454 + 1 0.00000 0.00000 0.00000 -0.23578 0.01756 -0.04552 + 2 0.25004 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 0.00000 -0.21984 -0.08481 + 4 0.00000 0.00000 0.00000 -0.23445 -0.14164 0.36714 + 5 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 0.00170 -0.42420 0.44491 + 7 0.00000 0.00000 0.00000 -0.23445 -0.14164 0.36714 + 8 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 + 9 0.00000 0.00000 0.00000 -0.00171 -0.01548 -0.61454 7 8 9 - P.Frequency 1591.48 3680.25 3783.91 + P.Frequency 1591.50 3680.21 3783.86 1 0.00000 0.00000 -0.06743 2 0.00000 0.00000 0.00000 - 3 -0.06813 0.04853 0.00000 + 3 -0.06813 0.04854 0.00000 4 0.40869 0.57366 0.53507 5 0.00000 0.00000 0.00000 - 6 0.54061 -0.38514 -0.41682 - 7 -0.40869 -0.57367 0.53507 + 6 0.54061 -0.38514 -0.41683 + 7 -0.40869 -0.57366 0.53506 8 0.00000 0.00000 0.00000 - 9 0.54061 -0.38514 0.41682 + 9 0.54061 -0.38515 0.41682 @@ -2388,15 +2712,15 @@ The Zero-Point Energy (Kcal/mol) = 12.94956227 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.004 0.000 0.000 - 2 0.000 || 0.482 0.000 0.000 - 3 0.000 || 0.000 -0.757 0.000 - 4 0.000 || 0.000 1.508 0.000 - 5 0.000 || 0.000 1.508 0.000 + 1 0.000 || 0.000 -0.757 0.000 + 2 0.000 || 0.000 1.508 0.000 + 3 0.000 || 0.000 1.508 0.000 + 4 0.000 || -0.004 0.000 0.000 + 5 0.000 || 0.482 0.000 0.000 6 0.000 || -1.250 0.000 0.000 - 7 1591.480 || 0.000 0.000 1.260 - 8 3680.251 || 0.000 0.000 0.198 - 9 3783.907 || 1.071 0.000 0.000 + 7 1591.504 || 0.000 0.000 1.260 + 8 3680.211 || 0.000 0.000 0.198 + 9 3783.859 || 1.071 0.000 0.000 ---------------------------------------------------------------------------- @@ -2407,15 +2731,15 @@ The Zero-Point Energy (Kcal/mol) = 12.94956227 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000001 0.000 0.001 0.000 - 2 0.000 || 0.010076 0.232 9.823 2.159 - 3 0.000 || 0.024856 0.573 24.231 5.325 - 4 0.000 || 0.098615 2.275 96.135 21.127 - 5 0.000 || 0.098615 2.275 96.135 21.127 - 6 0.000 || 0.067703 1.562 66.000 14.505 - 7 1591.480 || 0.068770 1.587 67.040 14.733 - 8 3680.251 || 0.001705 0.039 1.663 0.365 - 9 3783.907 || 0.049750 1.148 48.498 10.658 + 1 0.000 || 0.024856 0.573 24.231 5.325 + 2 0.000 || 0.098614 2.275 96.133 21.127 + 3 0.000 || 0.098614 2.275 96.133 21.127 + 4 0.000 || 0.000001 0.000 0.001 0.000 + 5 0.000 || 0.010076 0.232 9.823 2.159 + 6 0.000 || 0.067704 1.562 66.001 14.505 + 7 1591.504 || 0.068767 1.587 67.037 14.733 + 8 3680.211 || 0.001705 0.039 1.662 0.365 + 9 3783.859 || 0.049744 1.148 48.493 10.657 ---------------------------------------------------------------------------- @@ -2423,62 +2747,2861 @@ The Zero-Point Energy (Kcal/mol) = 12.94956227 vib:animation F FA nfreq= 1 (mode_ini,mode_end)=( 1, 3) - task_raman_doit: no rminfo found task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found (begin,last,steps)=( 7, 9, 2) ENTER raman default -Generating fname_raman3=./h2o_raman_3.raman_0007-0009 +Generating fname_raman3=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.raman_0007-0009 (ii,rminfo(ii,1))=( 7, 0.00000000) - ramanpolfile=./h2o_raman_3.ramanpol_0001-1 - ramanpolfile=./h2o_raman_3.ramanpol_0001-2 - Stepsize : 1.040754243145560E-002 + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0001-1 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0001-1 + NWChem Property Module + ---------------------- - 1591.48 REAL 0.834710 - 1591.48 IMAGINARY 0.000548 - 1591.48 TOTAL 0.835258 - Writing mini:./h2o_raman_3.raman_0007-0009_nblock + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 81.9 + Time prior to 1st pass: 81.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660846408 -8.55D+01 4.44D-05 2.68D-05 83.0 + d= 0,ls=0.0,diis 2 -76.4660876222 -2.98D-06 1.10D-05 2.15D-06 84.2 + d= 0,ls=0.0,diis 3 -76.4660873233 2.99D-07 7.03D-06 4.56D-06 85.3 + d= 0,ls=0.0,diis 4 -76.4660877958 -4.72D-07 8.61D-07 9.05D-08 86.4 + d= 0,ls=0.0,diis 5 -76.4660878031 -7.29D-09 5.29D-08 9.90D-11 87.6 + + + Total DFT energy = -76.466087803064 + One electron energy = -122.766074961697 + Coulomb energy = 46.548001608885 + Exchange-Corr. energy = -9.312284467854 + Nuclear repulsion energy = 9.064270017602 + + Numeric. integr. density = 9.999999990913 + + Total iterative time = 5.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878156D+01 + MO Center= 9.1D-11, 2.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974039 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.310549D-01 + MO Center= 1.6D-09, 4.5D-11, -8.4D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482679 1 O s 4 0.280803 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.846473D-01 + MO Center= -2.3D-09, -2.7D-11, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.324835 1 O px 6 0.300895 1 O px + 48 0.226612 2 H s 71 -0.226612 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.460614D-01 + MO Center= -4.8D-10, -3.8D-10, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359929 1 O pz 4 0.344633 1 O s + 8 0.320424 1 O pz 14 0.206797 1 O pz + 2 0.199454 1 O s 48 -0.175086 2 H s + 71 -0.175086 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.695111D-01 + MO Center= 5.6D-11, -6.6D-11, 7.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428202 1 O py 7 0.365037 1 O py + 13 0.324307 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.228939D-02 + MO Center= -1.3D-08, 2.2D-09, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.484977 1 O s 50 -0.463654 2 H s + 73 -0.463654 3 H s 4 0.367667 1 O s + 49 -0.355567 2 H s 72 -0.355567 3 H s + 14 -0.190856 1 O pz 2 0.151172 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.507486D-02 + MO Center= 4.8D-08, 2.4D-10, -7.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.627184 2 H s 73 -2.627184 3 H s + 49 0.804206 2 H s 72 -0.804206 3 H s + 15 -0.647113 1 O px 12 -0.342938 1 O px + 48 0.159152 2 H s 71 -0.159152 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.603930D-02 + MO Center= -2.3D-07, 2.7D-09, -6.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.400941 1 O s 49 -2.129439 2 H s + 72 -2.129439 3 H s 4 1.371677 1 O s + 17 -1.131922 1 O pz 50 -1.022908 2 H s + 73 -1.022908 3 H s 57 0.690995 2 H px + 80 -0.690995 3 H px 59 -0.538496 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.415274D-02 + MO Center= -1.4D-10, -5.8D-09, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.497439 1 O py 58 -0.312304 2 H py + 81 -0.312304 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.874046D-02 + MO Center= 3.0D-07, 7.4D-09, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.462375 1 O pz 49 0.568888 2 H s + 72 0.568890 3 H s 50 -0.360206 2 H s + 73 -0.360205 3 H s 59 -0.311304 2 H pz + 82 -0.311304 3 H pz 57 0.282599 2 H px + 80 -0.282598 3 H px 4 0.269562 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.009203D-01 + MO Center= -1.1D-07, 1.9D-10, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.908073 2 H s 73 -2.908073 3 H s + 49 2.133127 2 H s 72 -2.133127 3 H s + 15 -1.583525 1 O px 57 -0.922265 2 H px + 80 -0.922265 3 H px 59 0.910997 2 H pz + 82 -0.910997 3 H pz 12 -0.556747 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.478961D-01 + MO Center= -9.2D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.202914 1 O px 49 -2.827581 2 H s + 72 2.827581 3 H s 50 -2.132945 2 H s + 73 2.132945 3 H s 12 1.395089 1 O px + 48 -0.944943 2 H s 71 0.944943 3 H s + 31 0.582203 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.678337D-01 + MO Center= -1.2D-07, -1.6D-09, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.508819 1 O s 49 -1.677898 2 H s + 72 -1.677897 3 H s 59 -0.986644 2 H pz + 82 -0.986644 3 H pz 57 -0.601630 2 H px + 80 0.601631 3 H px 4 0.459663 1 O s + 17 0.446791 1 O pz 30 -0.420942 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.909144D-01 + MO Center= -1.4D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.579485 2 H py 81 -1.579485 3 H py + 28 -0.474109 1 O d -2 55 0.231332 2 H py + 78 -0.231332 3 H py 65 -0.185247 2 H d -2 + 88 -0.185247 3 H d -2 66 0.166796 2 H d -1 + 89 -0.166796 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.142990D-01 + MO Center= 1.3D-08, -5.9D-09, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.989332 1 O py 58 -1.727310 2 H py + 81 -1.727310 3 H py 13 1.492922 1 O py + 29 -0.394502 1 O d -1 55 -0.272275 2 H py + 78 -0.272275 3 H py 65 0.248557 2 H d -2 + 88 -0.248557 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.160347D-01 + MO Center= 1.3D-07, 1.3D-09, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.559447 1 O s 49 -3.846654 2 H s + 72 -3.846657 3 H s 17 -2.516796 1 O pz + 14 -2.004780 1 O pz 4 1.477259 1 O s + 48 -1.074624 2 H s 71 -1.074625 3 H s + 59 0.648922 2 H pz 82 0.648921 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079040D-01 + MO Center= 1.7D-06, -6.7D-11, -3.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.982523 2 H px 80 3.982505 3 H px + 15 -3.446830 1 O px 49 -3.027298 2 H s + 72 3.027255 3 H s 59 1.776349 2 H pz + 82 -1.776364 3 H pz 12 -1.212204 1 O px + 50 0.857211 2 H s 73 -0.857218 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.128354D-01 + MO Center= -2.7D-06, 2.8D-10, -8.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.716932 1 O s 49 -4.883121 2 H s + 72 -4.883150 3 H s 4 4.148240 1 O s + 57 2.094049 2 H px 80 -2.094084 3 H px + 59 -1.782811 2 H pz 82 -1.782798 3 H pz + 50 -0.751737 2 H s 73 -0.751731 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.250242D-01 + MO Center= 1.1D-06, 5.7D-10, -8.9D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.837745 2 H s 72 -7.837741 3 H s + 57 -3.040582 2 H px 80 -3.040580 3 H px + 59 2.134431 2 H pz 82 -2.134430 3 H pz + 50 2.006948 2 H s 73 -2.006947 3 H s + 15 -1.938599 1 O px 12 -1.652300 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.553489D-01 + MO Center= -2.3D-07, 7.1D-10, 2.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.604990 2 H s 72 -9.604989 3 H s + 12 -3.648481 1 O px 15 -3.036853 1 O px + 57 -2.435864 2 H px 80 -2.435864 3 H px + 31 -1.972948 1 O d 1 48 1.938026 2 H s + 71 -1.938026 3 H s 50 1.493405 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.944602D-01 + MO Center= 1.1D-07, 2.4D-11, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.014892 1 O s 49 -4.468637 2 H s + 72 -4.468641 3 H s 4 1.605492 1 O s + 32 1.192218 1 O d 2 59 -1.123547 2 H pz + 82 -1.123547 3 H pz 17 -0.933857 1 O pz + 30 -0.891096 1 O d 0 14 0.852753 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.454550D-01 + MO Center= 7.5D-08, 6.3D-10, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.061304 1 O s 14 -1.940624 1 O pz + 49 -1.942484 2 H s 72 -1.942483 3 H s + 17 -1.880978 1 O pz 30 1.603618 1 O d 0 + 59 1.022395 2 H pz 82 1.022395 3 H pz + 4 0.962826 1 O s 57 0.601602 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.252866621448 0.000000000000 -0.000000012475 + 0.000000000000 6.502362218946 0.000000000000 + -0.000000012475 0.000000000000 4.249495597498 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.708562 -0.360670 -0.360670 0.012778 + + 2 2 0 0 -3.351539 -3.784020 -3.784020 4.216501 + 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 -5.847697 -2.923848 -2.923848 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.861033 -3.437354 -3.437354 2.013675 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 1.160124836524185E-006 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 118.4 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.11D+00 127.4 + 2 6 1.85D+00 137.5 + 3 9 1.60D-01 147.5 + 4 12 1.62D-02 157.4 + 5 15 4.65D-04 166.8 + 6 18 6.24D-05 177.3 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.0521 0.0000 0.0000 + 2 0.0000 10.7154 0.0000 + 3 0.0000 0.0000 10.7262 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.0521361 0.0000000 0.0000000 + Y 0.0000000 10.7153775 0.0000000 + Z 0.0000000 0.0000000 10.7261865 + ----------------------------------------------- + Eigenvalues = 11.0521361 10.7153775 10.7261865 + Isotropic = 10.8312334 + Anisotropic = 0.3314863 + ----------------------------------------------- + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + + Imaginary part: + + 1 2 3 + 1 0.1217 0.0000 0.0000 + 2 0.0000 0.1910 0.0000 + 3 0.0000 0.0000 0.1412 + + average: 10.8312333700002 + I 0.151285913811853 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4351 0.0000 + 2 0.7364 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0157 0.0000 + 2 0.0552 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + average: -9.218171754989208E-011 + I -5.045882332644614E-012 + + Exiting AOResponse driver routine + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0001-2 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0001-2 + NWChem Property Module + ---------------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 133.9 + Time prior to 1st pass: 133.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660749991 -8.55D+01 8.86D-05 1.07D-04 135.0 + d= 0,ls=0.0,diis 2 -76.4660869410 -1.19D-05 2.17D-05 8.18D-06 136.1 + d= 0,ls=0.0,diis 3 -76.4660861423 7.99D-07 1.38D-05 1.76D-05 137.3 + d= 0,ls=0.0,diis 4 -76.4660876041 -1.46D-06 1.72D-06 3.58D-07 138.3 + d= 0,ls=0.0,diis 5 -76.4660876330 -2.89D-08 1.05D-07 3.93D-10 139.5 + d= 0,ls=0.0,diis 6 -76.4660876330 -4.36D-11 1.68D-08 2.64D-12 140.6 + + + Total DFT energy = -76.466087633041 + One electron energy = -122.758816379244 + Coulomb energy = 46.543339683172 + Exchange-Corr. energy = -9.311920540679 + Nuclear repulsion energy = 9.061309603711 + + Numeric. integr. density = 10.000000011609 + + Total iterative time = 6.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878197D+01 + MO Center= -3.0D-10, 9.6D-15, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974024 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.314530D-01 + MO Center= -1.9D-09, 2.3D-12, -8.5D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482371 1 O s 4 0.280569 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.828553D-01 + MO Center= 2.4D-09, -1.0D-12, -9.7D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325425 1 O px 6 0.301140 1 O px + 48 0.225898 2 H s 71 -0.225898 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.477059D-01 + MO Center= 1.2D-10, -1.8D-11, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.358928 1 O pz 4 0.345906 1 O s + 8 0.319709 1 O pz 14 0.205273 1 O pz + 2 0.201031 1 O s 48 -0.175787 2 H s + 71 -0.175787 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.696351D-01 + MO Center= -3.7D-10, -5.3D-12, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428249 1 O py 7 0.365077 1 O py + 13 0.324430 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.245656D-02 + MO Center= 1.8D-08, 1.7D-10, -7.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.477751 1 O s 50 -0.462213 2 H s + 73 -0.462213 3 H s 4 0.364770 1 O s + 49 -0.352243 2 H s 72 -0.352242 3 H s + 14 -0.192618 1 O pz 2 0.150726 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.511567D-02 + MO Center= -5.7D-08, 1.6D-11, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.639094 2 H s 73 -2.639094 3 H s + 49 0.805832 2 H s 72 -0.805832 3 H s + 15 -0.644484 1 O px 12 -0.341063 1 O px + 48 0.158751 2 H s 71 -0.158751 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.589044D-02 + MO Center= 2.4D-07, 2.5D-10, -7.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.381583 1 O s 49 -2.120499 2 H s + 72 -2.120498 3 H s 4 1.363685 1 O s + 17 -1.133513 1 O pz 50 -1.021645 2 H s + 73 -1.021645 3 H s 57 0.681044 2 H px + 80 -0.681044 3 H px 59 -0.546657 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.424099D-02 + MO Center= 1.8D-09, -4.4D-10, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.490832 1 O py 58 -0.306624 2 H py + 81 -0.306624 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.900618D-02 + MO Center= -3.4D-07, 6.1D-10, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.458219 1 O pz 49 0.565393 2 H s + 72 0.565391 3 H s 50 -0.363245 2 H s + 73 -0.363246 3 H s 59 -0.310295 2 H pz + 82 -0.310295 3 H pz 5 0.288233 1 O s + 57 0.284575 2 H px 80 -0.284575 3 H px + + Vector 11 Occ=0.000000D+00 E= 1.006990D-01 + MO Center= 1.4D-07, 9.4D-12, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.901587 2 H s 73 -2.901587 3 H s + 49 2.121984 2 H s 72 -2.121984 3 H s + 15 -1.547994 1 O px 57 -0.927181 2 H px + 80 -0.927181 3 H px 59 0.911924 2 H pz + 82 -0.911924 3 H pz 12 -0.540370 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.476263D-01 + MO Center= 9.8D-08, 1.3D-10, 6.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.209206 1 O px 49 -2.839177 2 H s + 72 2.839177 3 H s 50 -2.165322 2 H s + 73 2.165322 3 H s 12 1.384445 1 O px + 48 -0.935919 2 H s 71 0.935919 3 H s + 31 0.576688 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.681924D-01 + MO Center= 1.3D-07, -1.4D-10, -1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.367759 1 O s 49 -1.616487 2 H s + 72 -1.616489 3 H s 59 -0.988494 2 H pz + 82 -0.988494 3 H pz 57 -0.622213 2 H px + 80 0.622212 3 H px 17 0.469713 1 O pz + 4 0.425781 1 O s 30 -0.427173 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.912430D-01 + MO Center= 1.5D-08, -1.3D-10, -5.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.585242 2 H py 81 -1.585242 3 H py + 28 -0.469545 1 O d -2 55 0.229766 2 H py + 78 -0.229766 3 H py 65 -0.185143 2 H d -2 + 88 -0.185143 3 H d -2 66 0.167319 2 H d -1 + 89 -0.167319 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.134186D-01 + MO Center= -1.6D-08, -8.6D-10, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.979118 1 O py 58 -1.717255 2 H py + 81 -1.717255 3 H py 13 1.484924 1 O py + 29 -0.396450 1 O d -1 55 -0.271560 2 H py + 78 -0.271560 3 H py 65 0.245474 2 H d -2 + 88 -0.245474 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.154064D-01 + MO Center= -1.4D-07, 4.5D-10, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.599866 1 O s 49 -3.860412 2 H s + 72 -3.860409 3 H s 17 -2.510010 1 O pz + 14 -1.999753 1 O pz 4 1.470895 1 O s + 48 -1.081948 2 H s 71 -1.081947 3 H s + 59 0.619469 2 H pz 82 0.619471 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.080932D-01 + MO Center= -2.2D-06, -9.8D-12, -3.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.078617 2 H px 80 4.078638 3 H px + 15 -3.395112 1 O px 49 -3.292449 2 H s + 72 3.292498 3 H s 59 1.750130 2 H pz + 82 -1.750112 3 H pz 12 -1.184533 1 O px + 50 0.814145 2 H s 73 -0.814137 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.127172D-01 + MO Center= 3.5D-06, 2.4D-11, -8.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.721375 1 O s 49 -4.883765 2 H s + 72 -4.883727 3 H s 4 4.128398 1 O s + 57 2.078890 2 H px 80 -2.078848 3 H px + 59 -1.799527 2 H pz 82 -1.799542 3 H pz + 50 -0.752421 2 H s 73 -0.752427 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.245879D-01 + MO Center= -1.3D-06, 3.2D-11, -9.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.791530 2 H s 72 -7.791534 3 H s + 57 -2.966445 2 H px 80 -2.966447 3 H px + 59 2.181728 2 H pz 82 -2.181730 3 H pz + 50 2.022944 2 H s 73 -2.022945 3 H s + 15 -1.976988 1 O px 12 -1.663721 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.551516D-01 + MO Center= 2.5D-07, 2.4D-11, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.737082 2 H s 72 -9.737083 3 H s + 12 -3.607933 1 O px 15 -3.024516 1 O px + 57 -2.487402 2 H px 80 -2.487402 3 H px + 31 -1.948971 1 O d 1 48 1.904916 2 H s + 71 -1.904916 3 H s 50 1.505867 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.956109D-01 + MO Center= -1.2D-07, -8.4D-12, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.877168 1 O s 49 -4.388637 2 H s + 72 -4.388632 3 H s 4 1.541558 1 O s + 32 1.197919 1 O d 2 59 -1.118764 2 H pz + 82 -1.118764 3 H pz 17 -0.926064 1 O pz + 30 -0.906575 1 O d 0 14 0.883227 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.446723D-01 + MO Center= -8.3D-08, 2.2D-11, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.206601 1 O s 49 -2.032976 2 H s + 72 -2.032978 3 H s 14 -1.969310 1 O pz + 17 -1.900855 1 O pz 30 1.615461 1 O d 0 + 4 1.011736 1 O s 59 1.001249 2 H pz + 82 1.001250 3 H pz 57 0.619761 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.302029943550 0.000000000000 0.000000014169 + 0.000000000000 6.503815503837 0.000000000000 + 0.000000014169 0.000000000000 4.201785560287 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.713807 -0.357931 -0.357931 0.002054 + + 2 2 0 0 -3.379424 -3.774293 -3.774293 4.169162 + 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 -5.847335 -2.923667 -2.923667 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.839239 -3.448420 -3.448420 2.057602 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 3.353019351982887E-007 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 186.6 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.14D+00 196.6 + 2 6 1.86D+00 205.2 + 3 9 1.59D-01 213.9 + 4 12 1.68D-02 225.5 + 5 15 4.68D-04 234.9 + 6 18 6.28D-05 244.4 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.0364 0.0000 0.0000 + 2 0.0000 10.7148 0.0000 + 3 0.0000 0.0000 10.7400 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.0363948 0.0000000 0.0000000 + Y 0.0000000 10.7148453 0.0000000 + Z 0.0000000 0.0000000 10.7399839 + ----------------------------------------------- + Eigenvalues = 11.0363948 10.7148453 10.7399839 + Isotropic = 10.8304080 + Anisotropic = 0.3097463 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1215 0.0000 0.0000 + 2 0.0000 0.1910 0.0000 + 3 0.0000 0.0000 0.1408 + + average: 10.8304080244247 + I 0.151090073986837 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4213 0.0000 + 2 0.7469 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0152 0.0000 + 2 0.0555 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + average: 5.741073056714595E-012 + I 3.125787453284648E-013 + + Exiting AOResponse driver routine + Stepsize : 1.040753821702078E-002 + + 1591.50 REAL 0.834861 + 1591.50 IMAGINARY 0.000549 + 1591.50 TOTAL 0.835409 + + Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.raman_0007-0009_nblock Writing modecounter= 1 (ii,rminfo(ii,1))=( 8, 0.00000000) - ramanpolfile=./h2o_raman_3.ramanpol_0002-1 - ramanpolfile=./h2o_raman_3.ramanpol_0002-2 - Stepsize : 1.022109286963901E-002 + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0002-1 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0002-1 + NWChem Property Module + ---------------------- - 3680.25 REAL 115.555287 - 3680.25 IMAGINARY 0.040683 - 3680.25 TOTAL 115.595969 - Writing mini:./h2o_raman_3.raman_0007-0009_nblock + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 185.3 + Time prior to 1st pass: 185.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660590342 -8.55D+01 8.74D-05 1.03D-04 186.8 + d= 0,ls=0.0,diis 2 -76.4660630776 -4.04D-06 3.95D-05 4.93D-05 187.9 + d= 0,ls=0.0,diis 3 -76.4660636788 -6.01D-07 1.99D-05 4.30D-05 189.0 + d= 0,ls=0.0,diis 4 -76.4660672312 -3.55D-06 1.07D-06 8.15D-08 190.1 + d= 0,ls=0.0,diis 5 -76.4660672386 -7.39D-09 1.42D-07 1.78D-09 191.2 + + + Total DFT energy = -76.466067238612 + One electron energy = -122.699712463512 + Coulomb energy = 46.514738396743 + Exchange-Corr. energy = -9.308565634201 + Nuclear repulsion energy = 9.027472462358 + + Numeric. integr. density = 10.000000023249 + + Total iterative time = 6.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878236D+01 + MO Center= 1.5D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.973940 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.297150D-01 + MO Center= 1.4D-08, 4.5D-11, -8.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.483050 1 O s 4 0.282633 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.824867D-01 + MO Center= -1.9D-08, -2.8D-11, -9.7D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325655 1 O px 6 0.300689 1 O px + 48 0.224764 2 H s 71 -0.224764 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.466572D-01 + MO Center= -3.3D-09, -3.8D-10, 1.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359396 1 O pz 4 0.344066 1 O s + 8 0.319865 1 O pz 14 0.206641 1 O pz + 2 0.199838 1 O s 48 -0.175242 2 H s + 71 -0.175242 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.692823D-01 + MO Center= 2.1D-09, -7.1D-11, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428318 1 O py 7 0.365110 1 O py + 13 0.324945 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.282411D-02 + MO Center= -9.5D-08, 2.1D-09, -7.7D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.472480 1 O s 50 -0.459339 2 H s + 73 -0.459339 3 H s 4 0.363837 1 O s + 49 -0.352294 2 H s 72 -0.352294 3 H s + 14 -0.192354 1 O pz 2 0.151762 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.486863D-02 + MO Center= 1.6D-07, 2.4D-10, -7.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.612785 2 H s 73 -2.612784 3 H s + 49 0.797644 2 H s 72 -0.797644 3 H s + 15 -0.641757 1 O px 12 -0.340145 1 O px + 48 0.158073 2 H s 71 -0.158073 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.560367D-02 + MO Center= -3.7D-07, 2.7D-09, -7.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.361109 1 O s 49 -2.105246 2 H s + 72 -2.105246 3 H s 4 1.356311 1 O s + 17 -1.120185 1 O pz 50 -1.024270 2 H s + 73 -1.024270 3 H s 57 0.687048 2 H px + 80 -0.687048 3 H px 59 -0.543301 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.425703D-02 + MO Center= -1.8D-08, -5.9D-09, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.489326 1 O py 58 -0.305364 2 H py + 81 -0.305364 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.868887D-02 + MO Center= -2.0D-06, 7.6D-09, 1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.468496 1 O pz 49 0.602168 2 H s + 72 0.602160 3 H s 50 -0.352186 2 H s + 73 -0.352196 3 H s 59 -0.298160 2 H pz + 82 -0.298163 3 H pz 57 0.273787 2 H px + 80 -0.273790 3 H px 4 0.245488 1 O s + + Vector 11 Occ=0.000000D+00 E= 9.990159D-02 + MO Center= 2.3D-06, 1.7D-10, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.881754 2 H s 73 -2.881753 3 H s + 49 2.074797 2 H s 72 -2.074798 3 H s + 15 -1.535126 1 O px 57 -0.916491 2 H px + 80 -0.916490 3 H px 59 0.901497 2 H pz + 82 -0.901496 3 H pz 12 -0.533037 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.475832D-01 + MO Center= -4.0D-08, 1.7D-09, 6.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.213223 1 O px 49 -2.851164 2 H s + 72 2.851164 3 H s 50 -2.161405 2 H s + 73 2.161405 3 H s 12 1.380977 1 O px + 48 -0.932200 2 H s 71 0.932200 3 H s + 31 0.575175 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.677140D-01 + MO Center= 4.2D-08, -1.6D-09, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.441169 1 O s 49 -1.642382 2 H s + 72 -1.642382 3 H s 59 -0.988851 2 H pz + 82 -0.988851 3 H pz 57 -0.603966 2 H px + 80 0.603965 3 H px 17 0.459643 1 O pz + 4 0.436494 1 O s 30 -0.423487 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.909067D-01 + MO Center= -5.0D-08, -1.8D-09, -5.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.575048 2 H py 81 -1.575048 3 H py + 28 -0.469429 1 O d -2 55 0.227376 2 H py + 78 -0.227376 3 H py 65 -0.184073 2 H d -2 + 88 -0.184073 3 H d -2 66 0.166287 2 H d -1 + 89 -0.166287 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.136239D-01 + MO Center= 4.3D-08, -6.2D-09, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.980112 1 O py 58 -1.716391 2 H py + 81 -1.716391 3 H py 13 1.474192 1 O py + 29 -0.393664 1 O d -1 55 -0.267900 2 H py + 78 -0.267900 3 H py 65 0.245788 2 H d -2 + 88 -0.245788 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.154101D-01 + MO Center= 2.1D-09, 1.5D-09, 2.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.595202 1 O s 49 -3.859559 2 H s + 72 -3.859559 3 H s 17 -2.512168 1 O pz + 14 -1.990548 1 O pz 4 1.466831 1 O s + 48 -1.067113 2 H s 71 -1.067113 3 H s + 59 0.622426 2 H pz 82 0.622425 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.077187D-01 + MO Center= -2.0D-07, -7.2D-11, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.998121 2 H px 80 3.998123 3 H px + 15 -3.406526 1 O px 49 -3.095192 2 H s + 72 3.095196 3 H s 59 1.753364 2 H pz + 82 -1.753362 3 H pz 12 -1.192378 1 O px + 50 0.824265 2 H s 73 -0.824265 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.119028D-01 + MO Center= -2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.655829 1 O s 49 -4.839445 2 H s + 72 -4.839455 3 H s 4 4.120182 1 O s + 57 2.083480 2 H px 80 -2.083482 3 H px + 59 -1.787812 2 H pz 82 -1.787817 3 H pz + 50 -0.750660 2 H s 73 -0.750664 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.237056D-01 + MO Center= 2.3D-06, 5.8D-10, -9.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.704376 2 H s 72 -7.704368 3 H s + 57 -2.976201 2 H px 80 -2.976198 3 H px + 59 2.150963 2 H pz 82 -2.150960 3 H pz + 50 2.005826 2 H s 73 -2.005824 3 H s + 15 -1.947015 1 O px 12 -1.650182 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.553521D-01 + MO Center= -2.7D-09, 7.2D-10, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.636232 2 H s 72 -9.636232 3 H s + 12 -3.599100 1 O px 15 -3.036050 1 O px + 57 -2.463404 2 H px 80 -2.463404 3 H px + 31 -1.944850 1 O d 1 48 1.887588 2 H s + 71 -1.887588 3 H s 50 1.499589 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.946298D-01 + MO Center= -2.7D-08, 2.7D-11, -6.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.974111 1 O s 49 -4.449492 2 H s + 72 -4.449492 3 H s 4 1.558069 1 O s + 32 1.185848 1 O d 2 59 -1.129889 2 H pz + 82 -1.129889 3 H pz 17 -0.936582 1 O pz + 30 -0.900654 1 O d 0 14 0.873020 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450087D-01 + MO Center= -7.9D-09, 6.3D-10, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.178057 1 O s 49 -2.017077 2 H s + 72 -2.017078 3 H s 14 -1.957663 1 O pz + 17 -1.895047 1 O pz 30 1.610434 1 O d 0 + 4 1.012696 1 O s 59 1.002180 2 H pz + 82 1.002179 3 H pz 57 0.620051 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.294928319106 0.000000000000 -0.000000111161 + 0.000000000000 6.554085601829 0.000000000000 + -0.000000111161 0.000000000000 4.259157282723 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711599 -0.357598 -0.357598 0.003596 + + 2 2 0 0 -3.360265 -3.793177 -3.793177 4.226088 + 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 -5.854192 -2.927096 -2.927096 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.851744 -3.451499 -3.451499 2.051255 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 1.540600463862569E-006 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 252.7 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.15D+00 262.5 + 2 6 1.87D+00 274.4 + 3 9 1.60D-01 283.8 + 4 12 1.72D-02 293.7 + 5 15 4.73D-04 304.5 + 6 18 6.32D-05 314.0 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.1280 0.0000 0.0000 + 2 0.0000 10.7431 0.0000 + 3 0.0000 0.0000 10.7877 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.1279576 0.0000000 0.0000002 + Y 0.0000000 10.7430984 0.0000000 + Z 0.0000002 0.0000000 10.7876906 + ----------------------------------------------- + Eigenvalues = 11.1279576 10.7430984 10.7876906 + Isotropic = 10.8862489 + Anisotropic = 0.3646139 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1229 0.0000 0.0000 + 2 0.0000 0.1919 0.0000 + 3 0.0000 0.0000 0.1420 + + average: 10.8862488651764 + I 0.152283452185855 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4273 0.0000 + 2 0.7787 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0156 0.0000 + 2 0.0580 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + average: -9.100574952237800E-011 + I -4.844225207359661E-012 + + Exiting AOResponse driver routine + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0002-2 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0002-2 + NWChem Property Module + ---------------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 234.2 + Time prior to 1st pass: 234.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660352745 -8.56D+01 1.91D-04 3.88D-04 235.3 + d= 0,ls=0.0,diis 2 -76.4660536580 -1.84D-05 6.97D-05 1.52D-04 236.3 + d= 0,ls=0.0,diis 3 -76.4660545356 -8.78D-07 3.79D-05 1.44D-04 237.4 + d= 0,ls=0.0,diis 4 -76.4660663444 -1.18D-05 3.42D-06 9.69D-07 238.5 + d= 0,ls=0.0,diis 5 -76.4660664315 -8.71D-08 3.12D-07 8.15D-09 239.4 + d= 0,ls=0.0,diis 6 -76.4660664323 -8.02D-10 1.07D-08 6.11D-12 240.4 + + + Total DFT energy = -76.466066432312 + One electron energy = -122.825891104185 + Coulomb energy = 46.576999976696 + Exchange-Corr. energy = -9.315692437600 + Nuclear repulsion energy = 9.098517132777 + + Numeric. integr. density = 9.999999987811 + + Total iterative time = 6.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878117D+01 + MO Center= -1.7D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974126 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.328116D-01 + MO Center= -1.5D-08, 4.6D-11, -8.5D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.481996 1 O s 4 0.278712 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.850320D-01 + MO Center= 1.9D-08, -2.8D-11, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.324585 1 O px 6 0.301349 1 O px + 48 0.227785 2 H s 71 -0.227785 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.471111D-01 + MO Center= 2.5D-09, -3.8D-10, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359461 1 O pz 4 0.346460 1 O s + 8 0.320269 1 O pz 14 0.205423 1 O pz + 2 0.200647 1 O s 48 -0.175627 2 H s + 71 -0.175627 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.698670D-01 + MO Center= -2.5D-09, -6.5D-11, 7.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428130 1 O py 7 0.365006 1 O py + 13 0.323786 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.192599D-02 + MO Center= 1.0D-07, 2.2D-09, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.490310 1 O s 50 -0.466520 2 H s + 73 -0.466520 3 H s 4 0.368620 1 O s + 49 -0.355547 2 H s 72 -0.355547 3 H s + 14 -0.191102 1 O pz 2 0.150132 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.531706D-02 + MO Center= -1.7D-07, 2.4D-10, -7.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.653376 2 H s 73 -2.653376 3 H s + 49 0.812445 2 H s 72 -0.812445 3 H s + 15 -0.649808 1 O px 12 -0.343894 1 O px + 48 0.159881 2 H s 71 -0.159881 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.632493D-02 + MO Center= 3.6D-07, 2.8D-09, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.420793 1 O s 49 -2.144488 2 H s + 72 -2.144487 3 H s 4 1.378721 1 O s + 17 -1.145413 1 O pz 50 -1.020153 2 H s + 73 -1.020153 3 H s 57 0.684764 2 H px + 80 -0.684764 3 H px 59 -0.541657 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.413586D-02 + MO Center= 2.2D-08, -5.4D-09, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.498961 1 O py 58 -0.313581 2 H py + 81 -0.313581 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.906081D-02 + MO Center= 1.0D-06, 6.9D-09, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.451837 1 O pz 49 0.531337 2 H s + 72 0.531341 3 H s 50 -0.371409 2 H s + 73 -0.371404 3 H s 5 0.357192 1 O s + 59 -0.323540 2 H pz 82 -0.323538 3 H pz + 4 0.294113 1 O s 57 0.293466 2 H px + + Vector 11 Occ=0.000000D+00 E= 1.017117D-01 + MO Center= -1.3D-06, 2.0D-10, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.928863 2 H s 73 -2.928864 3 H s + 49 2.181498 2 H s 72 -2.181498 3 H s + 15 -1.597393 1 O px 57 -0.932761 2 H px + 80 -0.932762 3 H px 59 0.921501 2 H pz + 82 -0.921501 3 H pz 12 -0.564659 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.479442D-01 + MO Center= 3.1D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.198339 1 O px 49 -2.814055 2 H s + 72 2.814055 3 H s 50 -2.135815 2 H s + 73 2.135815 3 H s 12 1.398406 1 O px + 48 -0.948500 2 H s 71 0.948500 3 H s + 31 0.583704 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.683194D-01 + MO Center= -4.0D-08, -1.5D-09, -1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.435579 1 O s 49 -1.652053 2 H s + 72 -1.652052 3 H s 59 -0.986283 2 H pz + 82 -0.986283 3 H pz 57 -0.620130 2 H px + 80 0.620131 3 H px 17 0.456667 1 O pz + 4 0.448832 1 O s 30 -0.424578 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.912512D-01 + MO Center= 4.8D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.589710 2 H py 81 -1.589710 3 H py + 28 -0.474229 1 O d -2 55 0.233758 2 H py + 78 -0.233758 3 H py 65 -0.186303 2 H d -2 + 88 -0.186303 3 H d -2 66 0.167836 2 H d -1 + 89 -0.167836 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.140946D-01 + MO Center= -4.5D-08, -5.4D-09, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.988322 1 O py 58 -1.728166 2 H py + 81 -1.728166 3 H py 13 1.503687 1 O py + 29 -0.397258 1 O d -1 55 -0.275962 2 H py + 78 -0.275963 3 H py 65 0.248222 2 H d -2 + 88 -0.248222 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.160274D-01 + MO Center= -8.9D-09, 7.7D-10, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.564013 1 O s 49 -3.847395 2 H s + 72 -3.847396 3 H s 17 -2.514740 1 O pz + 14 -2.014303 1 O pz 4 1.481419 1 O s + 48 -1.089669 2 H s 71 -1.089669 3 H s + 59 0.646125 2 H pz 82 0.646125 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.082837D-01 + MO Center= 1.6D-07, -6.9D-11, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.062859 2 H px 80 4.062858 3 H px + 15 -3.436123 1 O px 49 -3.223227 2 H s + 72 3.223223 3 H s 59 1.774024 2 H pz + 82 -1.774026 3 H pz 12 -1.204967 1 O px + 50 0.847849 2 H s 73 -0.847849 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.136665D-01 + MO Center= 2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.783157 1 O s 49 -4.927783 2 H s + 72 -4.927773 3 H s 4 4.156118 1 O s + 57 2.089325 2 H px 80 -2.089323 3 H px + 59 -1.794476 2 H pz 82 -1.794471 3 H pz + 50 -0.753514 2 H s 73 -0.753510 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.259142D-01 + MO Center= -2.3D-06, 5.8D-10, -9.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.929873 2 H s 72 -7.929881 3 H s + 57 -3.033032 2 H px 80 -3.033035 3 H px + 59 2.164834 2 H pz 82 -2.164837 3 H pz + 50 2.024267 2 H s 73 -2.024268 3 H s + 15 -1.968237 1 O px 12 -1.666110 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.551469D-01 + MO Center= 9.5D-09, 7.1D-10, 2.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.704769 2 H s 72 -9.704769 3 H s + 12 -3.657291 1 O px 15 -3.025144 1 O px + 57 -2.459435 2 H px 80 -2.459435 3 H px + 31 -1.977066 1 O d 1 48 1.955303 2 H s + 71 -1.955303 3 H s 50 1.499477 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.954442D-01 + MO Center= 2.3D-08, 3.0D-11, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.917532 1 O s 49 -4.407506 2 H s + 72 -4.407506 3 H s 4 1.589217 1 O s + 32 1.204386 1 O d 2 59 -1.112248 2 H pz + 82 -1.112248 3 H pz 17 -0.923616 1 O pz + 30 -0.896764 1 O d 0 14 0.862375 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.451385D-01 + MO Center= 1.1D-08, 6.4D-10, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.088843 1 O s 14 -1.952695 1 O pz + 49 -1.957809 2 H s 72 -1.957808 3 H s + 17 -1.886780 1 O pz 30 1.609057 1 O d 0 + 59 1.021875 2 H pz 82 1.021875 3 H pz + 4 0.961424 1 O s 57 0.601513 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.259902915757 0.000000000000 0.000000111949 + 0.000000000000 6.452092120954 0.000000000000 + 0.000000111949 0.000000000000 4.192189205197 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.710774 -0.361005 -0.361005 0.011236 + + 2 2 0 0 -3.370678 -3.765159 -3.765159 4.159640 + 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 -5.840782 -2.920391 -2.920391 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.848494 -3.434227 -3.434227 2.019960 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 1.848828471317094E-007 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 323.1 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.10D+00 333.4 + 2 6 1.84D+00 343.3 + 3 9 1.58D-01 353.4 + 4 12 1.59D-02 363.1 + 5 15 4.57D-04 372.9 + 6 18 6.20D-05 382.3 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 10.9610 0.0000 0.0000 + 2 0.0000 10.6871 0.0000 + 3 0.0000 0.0000 10.6787 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 10.9609968 0.0000000 -0.0000002 + Y 0.0000000 10.6870849 0.0000000 + Z -0.0000002 0.0000000 10.6786594 + ----------------------------------------------- + Eigenvalues = 10.9609968 10.6870849 10.6786594 + Isotropic = 10.7755804 + Anisotropic = 0.2782204 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1203 0.0000 0.0000 + 2 0.0000 0.1901 0.0000 + 3 0.0000 0.0000 0.1400 + + average: 10.7755803675108 + I 0.150109917531141 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4292 0.0000 + 2 0.7050 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0153 0.0000 + 2 0.0527 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + average: -8.989191951370877E-011 + I -4.826458870561861E-012 + + Exiting AOResponse driver routine + Stepsize : 1.022109686160916E-002 + + 3680.21 REAL 115.555937 + 3680.21 IMAGINARY 0.040682 + 3680.21 TOTAL 115.596619 + + Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.raman_0007-0009_nblock Writing modecounter= 2 (ii,rminfo(ii,1))=( 9, 0.00000000) - ramanpolfile=./h2o_raman_3.ramanpol_0003-1 - ramanpolfile=./h2o_raman_3.ramanpol_0003-2 - Stepsize : 1.039961929900348E-002 + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0003-1 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0003-1 + NWChem Property Module + ---------------------- - 3783.91 REAL 259395.200447 - 3783.91 IMAGINARY 88.728871 - 3783.91 TOTAL 259483.929318 - Writing mini:./h2o_raman_3.raman_0007-0009_nblock + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 286.1 + Time prior to 1st pass: 286.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660494347 -8.55D+01 1.38D-04 2.00D-04 287.2 + d= 0,ls=0.0,diis 2 -76.4660616355 -1.22D-05 4.09D-05 4.35D-05 288.3 + d= 0,ls=0.0,diis 3 -76.4660608151 8.20D-07 2.40D-05 5.41D-05 289.4 + d= 0,ls=0.0,diis 4 -76.4660652308 -4.42D-06 4.04D-06 1.05D-06 290.4 + d= 0,ls=0.0,diis 5 -76.4660653284 -9.76D-08 4.45D-07 9.05D-09 291.5 + d= 0,ls=0.0,diis 6 -76.4660653294 -9.98D-10 6.07D-08 2.78D-10 292.6 + + + Total DFT energy = -76.466065329398 + One electron energy = -122.762769199443 + Coulomb energy = 46.545837194126 + Exchange-Corr. energy = -9.312125549415 + Nuclear repulsion energy = 9.062992225334 + + Numeric. integr. density = 10.000000004434 + + Total iterative time = 6.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878176D+01 + MO Center= -3.6D-04, -2.5D-17, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974034 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.312679D-01 + MO Center= -3.1D-03, -2.8D-15, -8.4D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482516 1 O s 4 0.280645 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.837544D-01 + MO Center= 4.2D-03, 2.1D-15, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325125 1 O px 6 0.301016 1 O px + 71 -0.227636 3 H s 48 0.224884 2 H s + + Vector 4 Occ=2.000000D+00 E=-3.468832D-01 + MO Center= 6.4D-04, -1.5D-14, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359427 1 O pz 4 0.345274 1 O s + 8 0.320067 1 O pz 14 0.206029 1 O pz + 2 0.200243 1 O s 48 -0.175069 2 H s + 71 -0.175809 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.695741D-01 + MO Center= -5.1D-04, 9.2D-15, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428224 1 O py 7 0.365058 1 O py + 13 0.324364 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.237868D-02 + MO Center= 2.2D-02, -2.0D-14, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.481225 1 O s 50 -0.470821 2 H s + 73 -0.454915 3 H s 4 0.366168 1 O s + 49 -0.356203 2 H s 72 -0.351537 3 H s + 14 -0.191714 1 O pz 2 0.150950 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.509528D-02 + MO Center= -3.1D-02, 8.7D-14, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.641516 3 H s 50 2.624495 2 H s + 72 -0.813631 3 H s 49 0.796412 2 H s + 15 -0.645763 1 O px 12 -0.341999 1 O px + 71 -0.160679 3 H s 48 0.157262 2 H s + + Vector 8 Occ=0.000000D+00 E= 6.595381D-02 + MO Center= 6.7D-02, -7.9D-14, -6.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.389549 1 O s 49 -2.131265 2 H s + 72 -2.116936 3 H s 4 1.367328 1 O s + 17 -1.132181 1 O pz 50 -1.072448 2 H s + 73 -0.971856 3 H s 57 0.696342 2 H px + 80 -0.675390 3 H px 59 -0.554273 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.419621D-02 + MO Center= 4.3D-03, 1.4D-13, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.494148 1 O py 81 -0.314656 3 H py + 58 -0.304297 2 H py + + Vector 10 Occ=0.000000D+00 E= 9.877945D-02 + MO Center= 2.3D-01, -4.0D-13, 1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.432846 1 O pz 72 0.995204 3 H s + 50 -0.951918 2 H s 59 -0.483048 2 H pz + 57 0.461263 2 H px 15 0.319580 1 O px + 4 0.253737 1 O s 73 0.253986 3 H s + 5 0.236774 1 O s 14 -0.221702 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.009127D-01 + MO Center= -2.9D-01, 5.9D-14, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.938221 3 H s 50 2.744448 2 H s + 49 2.133492 2 H s 72 -2.036688 3 H s + 15 -1.532943 1 O px 80 -0.980172 3 H px + 82 -0.974367 3 H pz 57 -0.830662 2 H px + 59 0.811510 2 H pz 12 -0.537905 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477604D-01 + MO Center= 1.0D-02, -1.1D-13, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.206024 1 O px 49 -2.863025 2 H s + 72 2.802935 3 H s 50 -2.155694 2 H s + 73 2.142271 3 H s 12 1.389647 1 O px + 48 -0.939937 2 H s 71 0.940655 3 H s + 31 0.579391 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680166D-01 + MO Center= 1.9D-03, 1.6D-13, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.437602 1 O s 49 -1.646870 2 H s + 72 -1.646849 3 H s 59 -0.995789 2 H pz + 82 -0.979315 3 H pz 80 0.619077 3 H px + 57 -0.605104 2 H px 17 0.458309 1 O pz + 4 0.442455 1 O s 30 -0.424054 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.910774D-01 + MO Center= 1.2D-02, -2.6D-14, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.595641 2 H py 81 -1.568719 3 H py + 28 -0.471762 1 O d -2 55 0.230477 2 H py + 78 -0.230524 3 H py 65 -0.187091 2 H d -2 + 88 -0.183219 3 H d -2 66 0.167611 2 H d -1 + 89 -0.166468 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.138609D-01 + MO Center= -1.1D-02, 5.3D-13, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.984149 1 O py 81 -1.747648 3 H py + 58 -1.696852 2 H py 13 1.489020 1 O py + 29 -0.395459 1 O d -1 78 -0.278853 3 H py + 55 -0.265064 2 H py 88 -0.250696 3 H d -2 + 65 0.243309 2 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.157199D-01 + MO Center= -2.3D-03, -2.7D-13, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.579667 1 O s 72 -3.865783 3 H s + 49 -3.841316 2 H s 17 -2.513410 1 O pz + 14 -2.002500 1 O pz 4 1.474339 1 O s + 71 -1.103911 3 H s 48 -1.053110 2 H s + 82 0.644671 3 H pz 59 0.623855 2 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079962D-01 + MO Center= 1.2D-02, 3.9D-14, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.096837 2 H px 80 3.971761 3 H px + 15 -3.415075 1 O px 49 -3.345978 2 H s + 72 2.998685 3 H s 82 -1.833991 3 H pz + 59 1.681982 2 H pz 12 -1.194089 1 O px + 73 -0.858070 3 H s 50 0.803987 2 H s + + Vector 18 Occ=0.000000D+00 E= 3.126891D-01 + MO Center= 2.6D-01, 1.4D-15, -8.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.669144 1 O s 49 -5.394235 2 H s + 72 -4.314792 3 H s 4 4.115097 1 O s + 57 2.197742 2 H px 59 -2.031853 2 H pz + 80 -1.955615 3 H px 82 -1.531851 3 H pz + 50 -0.957026 2 H s 73 -0.539514 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.249113D-01 + MO Center= -2.7D-01, 3.0D-15, -9.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 8.302074 3 H s 49 -7.282222 2 H s + 80 3.188676 3 H px 57 2.804418 2 H px + 82 2.314665 3 H pz 73 2.077064 3 H s + 59 -1.981323 2 H pz 15 1.947210 1 O px + 50 -1.935335 2 H s 12 1.649465 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552491D-01 + MO Center= 5.1D-03, -3.9D-14, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.702745 2 H s 72 -9.637402 3 H s + 12 -3.627990 1 O px 15 -3.030618 1 O px + 57 -2.478905 2 H px 80 -2.443793 3 H px + 31 -1.960837 1 O d 1 71 -1.942526 3 H s + 48 1.899948 2 H s 50 1.501568 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950400D-01 + MO Center= 3.4D-03, -4.7D-15, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.945142 1 O s 49 -4.447359 2 H s + 72 -4.408747 3 H s 4 1.573023 1 O s + 32 1.195122 1 O d 2 59 -1.131741 2 H pz + 82 -1.110318 3 H pz 17 -0.929974 1 O pz + 30 -0.898788 1 O d 0 14 0.867968 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450733D-01 + MO Center= 1.9D-03, -4.9D-15, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.133752 1 O s 49 -1.992292 2 H s + 72 -1.982968 3 H s 14 -1.955454 1 O pz + 17 -1.890957 1 O pz 30 1.609761 1 O d 0 + 82 1.019640 3 H pz 59 1.004467 2 H pz + 4 0.987604 1 O s 57 0.616660 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.277417037350 0.000000000000 0.024329657605 + 0.000000000000 6.503089094835 0.000000000000 + 0.024329657605 0.000000000000 4.225672057484 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.002230 -0.001538 -0.001538 0.005307 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416 + + 2 2 0 0 -3.365449 -3.779154 -3.779154 4.192859 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.007358 0.007791 0.007791 -0.022940 + 2 0 2 0 -5.847488 -2.923744 -2.923744 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850120 -3.442865 -3.442865 2.035611 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 9.594869511617160E-007 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 391.0 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.11D+00 400.4 + 2 6 1.85D+00 409.4 + 3 9 1.59D-01 418.8 + 4 12 1.66D-02 430.4 + 5 15 4.65D-04 439.7 + 6 18 6.26D-05 449.1 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.0443 0.0000 -0.0432 + 2 0.0000 10.7151 0.0000 + 3 -0.0432 0.0000 10.7332 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.0442906 0.0000000 -0.0431938 + Y 0.0000000 10.7150696 0.0000000 + Z -0.0431938 0.0000000 10.7332067 + ----------------------------------------------- + Eigenvalues = 11.0501767 10.7150696 10.7273207 + Isotropic = 10.8308557 + Anisotropic = 0.3291525 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1216 0.0000 -0.0008 + 2 0.0000 0.1910 0.0000 + 3 -0.0008 0.0000 0.1410 + + average: 10.8308556511775 + I 0.151194815164448 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4284 0.0000 + 2 0.7417 0.0000 0.0397 + 3 0.0000 -0.0335 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0155 0.0000 + 2 0.0554 0.0000 0.0027 + 3 0.0000 -0.0015 0.0000 + average: -3.938026519322422E-016 + I -3.075505758841691E-016 + + Exiting AOResponse driver routine + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0003-2 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0003-2 + NWChem Property Module + ---------------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 337.5 + Time prior to 1st pass: 337.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660331410 -8.55D+01 1.99D-04 4.02D-04 338.7 + d= 0,ls=0.0,diis 2 -76.4660623426 -2.92D-05 3.36D-05 3.11D-05 339.6 + d= 0,ls=0.0,diis 3 -76.4660647504 -2.41D-06 1.15D-05 5.71D-06 340.6 + d= 0,ls=0.0,diis 4 -76.4660653115 -5.61D-07 2.32D-06 2.02D-07 341.7 + d= 0,ls=0.0,diis 5 -76.4660653193 -7.76D-09 1.05D-06 1.20D-07 342.8 + + + Total DFT energy = -76.466065319301 + One electron energy = -122.762035161584 + Coulomb energy = 46.545003085844 + Exchange-Corr. energy = -9.312025793021 + Nuclear repulsion energy = 9.062992549459 + + Numeric. integr. density = 10.000000004457 + + Total iterative time = 5.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878176D+01 + MO Center= 3.6D-04, 7.5D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974034 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.312680D-01 + MO Center= 3.1D-03, 1.0D-15, -8.4D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482516 1 O s 4 0.280645 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.837546D-01 + MO Center= -4.2D-03, 8.0D-17, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325125 1 O px 6 0.301016 1 O px + 48 0.227635 2 H s 71 -0.224884 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.468833D-01 + MO Center= -6.4D-04, 8.6D-16, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359427 1 O pz 4 0.345274 1 O s + 8 0.320067 1 O pz 14 0.206029 1 O pz + 2 0.200243 1 O s 48 -0.175809 2 H s + 71 -0.175069 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.695742D-01 + MO Center= 5.1D-04, -1.5D-15, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428224 1 O py 7 0.365058 1 O py + 13 0.324364 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.237871D-02 + MO Center= -2.2D-02, -5.7D-15, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.481224 1 O s 73 -0.470822 3 H s + 50 -0.454913 2 H s 4 0.366168 1 O s + 72 -0.356204 3 H s 49 -0.351537 2 H s + 14 -0.191714 1 O pz 2 0.150950 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.509525D-02 + MO Center= 3.1D-02, 5.3D-16, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.641515 2 H s 73 -2.624494 3 H s + 49 0.813630 2 H s 72 -0.796411 3 H s + 15 -0.645763 1 O px 12 -0.341998 1 O px + 48 0.160679 2 H s 71 -0.157262 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.595379D-02 + MO Center= -6.7D-02, -1.2D-14, -6.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.389547 1 O s 72 -2.131265 3 H s + 49 -2.116934 2 H s 4 1.367328 1 O s + 17 -1.132180 1 O pz 73 -1.072449 3 H s + 50 -0.971855 2 H s 80 -0.696343 3 H px + 57 0.675389 2 H px 82 -0.554273 3 H pz + + Vector 9 Occ=0.000000D+00 E= 9.419621D-02 + MO Center= -4.3D-03, 5.0D-15, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.494148 1 O py 58 -0.314658 2 H py + 81 -0.304295 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.877943D-02 + MO Center= -2.3D-01, 1.2D-14, 1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.432839 1 O pz 49 0.995255 2 H s + 73 -0.951985 3 H s 82 -0.483066 3 H pz + 80 -0.461282 3 H px 15 -0.319619 1 O px + 4 0.253733 1 O s 50 0.254059 2 H s + 5 0.236765 1 O s 14 -0.221700 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.009127D-01 + MO Center= 2.9D-01, 9.5D-16, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.938216 2 H s 73 -2.744425 3 H s + 72 -2.133494 3 H s 49 2.036665 2 H s + 15 -1.532934 1 O px 57 -0.980175 2 H px + 59 0.974371 2 H pz 80 -0.830650 3 H px + 82 -0.811497 3 H pz 12 -0.537902 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477604D-01 + MO Center= -1.0D-02, 5.9D-15, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.206024 1 O px 72 2.863030 3 H s + 49 -2.802932 2 H s 73 2.155695 3 H s + 50 -2.142271 2 H s 12 1.389647 1 O px + 48 -0.940653 2 H s 71 0.939938 3 H s + 31 0.579391 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680166D-01 + MO Center= -1.9D-03, -5.6D-15, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.437603 1 O s 49 -1.646848 2 H s + 72 -1.646871 3 H s 82 -0.995790 3 H pz + 59 -0.979314 2 H pz 57 -0.619076 2 H px + 80 0.605104 3 H px 17 0.458309 1 O pz + 4 0.442455 1 O s 30 -0.424053 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.910774D-01 + MO Center= -1.2D-02, -7.8D-15, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -1.595649 3 H py 58 1.568711 2 H py + 28 -0.471762 1 O d -2 55 0.230523 2 H py + 78 -0.230478 3 H py 88 -0.187092 3 H d -2 + 65 -0.183217 2 H d -2 89 -0.167612 3 H d -1 + 66 0.166467 2 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.138609D-01 + MO Center= 1.1D-02, 1.5D-14, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.984149 1 O py 58 -1.747655 2 H py + 81 -1.696846 3 H py 13 1.489020 1 O py + 29 -0.395459 1 O d -1 55 -0.278854 2 H py + 78 -0.265063 3 H py 65 0.250697 2 H d -2 + 88 -0.243308 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.157199D-01 + MO Center= 2.3D-03, -8.6D-15, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.579668 1 O s 49 -3.865791 2 H s + 72 -3.841308 3 H s 17 -2.513410 1 O pz + 14 -2.002500 1 O pz 4 1.474339 1 O s + 48 -1.103911 2 H s 71 -1.053110 3 H s + 59 0.644671 2 H pz 82 0.623856 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079962D-01 + MO Center= -1.2D-02, -4.1D-16, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 4.096846 3 H px 57 3.971753 2 H px + 15 -3.415074 1 O px 72 3.346003 3 H s + 49 -2.998668 2 H s 59 1.833997 2 H pz + 82 -1.681973 3 H pz 12 -1.194088 1 O px + 50 0.858073 2 H s 73 -0.803983 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.126890D-01 + MO Center= -2.6D-01, -1.4D-15, -8.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.669136 1 O s 72 -5.394267 3 H s + 49 -4.314750 2 H s 4 4.115093 1 O s + 80 -2.197744 3 H px 82 -2.031873 3 H pz + 57 1.955611 2 H px 59 -1.531827 2 H pz + 73 -0.957043 3 H s 50 -0.539497 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.249113D-01 + MO Center= 2.7D-01, -3.3D-16, -9.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 8.302105 2 H s 72 -7.282182 3 H s + 57 -3.188688 2 H px 80 -2.804403 3 H px + 59 2.314676 2 H pz 50 2.077068 2 H s + 82 -1.981309 3 H pz 15 -1.947209 1 O px + 73 -1.935329 3 H s 12 -1.649464 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552491D-01 + MO Center= -5.1D-03, 1.9D-15, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -9.702756 3 H s 49 9.637394 2 H s + 12 -3.627990 1 O px 15 -3.030618 1 O px + 80 -2.478907 3 H px 57 -2.443793 2 H px + 31 -1.960837 1 O d 1 48 1.942525 2 H s + 71 -1.899948 3 H s 50 1.497516 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950400D-01 + MO Center= -3.4D-03, -3.8D-15, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.945142 1 O s 72 -4.447353 3 H s + 49 -4.408752 2 H s 4 1.573023 1 O s + 32 1.195122 1 O d 2 82 -1.131742 3 H pz + 59 -1.110317 2 H pz 17 -0.929974 1 O pz + 30 -0.898788 1 O d 0 14 0.867968 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450733D-01 + MO Center= -1.9D-03, 2.1D-15, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.133753 1 O s 49 -1.982974 2 H s + 72 -1.992287 3 H s 14 -1.955454 1 O pz + 17 -1.890957 1 O pz 30 1.609761 1 O d 0 + 59 1.019639 2 H pz 82 1.004468 3 H pz + 4 0.987604 1 O s 80 -0.616659 3 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.277416903664 0.000000000000 -0.024329655108 + 0.000000000000 6.503088627949 0.000000000000 + -0.024329655108 0.000000000000 4.225671724284 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.002228 0.001540 0.001540 -0.005307 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416 + + 2 2 0 0 -3.365448 -3.779154 -3.779154 4.192859 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.007357 -0.007791 -0.007791 0.022940 + 2 0 2 0 -5.847486 -2.923743 -2.923743 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850118 -3.442865 -3.442865 2.035611 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 2.908535687994365E-006 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 456.9 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.11D+00 466.8 + 2 6 1.85D+00 477.2 + 3 9 1.59D-01 487.8 + 4 12 1.66D-02 497.8 + 5 15 4.65D-04 507.5 + 6 18 6.26D-05 516.8 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.0443 0.0000 0.0432 + 2 0.0000 10.7151 0.0000 + 3 0.0432 0.0000 10.7332 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.0442896 0.0000000 0.0431929 + Y 0.0000000 10.7150689 0.0000000 + Z 0.0431930 0.0000000 10.7332059 + ----------------------------------------------- + Eigenvalues = 11.0501754 10.7150689 10.7273200 + Isotropic = 10.8308548 + Anisotropic = 0.3291520 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1216 0.0000 0.0008 + 2 0.0000 0.1910 0.0000 + 3 0.0008 0.0000 0.1410 + + average: 10.8308547911949 + I 0.151194883504067 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4284 0.0000 + 2 0.7417 0.0000 -0.0397 + 3 0.0000 0.0336 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0155 0.0000 + 2 0.0554 0.0000 -0.0027 + 3 0.0000 0.0015 0.0000 + average: 7.929949419144013E-016 + I -4.577021045239255E-017 + + Exiting AOResponse driver routine + Stepsize : 1.039961178096392E-002 + + 3783.86 REAL 28.406861 + 3783.86 IMAGINARY 0.010009 + 3783.86 TOTAL 28.416870 + + Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.raman_0007-0009_nblock Writing modecounter= 3 Showing rminfo: (start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,normal , 20.00000000) -rminfo( 1)=( 1591.47987321, 0.83470974, 0.00054843, 0.83525817) -rminfo( 2)=( 3680.25081452, 115.55528657, 0.04068287, 115.59596944) -rminfo( 3)=( 3783.90724801,259395.20044743, 88.72887079,259483.92931821) +rminfo( 1)=( 1591.50355320, 0.83486088, 0.00054855, 0.83540943) +rminfo( 2)=( 3680.21084179, 115.55593697, 0.04068209, 115.59661905) +rminfo( 3)=( 3783.85869559, 28.40686131, 0.01000883, 28.41687015) - Raman scattering data written to ./h2o_raman_3.normal - - - Task times cpu: 53.8s wall: 54.9s - - - NWChem Input Module - ------------------- + Raman scattering data written to /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.normal + Task times cpu: 360.4s wall: 482.8s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2489,12 +5612,11 @@ rminfo( 3)=( 3783.90724801,259395.20044743, 88.72887079,259483.92931821) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 992 992 5.02e+05 1.52e+04 1.23e+05 236 0 0 -number of processes/call 1.16e+00 2.20e+00 1.19e+00 2.31e+00 0.00e+00 -bytes total: 5.96e+08 2.01e+07 2.84e+08 1.72e+06 0.00e+00 0.00e+00 -bytes remote: 4.72e+08 8.31e+06 2.34e+08 -1.77e+06 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1168000 bytes - +calls: 6797 6797 3.52e+06 1.60e+06 8.42e+05 4430 0 3766 +number of processes/call 1.15e+00 1.09e+00 1.19e+00 2.64e+00 0.00e+00 +bytes total: 4.98e+09 1.52e+08 2.10e+09 1.52e+07 0.00e+00 3.01e+04 +bytes remote: 4.06e+09 5.11e+07 1.77e+09 -3.30e+07 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1740160 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2510,6 +5632,13 @@ MA usage statistics: maximum total M-bytes 2 114 + NWChem Input Module + ------------------- + + + + + CITATION -------- Please cite the following reference when publishing @@ -2527,17 +5656,18 @@ MA usage statistics: ---------------------- 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, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, - J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, 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. 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, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. - Total times cpu: 76.1s wall: 80.1s + Total times cpu: 386.2s wall: 517.0s diff --git a/QA/tests/h2o_raman_4/h2o_raman_4.out b/QA/tests/h2o_raman_4/h2o_raman_4.out index 6e11a6ee35..abe76be176 100644 --- a/QA/tests/h2o_raman_4/h2o_raman_4.out +++ b/QA/tests/h2o_raman_4/h2o_raman_4.out @@ -1,17 +1,18 @@ +All connections between all procs tested: SUCCESS argument 1 = h2o_raman_4.nw - Northwest Computational Chemistry Package (NWChem) 6.1.1 - -------------------------------------------------------- + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2012 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -36,18 +37,18 @@ Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Wed Feb 20 14:50:19 2013 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/../bin/LINUX64/nwchem + date = Fri Jun 21 02:40:44 2013 - compiled = Wed_Feb_20_13:26:14_2013 - source = /home/niri/nwchem/nwchem-dev + compiled = Thu_Jun_20_21:48:15_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17 nwchem branch = Development - nwchem revision = 23521 - ga revision = 10143 + nwchem revision = 24322 + ga revision = 10386 input = h2o_raman_4.nw prefix = h2o_raman_4. - data base = ./h2o_raman_4.db + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.db status = startup nproc = 4 time left = -1s @@ -68,8 +69,8 @@ Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir @@ -167,7 +168,7 @@ library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (spherical) ----- @@ -295,7 +296,8 @@ Variables with the same non-blank name are constrained to be equal - Using old Hessian from previous optimization + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 @@ -421,9 +423,9 @@ Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 36822 + Max. records in memory = 7 Max. recs in file = 7245 Memory utilization after 1st SCF pass: @@ -432,26 +434,25 @@ convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4209090805 -8.55D+01 6.82D-03 4.71D-01 1.0 - d= 0,ls=0.0,diis 2 -76.3451351881 7.58D-02 3.89D-03 1.31D+00 1.8 - d= 0,ls=0.0,diis 3 -76.4635023684 -1.18D-01 5.50D-04 3.25D-02 2.6 - Resetting Diis - d= 0,ls=0.0,diis 4 -76.4659494777 -2.45D-03 8.92D-05 8.00D-04 3.4 - d= 0,ls=0.0,diis 5 -76.4660251828 -7.57D-05 2.79D-05 8.01D-06 4.1 - d= 0,ls=0.0,diis 6 -76.4660231371 2.05D-06 1.69D-05 3.43D-05 4.9 - d= 0,ls=0.0,diis 7 -76.4660260219 -2.88D-06 1.19D-06 1.04D-07 5.7 - d= 0,ls=0.0,diis 8 -76.4660260295 -7.66D-09 3.32D-07 8.00D-09 6.5 + d= 0,ls=0.0,diis 1 -76.4209090805 -8.55D+01 6.82D-03 4.71D-01 1.1 + d= 0,ls=0.0,diis 2 -76.3451351969 7.58D-02 3.89D-03 1.31D+00 1.9 + d= 0,ls=0.0,diis 3 -76.4635023673 -1.18D-01 5.50D-04 3.25D-02 2.7 + d= 0,ls=0.0,diis 4 -76.4659494766 -2.45D-03 8.92D-05 8.00D-04 3.3 + d= 0,ls=0.0,diis 5 -76.4660251828 -7.57D-05 1.50D-05 8.01D-06 3.8 + d= 0,ls=0.0,diis 6 -76.4660260201 -8.37D-07 2.27D-06 1.17D-07 4.7 + d= 0,ls=0.0,diis 7 -76.4660260302 -1.01D-08 1.58D-07 1.26D-09 5.6 + d= 0,ls=0.0,diis 8 -76.4660260303 -1.21D-10 1.35D-08 4.86D-12 6.2 - Total DFT energy = -76.466026029519 - One electron energy = -122.861923768647 - Coulomb energy = 46.594202967606 - Exchange-Corr. energy = -9.317746611029 + Total DFT energy = -76.466026030302 + One electron energy = -122.862097983979 + Coulomb energy = 46.594399687800 + Exchange-Corr. energy = -9.317769116675 Nuclear repulsion energy = 9.119441382552 - Numeric. integr. density = 10.000001897362 + Numeric. integr. density = 10.000001897403 - Total iterative time = 6.2s + Total iterative time = 6.0s @@ -459,204 +460,204 @@ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878098D+01 - MO Center= 1.1D-13, -1.9D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 3.5D-13, 2.2D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974179 1 O s - Vector 2 Occ=2.000000D+00 E=-9.339666D-01 - MO Center= 3.8D-11, -2.8D-17, -8.7D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.339673D-01 + MO Center= 3.1D-10, 6.9D-13, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481521 1 O s 4 0.277365 1 O s - Vector 3 Occ=2.000000D+00 E=-4.850115D-01 - MO Center= -3.6D-11, -1.7D-16, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.850122D-01 + MO Center= -1.9D-10, 2.0D-13, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.324514 1 O px 6 0.301665 1 O px - 48 0.228414 2 H s 71 -0.228414 3 H s + 48 0.228415 2 H s 71 -0.228415 3 H s - Vector 4 Occ=2.000000D+00 E=-3.479934D-01 - MO Center= 3.2D-11, -6.3D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.479937D-01 + MO Center= 1.3D-10, 7.1D-13, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359026 1 O pz 4 0.347781 1 O s + 11 0.359025 1 O pz 4 0.347780 1 O s 8 0.320073 1 O pz 14 0.204348 1 O pz 2 0.201613 1 O s 48 -0.176063 2 H s 71 -0.176063 3 H s - Vector 5 Occ=2.000000D+00 E=-2.701041D-01 - MO Center= 1.2D-11, 7.3D-16, 7.2D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.701046D-01 + MO Center= 7.6D-11, -8.0D-13, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428090 1 O py 7 0.364992 1 O py 13 0.323481 1 O py - Vector 6 Occ=0.000000D+00 E=-3.172467D-02 - MO Center= -8.6D-09, -2.9D-15, -7.8D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.172497D-02 + MO Center= 2.4D-09, 2.8D-12, -7.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.491132 1 O s 50 -0.467854 2 H s - 73 -0.467854 3 H s 4 0.368244 1 O s - 49 -0.354416 2 H s 72 -0.354416 3 H s - 14 -0.191309 1 O pz + 5 0.491133 1 O s 50 -0.467854 2 H s + 73 -0.467854 3 H s 4 0.368247 1 O s + 49 -0.354418 2 H s 72 -0.354418 3 H s + 14 -0.191310 1 O pz - Vector 7 Occ=0.000000D+00 E= 1.551622D-02 - MO Center= -5.0D-09, -5.6D-16, -7.6D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.551591D-02 + MO Center= -2.6D-09, 4.4D-13, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.668853 2 H s 73 -2.668853 3 H s - 49 0.814372 2 H s 72 -0.814372 3 H s - 15 -0.648789 1 O px 12 -0.342803 1 O px - 48 0.159536 2 H s 71 -0.159536 3 H s + 50 2.668862 2 H s 73 -2.668862 3 H s + 49 0.814387 2 H s 72 -0.814387 3 H s + 15 -0.648799 1 O px 12 -0.342808 1 O px + 48 0.159539 2 H s 71 -0.159539 3 H s - Vector 8 Occ=0.000000D+00 E= 6.650123D-02 - MO Center= -6.7D-09, -8.3D-15, -5.4D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.650085D-02 + MO Center= 3.3D-09, -4.3D-12, -5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.427488 1 O s 49 -2.151187 2 H s - 72 -2.151187 3 H s 4 1.380798 1 O s - 17 -1.153841 1 O pz 50 -1.018075 2 H s - 73 -1.018075 3 H s 57 0.679096 2 H px - 80 -0.679096 3 H px 59 -0.544364 2 H pz + 5 5.427495 1 O s 49 -2.151189 2 H s + 72 -2.151189 3 H s 4 1.380804 1 O s + 17 -1.153835 1 O pz 50 -1.018077 2 H s + 73 -1.018077 3 H s 57 0.679097 2 H px + 80 -0.679097 3 H px 59 -0.544366 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.413810D-02 - MO Center= 5.1D-10, 1.1D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.413783D-02 + MO Center= 5.0D-10, 7.6D-12, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.498971 1 O py 58 -0.313569 2 H py - 81 -0.313569 3 H py + 16 1.498969 1 O py 58 -0.313568 2 H py + 81 -0.313568 3 H py - Vector 10 Occ=0.000000D+00 E= 9.929863D-02 - MO Center= -4.9D-08, -5.2D-15, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.929854D-02 + MO Center= 1.0D-08, 2.0D-12, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.444638 1 O pz 49 0.507808 2 H s - 72 0.507808 3 H s 5 0.413563 1 O s - 50 -0.378812 2 H s 73 -0.378812 3 H s - 59 -0.331000 2 H pz 82 -0.331000 3 H pz - 4 0.309103 1 O s 57 0.300300 2 H px + 17 1.444642 1 O pz 49 0.507814 2 H s + 72 0.507814 3 H s 5 0.413544 1 O s + 50 -0.378808 2 H s 73 -0.378808 3 H s + 59 -0.330998 2 H pz 82 -0.330998 3 H pz + 4 0.309097 1 O s 57 0.300298 2 H px - Vector 11 Occ=0.000000D+00 E= 1.022256D-01 - MO Center= 6.7D-08, -2.4D-15, -8.3D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.022251D-01 + MO Center= -1.3D-08, 5.7D-13, -8.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.940555 2 H s 73 -2.940555 3 H s - 49 2.206958 2 H s 72 -2.206958 3 H s - 15 -1.598311 1 O px 57 -0.939765 2 H px - 80 -0.939765 3 H px 59 0.927590 2 H pz - 82 -0.927590 3 H pz 12 -0.565437 1 O px + 50 2.940552 2 H s 73 -2.940552 3 H s + 49 2.206957 2 H s 72 -2.206957 3 H s + 15 -1.598312 1 O px 57 -0.939764 2 H px + 80 -0.939764 3 H px 59 0.927590 2 H pz + 82 -0.927590 3 H pz 12 -0.565438 1 O px Vector 12 Occ=0.000000D+00 E= 1.479623D-01 - MO Center= 5.2D-10, 6.2D-15, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.3D-10, 7.9D-13, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.196865 1 O px 49 -2.806827 2 H s - 72 2.806827 3 H s 50 -2.144387 2 H s - 73 2.144387 3 H s 12 1.398485 1 O px + 15 3.196865 1 O px 49 -2.806830 2 H s + 72 2.806830 3 H s 50 -2.144384 2 H s + 73 2.144384 3 H s 12 1.398485 1 O px 48 -0.949065 2 H s 71 0.949065 3 H s - 31 0.583777 1 O d 1 + 31 0.583776 1 O d 1 - Vector 13 Occ=0.000000D+00 E= 1.686731D-01 - MO Center= 7.1D-10, 6.7D-16, -1.9D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.686730D-01 + MO Center= 1.6D-10, -1.8D-12, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.369592 1 O s 49 -1.626880 2 H s - 72 -1.626880 3 H s 59 -0.986317 2 H pz - 82 -0.986317 3 H pz 57 -0.634403 2 H px - 80 0.634403 3 H px 17 0.466297 1 O pz - 4 0.437170 1 O s 30 -0.427723 1 O d 0 + 5 3.369602 1 O s 49 -1.626885 2 H s + 72 -1.626885 3 H s 59 -0.986314 2 H pz + 82 -0.986314 3 H pz 57 -0.634402 2 H px + 80 0.634402 3 H px 17 0.466293 1 O pz + 4 0.437173 1 O s 30 -0.427721 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.915050D-01 - MO Center= -7.6D-10, -8.4D-15, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.915048D-01 + MO Center= 1.2D-09, -8.8D-14, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.596936 2 H py 81 -1.596936 3 H py - 28 -0.473640 1 O d -2 55 0.235063 2 H py + 58 1.596935 2 H py 81 -1.596935 3 H py + 28 -0.473639 1 O d -2 55 0.235063 2 H py 78 -0.235063 3 H py 65 -0.186953 2 H d -2 88 -0.186953 3 H d -2 66 0.168551 2 H d -1 89 -0.168551 3 H d -1 - Vector 15 Occ=0.000000D+00 E= 2.138480D-01 - MO Center= 1.4D-10, 9.1D-15, -2.7D-01, r^2= 6.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.138476D-01 + MO Center= -1.6D-09, -1.0D-11, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.986270 1 O py 58 -1.727291 2 H py - 81 -1.727291 3 H py 13 1.509213 1 O py + 16 1.986271 1 O py 58 -1.727290 2 H py + 81 -1.727290 3 H py 13 1.509212 1 O py 29 -0.399224 1 O d -1 55 -0.278141 2 H py 78 -0.278141 3 H py 65 0.247567 2 H d -2 88 -0.247567 3 H d -2 - Vector 16 Occ=0.000000D+00 E= 2.159434D-01 - MO Center= 6.7D-10, -9.4D-15, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.159430D-01 + MO Center= -2.8D-10, 5.9D-12, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.572019 1 O s 49 -3.849437 2 H s - 72 -3.849437 3 H s 17 -2.512367 1 O pz - 14 -2.019315 1 O pz 4 1.482858 1 O s - 48 -1.100028 2 H s 71 -1.100028 3 H s + 5 7.572020 1 O s 49 -3.849437 2 H s + 72 -3.849437 3 H s 17 -2.512368 1 O pz + 14 -2.019315 1 O pz 4 1.482861 1 O s + 48 -1.100027 2 H s 71 -1.100027 3 H s 59 0.640329 2 H pz 82 0.640329 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.085505D-01 - MO Center= 9.8D-13, 1.5D-15, -3.0D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.085504D-01 + MO Center= -6.9D-10, -6.0D-13, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.126602 2 H px 80 4.126602 3 H px - 15 -3.422141 1 O px 49 -3.385574 2 H s - 72 3.385574 3 H s 59 1.768727 2 H pz - 82 -1.768727 3 H pz 12 -1.195536 1 O px - 50 0.836359 2 H s 73 -0.836359 3 H s + 57 4.126608 2 H px 80 4.126608 3 H px + 15 -3.422136 1 O px 49 -3.385593 2 H s + 72 3.385593 3 H s 59 1.768722 2 H pz + 82 -1.768722 3 H pz 12 -1.195530 1 O px + 50 0.836354 2 H s 73 -0.836354 3 H s - Vector 18 Occ=0.000000D+00 E= 3.141725D-01 - MO Center= -1.0D-08, -6.3D-15, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.141721D-01 + MO Center= 1.3D-08, 6.9D-13, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.824781 1 O s 49 -4.955280 2 H s - 72 -4.955280 3 H s 4 4.157590 1 O s - 57 2.084039 2 H px 80 -2.084039 3 H px - 59 -1.803962 2 H pz 82 -1.803962 3 H pz - 50 -0.754805 2 H s 73 -0.754805 3 H s + 5 8.824770 1 O s 49 -4.955274 2 H s + 72 -4.955274 3 H s 4 4.157586 1 O s + 57 2.084038 2 H px 80 -2.084038 3 H px + 59 -1.803963 2 H pz 82 -1.803963 3 H pz + 50 -0.754804 2 H s 73 -0.754804 3 H s - Vector 19 Occ=0.000000D+00 E= 3.264320D-01 - MO Center= 1.1D-08, -2.5D-15, -9.1D-01, r^2= 7.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.264317D-01 + MO Center= -1.3D-08, 1.1D-13, -9.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.979645 2 H s 72 -7.979645 3 H s - 57 -3.017560 2 H px 80 -3.017560 3 H px - 59 2.190322 2 H pz 82 -2.190322 3 H pz - 50 2.038068 2 H s 73 -2.038068 3 H s - 15 -1.992020 1 O px 12 -1.675601 1 O px + 49 7.979626 2 H s 72 -7.979626 3 H s + 57 -3.017551 2 H px 80 -3.017551 3 H px + 59 2.190324 2 H pz 82 -2.190324 3 H pz + 50 2.038065 2 H s 73 -2.038065 3 H s + 15 -1.992020 1 O px 12 -1.675598 1 O px - Vector 20 Occ=0.000000D+00 E= 4.550071D-01 - MO Center= 6.5D-10, -6.3D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.550070D-01 + MO Center= 3.4D-10, 2.5D-13, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.787785 2 H s 72 -9.787785 3 H s - 12 -3.657142 1 O px 15 -3.016789 1 O px + 49 9.787791 2 H s 72 -9.787791 3 H s + 12 -3.657142 1 O px 15 -3.016793 1 O px 57 -2.481838 2 H px 80 -2.481838 3 H px - 31 -1.976177 1 O d 1 48 1.961324 2 H s - 71 -1.961324 3 H s 50 1.505698 2 H s + 31 -1.976175 1 O d 1 48 1.961322 2 H s + 71 -1.961322 3 H s 50 1.505700 2 H s - Vector 21 Occ=0.000000D+00 E= 4.962264D-01 - MO Center= -2.8D-10, -1.8D-14, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.962259D-01 + MO Center= 3.6D-10, 7.0D-13, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.837977 1 O s 49 -4.358382 2 H s - 72 -4.358382 3 H s 4 1.570928 1 O s - 32 1.212727 1 O d 2 59 -1.104487 2 H pz - 82 -1.104487 3 H pz 17 -0.916072 1 O pz - 30 -0.902318 1 O d 0 14 0.872049 1 O pz + 5 6.837980 1 O s 49 -4.358384 2 H s + 72 -4.358384 3 H s 4 1.570924 1 O s + 32 1.212725 1 O d 2 59 -1.104487 2 H pz + 82 -1.104487 3 H pz 17 -0.916073 1 O pz + 30 -0.902317 1 O d 0 14 0.872050 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.448296D-01 - MO Center= 2.4D-10, 4.0D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.448294D-01 + MO Center= 1.8D-10, 4.0D-13, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.125819 1 O s 49 -1.979597 2 H s - 72 -1.979597 3 H s 14 -1.963452 1 O pz - 17 -1.892944 1 O pz 30 1.613649 1 O d 0 + 5 3.125830 1 O s 49 -1.979604 2 H s + 72 -1.979604 3 H s 14 -1.963457 1 O pz + 17 -1.892946 1 O pz 30 1.613648 1 O d 0 59 1.018440 2 H pz 82 1.018440 3 H pz - 4 0.967064 1 O s 57 0.603689 2 H px + 4 0.967071 1 O s 57 0.603691 2 H px center of mass @@ -678,12 +679,12 @@ 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 -0.712867 -0.356433 -0.356433 0.000000 + 1 0 0 1 -0.712863 -0.356432 -0.356432 0.000000 - 2 2 0 0 -3.386309 -3.752192 -3.752192 4.118075 + 2 2 0 0 -3.386308 -3.752191 -3.752191 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 0 2 0 -5.836454 -2.918227 -2.918227 0.000000 + 2 0 2 0 -5.836453 -2.918226 -2.918226 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.836459 -3.433149 -3.433149 2.029839 @@ -707,20 +708,20 @@ atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.225269 0.000000 0.000000 -0.005672 - 2 H 1.434935 0.000000 -0.901075 -0.005253 0.000000 0.002836 - 3 H -1.434935 0.000000 -0.901075 0.005253 0.000000 0.002836 + 2 H 1.434935 0.000000 -0.901075 -0.005254 0.000000 0.002836 + 3 H -1.434935 0.000000 -0.901075 0.005254 0.000000 0.002836 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 2.35 | + | CPU | 0.00 | 2.53 | ---------------------------------------- - | WALL | 0.00 | 2.39 | + | WALL | 0.01 | 2.62 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 11.4 +@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 13.1 @@ -812,12 +813,12 @@ TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 9.4 - Time prior to 1st pass: 9.4 + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 36822 + Max. records in memory = 7 Max. recs in file = 7235 Memory utilization after 1st SCF pass: @@ -826,22 +827,21 @@ TDDFT h2o BP86/aug-cc-pVTZ convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660788797 -8.55D+01 1.48D-04 2.61D-04 10.3 - Resetting Diis - d= 0,ls=0.0,diis 2 -76.4660894538 -1.06D-05 5.95D-05 1.10D-04 11.1 - d= 0,ls=0.0,diis 3 -76.4660902023 -7.49D-07 9.22D-05 1.03D-04 11.9 - d= 0,ls=0.0,diis 4 -76.4660622060 2.80D-05 6.21D-05 4.37D-04 12.7 - d= 0,ls=0.0,diis 5 -76.4660987117 -3.65D-05 2.81D-07 6.01D-09 13.4 - d= 0,ls=0.0,diis 6 -76.4660987123 -5.93D-10 3.02D-08 6.34D-11 14.2 + d= 0,ls=0.0,diis 1 -76.4660413621 -8.55D+01 2.13D-04 5.52D-04 10.1 + d= 0,ls=0.0,diis 2 -76.4660632123 -2.19D-05 8.76D-05 2.38D-04 10.9 + d= 0,ls=0.0,diis 3 -76.4660648700 -1.66D-06 4.59D-05 2.22D-04 11.8 + d= 0,ls=0.0,diis 4 -76.4660831635 -1.83D-05 3.16D-06 7.75D-07 12.4 + d= 0,ls=0.0,diis 5 -76.4660832337 -7.02D-08 3.49D-07 1.06D-08 13.2 + d= 0,ls=0.0,diis 6 -76.4660832347 -1.03D-09 1.38D-08 9.63D-12 14.1 - Total DFT energy = -76.466098712282 - One electron energy = -122.760628101574 - Coulomb energy = 46.544703360452 - Exchange-Corr. energy = -9.312010453077 - Nuclear repulsion energy = 9.061836481918 + Total DFT energy = -76.466083234742 + One electron energy = -122.715623573799 + Coulomb energy = 46.522775086455 + Exchange-Corr. energy = -9.309455874775 + Nuclear repulsion energy = 9.036221127376 - Numeric. integr. density = 10.000002304712 + Numeric. integr. density = 10.000002457006 Total iterative time = 4.8s @@ -850,216 +850,216 @@ TDDFT h2o BP86/aug-cc-pVTZ DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878181D+01 - MO Center= 1.8D-10, 8.2D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878214D+01 + MO Center= -5.3D-10, 7.2D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974029 1 O s + 1 0.973964 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312486D-01 - MO Center= 3.4D-10, -9.0D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.299922D-01 + MO Center= -1.0D-09, 1.7D-16, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482514 1 O s 4 0.280708 1 O s + 2 0.482989 1 O s 4 0.282226 1 O s - Vector 3 Occ=2.000000D+00 E=-4.836025D-01 - MO Center= -1.4D-10, 9.9D-17, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.831361D-01 + MO Center= 4.2D-10, 8.4D-17, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325180 1 O px 6 0.301028 1 O px - 48 0.226177 2 H s 71 -0.226177 3 H s + 9 0.325417 1 O px 6 0.300717 1 O px + 48 0.225249 2 H s 71 -0.225249 3 H s - Vector 4 Occ=2.000000D+00 E=-3.469929D-01 - MO Center= 1.3D-10, -2.1D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.463817D-01 + MO Center= -3.8D-10, 3.1D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359358 1 O pz 4 0.345339 1 O s - 8 0.320013 1 O pz 14 0.205941 1 O pz - 2 0.200345 1 O s 48 -0.175484 2 H s - 71 -0.175484 3 H s + 11 0.359603 1 O pz 4 0.344100 1 O s + 8 0.320055 1 O pz 14 0.206803 1 O pz + 2 0.199619 1 O s 48 -0.175150 2 H s + 71 -0.175150 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695749D-01 - MO Center= 1.8D-10, 6.1D-16, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.693241D-01 + MO Center= -5.4D-10, -5.4D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428231 1 O py 7 0.365061 1 O py - 13 0.324391 1 O py + 10 0.428288 1 O py 7 0.365089 1 O py + 13 0.324788 1 O py - Vector 6 Occ=0.000000D+00 E=-3.238752D-02 - MO Center= -1.8D-09, 1.9D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.268044D-02 + MO Center= 5.4D-09, -8.3D-15, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.479372 1 O s 50 -0.462584 2 H s - 73 -0.462584 3 H s 4 0.365467 1 O s - 49 -0.353034 2 H s 72 -0.353034 3 H s - 14 -0.191702 1 O pz 2 0.150950 1 O s + 5 0.474686 1 O s 50 -0.460282 2 H s + 73 -0.460282 3 H s 4 0.364473 1 O s + 49 -0.352734 2 H s 72 -0.352734 3 H s + 14 -0.191694 1 O pz 2 0.151681 1 O s - Vector 7 Occ=0.000000D+00 E= 1.513689D-02 - MO Center= 4.7D-09, 2.1D-15, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.495628D-02 + MO Center= -1.4D-08, -2.8D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.631021 2 H s 73 -2.631021 3 H s - 49 0.801568 2 H s 72 -0.801568 3 H s - 15 -0.643300 1 O px 12 -0.340484 1 O px - 48 0.158205 2 H s 71 -0.158205 3 H s + 50 2.612716 2 H s 73 -2.612716 3 H s + 49 0.795707 2 H s 72 -0.795707 3 H s + 15 -0.641016 1 O px 12 -0.339606 1 O px + 48 0.157658 2 H s 71 -0.157658 3 H s - Vector 8 Occ=0.000000D+00 E= 6.597572D-02 - MO Center= -1.8D-08, -1.7D-15, -6.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.574366D-02 + MO Center= 5.3D-08, -2.4D-15, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.387426 1 O s 49 -2.123107 2 H s - 72 -2.123107 3 H s 4 1.365987 1 O s - 17 -1.132790 1 O pz 50 -1.022057 2 H s - 73 -1.022057 3 H s 57 0.685050 2 H px - 80 -0.685050 3 H px 59 -0.542878 2 H pz + 5 5.370085 1 O s 49 -2.110737 2 H s + 72 -2.110737 3 H s 4 1.359686 1 O s + 17 -1.122883 1 O pz 50 -1.023913 2 H s + 73 -1.023913 3 H s 57 0.688523 2 H px + 80 -0.688523 3 H px 59 -0.541246 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.420438D-02 - MO Center= -6.2D-11, 1.1D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.422570D-02 + MO Center= 1.8D-10, 1.3D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.493574 1 O py 58 -0.308981 2 H py - 81 -0.308981 3 H py + 16 1.491757 1 O py 58 -0.307444 2 H py + 81 -0.307444 3 H py - Vector 10 Occ=0.000000D+00 E= 9.889184D-02 - MO Center= 1.9D-08, -1.1D-14, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.868144D-02 + MO Center= -6.7D-08, -5.2D-15, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.459916 1 O pz 49 0.567365 2 H s - 72 0.567365 3 H s 50 -0.362032 2 H s - 73 -0.362032 3 H s 59 -0.310551 2 H pz - 82 -0.310550 3 H pz 57 0.283670 2 H px - 80 -0.283670 3 H px 5 0.279660 1 O s + 17 1.467255 1 O pz 49 0.594714 2 H s + 72 0.594714 3 H s 50 -0.354001 2 H s + 73 -0.354001 3 H s 59 -0.301349 2 H pz + 82 -0.301349 3 H pz 57 0.275734 2 H px + 80 -0.275734 3 H px 4 0.251059 1 O s - Vector 11 Occ=0.000000D+00 E= 1.008263D-01 - MO Center= -3.5D-09, 1.1D-15, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.002086D-01 + MO Center= 2.1D-08, 1.3D-15, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.903183 2 H s 73 -2.903183 3 H s - 49 2.121776 2 H s 72 -2.121776 3 H s - 15 -1.559716 1 O px 57 -0.924494 2 H px - 80 -0.924494 3 H px 59 0.910699 2 H pz - 82 -0.910699 3 H pz 12 -0.545278 1 O px + 50 2.887615 2 H s 73 -2.887615 3 H s + 49 2.085433 2 H s 72 -2.085433 3 H s + 15 -1.546318 1 O px 57 -0.917097 2 H px + 80 -0.917097 3 H px 59 0.903016 2 H pz + 82 -0.903016 3 H pz 12 -0.538022 1 O px - Vector 12 Occ=0.000000D+00 E= 1.477628D-01 - MO Center= -7.5D-09, 5.7D-15, 6.4D-01, r^2= 8.8D+00 + Vector 12 Occ=0.000000D+00 E= 1.477023D-01 + MO Center= 2.2D-08, 6.9D-15, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.207336 1 O px 49 -2.834608 2 H s - 72 2.834608 3 H s 50 -2.154029 2 H s - 73 2.154029 3 H s 12 1.388554 1 O px - 48 -0.939442 2 H s 71 0.939442 3 H s - 31 0.578941 1 O d 1 + 15 3.211003 1 O px 49 -2.844879 2 H s + 72 2.844879 3 H s 50 -2.154571 2 H s + 73 2.154571 3 H s 12 1.384824 1 O px + 48 -0.935707 2 H s 71 0.935707 3 H s + 31 0.577224 1 O d 1 - Vector 13 Occ=0.000000D+00 E= 1.680341D-01 - MO Center= -8.3D-09, -1.6D-15, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.677130D-01 + MO Center= 2.5D-08, -2.0D-15, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.428418 1 O s 49 -1.642639 2 H s - 72 -1.642639 3 H s 59 -0.987781 2 H pz - 82 -0.987781 3 H pz 57 -0.613275 2 H px - 80 0.613275 3 H px 17 0.459910 1 O pz - 4 0.439977 1 O s 30 -0.424488 1 O d 0 + 5 3.468321 1 O s 49 -1.655475 2 H s + 72 -1.655475 3 H s 59 -0.988225 2 H pz + 82 -0.988225 3 H pz 57 -0.601719 2 H px + 80 0.601719 3 H px 17 0.454876 1 O pz + 4 0.444475 1 O s 30 -0.422397 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910976D-01 - MO Center= -1.1D-09, -1.2D-14, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.908806D-01 + MO Center= 3.3D-09, -5.3D-15, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.582591 2 H py 81 -1.582591 3 H py - 28 -0.471469 1 O d -2 55 0.230373 2 H py - 78 -0.230373 3 H py 65 -0.185160 2 H d -2 - 88 -0.185160 3 H d -2 66 0.167085 2 H d -1 - 89 -0.167085 3 H d -1 + 58 1.575598 2 H py 81 -1.575598 3 H py + 28 -0.470898 1 O d -2 55 0.228424 2 H py + 78 -0.228424 3 H py 65 -0.184356 2 H d -2 + 88 -0.184356 3 H d -2 66 0.166365 2 H d -1 + 89 -0.166365 3 H d -1 - Vector 15 Occ=0.000000D+00 E= 2.137914D-01 - MO Center= 1.4D-09, 3.8D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138537D-01 + MO Center= -4.1D-09, 1.8D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.983406 1 O py 58 -1.721444 2 H py - 81 -1.721444 3 H py 13 1.488042 1 O py - 29 -0.395577 1 O d -1 55 -0.271781 2 H py - 78 -0.271781 3 H py 65 0.246773 2 H d -2 - 88 -0.246773 3 H d -2 + 16 1.983094 1 O py 58 -1.719757 2 H py + 81 -1.719757 3 H py 13 1.479191 1 O py + 29 -0.393702 1 O d -1 55 -0.268968 2 H py + 78 -0.268968 3 H py 65 0.246688 2 H d -2 + 88 -0.246688 3 H d -2 - Vector 16 Occ=0.000000D+00 E= 2.156719D-01 - MO Center= 1.1D-08, -3.7D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.156112D-01 + MO Center= -3.2D-08, -1.3D-14, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.582549 1 O s 49 -3.854327 2 H s - 72 -3.854327 3 H s 17 -2.512894 1 O pz - 14 -2.001673 1 O pz 4 1.473107 1 O s - 48 -1.078572 2 H s 71 -1.078572 3 H s - 59 0.632003 2 H pz 82 0.632002 3 H pz + 5 7.583261 1 O s 49 -3.855146 2 H s + 72 -3.855145 3 H s 17 -2.513751 1 O pz + 14 -1.994179 1 O pz 4 1.469430 1 O s + 48 -1.068222 2 H s 71 -1.068221 3 H s + 59 0.631100 2 H pz 82 0.631100 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.080110D-01 - MO Center= 1.3D-07, 1.3D-16, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.077501D-01 + MO Center= -4.1D-07, -4.9D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.037760 2 H px 80 4.037758 3 H px - 15 -3.416567 1 O px 49 -3.179509 2 H s - 72 3.179505 3 H s 59 1.760594 2 H pz - 82 -1.760595 3 H pz 12 -1.195779 1 O px - 50 0.832089 2 H s 73 -0.832089 3 H s + 57 3.987596 2 H px 80 3.987600 3 H px + 15 -3.419630 1 O px 49 -3.060454 2 H s + 72 3.060464 3 H s 59 1.760175 2 H pz + 82 -1.760172 3 H pz 12 -1.198502 1 O px + 50 0.835142 2 H s 73 -0.835141 3 H s - Vector 18 Occ=0.000000D+00 E= 3.127673D-01 - MO Center= -1.9D-07, -2.1D-16, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.121412D-01 + MO Center= 5.8D-07, -1.9D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.719035 1 O s 49 -4.882875 2 H s - 72 -4.882877 3 H s 4 4.136499 1 O s - 57 2.085403 2 H px 80 -2.085405 3 H px - 59 -1.792249 2 H pz 82 -1.792248 3 H pz - 50 -0.752232 2 H s 73 -0.752231 3 H s + 5 8.670227 1 O s 49 -4.849687 2 H s + 72 -4.849681 3 H s 4 4.128243 1 O s + 57 2.087234 2 H px 80 -2.087226 3 H px + 59 -1.785236 2 H pz 82 -1.785239 3 H pz + 50 -0.750973 2 H s 73 -0.750975 3 H s - Vector 19 Occ=0.000000D+00 E= 3.247740D-01 - MO Center= 6.1D-08, 1.4D-15, -9.1D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.240693D-01 + MO Center= -1.8D-07, -3.4D-16, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.807779 2 H s 72 -7.807779 3 H s - 57 -2.996399 2 H px 80 -2.996399 3 H px - 59 2.161825 2 H pz 82 -2.161825 3 H pz - 50 2.016988 2 H s 73 -2.016988 3 H s - 15 -1.961755 1 O px 12 -1.658584 1 O px + 49 7.737067 2 H s 72 -7.737068 3 H s + 57 -2.995707 2 H px 80 -2.995707 3 H px + 59 2.143751 2 H pz 82 -2.143751 3 H pz + 50 2.005772 2 H s 73 -2.005772 3 H s + 15 -1.943175 1 O px 12 -1.649512 1 O px - Vector 20 Occ=0.000000D+00 E= 4.552491D-01 - MO Center= -1.9D-08, 3.1D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.553791D-01 + MO Center= 5.6D-08, 7.7D-16, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.679837 2 H s 72 -9.679836 3 H s - 12 -3.624725 1 O px 15 -3.030567 1 O px - 57 -2.465350 2 H px 80 -2.465350 3 H px - 31 -1.958843 1 O d 1 48 1.918338 2 H s - 71 -1.918338 3 H s 50 1.501179 2 H s + 49 9.618988 2 H s 72 -9.618989 3 H s + 12 -3.613936 1 O px 15 -3.037920 1 O px + 57 -2.452982 2 H px 80 -2.452982 3 H px + 31 -1.953276 1 O d 1 48 1.901980 2 H s + 71 -1.901980 3 H s 50 1.497828 2 H s - Vector 21 Occ=0.000000D+00 E= 4.951061D-01 - MO Center= 9.5D-09, -9.6D-16, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.944955D-01 + MO Center= -2.7D-08, -2.2D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.937152 1 O s 49 -4.423520 2 H s - 72 -4.423521 3 H s 4 1.568411 1 O s - 32 1.195242 1 O d 2 59 -1.121072 2 H pz - 82 -1.121072 3 H pz 17 -0.929639 1 O pz - 30 -0.899953 1 O d 0 14 0.870355 1 O pz + 5 6.995230 1 O s 49 -4.460651 2 H s + 72 -4.460650 3 H s 4 1.574263 1 O s + 32 1.186815 1 O d 2 59 -1.128876 2 H pz + 82 -1.128876 3 H pz 17 -0.936584 1 O pz + 30 -0.897166 1 O d 0 14 0.865872 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450153D-01 - MO Center= 6.4D-09, 3.4D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.451787D-01 + MO Center= -1.9D-08, -2.4D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.145283 1 O s 49 -1.994838 2 H s - 72 -1.994838 3 H s 14 -1.957390 1 O pz - 17 -1.892464 1 O pz 30 1.610575 1 O d 0 - 59 1.010284 2 H pz 82 1.010284 3 H pz - 4 0.991511 1 O s 57 0.612269 2 H px + 5 3.139134 1 O s 49 -1.992376 2 H s + 72 -1.992376 3 H s 14 -1.951359 1 O pz + 17 -1.890137 1 O pz 30 1.607841 1 O d 0 + 59 1.008637 2 H pz 82 1.008637 3 H pz + 4 0.997262 1 O s 57 0.614244 2 H px center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10062028 + x = 0.00000000 y = 0.00000000 z = 0.10059264 moments of inertia (a.u.) ------------------ - 2.281202297796 0.000000000000 -0.000000001394 - 0.000000000000 6.504257776040 0.000000000000 - -0.000000001394 0.000000000000 4.223055478244 + 2.281000936726 0.000000000000 0.000000004151 + 0.000000000000 6.541958071885 0.000000000000 + 0.000000004151 0.000000000000 4.260957135159 Multipole analysis of the density --------------------------------- @@ -1070,18 +1070,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 -0.711569 -0.361699 -0.361699 0.011829 + 1 0 0 1 -0.710460 -0.361028 -0.361028 0.011597 - 2 2 0 0 -3.367295 -3.778781 -3.778781 4.190267 + 2 2 0 0 -3.355875 -3.791874 -3.791874 4.227874 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 -5.847630 -2.923815 -2.923815 0.000000 + 2 0 2 0 -5.852722 -2.926361 -2.926361 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.849406 -3.444203 -3.444203 2.038999 + 2 0 0 2 -4.856445 -3.447632 -3.447632 2.038819 Line search: - step= 1.00 grad=-1.5D-04 hess= 7.3D-05 energy= -76.466099 mode=accept - new step= 1.00 predicted energy= -76.466099 + step= 1.00 grad=-2.1D-04 hess= 1.6D-04 energy= -76.466083 mode=downhill + new step= 0.68 predicted energy= -76.466099 -------- Step 1 @@ -1095,9 +1095,9 @@ TDDFT h2o BP86/aug-cc-pVTZ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.12010131 - 2 H 1.0000 0.76596160 0.00000000 -0.47727530 - 3 H 1.0000 -0.76596160 0.00000000 -0.47727530 + 1 O 8.0000 0.00000000 0.00000000 0.11981191 + 2 H 1.0000 0.76619470 0.00000000 -0.47713060 + 3 H 1.0000 -0.76619470 0.00000000 -0.47713060 Atomic Mass ----------- @@ -1106,75 +1106,13 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0618364819 + Effective nuclear repulsion energy (a.u.) 9.0624764656 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000023 0.0000000000 0.0118293944 - - - NWChem DFT Module - ----------------- - - - TDDFT h2o BP86/aug-cc-pVTZ - - - - The DFT is already converged - - Total DFT energy = -76.466098712282 - - - - NWChem DFT Gradient Module - -------------------------- - - - TDDFT h2o BP86/aug-cc-pVTZ - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.226959 0.000000 0.000000 0.000243 - 2 H 1.447458 0.000000 -0.901920 0.000013 0.000000 -0.000121 - 3 H -1.447458 0.000000 -0.901920 -0.000013 0.000000 -0.000121 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 2.36 | - ---------------------------------------- - | WALL | 0.00 | 2.36 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.46609871 -7.3D-05 0.00009 0.00009 0.00595 0.01254 19.8 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.97137 0.00009 - 2 Stretch 1 3 0.97137 0.00009 - 3 Bend 2 1 3 104.09837 -0.00009 + -0.0000000047 0.0000000000 0.0080012488 NWChem DFT Module @@ -1252,12 +1190,12 @@ TDDFT h2o BP86/aug-cc-pVTZ TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 17.2 - Time prior to 1st pass: 17.2 + Time after variat. SCF: 14.1 + Time prior to 1st pass: 14.1 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 36822 + Max. records in memory = 7 Max. recs in file = 7245 Memory utilization after 1st SCF pass: @@ -1266,237 +1204,239 @@ TDDFT h2o BP86/aug-cc-pVTZ convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660987286 -8.55D+01 6.77D-06 5.42D-07 18.0 - Resetting Diis - d= 0,ls=0.0,diis 2 -76.4660987900 -6.14D-08 7.86D-07 2.25D-08 18.7 - d= 0,ls=0.0,diis 3 -76.4660987912 -1.26D-09 5.87D-07 6.39D-09 19.5 + d= 0,ls=0.0,diis 1 -76.4660947356 -8.55D+01 6.70D-05 5.39D-05 15.0 + d= 0,ls=0.0,diis 2 -76.4660966580 -1.92D-06 2.79D-05 2.54D-05 15.8 + d= 0,ls=0.0,diis 3 -76.4660970350 -3.77D-07 1.43D-05 2.14D-05 16.6 + d= 0,ls=0.0,diis 4 -76.4660988032 -1.77D-06 9.98D-07 7.87D-08 17.5 + d= 0,ls=0.0,diis 5 -76.4660987885 1.47D-08 1.10D-07 1.04D-09 18.4 + d= 0,ls=0.0,diis 6 -76.4660987886 -1.01D-10 3.68D-09 6.60D-13 19.4 - Total DFT energy = -76.466098791240 - One electron energy = -122.762560256548 - Coulomb energy = 46.545784825017 - Exchange-Corr. energy = -9.312122858480 - Nuclear repulsion energy = 9.062799498772 + Total DFT energy = -76.466098788589 + One electron energy = -122.761897427649 + Coulomb energy = 46.545401800330 + Exchange-Corr. energy = -9.312079626827 + Nuclear repulsion energy = 9.062476465558 - Numeric. integr. density = 10.000002304501 + Numeric. integr. density = 10.000002306187 - Total iterative time = 2.4s + Total iterative time = 5.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878175D+01 - MO Center= 1.5D-10, -4.6D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878177D+01 + MO Center= -3.6D-10, -1.0D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974031 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312520D-01 - MO Center= 2.8D-10, -2.1D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.312436D-01 + MO Center= -6.8D-10, -3.1D-17, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482519 1 O s 4 0.280678 1 O s + 2 0.482527 1 O s 4 0.280698 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837408D-01 - MO Center= -1.2D-10, -3.5D-18, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.837315D-01 + MO Center= 2.9D-10, 9.4D-18, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325126 1 O px 6 0.301016 1 O px - 48 0.226260 2 H s 71 -0.226260 3 H s + 9 0.325136 1 O px 6 0.301017 1 O px + 48 0.226241 2 H s 71 -0.226241 3 H s - Vector 4 Occ=2.000000D+00 E=-3.468828D-01 - MO Center= 1.1D-10, 7.0D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.468925D-01 + MO Center= -2.6D-10, 1.6D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359418 1 O pz 4 0.345290 1 O s - 8 0.320059 1 O pz 14 0.206026 1 O pz - 2 0.200258 1 O s 48 -0.175444 2 H s - 71 -0.175444 3 H s + 11 0.359422 1 O pz 4 0.345274 1 O s + 8 0.320061 1 O pz 14 0.206029 1 O pz + 2 0.200251 1 O s 48 -0.175442 2 H s + 71 -0.175442 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695658D-01 - MO Center= 1.5D-10, -6.2D-16, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695710D-01 + MO Center= -3.7D-10, -2.1D-17, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428223 1 O py 7 0.365054 1 O py - 13 0.324372 1 O py + 10 0.428227 1 O py 7 0.365057 1 O py + 13 0.324375 1 O py - Vector 6 Occ=0.000000D+00 E=-3.236720D-02 - MO Center= -1.6D-09, -4.9D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237131D-02 + MO Center= 3.7D-09, -6.9D-15, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480017 1 O s 50 -0.462753 2 H s - 73 -0.462753 3 H s 4 0.365699 1 O s - 49 -0.353274 2 H s 72 -0.353274 3 H s - 14 -0.191578 1 O pz 2 0.150959 1 O s + 5 0.479938 1 O s 50 -0.462720 2 H s + 73 -0.462720 3 H s 4 0.365679 1 O s + 49 -0.353263 2 H s 72 -0.353263 3 H s + 14 -0.191584 1 O pz 2 0.150968 1 O s - Vector 7 Occ=0.000000D+00 E= 1.513927D-02 - MO Center= 4.0D-09, 2.4D-16, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.513718D-02 + MO Center= -9.6D-09, -6.3D-16, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.630711 2 H s 73 -2.630711 3 H s - 49 0.801625 2 H s 72 -0.801625 3 H s - 15 -0.643564 1 O px 12 -0.340647 1 O px - 48 0.158250 2 H s 71 -0.158250 3 H s + 50 2.630530 2 H s 73 -2.630530 3 H s + 49 0.801558 2 H s 72 -0.801558 3 H s + 15 -0.643514 1 O px 12 -0.340624 1 O px + 48 0.158241 2 H s 71 -0.158241 3 H s - Vector 8 Occ=0.000000D+00 E= 6.599335D-02 - MO Center= -1.5D-08, -7.9D-15, -6.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.598967D-02 + MO Center= 3.6D-08, 4.5D-15, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389340 1 O s 49 -2.124106 2 H s - 72 -2.124106 3 H s 4 1.366754 1 O s - 17 -1.132932 1 O pz 50 -1.022103 2 H s - 73 -1.022103 3 H s 57 0.685667 2 H px - 80 -0.685667 3 H px 59 -0.542349 2 H pz + 5 5.389022 1 O s 49 -2.123919 2 H s + 72 -2.123919 3 H s 4 1.366631 1 O s + 17 -1.132851 1 O pz 50 -1.022110 2 H s + 73 -1.022110 3 H s 57 0.685660 2 H px + 80 -0.685660 3 H px 59 -0.542355 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.419868D-02 - MO Center= -5.7D-11, 1.6D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.419808D-02 + MO Center= 1.3D-10, -8.3D-15, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494099 1 O py 58 -0.309431 2 H py - 81 -0.309431 3 H py + 16 1.494050 1 O py 58 -0.309390 2 H py + 81 -0.309390 3 H py - Vector 10 Occ=0.000000D+00 E= 9.888026D-02 - MO Center= 1.5D-08, -5.5D-15, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.887753D-02 + MO Center= -3.7D-08, -7.7D-16, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.460035 1 O pz 49 0.566918 2 H s - 72 0.566918 3 H s 50 -0.362018 2 H s - 73 -0.362018 3 H s 59 -0.310868 2 H pz - 82 -0.310868 3 H pz 57 0.283749 2 H px - 80 -0.283749 3 H px 5 0.279942 1 O s + 17 1.460070 1 O pz 49 0.567132 2 H s + 72 0.567132 3 H s 50 -0.361964 2 H s + 73 -0.361964 3 H s 59 -0.310776 2 H pz + 82 -0.310776 3 H pz 57 0.283672 2 H px + 80 -0.283672 3 H px 5 0.279488 1 O s - Vector 11 Occ=0.000000D+00 E= 1.008609D-01 - MO Center= -2.5D-09, 3.4D-16, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.008517D-01 + MO Center= 6.5D-09, -8.2D-16, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.904107 2 H s 73 -2.904107 3 H s - 49 2.123660 2 H s 72 -2.123660 3 H s - 15 -1.562670 1 O px 57 -0.924363 2 H px - 80 -0.924363 3 H px 59 0.910870 2 H pz - 82 -0.910870 3 H pz 12 -0.546669 1 O px + 50 2.903892 2 H s 73 -2.903892 3 H s + 49 2.123153 2 H s 72 -2.123153 3 H s + 15 -1.562342 1 O px 57 -0.924290 2 H px + 80 -0.924290 3 H px 59 0.910770 2 H pz + 82 -0.910770 3 H pz 12 -0.546506 1 O px - Vector 12 Occ=0.000000D+00 E= 1.477850D-01 - MO Center= -6.3D-09, -5.5D-16, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.477820D-01 + MO Center= 1.5D-08, -5.7D-16, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206778 1 O px 49 -2.833501 2 H s - 72 2.833501 3 H s 50 -2.151681 2 H s - 73 2.151681 3 H s 12 1.389438 1 O px - 48 -0.940206 2 H s 71 0.940206 3 H s - 31 0.579394 1 O d 1 + 15 3.206850 1 O px 49 -2.833647 2 H s + 72 2.833648 3 H s 50 -2.151834 2 H s + 73 2.151834 3 H s 12 1.389336 1 O px + 48 -0.940113 2 H s 71 0.940113 3 H s + 31 0.579342 1 O d 1 - Vector 13 Occ=0.000000D+00 E= 1.680177D-01 - MO Center= -7.0D-09, 3.7D-17, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.680154D-01 + MO Center= 1.7D-08, 5.9D-15, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437311 1 O s 49 -1.646624 2 H s - 72 -1.646624 3 H s 59 -0.987637 2 H pz - 82 -0.987637 3 H pz 57 -0.612139 2 H px - 80 0.612139 3 H px 17 0.458454 1 O pz - 4 0.442269 1 O s 30 -0.424104 1 O d 0 + 5 3.437251 1 O s 49 -1.646560 2 H s + 72 -1.646561 3 H s 59 -0.987649 2 H pz + 82 -0.987649 3 H pz 57 -0.612086 2 H px + 80 0.612086 3 H px 17 0.458450 1 O pz + 4 0.442183 1 O s 30 -0.424103 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910802D-01 - MO Center= -9.6D-10, -2.5D-15, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.910792D-01 + MO Center= 2.3D-09, 3.9D-15, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.582382 2 H py 81 -1.582382 3 H py - 28 -0.471815 1 O d -2 55 0.230544 2 H py - 78 -0.230544 3 H py 65 -0.185190 2 H d -2 - 88 -0.185190 3 H d -2 66 0.167067 2 H d -1 - 89 -0.167067 3 H d -1 + 58 1.582323 2 H py 81 -1.582323 3 H py + 28 -0.471786 1 O d -2 55 0.230512 2 H py + 78 -0.230512 3 H py 65 -0.185180 2 H d -2 + 88 -0.185180 3 H d -2 66 0.167062 2 H d -1 + 89 -0.167062 3 H d -1 - Vector 15 Occ=0.000000D+00 E= 2.138529D-01 - MO Center= 1.2D-09, -4.0D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138497D-01 + MO Center= -2.8D-09, -5.2D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984152 1 O py 58 -1.722217 2 H py - 81 -1.722217 3 H py 13 1.488879 1 O py - 29 -0.395494 1 O d -1 55 -0.271915 2 H py - 78 -0.271915 3 H py 65 0.246998 2 H d -2 - 88 -0.246998 3 H d -2 + 16 1.984100 1 O py 58 -1.722151 2 H py + 81 -1.722151 3 H py 13 1.488733 1 O py + 29 -0.395478 1 O d -1 55 -0.271877 2 H py + 78 -0.271877 3 H py 65 0.246982 2 H d -2 + 88 -0.246982 3 H d -2 - Vector 16 Occ=0.000000D+00 E= 2.157197D-01 - MO Center= 9.0D-09, 4.0D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.157152D-01 + MO Center= -2.2D-08, 5.6D-14, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579675 1 O s 49 -3.853335 2 H s - 72 -3.853335 3 H s 17 -2.513345 1 O pz - 14 -2.002270 1 O pz 4 1.473699 1 O s - 48 -1.078363 2 H s 71 -1.078363 3 H s - 59 0.634137 2 H pz 82 0.634137 3 H pz + 5 7.579816 1 O s 49 -3.853388 2 H s + 72 -3.853387 3 H s 17 -2.513338 1 O pz + 14 -2.002142 1 O pz 4 1.473602 1 O s + 48 -1.078257 2 H s 71 -1.078256 3 H s + 59 0.634004 2 H pz 82 0.634004 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.080048D-01 - MO Center= 1.1D-07, -4.7D-17, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.080028D-01 + MO Center= -2.7D-07, -4.3D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.032328 2 H px 80 4.032327 3 H px - 15 -3.420195 1 O px 49 -3.163957 2 H s - 72 3.163954 3 H s 59 1.762490 2 H pz - 82 -1.762491 3 H pz 12 -1.197679 1 O px - 50 0.835097 2 H s 73 -0.835097 3 H s + 57 4.032125 2 H px 80 4.032128 3 H px + 15 -3.420015 1 O px 49 -3.163629 2 H s + 72 3.163635 3 H s 59 1.762388 2 H pz + 82 -1.762386 3 H pz 12 -1.197607 1 O px + 50 0.834956 2 H s 73 -0.834956 3 H s - Vector 18 Occ=0.000000D+00 E= 3.127939D-01 - MO Center= -1.6D-07, -2.4D-15, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.127859D-01 + MO Center= 3.8D-07, -1.9D-16, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.720133 1 O s 49 -4.883794 2 H s - 72 -4.883795 3 H s 4 4.138158 1 O s - 57 2.086438 2 H px 80 -2.086440 3 H px - 59 -1.791253 2 H pz 82 -1.791252 3 H pz - 50 -0.752219 2 H s 73 -0.752218 3 H s + 5 8.719573 1 O s 49 -4.883405 2 H s + 72 -4.883401 3 H s 4 4.137977 1 O s + 57 2.086399 2 H px 80 -2.086394 3 H px + 59 -1.791239 2 H pz 82 -1.791241 3 H pz + 50 -0.752206 2 H s 73 -0.752207 3 H s - Vector 19 Occ=0.000000D+00 E= 3.248269D-01 - MO Center= 5.1D-08, 1.3D-15, -9.1D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.248154D-01 + MO Center= -1.2D-07, -7.6D-16, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.813180 2 H s 72 -7.813180 3 H s - 57 -3.001749 2 H px 80 -3.001749 3 H px - 59 2.158956 2 H pz 82 -2.158956 3 H pz - 50 2.016158 2 H s 73 -2.016158 3 H s - 15 -1.959534 1 O px 12 -1.658027 1 O px + 49 7.812150 2 H s 72 -7.812150 3 H s + 57 -3.001442 2 H px 80 -3.001442 3 H px + 59 2.158936 2 H pz 82 -2.158937 3 H pz + 50 2.016100 2 H s 73 -2.016100 3 H s + 15 -1.959468 1 O px 12 -1.657962 1 O px - Vector 20 Occ=0.000000D+00 E= 4.552606D-01 - MO Center= -1.6D-08, 3.9D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.552601D-01 + MO Center= 3.9D-08, -2.1D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.672154 2 H s 72 -9.672153 3 H s - 12 -3.627955 1 O px 15 -3.031248 1 O px - 57 -2.462016 2 H px 80 -2.462016 3 H px - 31 -1.960714 1 O d 1 48 1.921182 2 H s - 71 -1.921182 3 H s 50 1.500384 2 H s + 49 9.671971 2 H s 72 -9.671971 3 H s + 12 -3.627642 1 O px 15 -3.031274 1 O px + 57 -2.462086 2 H px 80 -2.462086 3 H px + 31 -1.960554 1 O d 1 48 1.920849 2 H s + 71 -1.920849 3 H s 50 1.500396 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950407D-01 - MO Center= 8.0D-09, -5.4D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.950389D-01 + MO Center= -1.9D-08, -2.0D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945325 1 O s 49 -4.428169 2 H s - 72 -4.428169 3 H s 4 1.572811 1 O s - 32 1.195070 1 O d 2 59 -1.121206 2 H pz - 82 -1.121206 3 H pz 17 -0.929969 1 O pz - 30 -0.898944 1 O d 0 14 0.868327 1 O pz + 5 6.945443 1 O s 49 -4.428278 2 H s + 72 -4.428278 3 H s 4 1.572622 1 O s + 32 1.195002 1 O d 2 59 -1.121261 2 H pz + 82 -1.121261 3 H pz 17 -0.930047 1 O pz + 30 -0.898956 1 O d 0 14 0.868374 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450682D-01 - MO Center= 5.4D-09, -1.3D-16, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450654D-01 + MO Center= -1.3D-08, -2.1D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.135254 1 O s 49 -1.988549 2 H s - 72 -1.988549 3 H s 14 -1.955549 1 O pz - 17 -1.891131 1 O pz 30 1.609784 1 O d 0 - 59 1.011829 2 H pz 82 1.011829 3 H pz - 4 0.987944 1 O s 57 0.610921 2 H px + 5 3.135590 1 O s 49 -1.988778 2 H s + 72 -1.988778 3 H s 14 -1.955563 1 O pz + 17 -1.891164 1 O pz 30 1.609826 1 O d 0 + 59 1.011741 2 H pz 82 1.011741 3 H pz + 4 0.988117 1 O s 57 0.611012 2 H px center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10013512 + x = 0.00000000 y = 0.00000000 z = 0.10016521 moments of inertia (a.u.) ------------------ - 2.277669090224 0.000000000000 -0.000000001172 - 0.000000000000 6.503054163192 0.000000000000 - -0.000000001172 0.000000000000 4.225385072968 + 2.277888159748 0.000000000000 0.000000002831 + 0.000000000000 6.503514452407 0.000000000000 + 0.000000002831 0.000000000000 4.225626292659 Multipole analysis of the density --------------------------------- @@ -1507,62 +1447,14 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 -0.711159 -0.359453 -0.359453 0.007748 + 1 0 0 1 -0.711234 -0.359618 -0.359618 0.008001 - 2 2 0 0 -3.365729 -3.779154 -3.779154 4.192578 + 2 2 0 0 -3.365608 -3.779213 -3.779213 4.192817 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 -5.847592 -2.923796 -2.923796 0.000000 + 2 0 2 0 -5.847566 -2.923783 -2.923783 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.850174 -3.443004 -3.443004 2.035833 - - Line search: - step= 1.00 grad=-2.0D-07 hess= 1.2D-07 energy= -76.466099 mode=accept - new step= 1.00 predicted energy= -76.466099 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11979277 - 2 H 1.0000 0.76617283 0.00000000 -0.47712103 - 3 H 1.0000 -0.76617283 0.00000000 -0.47712103 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.0627994988 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000020 0.0000000000 0.0077481045 - - - NWChem DFT Module - ----------------- - - - TDDFT h2o BP86/aug-cc-pVTZ - - - - The DFT is already converged - - Total DFT energy = -76.466098791240 + 2 0 0 2 -4.850107 -3.443068 -3.443068 2.036029 @@ -1583,21 +1475,456 @@ TDDFT h2o BP86/aug-cc-pVTZ atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.226376 0.000000 0.000000 0.000018 - 2 H 1.447857 0.000000 -0.901628 -0.000002 0.000000 -0.000009 - 3 H -1.447857 0.000000 -0.901628 0.000002 0.000000 -0.000009 + 1 O 0.000000 0.000000 0.226412 0.000000 0.000000 0.000060 + 2 H 1.447898 0.000000 -0.901646 0.000025 0.000000 -0.000030 + 3 H -1.447898 0.000000 -0.901646 -0.000025 0.000000 -0.000030 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 2.35 | + | CPU | 0.01 | 2.61 | ---------------------------------------- - | WALL | 0.00 | 2.37 | + | WALL | 0.00 | 2.62 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -7.9D-08 0.00001 0.00001 0.00030 0.00058 25.7 +@ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 28.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.97128 0.00004 + 2 Stretch 1 3 0.97128 0.00004 + 3 Bend 2 1 3 104.15567 -0.00001 + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 10.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 22.6 + Time prior to 1st pass: 22.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13017841 + Stack Space remaining (MW): 13.11 13106626 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660987911 -8.55D+01 1.32D-06 1.75D-08 23.4 + d= 0,ls=0.0,diis 2 -76.4660987926 -1.51D-09 3.18D-07 2.73D-09 24.3 + + + Total DFT energy = -76.466098792590 + One electron energy = -122.762684266196 + Coulomb energy = 46.545862157867 + Exchange-Corr. energy = -9.312132265728 + Nuclear repulsion energy = 9.062855581468 + + Numeric. integr. density = 10.000002304602 + + Total iterative time = 1.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878175D+01 + MO Center= -7.7D-11, 4.8D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974032 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.312504D-01 + MO Center= -1.7D-10, -1.9D-16, -8.4D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482522 1 O s 4 0.280680 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.837516D-01 + MO Center= 7.9D-11, -5.7D-17, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325124 1 O px 6 0.301016 1 O px + 48 0.226262 2 H s 71 -0.226262 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.468786D-01 + MO Center= -7.0D-11, 8.4D-17, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359427 1 O pz 4 0.345280 1 O s + 8 0.320066 1 O pz 14 0.206034 1 O pz + 2 0.200245 1 O s 48 -0.175440 2 H s + 71 -0.175440 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.695671D-01 + MO Center= -8.6D-11, 9.0D-16, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428223 1 O py 7 0.365055 1 O py + 13 0.324371 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.236468D-02 + MO Center= 6.0D-10, -2.3D-15, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.480099 1 O s 50 -0.462773 2 H s + 73 -0.462773 3 H s 4 0.365725 1 O s + 49 -0.353307 2 H s 72 -0.353307 3 H s + 14 -0.191567 1 O pz 2 0.150961 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.513959D-02 + MO Center= -1.9D-09, -3.1D-15, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.630672 2 H s 73 -2.630672 3 H s + 49 0.801623 2 H s 72 -0.801623 3 H s + 15 -0.643579 1 O px 12 -0.340656 1 O px + 48 0.158251 2 H s 71 -0.158251 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.599518D-02 + MO Center= 7.6D-09, 2.0D-14, -6.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.389489 1 O s 49 -2.124195 2 H s + 72 -2.124195 3 H s 4 1.366806 1 O s + 17 -1.132979 1 O pz 50 -1.022097 2 H s + 73 -1.022097 3 H s 57 0.685721 2 H px + 80 -0.685721 3 H px 59 -0.542294 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.419781D-02 + MO Center= -2.5D-11, 7.7D-15, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.494151 1 O py 58 -0.309476 2 H py + 81 -0.309476 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.887826D-02 + MO Center= -9.3D-09, -1.8D-14, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.460017 1 O pz 49 0.566798 2 H s + 72 0.566798 3 H s 50 -0.362042 2 H s + 73 -0.362042 3 H s 59 -0.310915 2 H pz + 82 -0.310915 3 H pz 57 0.283761 2 H px + 80 -0.283761 3 H px 5 0.280149 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.008637D-01 + MO Center= 2.7D-09, -2.8D-16, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.904173 2 H s 73 -2.904173 3 H s + 49 2.123801 2 H s 72 -2.123801 3 H s + 15 -1.562911 1 O px 57 -0.924350 2 H px + 80 -0.924350 3 H px 59 0.910874 2 H pz + 82 -0.910874 3 H pz 12 -0.546783 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477860D-01 + MO Center= 3.4D-09, 1.1D-14, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.206731 1 O px 49 -2.833380 2 H s + 72 2.833380 3 H s 50 -2.151478 2 H s + 73 2.151478 3 H s 12 1.389496 1 O px + 48 -0.940257 2 H s 71 0.940257 3 H s + 31 0.579424 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680165D-01 + MO Center= 3.7D-09, -1.5D-15, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.438152 1 O s 49 -1.647014 2 H s + 72 -1.647014 3 H s 59 -0.987626 2 H pz + 82 -0.987626 3 H pz 57 -0.612032 2 H px + 80 0.612032 3 H px 17 0.458287 1 O pz + 4 0.442469 1 O s 30 -0.424069 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.910792D-01 + MO Center= 4.4D-10, -1.6D-14, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.582360 2 H py 81 -1.582360 3 H py + 28 -0.471843 1 O d -2 55 0.230555 2 H py + 78 -0.230555 3 H py 65 -0.185192 2 H d -2 + 88 -0.185192 3 H d -2 66 0.167067 2 H d -1 + 89 -0.167067 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.138588D-01 + MO Center= -5.0D-10, 1.8D-13, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.984206 1 O py 58 -1.722279 2 H py + 81 -1.722279 3 H py 13 1.488941 1 O py + 29 -0.395484 1 O d -1 55 -0.271924 2 H py + 78 -0.271924 3 H py 65 0.247016 2 H d -2 + 88 -0.247016 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.157235D-01 + MO Center= -4.7D-09, -1.8D-13, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.579372 1 O s 49 -3.853227 2 H s + 72 -3.853227 3 H s 17 -2.513391 1 O pz + 14 -2.002301 1 O pz 4 1.473712 1 O s + 48 -1.078325 2 H s 71 -1.078325 3 H s + 59 0.634325 2 H pz 82 0.634326 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.080045D-01 + MO Center= -5.8D-08, 1.4D-15, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.031831 2 H px 80 4.031831 3 H px + 15 -3.420498 1 O px 49 -3.162555 2 H s + 72 3.162556 3 H s 59 1.762654 2 H pz + 82 -1.762654 3 H pz 12 -1.197847 1 O px + 50 0.835350 2 H s 73 -0.835350 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.127968D-01 + MO Center= 8.2D-08, 7.4D-15, -8.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.720222 1 O s 49 -4.883872 2 H s + 72 -4.883871 3 H s 4 4.138308 1 O s + 57 2.086532 2 H px 80 -2.086531 3 H px + 59 -1.791161 2 H pz 82 -1.791161 3 H pz + 50 -0.752216 2 H s 73 -0.752217 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.248310D-01 + MO Center= -2.6D-08, 3.1D-15, -9.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.813608 2 H s 72 -7.813608 3 H s + 57 -3.002205 2 H px 80 -3.002205 3 H px + 59 2.158704 2 H pz 82 -2.158704 3 H pz + 50 2.016088 2 H s 73 -2.016088 3 H s + 15 -1.959345 1 O px 12 -1.657984 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552613D-01 + MO Center= 8.4D-09, 6.8D-15, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.671425 2 H s 72 -9.671425 3 H s + 12 -3.628209 1 O px 15 -3.031297 1 O px + 57 -2.461718 2 H px 80 -2.461718 3 H px + 31 -1.960879 1 O d 1 48 1.921414 2 H s + 71 -1.921414 3 H s 50 1.500308 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950364D-01 + MO Center= -4.2D-09, 2.0D-15, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.946074 1 O s 49 -4.428599 2 H s + 72 -4.428599 3 H s 4 1.573213 1 O s + 32 1.195059 1 O d 2 59 -1.121207 2 H pz + 82 -1.121207 3 H pz 17 -0.930028 1 O pz + 30 -0.898837 1 O d 0 14 0.868119 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450725D-01 + MO Center= -2.9D-09, 6.9D-15, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.134191 1 O s 49 -1.987888 2 H s + 72 -1.987889 3 H s 14 -1.955349 1 O pz + 17 -1.890991 1 O pz 30 1.609738 1 O d 0 + 59 1.011979 2 H pz 82 1.011979 3 H pz + 4 0.987542 1 O s 57 0.610797 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.277381949964 0.000000000000 0.000000000608 + 0.000000000000 6.502988861384 0.000000000000 + 0.000000000608 0.000000000000 4.225606911421 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711178 -0.359297 -0.359297 0.007416 + + 2 2 0 0 -3.365545 -3.779172 -3.779172 4.192798 + 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 -5.847559 -2.923779 -2.923779 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850198 -3.442887 -3.442887 2.035576 + + Line search: + step= 1.00 grad=-7.7D-09 hess= 3.7D-09 energy= -76.466099 mode=accept + new step= 1.00 predicted energy= -76.466099 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.11976769 + 2 H 1.0000 0.76619295 0.00000000 -0.47710849 + 3 H 1.0000 -0.76619295 0.00000000 -0.47710849 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0628555815 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000010 0.0000000000 0.0074162831 + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + + The DFT is already converged + + Total DFT energy = -76.466098792590 + + + + NWChem DFT Gradient Module + -------------------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.226328 0.000000 0.000000 0.000006 + 2 H 1.447895 0.000000 -0.901604 0.000002 0.000000 -0.000003 + 3 H -1.447895 0.000000 -0.901604 -0.000002 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 2.60 | + ---------------------------------------- + | WALL | 0.00 | 2.61 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 33.3 ok ok ok ok @@ -1609,9 +1936,9 @@ TDDFT h2o BP86/aug-cc-pVTZ Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.97125 0.00000 - 2 Stretch 1 3 0.97125 0.00000 - 3 Bend 2 1 3 104.15675 -0.00001 + 1 Stretch 1 2 0.97124 0.00000 + 2 Stretch 1 3 0.97124 0.00000 + 3 Bend 2 1 3 104.16171 0.00000 ---------------------- @@ -1621,7 +1948,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -7.9D-08 0.00001 0.00001 0.00030 0.00058 25.7 +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 33.3 ok ok ok ok @@ -1633,9 +1960,9 @@ TDDFT h2o BP86/aug-cc-pVTZ Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.97125 0.00000 - 2 Stretch 1 3 0.97125 0.00000 - 3 Bend 2 1 3 104.15675 -0.00001 + 1 Stretch 1 2 0.97124 0.00000 + 2 Stretch 1 3 0.97124 0.00000 + 3 Bend 2 1 3 104.16171 0.00000 @@ -1646,9 +1973,9 @@ TDDFT h2o BP86/aug-cc-pVTZ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11979277 - 2 H 1.0000 0.76617283 0.00000000 -0.47712103 - 3 H 1.0000 -0.76617283 0.00000000 -0.47712103 + 1 O 8.0000 0.00000000 0.00000000 0.11976769 + 2 H 1.0000 0.76619295 0.00000000 -0.47710849 + 3 H 1.0000 -0.76619295 0.00000000 -0.47710849 Atomic Mass ----------- @@ -1657,13 +1984,13 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0627994988 + Effective nuclear repulsion energy (a.u.) 9.0628555815 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000020 0.0000000000 0.0077481045 + -0.0000000010 0.0000000000 0.0074162831 Final and change from initial internal coordinates @@ -1678,17 +2005,17 @@ TDDFT h2o BP86/aug-cc-pVTZ Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.97125 0.00593 - 2 Stretch 1 3 0.97125 0.00593 - 3 Bend 2 1 3 104.15675 0.41661 + 1 Stretch 1 2 0.97124 0.00592 + 2 Stretch 1 3 0.97124 0.00592 + 3 Bend 2 1 3 104.16171 0.42157 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.83540 | 0.97125 - 3 H | 1 O | 1.83540 | 0.97125 + 2 H | 1 O | 1.83538 | 0.97124 + 3 H | 1 O | 1.83538 | 0.97124 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -1708,7 +2035,7 @@ TDDFT h2o BP86/aug-cc-pVTZ - Task times cpu: 22.4s wall: 24.5s + Task times cpu: 27.4s wall: 32.3s NWChem Input Module @@ -1805,12 +2132,12 @@ TDDFT h2o BP86/aug-cc-pVTZ TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 22.5 - Time prior to 1st pass: 22.5 + Time after variat. SCF: 27.5 + Time prior to 1st pass: 27.5 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 36822 + Max. records in memory = 12 Max. recs in file = 7245 Memory utilization after 1st SCF pass: @@ -1819,21 +2146,20 @@ TDDFT h2o BP86/aug-cc-pVTZ convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660924914 -8.55D+01 1.03D-06 1.16D-08 23.5 - Resetting Diis - d= 0,ls=0.0,diis 2 -76.4660924886 2.82D-09 6.48D-07 4.53D-08 24.5 - d= 0,ls=0.0,diis 3 -76.4660924924 -3.80D-09 6.12D-08 1.19D-10 25.5 + d= 0,ls=0.0,diis 1 -76.4660924934 -8.55D+01 5.93D-07 3.41D-09 28.6 + d= 0,ls=0.0,diis 2 -76.4660924926 8.27D-10 3.47D-07 1.33D-08 29.7 + d= 0,ls=0.0,diis 3 -76.4660924937 -1.10D-09 1.59D-08 1.21D-11 30.7 - Total DFT energy = -76.466092492419 - One electron energy = -122.762449163612 - Coulomb energy = 46.545659855589 - Exchange-Corr. energy = -9.312102683168 - Nuclear repulsion energy = 9.062799498772 + Total DFT energy = -76.466092493711 + One electron energy = -122.762568931594 + Coulomb energy = 46.545731009594 + Exchange-Corr. energy = -9.312110153179 + Nuclear repulsion energy = 9.062855581468 - Numeric. integr. density = 10.000000000660 + Numeric. integr. density = 10.000000000532 - Total iterative time = 3.1s + Total iterative time = 3.2s @@ -1841,215 +2167,215 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878177D+01 - MO Center= 1.5D-10, 2.4D-13, 1.2D-01, r^2= 1.5D-02 + MO Center= -7.6D-11, 2.2D-13, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974031 1 O s + 1 0.974032 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312583D-01 - MO Center= 4.5D-10, 6.1D-11, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.312562D-01 + MO Center= 3.3D-12, 5.6D-11, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482523 1 O s 4 0.280684 1 O s + 2 0.482524 1 O s 4 0.280683 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837457D-01 - MO Center= -2.5D-10, -2.3D-11, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.837557D-01 + MO Center= -5.3D-11, -2.5D-11, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325131 1 O px 6 0.301019 1 O px - 48 0.226253 2 H s 71 -0.226253 3 H s + 9 0.325127 1 O px 6 0.301018 1 O px + 48 0.226259 2 H s 71 -0.226259 3 H s - Vector 4 Occ=2.000000D+00 E=-3.468929D-01 - MO Center= -8.3D-11, -3.6D-10, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.468834D-01 + MO Center= -2.6D-10, -3.7D-10, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359423 1 O pz 4 0.345280 1 O s - 8 0.320064 1 O pz 14 0.206025 1 O pz - 2 0.200253 1 O s 48 -0.175441 2 H s - 71 -0.175441 3 H s + 11 0.359429 1 O pz 4 0.345274 1 O s + 8 0.320068 1 O pz 14 0.206033 1 O pz + 2 0.200244 1 O s 48 -0.175438 2 H s + 71 -0.175438 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695752D-01 - MO Center= 6.0D-11, -8.9D-11, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695736D-01 + MO Center= -1.7D-10, -8.1D-11, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428226 1 O py 7 0.365058 1 O py - 13 0.324369 1 O py + 10 0.428225 1 O py 7 0.365057 1 O py + 13 0.324368 1 O py - Vector 6 Occ=0.000000D+00 E=-3.237289D-02 - MO Center= 2.3D-09, 2.2D-09, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237113D-02 + MO Center= 4.4D-09, 2.2D-09, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.481337 1 O s 50 -0.462934 2 H s - 73 -0.462934 3 H s 4 0.366207 1 O s - 49 -0.353887 2 H s 72 -0.353887 3 H s - 14 -0.191746 1 O pz 2 0.150944 1 O s + 5 0.481394 1 O s 50 -0.462949 2 H s + 73 -0.462949 3 H s 4 0.366227 1 O s + 49 -0.353909 2 H s 72 -0.353909 3 H s + 14 -0.191736 1 O pz 2 0.150945 1 O s - Vector 7 Occ=0.000000D+00 E= 1.509549D-02 - MO Center= -2.7D-10, 2.5D-10, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.509566D-02 + MO Center= -6.2D-09, 2.4D-10, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.633181 2 H s 73 -2.633181 3 H s + 50 2.633144 2 H s 73 -2.633144 3 H s 49 0.805015 2 H s 72 -0.805015 3 H s - 15 -0.645788 1 O px 12 -0.341995 1 O px - 48 0.158952 2 H s 71 -0.158952 3 H s + 15 -0.645808 1 O px 12 -0.342008 1 O px + 48 0.158955 2 H s 71 -0.158955 3 H s - Vector 8 Occ=0.000000D+00 E= 6.596550D-02 - MO Center= -1.2D-08, 2.8D-09, -6.7D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.596699D-02 + MO Center= 1.0D-08, 2.7D-09, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.391263 1 O s 49 -2.124983 2 H s - 72 -2.124983 3 H s 4 1.367652 1 O s - 17 -1.132797 1 O pz 50 -1.022263 2 H s - 73 -1.022263 3 H s 57 0.685963 2 H px - 80 -0.685963 3 H px 59 -0.542632 2 H pz + 5 5.391413 1 O s 49 -2.125060 2 H s + 72 -2.125060 3 H s 4 1.367710 1 O s + 17 -1.132810 1 O pz 50 -1.022267 2 H s + 73 -1.022267 3 H s 57 0.686017 2 H px + 80 -0.686017 3 H px 59 -0.542587 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.419738D-02 - MO Center= 1.7D-09, -5.7D-09, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.419700D-02 + MO Center= 1.8D-09, -5.7D-09, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494098 1 O py 58 -0.309431 2 H py - 81 -0.309431 3 H py + 16 1.494142 1 O py 58 -0.309468 2 H py + 81 -0.309468 3 H py - Vector 10 Occ=0.000000D+00 E= 9.887556D-02 - MO Center= 5.6D-08, 7.3D-09, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.887440D-02 + MO Center= 3.1D-08, 7.3D-09, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.460217 1 O pz 49 0.567001 2 H s - 72 0.567001 3 H s 50 -0.361789 2 H s - 73 -0.361789 3 H s 59 -0.310814 2 H pz - 82 -0.310813 3 H pz 57 0.283643 2 H px - 80 -0.283643 3 H px 5 0.279385 1 O s + 17 1.460227 1 O pz 49 0.566970 2 H s + 72 0.566970 3 H s 50 -0.361787 2 H s + 73 -0.361787 3 H s 59 -0.310837 2 H pz + 82 -0.310837 3 H pz 57 0.283645 2 H px + 80 -0.283645 3 H px 5 0.279397 1 O s - Vector 11 Occ=0.000000D+00 E= 1.008094D-01 - MO Center= -3.8D-08, 1.9D-10, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.008120D-01 + MO Center= -3.2D-08, 1.9D-10, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.904808 2 H s 73 -2.904808 3 H s - 49 2.127441 2 H s 72 -2.127441 3 H s - 15 -1.565569 1 O px 57 -0.924733 2 H px - 80 -0.924733 3 H px 59 0.911507 2 H pz - 82 -0.911507 3 H pz 12 -0.548475 1 O px + 50 2.904870 2 H s 73 -2.904870 3 H s + 49 2.127572 2 H s 72 -2.127572 3 H s + 15 -1.565803 1 O px 57 -0.924719 2 H px + 80 -0.924719 3 H px 59 0.911515 2 H pz + 82 -0.911515 3 H pz 12 -0.548585 1 O px - Vector 12 Occ=0.000000D+00 E= 1.477585D-01 - MO Center= -1.2D-08, 1.7D-09, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.477602D-01 + MO Center= -2.2D-09, 1.7D-09, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206181 1 O px 49 -2.833431 2 H s - 72 2.833431 3 H s 50 -2.149297 2 H s - 73 2.149297 3 H s 12 1.389729 1 O px - 48 -0.940385 2 H s 71 0.940385 3 H s - 31 0.579403 1 O d 1 + 15 3.206137 1 O px 49 -2.833342 2 H s + 72 2.833342 3 H s 50 -2.149102 2 H s + 73 2.149102 3 H s 12 1.389795 1 O px + 48 -0.940442 2 H s 71 0.940442 3 H s + 31 0.579437 1 O d 1 - Vector 13 Occ=0.000000D+00 E= 1.680162D-01 - MO Center= -4.4D-09, -1.6D-09, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.680148D-01 + MO Center= 6.3D-09, -1.6D-09, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437861 1 O s 49 -1.647001 2 H s - 72 -1.647001 3 H s 59 -0.987625 2 H pz - 82 -0.987625 3 H pz 57 -0.612083 2 H px - 80 0.612083 3 H px 17 0.458266 1 O pz - 4 0.442488 1 O s 30 -0.424083 1 O d 0 + 5 3.438628 1 O s 49 -1.647344 2 H s + 72 -1.647344 3 H s 59 -0.987614 2 H pz + 82 -0.987614 3 H pz 57 -0.611981 2 H px + 80 0.611981 3 H px 17 0.458137 1 O pz + 4 0.442679 1 O s 30 -0.424050 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910802D-01 - MO Center= -1.5D-09, -1.8D-09, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.910788D-01 + MO Center= -7.0D-11, -1.8D-09, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.582381 2 H py 81 -1.582381 3 H py - 28 -0.471813 1 O d -2 55 0.230543 2 H py - 78 -0.230543 3 H py 65 -0.185190 2 H d -2 - 88 -0.185190 3 H d -2 66 0.167068 2 H d -1 - 89 -0.167068 3 H d -1 + 58 1.582359 2 H py 81 -1.582359 3 H py + 28 -0.471841 1 O d -2 55 0.230555 2 H py + 78 -0.230555 3 H py 65 -0.185192 2 H d -2 + 88 -0.185192 3 H d -2 66 0.167066 2 H d -1 + 89 -0.167066 3 H d -1 - Vector 15 Occ=0.000000D+00 E= 2.138528D-01 - MO Center= -1.4D-10, -5.7D-09, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138581D-01 + MO Center= -1.8D-09, -5.7D-09, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984152 1 O py 58 -1.722216 2 H py - 81 -1.722216 3 H py 13 1.488874 1 O py - 29 -0.395491 1 O d -1 55 -0.271915 2 H py - 78 -0.271915 3 H py 65 0.246997 2 H d -2 - 88 -0.246997 3 H d -2 + 16 1.984210 1 O py 58 -1.722278 2 H py + 81 -1.722278 3 H py 13 1.488935 1 O py + 29 -0.395482 1 O d -1 55 -0.271923 2 H py + 78 -0.271923 3 H py 65 0.247015 2 H d -2 + 88 -0.247015 3 H d -2 - Vector 16 Occ=0.000000D+00 E= 2.157142D-01 - MO Center= 6.0D-09, 9.8D-10, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.157182D-01 + MO Center= -7.8D-09, 1.0D-09, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579985 1 O s 49 -3.853651 2 H s - 72 -3.853651 3 H s 17 -2.513415 1 O pz - 14 -2.002338 1 O pz 4 1.474086 1 O s - 48 -1.078379 2 H s 71 -1.078379 3 H s - 59 0.634074 2 H pz 82 0.634074 3 H pz + 5 7.579737 1 O s 49 -3.853565 2 H s + 72 -3.853565 3 H s 17 -2.513453 1 O pz + 14 -2.002379 1 O pz 4 1.474124 1 O s + 48 -1.078351 2 H s 71 -1.078351 3 H s + 59 0.634250 2 H pz 82 0.634250 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.080014D-01 - MO Center= 1.1D-07, -7.1D-11, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.080008D-01 + MO Center= -6.0D-08, -6.9D-11, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.030687 2 H px 80 4.030686 3 H px - 15 -3.421087 1 O px 49 -3.159635 2 H s - 72 3.159632 3 H s 59 1.763619 2 H pz - 82 -1.763620 3 H pz 12 -1.198720 1 O px - 50 0.835827 2 H s 73 -0.835828 3 H s + 57 4.030204 2 H px 80 4.030205 3 H px + 15 -3.421382 1 O px 49 -3.158274 2 H s + 72 3.158275 3 H s 59 1.763771 2 H pz + 82 -1.763771 3 H pz 12 -1.198876 1 O px + 50 0.836072 2 H s 73 -0.836072 3 H s - Vector 18 Occ=0.000000D+00 E= 3.127798D-01 - MO Center= -1.4D-07, 2.9D-10, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.127818D-01 + MO Center= 1.0D-07, 2.9D-10, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.719486 1 O s 49 -4.883621 2 H s - 72 -4.883622 3 H s 4 4.138329 1 O s - 57 2.086422 2 H px 80 -2.086424 3 H px - 59 -1.791282 2 H pz 82 -1.791281 3 H pz - 50 -0.752094 2 H s 73 -0.752093 3 H s + 5 8.719547 1 O s 49 -4.883678 2 H s + 72 -4.883677 3 H s 4 4.138463 1 O s + 57 2.086511 2 H px 80 -2.086510 3 H px + 59 -1.791194 2 H pz 82 -1.791194 3 H pz + 50 -0.752091 2 H s 73 -0.752091 3 H s - Vector 19 Occ=0.000000D+00 E= 3.248030D-01 - MO Center= 3.2D-08, 5.8D-10, -9.1D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.248071D-01 + MO Center= -4.4D-08, 5.8D-10, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.815644 2 H s 72 -7.815644 3 H s - 57 -3.004078 2 H px 80 -3.004078 3 H px - 59 2.158085 2 H pz 82 -2.158085 3 H pz - 50 2.014983 2 H s 73 -2.014983 3 H s - 15 -1.957543 1 O px 12 -1.657899 1 O px + 49 7.816029 2 H s 72 -7.816029 3 H s + 57 -3.004510 2 H px 80 -3.004510 3 H px + 59 2.157839 2 H pz 82 -2.157839 3 H pz + 50 2.014907 2 H s 73 -2.014907 3 H s + 15 -1.957354 1 O px 12 -1.657851 1 O px - Vector 20 Occ=0.000000D+00 E= 4.552472D-01 - MO Center= -1.4D-08, 7.3D-10, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.552484D-01 + MO Center= 1.0D-08, 7.3D-10, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.671321 2 H s 72 -9.671320 3 H s - 12 -3.627871 1 O px 15 -3.030651 1 O px - 57 -2.461818 2 H px 80 -2.461818 3 H px - 31 -1.960780 1 O d 1 48 1.921200 2 H s - 71 -1.921200 3 H s 50 1.499708 2 H s + 49 9.670633 2 H s 72 -9.670633 3 H s + 12 -3.628126 1 O px 15 -3.030710 1 O px + 57 -2.461533 2 H px 80 -2.461533 3 H px + 31 -1.960931 1 O d 1 48 1.921420 2 H s + 71 -1.921420 3 H s 50 1.499638 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950393D-01 - MO Center= 7.8D-09, 4.1D-11, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.950339D-01 + MO Center= -4.4D-09, 3.8D-11, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945179 1 O s 49 -4.428130 2 H s - 72 -4.428130 3 H s 4 1.572884 1 O s - 32 1.195087 1 O d 2 59 -1.121150 2 H pz - 82 -1.121150 3 H pz 17 -0.929988 1 O pz - 30 -0.898905 1 O d 0 14 0.868239 1 O pz + 5 6.945897 1 O s 49 -4.428543 2 H s + 72 -4.428543 3 H s 4 1.573254 1 O s + 32 1.195068 1 O d 2 59 -1.121165 2 H pz + 82 -1.121165 3 H pz 17 -0.930025 1 O pz + 30 -0.898818 1 O d 0 14 0.868065 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450665D-01 - MO Center= 7.2D-09, 6.5D-10, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450711D-01 + MO Center= -1.1D-09, 6.5D-10, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.134918 1 O s 49 -1.988354 2 H s - 72 -1.988353 3 H s 14 -1.955521 1 O pz - 17 -1.891095 1 O pz 30 1.609816 1 O d 0 - 59 1.011874 2 H pz 82 1.011874 3 H pz - 4 0.987807 1 O s 57 0.610901 2 H px + 5 3.134059 1 O s 49 -1.987817 2 H s + 72 -1.987817 3 H s 14 -1.955360 1 O pz + 17 -1.890979 1 O pz 30 1.609753 1 O d 0 + 59 1.012002 2 H pz 82 1.012002 3 H pz + 4 0.987503 1 O s 57 0.610790 2 H px center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10013512 + x = 0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277669090224 0.000000000000 -0.000000001172 - 0.000000000000 6.503054163192 0.000000000000 - -0.000000001172 0.000000000000 4.225385072968 + 2.277381949964 0.000000000000 0.000000000608 + 0.000000000000 6.502988861384 0.000000000000 + 0.000000000608 0.000000000000 4.225606911421 Multipole analysis of the density --------------------------------- @@ -2060,30 +2386,28 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 -0.711220 -0.359484 -0.359484 0.007748 + 1 0 0 1 -0.711192 -0.359304 -0.359304 0.007416 - 2 2 0 0 -3.365615 -3.779097 -3.779097 4.192578 + 2 2 0 0 -3.365482 -3.779140 -3.779140 4.192798 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 -5.847494 -2.923747 -2.923747 0.000000 + 2 0 2 0 -5.847499 -2.923750 -2.923750 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.850069 -3.442951 -3.442951 2.035833 + 2 0 0 2 -4.850140 -3.442858 -3.442858 2.035576 - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_4.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_4.fd_ddipole HESSIAN: the one electron contributions are done in 0.1s - HESSIAN: 2-el 1st deriv. term done in 2.9s + HESSIAN: 2-el 1st deriv. term done in 3.3s - HESSIAN: 2-el 2nd deriv. term done in 12.1s + HESSIAN: 2-el 2nd deriv. term done in 12.9s - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_4.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_4.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.fd_ddipole - HESSIAN: the two electron contributions are done in 23.0s + HESSIAN: the two electron contributions are done in 25.2s NWChem CPHF Module ------------------ @@ -2099,7 +2423,7 @@ TDDFT h2o BP86/aug-cc-pVTZ max iterations = 50 max subspace = 90 - SCF residual: 1.636077517887116E-005 + SCF residual: 1.424636076605435E-006 Iterative solution of linear equations @@ -2108,18 +2432,18 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 59.1 + Start time 70.7 iter nsub residual time ---- ------ -------- --------- - 1 9 1.46D-01 64.6 - 2 18 7.06D-02 70.2 - 3 27 1.62D-03 75.7 - 4 36 7.05D-05 81.3 + 1 9 1.46D-01 77.1 + 2 18 7.06D-02 84.0 + 3 27 1.62D-03 91.1 + 4 36 7.05D-05 98.4 HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_4.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_4.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.fd_ddipole ----------------------- Performance information ----------------------- @@ -2129,11 +2453,11 @@ Iterative solution of linear equations Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -hess: tot 1 1 1 53. 54. 54. 56. 56. 56. 56. 0.0 0.0 0.0 -hess: int 1 1 1 6.70E-2 6.80E-2 7.00E-2 7.41E-2 7.41E-2 7.41E-2 7.41E-2 0.0 0.0 0.0 -hess: nuc 1 1 1 0.0 0.0 0.0 9.54E-7 1.19E-6 1.91E-6 1.91E-6 0.0 0.0 0.0 -hess: int 1 1 1 21. 22. 23. 23. 23. 23. 23. 0.0 0.0 0.0 -hess: cph 1 1 1 28. 28. 29. 29. 29. 29. 29. 0.0 0.0 0.0 +hess: tot 1 1 1 56. 57. 58. 65. 65. 65. 65. 0.0 0.0 0.0 +hess: int 1 1 1 5.80E-2 6.57E-2 7.10E-2 7.92E-2 7.92E-2 7.92E-2 7.92E-2 0.0 0.0 0.0 +hess: nuc 1 1 1 0.0 0.0 0.0 9.54E-7 1.25E-6 1.91E-6 1.91E-6 0.0 0.0 0.0 +hess: int 1 1 1 23. 24. 24. 25. 25. 25. 25. 0.0 0.0 0.0 +hess: cph 1 1 1 30. 30. 30. 36. 36. 36. 36. 0.0 0.0 0.0 The average no. of pstat calls per process was 5.00D+00 with a timing overhead of 2.00D-06s @@ -2154,9 +2478,9 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 2.8068042D-10 0.0000000D+00 2.2637552D-01 1.5994910D+01 - H 2 1.4478567D+00 0.0000000D+00 -9.0162802D-01 1.0078250D+00 - H 3 -1.4478567D+00 0.0000000D+00 -9.0162802D-01 1.0078250D+00 + O 1 -1.4460242D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01 + H 2 1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 + H 3 -1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -2169,15 +2493,15 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 3.93598D+01 - 2 1.75144D-06-6.19771D-02 - 3 1.89484D-06 2.45140D-06 2.63954D+01 - 4 -7.85128D+01 5.33998D-08 4.65794D+01 3.42508D+02 - 5 6.47611D-08-2.62578D-03 1.99122D-07 3.88994D-07-6.61932D-03 - 6 6.11660D+01 8.30739D-08-5.26986D+01-2.14626D+02 2.23608D-09 1.99881D+02 - 7 -7.85128D+01-1.86367D-08-4.65794D+01-2.97306D+01-1.45187D-07-2.90543D+01 3.42508D+02 - 8 1.96896D-07-2.62564D-03 3.94824D-07 3.81205D-07 5.73972D-03-2.54701D-07-4.30952D-07-6.61905D-03 - 9 -6.11660D+01 1.20211D-07-5.26986D+01 2.90560D+01-7.90030D-08 1.00489D+01 2.14626D+02-5.55520D-08 1.99881D+02 + 1 3.93638D+01 + 2 1.75183D-06-6.29578D-02 + 3 1.97252D-06 2.45097D-06 2.63943D+01 + 4 -7.85208D+01 5.11544D-08 4.65814D+01 3.42534D+02 + 5 6.27594D-08-6.71228D-04 2.00259D-07 3.94538D-07-1.04376D-02 + 6 6.11684D+01 8.44378D-08-5.26966D+01-2.14634D+02-2.25509D-09 1.99873D+02 + 7 -7.85208D+01-1.96903D-08-4.65814D+01-2.97248D+01-1.41353D-07-2.90549D+01 3.42534D+02 + 8 1.96924D-07-6.71002D-04 3.95774D-07 3.82258D-07 1.77511D-03-2.56967D-07-4.32193D-07-1.04376D-02 + 9 -6.11684D+01 1.20876D-07-5.26966D+01 2.90567D+01-7.89538D-08 1.00493D+01 2.14634D+02-5.82413D-08 1.99873D+02 @@ -2188,31 +2512,31 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. 1 2 3 4 5 6 - Frequency -40.54 -38.26 -36.99 -18.07 -16.22 -4.16 + Frequency -40.79 -38.26 -37.04 -18.33 -17.96 -15.12 - 1 -0.00004 0.00440 -0.24073 0.00000 0.00223 0.00000 - 2 0.24958 -0.00009 -0.00004 0.00000 0.00000 0.01511 - 3 -0.00008 -0.23560 -0.00432 0.00000 -0.00093 0.00000 - 4 -0.00002 0.00456 -0.15376 -0.00004 -0.43147 0.00000 - 5 0.04258 -0.00001 -0.00001 0.70436 -0.00006 -0.70306 - 6 -0.00006 -0.23536 0.10729 -0.00005 -0.55762 0.00000 - 7 -0.00002 0.00449 -0.15376 -0.00004 -0.43147 0.00000 - 8 0.04257 -0.00001 0.00000 -0.70435 0.00006 -0.70308 - 9 -0.00010 -0.23568 -0.11592 0.00005 0.55576 0.00000 + 1 -0.00004 0.00440 -0.24074 -0.00117 0.00000 0.00000 + 2 0.25000 -0.00008 -0.00004 0.00000 0.00000 0.00437 + 3 -0.00007 -0.23560 -0.00430 -0.00100 0.00000 0.00000 + 4 -0.00002 0.00457 -0.14766 -0.43358 0.00018 0.00000 + 5 0.01231 0.00000 0.00000 0.00029 0.70435 -0.70426 + 6 -0.00005 -0.23534 0.11515 -0.55607 0.00022 0.00000 + 7 -0.00002 0.00450 -0.14766 -0.43358 0.00017 0.00000 + 8 0.01230 0.00000 0.00000 -0.00028 -0.70436 -0.70424 + 9 -0.00009 -0.23570 -0.12374 0.55407 -0.00022 0.00000 7 8 9 - Frequency 1592.78 3680.43 3784.57 + Frequency 1592.72 3680.50 3784.67 1 0.00000 0.00000 -0.06742 2 0.00000 0.00000 0.00000 - 3 -0.06808 0.04855 0.00000 - 4 0.40886 0.57354 0.53506 + 3 -0.06809 0.04855 0.00000 + 4 0.40884 0.57355 0.53507 5 0.00000 0.00000 0.00000 - 6 0.54053 -0.38531 -0.41684 - 7 -0.40886 -0.57355 0.53506 + 6 0.54054 -0.38529 -0.41682 + 7 -0.40884 -0.57356 0.53507 8 0.00000 0.00000 0.00000 - 9 0.54053 -0.38531 0.41684 + 9 0.54054 -0.38529 0.41683 @@ -2220,15 +2544,15 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -40.542 || 0.000 -0.627 0.000 - 2 -38.263 || 0.000 0.000 0.000 - 3 -36.994 || -0.263 0.000 0.000 - 4 -18.072 || 0.000 0.000 0.000 - 5 -16.216 || -1.313 0.000 0.000 - 6 -4.159 || 0.000 2.175 0.000 - 7 1592.782 || 0.000 0.000 1.259 - 8 3680.435 || 0.000 0.000 0.199 - 9 3784.572 || 1.071 0.000 0.000 + 1 -40.793 || 0.000 -0.720 0.000 + 2 -38.262 || 0.000 0.000 0.000 + 3 -37.037 || -0.282 0.000 0.000 + 4 -18.326 || -1.310 0.000 0.000 + 5 -17.964 || -0.001 0.000 0.000 + 6 -15.115 || 0.000 -2.146 0.000 + 7 1592.720 || 0.000 0.000 1.260 + 8 3680.501 || 0.000 0.000 0.199 + 9 3784.675 || 1.071 0.000 0.000 ---------------------------------------------------------------------------- @@ -2239,15 +2563,15 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -40.542 || 0.017036 0.393 16.607 3.650 - 2 -38.263 || 0.000000 0.000 0.000 0.000 - 3 -36.994 || 0.003007 0.069 2.932 0.644 - 4 -18.072 || 0.000000 0.000 0.000 0.000 - 5 -16.216 || 0.074779 1.725 72.898 16.022 - 6 -4.159 || 0.205034 4.730 199.877 43.931 - 7 1592.782 || 0.068753 1.586 67.024 14.731 - 8 3680.435 || 0.001711 0.039 1.668 0.367 - 9 3784.572 || 0.049730 1.147 48.479 10.655 + 1 -40.793 || 0.022462 0.518 21.897 4.812 + 2 -38.262 || 0.000000 0.000 0.000 0.000 + 3 -37.037 || 0.003444 0.079 3.358 0.738 + 4 -18.326 || 0.074337 1.715 72.467 15.926 + 5 -17.964 || 0.000000 0.000 0.000 0.000 + 6 -15.115 || 0.199621 4.605 194.600 42.768 + 7 1592.720 || 0.068761 1.586 67.032 14.732 + 8 3680.501 || 0.001711 0.039 1.668 0.367 + 9 3784.675 || 0.049744 1.148 48.493 10.657 ---------------------------------------------------------------------------- @@ -2257,28 +2581,28 @@ hess: cph 1 1 1 28. 28. 29. 29. 29. 29. Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:6.7408D-33 + Projected Nuclear Hessian trans-rot subspace norm:7.7037D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 12.94933675 +The Zero-Point Energy (Kcal/mol) = 12.94946954 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10013512 + x = 0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277669090224 0.000000000000 -0.000000001172 - 0.000000000000 6.503054163192 0.000000000000 - -0.000000001172 0.000000000000 4.225385072968 + 2.277381949964 0.000000000000 0.000000000608 + 0.000000000000 6.502988861384 0.000000000000 + 0.000000000608 0.000000000000 4.225606911421 Rotational Constants -------------------- - A= 26.430607 cm-1 ( 38.026897 K) - B= 14.247264 cm-1 ( 20.498176 K) - C= 9.257216 cm-1 ( 13.318771 K) + A= 26.433939 cm-1 ( 38.031692 K) + B= 14.246516 cm-1 ( 20.497100 K) + C= 9.257309 cm-1 ( 13.318905 K) Temperature = 298.15K @@ -2286,9 +2610,9 @@ The Zero-Point Energy (Kcal/mol) = 12.94933675 Zero-Point correction to Energy = 12.939 kcal/mol ( 0.020620 au) Thermal correction to Energy = 14.718 kcal/mol ( 0.023455 au) - Thermal correction to Enthalpy = 15.310 kcal/mol ( 0.024398 au) + Thermal correction to Enthalpy = 15.310 kcal/mol ( 0.024399 au) - Total Entropy = 46.509 cal/mol-K + Total Entropy = 46.508 cal/mol-K - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) - Rotational = 11.908 cal/mol-K (symmetry # = 1) - Vibrational = 0.008 cal/mol-K @@ -2309,29 +2633,29 @@ The Zero-Point Energy (Kcal/mol) = 12.94933675 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 -0.04552 0.01757 0.00000 0.00000 0.00000 -0.23578 + 1 -0.04552 0.01756 0.00000 0.00000 0.00000 -0.23578 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 3 -0.08481 -0.21984 0.00000 0.00000 0.00000 0.00000 - 4 0.36716 -0.14164 0.00000 0.00000 0.00000 -0.23445 + 4 0.36714 -0.14164 0.00000 0.00000 0.00000 -0.23445 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 0.44490 -0.42420 0.00000 0.00000 0.00000 0.00170 - 7 0.36716 -0.14164 0.00000 0.00000 0.00000 -0.23445 + 6 0.44491 -0.42420 0.00000 0.00000 0.00000 0.00170 + 7 0.36714 -0.14164 0.00000 0.00000 0.00000 -0.23445 8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 - 9 -0.61452 -0.01549 0.00000 0.00000 0.00000 -0.00171 + 9 -0.61454 -0.01548 0.00000 0.00000 0.00000 -0.00171 7 8 9 - P.Frequency 1591.57 3680.15 3783.77 + P.Frequency 1591.50 3680.21 3783.86 1 0.00000 0.00000 -0.06743 2 0.00000 0.00000 0.00000 3 -0.06813 0.04854 0.00000 - 4 0.40871 0.57365 0.53505 + 4 0.40869 0.57366 0.53507 5 0.00000 0.00000 0.00000 - 6 0.54060 -0.38516 -0.41685 - 7 -0.40871 -0.57365 0.53505 + 6 0.54061 -0.38514 -0.41683 + 7 -0.40869 -0.57366 0.53506 8 0.00000 0.00000 0.00000 - 9 0.54060 -0.38516 0.41685 + 9 0.54061 -0.38515 0.41682 @@ -2345,9 +2669,9 @@ The Zero-Point Energy (Kcal/mol) = 12.94933675 4 0.000 || 0.000 1.508 0.000 5 0.000 || 0.000 1.508 0.000 6 0.000 || -0.004 0.000 0.000 - 7 1591.565 || 0.000 0.000 1.259 - 8 3680.145 || 0.000 0.000 0.198 - 9 3783.770 || 1.071 0.000 0.000 + 7 1591.504 || 0.000 0.000 1.260 + 8 3680.211 || 0.000 0.000 0.198 + 9 3783.859 || 1.071 0.000 0.000 ---------------------------------------------------------------------------- @@ -2358,15 +2682,15 @@ The Zero-Point Energy (Kcal/mol) = 12.94933675 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.067709 1.562 66.006 14.507 - 2 0.000 || 0.010077 0.232 9.824 2.159 - 3 0.000 || 0.024854 0.573 24.229 5.325 - 4 0.000 || 0.098608 2.275 96.128 21.128 - 5 0.000 || 0.098608 2.275 96.128 21.128 + 1 0.000 || 0.067704 1.562 66.001 14.505 + 2 0.000 || 0.010076 0.232 9.823 2.159 + 3 0.000 || 0.024856 0.573 24.231 5.325 + 4 0.000 || 0.098614 2.275 96.133 21.127 + 5 0.000 || 0.098614 2.275 96.133 21.127 6 0.000 || 0.000001 0.000 0.001 0.000 - 7 1591.565 || 0.068759 1.586 67.030 14.732 - 8 3680.145 || 0.001705 0.039 1.662 0.365 - 9 3783.770 || 0.049729 1.147 48.478 10.655 + 7 1591.504 || 0.068767 1.587 67.037 14.733 + 8 3680.211 || 0.001705 0.039 1.662 0.365 + 9 3783.859 || 0.049744 1.148 48.493 10.657 ---------------------------------------------------------------------------- @@ -2375,61 +2699,2860 @@ The Zero-Point Energy (Kcal/mol) = 12.94933675 FA nfreq= 1 (mode_ini,mode_end)=( 1, 3) task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found (begin,last,steps)=( 7, 9, 2) ENTER raman default -Generating fname_raman3=./h2o_raman_4.raman_0007-0009 +Generating fname_raman3=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.raman_0007-0009 (ii,rminfo(ii,1))=( 7, 0.00000000) - ramanpolfile=./h2o_raman_4.ramanpol_0001-1 - ramanpolfile=./h2o_raman_4.ramanpol_0001-2 - Stepsize : 1.040752349176562E-002 + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0001-1 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0001-1 + NWChem Property Module + ---------------------- - 1591.57 REAL 7.983825 - 1591.57 IMAGINARY 0.000582 - 1591.57 TOTAL 7.984407 - Writing mini:./h2o_raman_4.raman_0007-0009_nblock + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 85.5 + Time prior to 1st pass: 85.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660846408 -8.55D+01 4.44D-05 2.68D-05 86.6 + d= 0,ls=0.0,diis 2 -76.4660876222 -2.98D-06 1.10D-05 2.15D-06 87.6 + d= 0,ls=0.0,diis 3 -76.4660873233 2.99D-07 7.03D-06 4.56D-06 88.7 + d= 0,ls=0.0,diis 4 -76.4660877958 -4.72D-07 8.61D-07 9.05D-08 89.7 + d= 0,ls=0.0,diis 5 -76.4660878031 -7.29D-09 5.29D-08 9.90D-11 90.8 + + + Total DFT energy = -76.466087803063 + One electron energy = -122.766074961703 + Coulomb energy = 46.548001608887 + Exchange-Corr. energy = -9.312284467854 + Nuclear repulsion energy = 9.064270017607 + + Numeric. integr. density = 9.999999990913 + + Total iterative time = 5.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878156D+01 + MO Center= 1.2D-10, 2.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974039 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.310549D-01 + MO Center= 1.7D-09, 4.5D-11, -8.4D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482679 1 O s 4 0.280803 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.846473D-01 + MO Center= -2.3D-09, -2.7D-11, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.324835 1 O px 6 0.300895 1 O px + 48 0.226612 2 H s 71 -0.226612 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.460614D-01 + MO Center= -4.6D-10, -3.8D-10, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359929 1 O pz 4 0.344633 1 O s + 8 0.320424 1 O pz 14 0.206797 1 O pz + 2 0.199454 1 O s 48 -0.175086 2 H s + 71 -0.175086 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.695111D-01 + MO Center= 8.5D-11, -6.6D-11, 7.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428202 1 O py 7 0.365037 1 O py + 13 0.324307 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.228939D-02 + MO Center= -1.3D-08, 2.2D-09, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.484977 1 O s 50 -0.463654 2 H s + 73 -0.463654 3 H s 4 0.367667 1 O s + 49 -0.355567 2 H s 72 -0.355567 3 H s + 14 -0.190856 1 O pz 2 0.151172 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.507486D-02 + MO Center= 4.9D-08, 2.4D-10, -7.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.627184 2 H s 73 -2.627184 3 H s + 49 0.804206 2 H s 72 -0.804206 3 H s + 15 -0.647113 1 O px 12 -0.342938 1 O px + 48 0.159152 2 H s 71 -0.159152 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.603930D-02 + MO Center= -2.3D-07, 2.7D-09, -6.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.400941 1 O s 49 -2.129439 2 H s + 72 -2.129439 3 H s 4 1.371677 1 O s + 17 -1.131922 1 O pz 50 -1.022908 2 H s + 73 -1.022908 3 H s 57 0.690995 2 H px + 80 -0.690995 3 H px 59 -0.538496 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.415274D-02 + MO Center= -1.4D-10, -5.8D-09, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.497439 1 O py 58 -0.312304 2 H py + 81 -0.312304 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.874046D-02 + MO Center= 3.0D-07, 7.4D-09, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.462375 1 O pz 49 0.568888 2 H s + 72 0.568890 3 H s 50 -0.360206 2 H s + 73 -0.360205 3 H s 59 -0.311304 2 H pz + 82 -0.311304 3 H pz 57 0.282599 2 H px + 80 -0.282598 3 H px 4 0.269562 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.009203D-01 + MO Center= -1.1D-07, 1.9D-10, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.908073 2 H s 73 -2.908073 3 H s + 49 2.133127 2 H s 72 -2.133127 3 H s + 15 -1.583525 1 O px 57 -0.922265 2 H px + 80 -0.922265 3 H px 59 0.910997 2 H pz + 82 -0.910997 3 H pz 12 -0.556747 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.478961D-01 + MO Center= -9.3D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.202914 1 O px 49 -2.827581 2 H s + 72 2.827581 3 H s 50 -2.132945 2 H s + 73 2.132945 3 H s 12 1.395089 1 O px + 48 -0.944943 2 H s 71 0.944943 3 H s + 31 0.582203 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.678337D-01 + MO Center= -1.2D-07, -1.6D-09, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.508819 1 O s 49 -1.677898 2 H s + 72 -1.677897 3 H s 59 -0.986644 2 H pz + 82 -0.986644 3 H pz 57 -0.601630 2 H px + 80 0.601631 3 H px 4 0.459663 1 O s + 17 0.446791 1 O pz 30 -0.420942 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.909144D-01 + MO Center= -1.4D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.579485 2 H py 81 -1.579485 3 H py + 28 -0.474109 1 O d -2 55 0.231332 2 H py + 78 -0.231332 3 H py 65 -0.185247 2 H d -2 + 88 -0.185247 3 H d -2 66 0.166796 2 H d -1 + 89 -0.166796 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.142990D-01 + MO Center= 1.3D-08, -5.9D-09, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.989332 1 O py 58 -1.727310 2 H py + 81 -1.727310 3 H py 13 1.492922 1 O py + 29 -0.394502 1 O d -1 55 -0.272275 2 H py + 78 -0.272275 3 H py 65 0.248557 2 H d -2 + 88 -0.248557 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.160347D-01 + MO Center= 1.3D-07, 1.3D-09, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.559447 1 O s 49 -3.846654 2 H s + 72 -3.846657 3 H s 17 -2.516796 1 O pz + 14 -2.004780 1 O pz 4 1.477259 1 O s + 48 -1.074624 2 H s 71 -1.074625 3 H s + 59 0.648922 2 H pz 82 0.648921 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079040D-01 + MO Center= 1.7D-06, -6.7D-11, -3.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.982523 2 H px 80 3.982505 3 H px + 15 -3.446830 1 O px 49 -3.027298 2 H s + 72 3.027255 3 H s 59 1.776349 2 H pz + 82 -1.776365 3 H pz 12 -1.212204 1 O px + 50 0.857211 2 H s 73 -0.857218 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.128354D-01 + MO Center= -2.8D-06, 2.8D-10, -8.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.716932 1 O s 49 -4.883120 2 H s + 72 -4.883150 3 H s 4 4.148240 1 O s + 57 2.094049 2 H px 80 -2.094084 3 H px + 59 -1.782811 2 H pz 82 -1.782798 3 H pz + 50 -0.751737 2 H s 73 -0.751731 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.250242D-01 + MO Center= 1.1D-06, 5.7D-10, -8.9D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.837745 2 H s 72 -7.837741 3 H s + 57 -3.040582 2 H px 80 -3.040580 3 H px + 59 2.134431 2 H pz 82 -2.134430 3 H pz + 50 2.006948 2 H s 73 -2.006947 3 H s + 15 -1.938599 1 O px 12 -1.652300 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.553489D-01 + MO Center= -2.3D-07, 7.1D-10, 2.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.604990 2 H s 72 -9.604989 3 H s + 12 -3.648481 1 O px 15 -3.036853 1 O px + 57 -2.435864 2 H px 80 -2.435864 3 H px + 31 -1.972948 1 O d 1 48 1.938026 2 H s + 71 -1.938026 3 H s 50 1.493405 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.944602D-01 + MO Center= 1.1D-07, 2.4D-11, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.014892 1 O s 49 -4.468636 2 H s + 72 -4.468641 3 H s 4 1.605492 1 O s + 32 1.192218 1 O d 2 59 -1.123547 2 H pz + 82 -1.123547 3 H pz 17 -0.933857 1 O pz + 30 -0.891096 1 O d 0 14 0.852753 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.454550D-01 + MO Center= 7.6D-08, 6.3D-10, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.061304 1 O s 14 -1.940624 1 O pz + 49 -1.942484 2 H s 72 -1.942483 3 H s + 17 -1.880978 1 O pz 30 1.603618 1 O d 0 + 59 1.022395 2 H pz 82 1.022395 3 H pz + 4 0.962826 1 O s 57 0.601602 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.252866621446 0.000000000000 -0.000000012695 + 0.000000000000 6.502362218939 0.000000000000 + -0.000000012695 0.000000000000 4.249495597492 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.708562 -0.360670 -0.360670 0.012778 + + 2 2 0 0 -3.351539 -3.784020 -3.784020 4.216501 + 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 -5.847697 -2.923848 -2.923848 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.861033 -3.437354 -3.437354 2.013675 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 1.160124846930412E-006 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 105.8 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.11D+00 114.9 + 2 6 1.85D+00 124.2 + 3 9 1.60D-01 133.4 + 4 12 1.62D-02 143.4 + 5 15 4.65D-04 152.6 + 6 18 6.24D-05 161.8 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.0521 0.0000 0.0000 + 2 0.0000 10.7154 0.0000 + 3 0.0000 0.0000 10.7262 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.0521361 0.0000000 0.0000000 + Y 0.0000000 10.7153775 0.0000000 + Z 0.0000000 0.0000000 10.7261865 + ----------------------------------------------- + Eigenvalues = 11.0521361 10.7153775 10.7261865 + Isotropic = 10.8312334 + Anisotropic = 0.3314863 + ----------------------------------------------- + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + + Imaginary part: + + 1 2 3 + 1 0.1217 0.0000 0.0000 + 2 0.0000 0.1910 0.0000 + 3 0.0000 0.0000 0.1412 + + average: 10.8312333699938 + I 0.151285913811717 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4351 0.0000 + 2 0.7364 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0157 0.0000 + 2 0.0552 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + average: -9.218167927138824E-011 + I -5.045794411634451E-012 + + Exiting AOResponse driver routine + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0001-2 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0001-2 + NWChem Property Module + ---------------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 135.4 + Time prior to 1st pass: 135.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660749984 -8.55D+01 8.86D-05 1.07D-04 136.5 + d= 0,ls=0.0,diis 2 -76.4660869403 -1.19D-05 2.17D-05 8.18D-06 137.6 + d= 0,ls=0.0,diis 3 -76.4660861416 7.99D-07 1.38D-05 1.76D-05 138.7 + d= 0,ls=0.0,diis 4 -76.4660876034 -1.46D-06 1.72D-06 3.58D-07 139.7 + d= 0,ls=0.0,diis 5 -76.4660876323 -2.89D-08 1.05D-07 3.93D-10 140.8 + d= 0,ls=0.0,diis 6 -76.4660876323 -4.35D-11 1.68D-08 2.64D-12 141.9 + + + Total DFT energy = -76.466087632325 + One electron energy = -122.758816379451 + Coulomb energy = 46.543339683448 + Exchange-Corr. energy = -9.311920540038 + Nuclear repulsion energy = 9.061309603716 + + Numeric. integr. density = 10.000000010166 + + Total iterative time = 6.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878197D+01 + MO Center= -2.7D-10, 2.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974024 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.314530D-01 + MO Center= -1.7D-09, 4.6D-11, -8.5D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482371 1 O s 4 0.280569 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.828553D-01 + MO Center= 2.3D-09, -2.8D-11, -9.7D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325425 1 O px 6 0.301140 1 O px + 48 0.225898 2 H s 71 -0.225898 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.477059D-01 + MO Center= -8.1D-11, -3.8D-10, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.358928 1 O pz 4 0.345906 1 O s + 8 0.319709 1 O pz 14 0.205273 1 O pz + 2 0.201031 1 O s 48 -0.175787 2 H s + 71 -0.175787 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.696351D-01 + MO Center= -4.5D-10, -7.0D-11, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428249 1 O py 7 0.365077 1 O py + 13 0.324430 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.245656D-02 + MO Center= 2.2D-08, 2.2D-09, -7.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.477751 1 O s 50 -0.462213 2 H s + 73 -0.462213 3 H s 4 0.364770 1 O s + 49 -0.352243 2 H s 72 -0.352242 3 H s + 14 -0.192618 1 O pz 2 0.150726 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.511567D-02 + MO Center= -6.1D-08, 2.4D-10, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.639094 2 H s 73 -2.639094 3 H s + 49 0.805832 2 H s 72 -0.805832 3 H s + 15 -0.644484 1 O px 12 -0.341063 1 O px + 48 0.158751 2 H s 71 -0.158751 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.589044D-02 + MO Center= 2.4D-07, 2.7D-09, -7.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.381583 1 O s 49 -2.120499 2 H s + 72 -2.120498 3 H s 4 1.363685 1 O s + 17 -1.133513 1 O pz 50 -1.021645 2 H s + 73 -1.021645 3 H s 57 0.681044 2 H px + 80 -0.681044 3 H px 59 -0.546657 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.424099D-02 + MO Center= 3.6D-09, -5.5D-09, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.490832 1 O py 58 -0.306624 2 H py + 81 -0.306624 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.900618D-02 + MO Center= -3.0D-07, 7.1D-09, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.458219 1 O pz 49 0.565393 2 H s + 72 0.565391 3 H s 50 -0.363245 2 H s + 73 -0.363246 3 H s 59 -0.310295 2 H pz + 82 -0.310295 3 H pz 5 0.288234 1 O s + 57 0.284575 2 H px 80 -0.284575 3 H px + + Vector 11 Occ=0.000000D+00 E= 1.006990D-01 + MO Center= 1.0D-07, 1.8D-10, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.901587 2 H s 73 -2.901587 3 H s + 49 2.121984 2 H s 72 -2.121984 3 H s + 15 -1.547994 1 O px 57 -0.927181 2 H px + 80 -0.927181 3 H px 59 0.911924 2 H pz + 82 -0.911924 3 H pz 12 -0.540370 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.476263D-01 + MO Center= 9.2D-08, 1.6D-09, 6.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.209206 1 O px 49 -2.839177 2 H s + 72 2.839177 3 H s 50 -2.165322 2 H s + 73 2.165322 3 H s 12 1.384445 1 O px + 48 -0.935919 2 H s 71 0.935919 3 H s + 31 0.576688 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.681924D-01 + MO Center= 1.3D-07, -1.5D-09, -1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.367759 1 O s 49 -1.616487 2 H s + 72 -1.616489 3 H s 59 -0.988494 2 H pz + 82 -0.988494 3 H pz 57 -0.622213 2 H px + 80 0.622212 3 H px 17 0.469713 1 O pz + 4 0.425781 1 O s 30 -0.427173 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.912430D-01 + MO Center= 1.4D-08, -1.8D-09, -5.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.585242 2 H py 81 -1.585242 3 H py + 28 -0.469545 1 O d -2 55 0.229766 2 H py + 78 -0.229766 3 H py 65 -0.185143 2 H d -2 + 88 -0.185143 3 H d -2 66 0.167319 2 H d -1 + 89 -0.167319 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.134186D-01 + MO Center= -1.7D-08, -5.6D-09, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.979118 1 O py 58 -1.717255 2 H py + 81 -1.717255 3 H py 13 1.484924 1 O py + 29 -0.396450 1 O d -1 55 -0.271560 2 H py + 78 -0.271560 3 H py 65 0.245474 2 H d -2 + 88 -0.245474 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.154064D-01 + MO Center= -1.4D-07, 9.2D-10, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.599866 1 O s 49 -3.860412 2 H s + 72 -3.860409 3 H s 17 -2.510010 1 O pz + 14 -1.999753 1 O pz 4 1.470895 1 O s + 48 -1.081948 2 H s 71 -1.081947 3 H s + 59 0.619469 2 H pz 82 0.619471 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.080932D-01 + MO Center= -2.2D-06, -7.3D-11, -3.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.078617 2 H px 80 4.078638 3 H px + 15 -3.395112 1 O px 49 -3.292449 2 H s + 72 3.292498 3 H s 59 1.750130 2 H pz + 82 -1.750113 3 H pz 12 -1.184533 1 O px + 50 0.814145 2 H s 73 -0.814138 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.127172D-01 + MO Center= 3.5D-06, 2.9D-10, -8.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.721375 1 O s 49 -4.883764 2 H s + 72 -4.883727 3 H s 4 4.128398 1 O s + 57 2.078890 2 H px 80 -2.078849 3 H px + 59 -1.799527 2 H pz 82 -1.799542 3 H pz + 50 -0.752421 2 H s 73 -0.752427 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.245879D-01 + MO Center= -1.3D-06, 5.9D-10, -9.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.791530 2 H s 72 -7.791534 3 H s + 57 -2.966445 2 H px 80 -2.966447 3 H px + 59 2.181728 2 H pz 82 -2.181730 3 H pz + 50 2.022944 2 H s 73 -2.022945 3 H s + 15 -1.976988 1 O px 12 -1.663721 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.551516D-01 + MO Center= 2.5D-07, 7.2D-10, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.737082 2 H s 72 -9.737083 3 H s + 12 -3.607933 1 O px 15 -3.024516 1 O px + 57 -2.487402 2 H px 80 -2.487402 3 H px + 31 -1.948971 1 O d 1 48 1.904916 2 H s + 71 -1.904916 3 H s 50 1.505867 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.956109D-01 + MO Center= -1.2D-07, 3.3D-11, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.877168 1 O s 49 -4.388637 2 H s + 72 -4.388632 3 H s 4 1.541558 1 O s + 32 1.197919 1 O d 2 59 -1.118764 2 H pz + 82 -1.118764 3 H pz 17 -0.926064 1 O pz + 30 -0.906575 1 O d 0 14 0.883227 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.446723D-01 + MO Center= -8.0D-08, 6.3D-10, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.206601 1 O s 49 -2.032976 2 H s + 72 -2.032978 3 H s 14 -1.969310 1 O pz + 17 -1.900855 1 O pz 30 1.615461 1 O d 0 + 4 1.011736 1 O s 59 1.001249 2 H pz + 82 1.001250 3 H pz 57 0.619761 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.302029943549 0.000000000000 0.000000013946 + 0.000000000000 6.503815503830 0.000000000000 + 0.000000013946 0.000000000000 4.201785560281 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.713807 -0.357931 -0.357931 0.002054 + + 2 2 0 0 -3.379424 -3.774293 -3.774293 4.169162 + 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 -5.847335 -2.923667 -2.923667 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.839239 -3.448420 -3.448420 2.057602 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 3.353021472364107E-007 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 170.2 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.14D+00 178.3 + 2 6 1.86D+00 188.2 + 3 9 1.59D-01 197.6 + 4 12 1.68D-02 207.0 + 5 15 4.68D-04 216.5 + 6 18 6.28D-05 225.9 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.0364 0.0000 0.0000 + 2 0.0000 10.7148 0.0000 + 3 0.0000 0.0000 10.7400 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.0363948 0.0000000 0.0000000 + Y 0.0000000 10.7148453 0.0000000 + Z 0.0000000 0.0000000 10.7399839 + ----------------------------------------------- + Eigenvalues = 11.0363948 10.7148453 10.7399839 + Isotropic = 10.8304080 + Anisotropic = 0.3097463 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1215 0.0000 0.0000 + 2 0.0000 0.1910 0.0000 + 3 0.0000 0.0000 0.1408 + + average: 10.8304080270581 + I 0.151090074170281 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4213 0.0000 + 2 0.7469 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0152 0.0000 + 2 0.0555 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + average: -8.984325231033827E-011 + I -4.758945260830258E-012 + + Exiting AOResponse driver routine + Stepsize : 1.040753821701906E-002 + + 1591.50 REAL 0.834861 + 1591.50 IMAGINARY 0.000549 + 1591.50 TOTAL 0.835409 + + Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.raman_0007-0009_nblock Writing modecounter= 1 (ii,rminfo(ii,1))=( 8, 0.00000000) - ramanpolfile=./h2o_raman_4.ramanpol_0002-1 - ramanpolfile=./h2o_raman_4.ramanpol_0002-2 - Stepsize : 1.022111080964682E-002 + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0002-1 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0002-1 + NWChem Property Module + ---------------------- - 3680.15 REAL 83.871653 - 3680.15 IMAGINARY 0.021824 - 3680.15 TOTAL 83.893477 - Writing mini:./h2o_raman_4.raman_0007-0009_nblock + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 186.1 + Time prior to 1st pass: 186.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660590349 -8.55D+01 8.74D-05 1.03D-04 187.2 + d= 0,ls=0.0,diis 2 -76.4660630783 -4.04D-06 3.95D-05 4.93D-05 188.3 + d= 0,ls=0.0,diis 3 -76.4660636796 -6.01D-07 1.99D-05 4.30D-05 189.4 + d= 0,ls=0.0,diis 4 -76.4660672319 -3.55D-06 1.07D-06 8.15D-08 190.3 + d= 0,ls=0.0,diis 5 -76.4660672393 -7.39D-09 1.42D-07 1.78D-09 191.5 + + + Total DFT energy = -76.466067239331 + One electron energy = -122.699712463389 + Coulomb energy = 46.514738396550 + Exchange-Corr. energy = -9.308565634855 + Nuclear repulsion energy = 9.027472462363 + + Numeric. integr. density = 10.000000024697 + + Total iterative time = 5.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878236D+01 + MO Center= 1.6D-09, -8.0D-15, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.973940 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.297150D-01 + MO Center= 1.4D-08, -1.9D-12, -8.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.483050 1 O s 4 0.282633 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.824867D-01 + MO Center= -1.9D-08, 1.2D-12, -9.7D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325655 1 O px 6 0.300689 1 O px + 48 0.224764 2 H s 71 -0.224764 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.466572D-01 + MO Center= -3.1D-09, 1.6D-11, 1.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359396 1 O pz 4 0.344066 1 O s + 8 0.319865 1 O pz 14 0.206641 1 O pz + 2 0.199838 1 O s 48 -0.175242 2 H s + 71 -0.175242 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.692823D-01 + MO Center= 2.2D-09, 4.1D-12, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428318 1 O py 7 0.365110 1 O py + 13 0.324945 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.282411D-02 + MO Center= -9.8D-08, -1.5D-10, -7.7D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.472480 1 O s 50 -0.459339 2 H s + 73 -0.459339 3 H s 4 0.363837 1 O s + 49 -0.352294 2 H s 72 -0.352294 3 H s + 14 -0.192354 1 O pz 2 0.151762 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.486863D-02 + MO Center= 1.7D-07, -1.5D-11, -7.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.612785 2 H s 73 -2.612784 3 H s + 49 0.797644 2 H s 72 -0.797644 3 H s + 15 -0.641757 1 O px 12 -0.340145 1 O px + 48 0.158073 2 H s 71 -0.158073 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.560367D-02 + MO Center= -3.7D-07, -2.1D-10, -7.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.361109 1 O s 49 -2.105246 2 H s + 72 -2.105246 3 H s 4 1.356311 1 O s + 17 -1.120185 1 O pz 50 -1.024270 2 H s + 73 -1.024270 3 H s 57 0.687048 2 H px + 80 -0.687048 3 H px 59 -0.543301 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.425703D-02 + MO Center= -2.0D-08, 4.2D-10, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.489326 1 O py 58 -0.305364 2 H py + 81 -0.305364 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.868887D-02 + MO Center= -2.0D-06, -5.7D-10, 1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.468496 1 O pz 49 0.602168 2 H s + 72 0.602160 3 H s 50 -0.352186 2 H s + 73 -0.352196 3 H s 59 -0.298160 2 H pz + 82 -0.298163 3 H pz 57 0.273787 2 H px + 80 -0.273790 3 H px 4 0.245488 1 O s + + Vector 11 Occ=0.000000D+00 E= 9.990159D-02 + MO Center= 2.3D-06, -8.3D-12, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.881754 2 H s 73 -2.881753 3 H s + 49 2.074797 2 H s 72 -2.074798 3 H s + 15 -1.535126 1 O px 57 -0.916491 2 H px + 80 -0.916490 3 H px 59 0.901497 2 H pz + 82 -0.901496 3 H pz 12 -0.533037 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.475832D-01 + MO Center= -3.5D-08, -1.3D-10, 6.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.213223 1 O px 49 -2.851164 2 H s + 72 2.851164 3 H s 50 -2.161405 2 H s + 73 2.161405 3 H s 12 1.380977 1 O px + 48 -0.932200 2 H s 71 0.932200 3 H s + 31 0.575175 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.677140D-01 + MO Center= 4.0D-08, 1.2D-10, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.441169 1 O s 49 -1.642382 2 H s + 72 -1.642382 3 H s 59 -0.988851 2 H pz + 82 -0.988851 3 H pz 57 -0.603966 2 H px + 80 0.603965 3 H px 17 0.459643 1 O pz + 4 0.436494 1 O s 30 -0.423487 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.909067D-01 + MO Center= -4.9D-08, 1.3D-10, -5.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.575048 2 H py 81 -1.575048 3 H py + 28 -0.469429 1 O d -2 55 0.227376 2 H py + 78 -0.227376 3 H py 65 -0.184073 2 H d -2 + 88 -0.184073 3 H d -2 66 0.166287 2 H d -1 + 89 -0.166287 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.136239D-01 + MO Center= 4.4D-08, 7.3D-10, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.980112 1 O py 58 -1.716391 2 H py + 81 -1.716391 3 H py 13 1.474192 1 O py + 29 -0.393664 1 O d -1 55 -0.267900 2 H py + 78 -0.267900 3 H py 65 0.245788 2 H d -2 + 88 -0.245788 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.154101D-01 + MO Center= 5.0D-09, -3.8D-10, 2.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.595202 1 O s 49 -3.859559 2 H s + 72 -3.859559 3 H s 17 -2.512168 1 O pz + 14 -1.990548 1 O pz 4 1.466831 1 O s + 48 -1.067113 2 H s 71 -1.067113 3 H s + 59 0.622426 2 H pz 82 0.622425 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.077187D-01 + MO Center= -2.0D-07, 9.7D-12, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.998121 2 H px 80 3.998123 3 H px + 15 -3.406526 1 O px 49 -3.095192 2 H s + 72 3.095196 3 H s 59 1.753364 2 H pz + 82 -1.753362 3 H pz 12 -1.192378 1 O px + 50 0.824265 2 H s 73 -0.824265 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.119028D-01 + MO Center= -2.2D-06, -1.9D-11, -8.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.655829 1 O s 49 -4.839445 2 H s + 72 -4.839455 3 H s 4 4.120182 1 O s + 57 2.083480 2 H px 80 -2.083482 3 H px + 59 -1.787812 2 H pz 82 -1.787817 3 H pz + 50 -0.750660 2 H s 73 -0.750664 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.237056D-01 + MO Center= 2.4D-06, -3.1D-11, -9.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.704376 2 H s 72 -7.704368 3 H s + 57 -2.976201 2 H px 80 -2.976198 3 H px + 59 2.150963 2 H pz 82 -2.150960 3 H pz + 50 2.005826 2 H s 73 -2.005824 3 H s + 15 -1.947015 1 O px 12 -1.650182 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.553521D-01 + MO Center= -4.4D-09, -2.4D-11, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.636232 2 H s 72 -9.636232 3 H s + 12 -3.599100 1 O px 15 -3.036050 1 O px + 57 -2.463404 2 H px 80 -2.463404 3 H px + 31 -1.944850 1 O d 1 48 1.887588 2 H s + 71 -1.887588 3 H s 50 1.499589 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.946298D-01 + MO Center= -2.7D-08, 6.5D-12, -6.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.974111 1 O s 49 -4.449492 2 H s + 72 -4.449492 3 H s 4 1.558069 1 O s + 32 1.185848 1 O d 2 59 -1.129889 2 H pz + 82 -1.129889 3 H pz 17 -0.936582 1 O pz + 30 -0.900654 1 O d 0 14 0.873020 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450087D-01 + MO Center= -9.4D-09, -2.1D-11, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.178057 1 O s 49 -2.017077 2 H s + 72 -2.017078 3 H s 14 -1.957663 1 O pz + 17 -1.895047 1 O pz 30 1.610434 1 O d 0 + 4 1.012696 1 O s 59 1.002180 2 H pz + 82 1.002179 3 H pz 57 0.620051 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.294928319105 0.000000000000 -0.000000111469 + 0.000000000000 6.554085601822 0.000000000000 + -0.000000111469 0.000000000000 4.259157282717 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711599 -0.357598 -0.357598 0.003596 + + 2 2 0 0 -3.360265 -3.793177 -3.793177 4.226088 + 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 -5.854192 -2.927096 -2.927096 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.851744 -3.451499 -3.451499 2.051255 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 1.540599870697848E-006 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 233.6 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.15D+00 242.6 + 2 6 1.87D+00 251.8 + 3 9 1.60D-01 261.4 + 4 12 1.72D-02 270.5 + 5 15 4.73D-04 279.1 + 6 18 6.32D-05 287.9 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.1280 0.0000 0.0000 + 2 0.0000 10.7431 0.0000 + 3 0.0000 0.0000 10.7877 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.1279576 0.0000000 0.0000002 + Y 0.0000000 10.7430984 0.0000000 + Z 0.0000002 0.0000000 10.7876906 + ----------------------------------------------- + Eigenvalues = 11.1279576 10.7430984 10.7876906 + Isotropic = 10.8862489 + Anisotropic = 0.3646139 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1229 0.0000 0.0000 + 2 0.0000 0.1919 0.0000 + 3 0.0000 0.0000 0.1420 + + average: 10.8862488625097 + I 0.152283452000515 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4273 0.0000 + 2 0.7787 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0156 0.0000 + 2 0.0580 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + average: 5.471347273097532E-012 + I 2.939281883528250E-013 + + Exiting AOResponse driver routine + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0002-2 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0002-2 + NWChem Property Module + ---------------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 237.0 + Time prior to 1st pass: 237.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660352745 -8.56D+01 1.91D-04 3.88D-04 238.1 + d= 0,ls=0.0,diis 2 -76.4660536580 -1.84D-05 6.97D-05 1.52D-04 239.2 + d= 0,ls=0.0,diis 3 -76.4660545356 -8.78D-07 3.79D-05 1.44D-04 240.3 + d= 0,ls=0.0,diis 4 -76.4660663444 -1.18D-05 3.42D-06 9.69D-07 241.4 + d= 0,ls=0.0,diis 5 -76.4660664315 -8.71D-08 3.12D-07 8.15D-09 242.5 + d= 0,ls=0.0,diis 6 -76.4660664323 -8.02D-10 1.07D-08 6.11D-12 243.6 + + + Total DFT energy = -76.466066432312 + One electron energy = -122.825891104193 + Coulomb energy = 46.576999976699 + Exchange-Corr. energy = -9.315692437600 + Nuclear repulsion energy = 9.098517132782 + + Numeric. integr. density = 9.999999987811 + + Total iterative time = 6.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878117D+01 + MO Center= -1.7D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974126 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.328116D-01 + MO Center= -1.5D-08, 4.6D-11, -8.5D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.481996 1 O s 4 0.278712 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.850320D-01 + MO Center= 1.9D-08, -2.8D-11, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.324585 1 O px 6 0.301349 1 O px + 48 0.227785 2 H s 71 -0.227785 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.471111D-01 + MO Center= 2.6D-09, -3.8D-10, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359461 1 O pz 4 0.346460 1 O s + 8 0.320269 1 O pz 14 0.205423 1 O pz + 2 0.200647 1 O s 48 -0.175627 2 H s + 71 -0.175627 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.698670D-01 + MO Center= -2.5D-09, -6.5D-11, 7.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428130 1 O py 7 0.365006 1 O py + 13 0.323786 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.192599D-02 + MO Center= 9.9D-08, 2.2D-09, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.490310 1 O s 50 -0.466520 2 H s + 73 -0.466520 3 H s 4 0.368620 1 O s + 49 -0.355547 2 H s 72 -0.355547 3 H s + 14 -0.191102 1 O pz 2 0.150132 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.531706D-02 + MO Center= -1.7D-07, 2.4D-10, -7.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.653376 2 H s 73 -2.653376 3 H s + 49 0.812445 2 H s 72 -0.812445 3 H s + 15 -0.649808 1 O px 12 -0.343894 1 O px + 48 0.159881 2 H s 71 -0.159881 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.632493D-02 + MO Center= 3.6D-07, 2.8D-09, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.420793 1 O s 49 -2.144488 2 H s + 72 -2.144487 3 H s 4 1.378721 1 O s + 17 -1.145413 1 O pz 50 -1.020153 2 H s + 73 -1.020153 3 H s 57 0.684764 2 H px + 80 -0.684764 3 H px 59 -0.541657 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.413586D-02 + MO Center= 2.2D-08, -5.4D-09, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.498961 1 O py 58 -0.313581 2 H py + 81 -0.313581 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.906081D-02 + MO Center= 1.0D-06, 6.9D-09, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.451837 1 O pz 49 0.531337 2 H s + 72 0.531341 3 H s 50 -0.371409 2 H s + 73 -0.371404 3 H s 5 0.357192 1 O s + 59 -0.323540 2 H pz 82 -0.323538 3 H pz + 4 0.294113 1 O s 57 0.293466 2 H px + + Vector 11 Occ=0.000000D+00 E= 1.017117D-01 + MO Center= -1.3D-06, 2.0D-10, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.928863 2 H s 73 -2.928864 3 H s + 49 2.181498 2 H s 72 -2.181498 3 H s + 15 -1.597393 1 O px 57 -0.932761 2 H px + 80 -0.932762 3 H px 59 0.921501 2 H pz + 82 -0.921501 3 H pz 12 -0.564659 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.479442D-01 + MO Center= 3.1D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.198339 1 O px 49 -2.814055 2 H s + 72 2.814055 3 H s 50 -2.135815 2 H s + 73 2.135815 3 H s 12 1.398406 1 O px + 48 -0.948500 2 H s 71 0.948500 3 H s + 31 0.583704 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.683194D-01 + MO Center= -4.0D-08, -1.5D-09, -1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.435579 1 O s 49 -1.652053 2 H s + 72 -1.652052 3 H s 59 -0.986283 2 H pz + 82 -0.986283 3 H pz 57 -0.620130 2 H px + 80 0.620131 3 H px 17 0.456667 1 O pz + 4 0.448832 1 O s 30 -0.424578 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.912512D-01 + MO Center= 4.8D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.589710 2 H py 81 -1.589710 3 H py + 28 -0.474229 1 O d -2 55 0.233758 2 H py + 78 -0.233758 3 H py 65 -0.186303 2 H d -2 + 88 -0.186303 3 H d -2 66 0.167836 2 H d -1 + 89 -0.167836 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.140946D-01 + MO Center= -4.5D-08, -5.4D-09, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.988322 1 O py 58 -1.728166 2 H py + 81 -1.728166 3 H py 13 1.503687 1 O py + 29 -0.397258 1 O d -1 55 -0.275962 2 H py + 78 -0.275963 3 H py 65 0.248222 2 H d -2 + 88 -0.248222 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.160274D-01 + MO Center= -8.9D-09, 7.7D-10, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.564013 1 O s 49 -3.847395 2 H s + 72 -3.847396 3 H s 17 -2.514740 1 O pz + 14 -2.014303 1 O pz 4 1.481419 1 O s + 48 -1.089669 2 H s 71 -1.089669 3 H s + 59 0.646125 2 H pz 82 0.646125 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.082837D-01 + MO Center= 1.6D-07, -6.9D-11, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.062859 2 H px 80 4.062858 3 H px + 15 -3.436123 1 O px 49 -3.223227 2 H s + 72 3.223223 3 H s 59 1.774024 2 H pz + 82 -1.774026 3 H pz 12 -1.204967 1 O px + 50 0.847849 2 H s 73 -0.847849 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.136665D-01 + MO Center= 2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.783157 1 O s 49 -4.927783 2 H s + 72 -4.927773 3 H s 4 4.156118 1 O s + 57 2.089325 2 H px 80 -2.089323 3 H px + 59 -1.794476 2 H pz 82 -1.794471 3 H pz + 50 -0.753514 2 H s 73 -0.753510 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.259142D-01 + MO Center= -2.3D-06, 5.8D-10, -9.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.929873 2 H s 72 -7.929881 3 H s + 57 -3.033032 2 H px 80 -3.033035 3 H px + 59 2.164834 2 H pz 82 -2.164837 3 H pz + 50 2.024267 2 H s 73 -2.024268 3 H s + 15 -1.968237 1 O px 12 -1.666110 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.551469D-01 + MO Center= 9.5D-09, 7.1D-10, 2.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.704769 2 H s 72 -9.704769 3 H s + 12 -3.657291 1 O px 15 -3.025144 1 O px + 57 -2.459435 2 H px 80 -2.459435 3 H px + 31 -1.977066 1 O d 1 48 1.955303 2 H s + 71 -1.955303 3 H s 50 1.499477 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.954442D-01 + MO Center= 2.3D-08, 3.0D-11, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.917532 1 O s 49 -4.407506 2 H s + 72 -4.407506 3 H s 4 1.589217 1 O s + 32 1.204386 1 O d 2 59 -1.112248 2 H pz + 82 -1.112248 3 H pz 17 -0.923616 1 O pz + 30 -0.896764 1 O d 0 14 0.862375 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.451385D-01 + MO Center= 1.1D-08, 6.4D-10, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.088843 1 O s 14 -1.952695 1 O pz + 49 -1.957809 2 H s 72 -1.957808 3 H s + 17 -1.886780 1 O pz 30 1.609057 1 O d 0 + 59 1.021875 2 H pz 82 1.021875 3 H pz + 4 0.961424 1 O s 57 0.601513 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.259902915755 0.000000000000 0.000000111814 + 0.000000000000 6.452092120947 0.000000000000 + 0.000000111814 0.000000000000 4.192189205191 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.710774 -0.361005 -0.361005 0.011236 + + 2 2 0 0 -3.370678 -3.765159 -3.765159 4.159640 + 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 -5.840782 -2.920391 -2.920391 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.848494 -3.434227 -3.434227 2.019960 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 1.848827480235944E-007 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 296.8 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.10D+00 305.2 + 2 6 1.84D+00 314.9 + 3 9 1.58D-01 323.6 + 4 12 1.59D-02 332.9 + 5 15 4.57D-04 342.3 + 6 18 6.20D-05 351.6 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 10.9610 0.0000 0.0000 + 2 0.0000 10.6871 0.0000 + 3 0.0000 0.0000 10.6787 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 10.9609968 0.0000000 -0.0000002 + Y 0.0000000 10.6870849 0.0000000 + Z -0.0000002 0.0000000 10.6786594 + ----------------------------------------------- + Eigenvalues = 10.9609968 10.6870849 10.6786594 + Isotropic = 10.7755804 + Anisotropic = 0.2782204 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1203 0.0000 0.0000 + 2 0.0000 0.1901 0.0000 + 3 0.0000 0.0000 0.1400 + + average: 10.7755803675039 + I 0.150109917531010 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4292 0.0000 + 2 0.7050 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0153 0.0000 + 2 0.0527 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + average: -8.988995269688590E-011 + I -4.826428143597825E-012 + + Exiting AOResponse driver routine + Stepsize : 1.022109686161081E-002 + + 3680.21 REAL 115.555933 + 3680.21 IMAGINARY 0.040682 + 3680.21 TOTAL 115.596615 + + Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.raman_0007-0009_nblock Writing modecounter= 2 (ii,rminfo(ii,1))=( 9, 0.00000000) - ramanpolfile=./h2o_raman_4.ramanpol_0003-1 - ramanpolfile=./h2o_raman_4.ramanpol_0003-2 - Stepsize : 1.039958800213098E-002 + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0003-1 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0003-1 + NWChem Property Module + ---------------------- - 3783.77 REAL 40.861000 - 3783.77 IMAGINARY 0.009759 - 3783.77 TOTAL 40.870759 - Writing mini:./h2o_raman_4.raman_0007-0009_nblock + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 286.7 + Time prior to 1st pass: 286.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660494347 -8.55D+01 1.38D-04 2.00D-04 287.8 + d= 0,ls=0.0,diis 2 -76.4660616355 -1.22D-05 4.09D-05 4.35D-05 288.8 + d= 0,ls=0.0,diis 3 -76.4660608151 8.20D-07 2.40D-05 5.41D-05 289.9 + d= 0,ls=0.0,diis 4 -76.4660652308 -4.42D-06 4.04D-06 1.05D-06 290.9 + d= 0,ls=0.0,diis 5 -76.4660653284 -9.76D-08 4.45D-07 9.05D-09 292.0 + d= 0,ls=0.0,diis 6 -76.4660653294 -9.99D-10 6.07D-08 2.78D-10 293.0 + + + Total DFT energy = -76.466065329397 + One electron energy = -122.762769199223 + Coulomb energy = 46.545837194018 + Exchange-Corr. energy = -9.312125549403 + Nuclear repulsion energy = 9.062992225211 + + Numeric. integr. density = 10.000000004434 + + Total iterative time = 6.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878176D+01 + MO Center= -3.6D-04, -2.6D-17, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974034 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.312679D-01 + MO Center= -3.1D-03, -3.1D-15, -8.4D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482516 1 O s 4 0.280645 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.837544D-01 + MO Center= 4.2D-03, 2.3D-15, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325125 1 O px 6 0.301016 1 O px + 71 -0.227636 3 H s 48 0.224884 2 H s + + Vector 4 Occ=2.000000D+00 E=-3.468832D-01 + MO Center= 6.4D-04, -1.4D-14, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359427 1 O pz 4 0.345274 1 O s + 8 0.320067 1 O pz 14 0.206029 1 O pz + 2 0.200243 1 O s 48 -0.175069 2 H s + 71 -0.175809 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.695741D-01 + MO Center= -5.1D-04, 9.0D-15, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428224 1 O py 7 0.365058 1 O py + 13 0.324364 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.237868D-02 + MO Center= 2.2D-02, -1.6D-14, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.481225 1 O s 50 -0.470821 2 H s + 73 -0.454915 3 H s 4 0.366168 1 O s + 49 -0.356203 2 H s 72 -0.351537 3 H s + 14 -0.191714 1 O pz 2 0.150950 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.509528D-02 + MO Center= -3.1D-02, 8.9D-14, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.641516 3 H s 50 2.624495 2 H s + 72 -0.813631 3 H s 49 0.796412 2 H s + 15 -0.645763 1 O px 12 -0.341999 1 O px + 71 -0.160679 3 H s 48 0.157262 2 H s + + Vector 8 Occ=0.000000D+00 E= 6.595381D-02 + MO Center= 6.7D-02, -9.3D-14, -6.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.389549 1 O s 49 -2.131265 2 H s + 72 -2.116936 3 H s 4 1.367328 1 O s + 17 -1.132181 1 O pz 50 -1.072448 2 H s + 73 -0.971856 3 H s 57 0.696342 2 H px + 80 -0.675390 3 H px 59 -0.554273 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.419621D-02 + MO Center= 4.3D-03, 1.5D-13, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.494148 1 O py 81 -0.314656 3 H py + 58 -0.304297 2 H py + + Vector 10 Occ=0.000000D+00 E= 9.877945D-02 + MO Center= 2.3D-01, -4.0D-13, 1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.432846 1 O pz 72 0.995204 3 H s + 50 -0.951918 2 H s 59 -0.483048 2 H pz + 57 0.461263 2 H px 15 0.319580 1 O px + 4 0.253737 1 O s 73 0.253986 3 H s + 5 0.236774 1 O s 14 -0.221702 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.009127D-01 + MO Center= -2.9D-01, 5.9D-14, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.938221 3 H s 50 2.744448 2 H s + 49 2.133492 2 H s 72 -2.036688 3 H s + 15 -1.532943 1 O px 80 -0.980172 3 H px + 82 -0.974367 3 H pz 57 -0.830662 2 H px + 59 0.811510 2 H pz 12 -0.537905 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477604D-01 + MO Center= 1.0D-02, -1.1D-13, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.206024 1 O px 49 -2.863025 2 H s + 72 2.802935 3 H s 50 -2.155694 2 H s + 73 2.142271 3 H s 12 1.389647 1 O px + 48 -0.939937 2 H s 71 0.940655 3 H s + 31 0.579391 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680166D-01 + MO Center= 1.9D-03, 1.6D-13, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.437602 1 O s 49 -1.646870 2 H s + 72 -1.646849 3 H s 59 -0.995789 2 H pz + 82 -0.979315 3 H pz 80 0.619077 3 H px + 57 -0.605104 2 H px 17 0.458309 1 O pz + 4 0.442455 1 O s 30 -0.424054 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.910774D-01 + MO Center= 1.2D-02, -2.4D-14, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.595641 2 H py 81 -1.568719 3 H py + 28 -0.471762 1 O d -2 55 0.230477 2 H py + 78 -0.230524 3 H py 65 -0.187091 2 H d -2 + 88 -0.183219 3 H d -2 66 0.167611 2 H d -1 + 89 -0.166468 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.138609D-01 + MO Center= -1.1D-02, 5.8D-13, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.984149 1 O py 81 -1.747648 3 H py + 58 -1.696852 2 H py 13 1.489020 1 O py + 29 -0.395459 1 O d -1 78 -0.278853 3 H py + 55 -0.265064 2 H py 88 -0.250696 3 H d -2 + 65 0.243309 2 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.157199D-01 + MO Center= -2.3D-03, -3.2D-13, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.579667 1 O s 72 -3.865783 3 H s + 49 -3.841316 2 H s 17 -2.513410 1 O pz + 14 -2.002500 1 O pz 4 1.474339 1 O s + 71 -1.103911 3 H s 48 -1.053110 2 H s + 82 0.644671 3 H pz 59 0.623855 2 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079962D-01 + MO Center= 1.2D-02, 4.0D-14, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.096837 2 H px 80 3.971761 3 H px + 15 -3.415075 1 O px 49 -3.345978 2 H s + 72 2.998685 3 H s 82 -1.833991 3 H pz + 59 1.681982 2 H pz 12 -1.194089 1 O px + 73 -0.858070 3 H s 50 0.803987 2 H s + + Vector 18 Occ=0.000000D+00 E= 3.126891D-01 + MO Center= 2.6D-01, 1.7D-15, -8.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.669144 1 O s 49 -5.394235 2 H s + 72 -4.314792 3 H s 4 4.115097 1 O s + 57 2.197742 2 H px 59 -2.031853 2 H pz + 80 -1.955615 3 H px 82 -1.531851 3 H pz + 50 -0.957026 2 H s 73 -0.539514 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.249113D-01 + MO Center= -2.7D-01, 3.4D-15, -9.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 8.302074 3 H s 49 -7.282222 2 H s + 80 3.188676 3 H px 57 2.804418 2 H px + 82 2.314665 3 H pz 73 2.077064 3 H s + 59 -1.981323 2 H pz 15 1.947210 1 O px + 50 -1.935335 2 H s 12 1.649465 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552491D-01 + MO Center= 5.1D-03, -3.5D-14, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 9.702745 2 H s 72 -9.637402 3 H s + 12 -3.627990 1 O px 15 -3.030618 1 O px + 57 -2.478905 2 H px 80 -2.443793 3 H px + 31 -1.960837 1 O d 1 71 -1.942526 3 H s + 48 1.899948 2 H s 50 1.501568 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950400D-01 + MO Center= 3.4D-03, -4.0D-15, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.945142 1 O s 49 -4.447359 2 H s + 72 -4.408747 3 H s 4 1.573023 1 O s + 32 1.195122 1 O d 2 59 -1.131741 2 H pz + 82 -1.110318 3 H pz 17 -0.929974 1 O pz + 30 -0.898788 1 O d 0 14 0.867968 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450733D-01 + MO Center= 1.9D-03, -1.5D-15, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.133752 1 O s 49 -1.992292 2 H s + 72 -1.982968 3 H s 14 -1.955454 1 O pz + 17 -1.890957 1 O pz 30 1.609761 1 O d 0 + 82 1.019640 3 H pz 59 1.004467 2 H pz + 4 0.987604 1 O s 57 0.616660 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.277417037412 0.000000000000 0.024329657383 + 0.000000000000 6.503089095005 0.000000000000 + 0.024329657383 0.000000000000 4.225672057593 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.002230 -0.001538 -0.001538 0.005307 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416 + + 2 2 0 0 -3.365449 -3.779154 -3.779154 4.192859 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.007358 0.007791 0.007791 -0.022940 + 2 0 2 0 -5.847488 -2.923744 -2.923744 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850120 -3.442865 -3.442865 2.035611 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 9.594869575175432E-007 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 359.8 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.11D+00 370.4 + 2 6 1.85D+00 379.3 + 3 9 1.59D-01 388.3 + 4 12 1.66D-02 398.0 + 5 15 4.65D-04 407.5 + 6 18 6.26D-05 416.1 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.0443 0.0000 -0.0432 + 2 0.0000 10.7151 0.0000 + 3 -0.0432 0.0000 10.7332 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.0442906 0.0000000 -0.0431938 + Y 0.0000000 10.7150696 0.0000000 + Z -0.0431938 0.0000000 10.7332067 + ----------------------------------------------- + Eigenvalues = 11.0501767 10.7150696 10.7273207 + Isotropic = 10.8308557 + Anisotropic = 0.3291525 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1216 0.0000 -0.0008 + 2 0.0000 0.1910 0.0000 + 3 -0.0008 0.0000 0.1410 + + average: 10.8308556513879 + I 0.151194815168880 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4284 0.0000 + 2 0.7417 0.0000 0.0397 + 3 0.0000 -0.0335 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0155 0.0000 + 2 0.0554 0.0000 0.0027 + 3 0.0000 -0.0015 0.0000 + average: -2.524659635724215E-015 + I -4.288077073051372E-016 + + Exiting AOResponse driver routine + ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0003-2 + ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.ramanpol_0003-2 + NWChem Property Module + ---------------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVTZ + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 10.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVTZ + + Time after variat. SCF: 338.7 + Time prior to 1st pass: 338.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 7245 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12956396 + Stack Space remaining (MW): 13.11 13106484 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4660331410 -8.55D+01 1.99D-04 4.02D-04 339.8 + d= 0,ls=0.0,diis 2 -76.4660623426 -2.92D-05 3.36D-05 3.11D-05 340.8 + d= 0,ls=0.0,diis 3 -76.4660647504 -2.41D-06 1.15D-05 5.71D-06 341.9 + d= 0,ls=0.0,diis 4 -76.4660653115 -5.61D-07 2.32D-06 2.02D-07 343.0 + d= 0,ls=0.0,diis 5 -76.4660653193 -7.76D-09 1.05D-06 1.20D-07 344.0 + + + Total DFT energy = -76.466065319301 + One electron energy = -122.762035161821 + Coulomb energy = 46.545003085962 + Exchange-Corr. energy = -9.312025793034 + Nuclear repulsion energy = 9.062992549592 + + Numeric. integr. density = 10.000000004457 + + Total iterative time = 5.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.878176D+01 + MO Center= 3.6D-04, 2.8D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974034 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.312680D-01 + MO Center= 3.1D-03, 3.7D-16, -8.4D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.482516 1 O s 4 0.280645 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.837546D-01 + MO Center= -4.2D-03, -2.9D-17, -9.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.325125 1 O px 6 0.301016 1 O px + 48 0.227635 2 H s 71 -0.224884 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.468833D-01 + MO Center= -6.4D-04, 6.6D-16, 1.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.359427 1 O pz 4 0.345274 1 O s + 8 0.320067 1 O pz 14 0.206029 1 O pz + 2 0.200243 1 O s 48 -0.175809 2 H s + 71 -0.175069 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.695742D-01 + MO Center= 5.1D-04, -6.1D-16, 7.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.428224 1 O py 7 0.365058 1 O py + 13 0.324364 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.237871D-02 + MO Center= -2.2D-02, 5.0D-15, -7.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.481224 1 O s 73 -0.470822 3 H s + 50 -0.454913 2 H s 4 0.366168 1 O s + 72 -0.356204 3 H s 49 -0.351537 2 H s + 14 -0.191714 1 O pz 2 0.150950 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.509525D-02 + MO Center= 3.1D-02, 8.0D-16, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.641515 2 H s 73 -2.624494 3 H s + 49 0.813630 2 H s 72 -0.796411 3 H s + 15 -0.645763 1 O px 12 -0.341998 1 O px + 48 0.160679 2 H s 71 -0.157262 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.595379D-02 + MO Center= -6.7D-02, 9.7D-16, -6.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.389547 1 O s 72 -2.131265 3 H s + 49 -2.116934 2 H s 4 1.367328 1 O s + 17 -1.132180 1 O pz 73 -1.072449 3 H s + 50 -0.971855 2 H s 80 -0.696343 3 H px + 57 0.675389 2 H px 82 -0.554273 3 H pz + + Vector 9 Occ=0.000000D+00 E= 9.419621D-02 + MO Center= -4.3D-03, -5.0D-15, 3.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.494148 1 O py 58 -0.314658 2 H py + 81 -0.304295 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.877943D-02 + MO Center= -2.3D-01, 3.9D-15, 1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.432839 1 O pz 49 0.995255 2 H s + 73 -0.951985 3 H s 82 -0.483066 3 H pz + 80 -0.461282 3 H px 15 -0.319619 1 O px + 4 0.253733 1 O s 50 0.254059 2 H s + 5 0.236765 1 O s 14 -0.221700 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.009127D-01 + MO Center= 2.9D-01, -1.1D-15, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.938216 2 H s 73 -2.744425 3 H s + 72 -2.133494 3 H s 49 2.036665 2 H s + 15 -1.532934 1 O px 57 -0.980175 2 H px + 59 0.974371 2 H pz 80 -0.830650 3 H px + 82 -0.811497 3 H pz 12 -0.537902 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477604D-01 + MO Center= -1.0D-02, 1.2D-15, 6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.206024 1 O px 72 2.863030 3 H s + 49 -2.802932 2 H s 73 2.155695 3 H s + 50 -2.142271 2 H s 12 1.389647 1 O px + 48 -0.940653 2 H s 71 0.939938 3 H s + 31 0.579391 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680166D-01 + MO Center= -1.9D-03, 3.1D-16, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.437603 1 O s 49 -1.646848 2 H s + 72 -1.646871 3 H s 82 -0.995790 3 H pz + 59 -0.979314 2 H pz 57 -0.619076 2 H px + 80 0.605104 3 H px 17 0.458309 1 O pz + 4 0.442455 1 O s 30 -0.424053 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.910774D-01 + MO Center= -1.2D-02, 1.7D-15, -5.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -1.595649 3 H py 58 1.568711 2 H py + 28 -0.471762 1 O d -2 55 0.230523 2 H py + 78 -0.230478 3 H py 88 -0.187092 3 H d -2 + 65 -0.183217 2 H d -2 89 -0.167612 3 H d -1 + 66 0.166467 2 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.138609D-01 + MO Center= 1.1D-02, 5.1D-14, -2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.984149 1 O py 58 -1.747655 2 H py + 81 -1.696846 3 H py 13 1.489020 1 O py + 29 -0.395459 1 O d -1 55 -0.278854 2 H py + 78 -0.265063 3 H py 65 0.250697 2 H d -2 + 88 -0.243308 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.157199D-01 + MO Center= 2.3D-03, -5.3D-14, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.579668 1 O s 49 -3.865791 2 H s + 72 -3.841308 3 H s 17 -2.513410 1 O pz + 14 -2.002500 1 O pz 4 1.474339 1 O s + 48 -1.103911 2 H s 71 -1.053110 3 H s + 59 0.644671 2 H pz 82 0.623856 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079962D-01 + MO Center= -1.2D-02, -7.2D-16, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 4.096846 3 H px 57 3.971753 2 H px + 15 -3.415074 1 O px 72 3.346003 3 H s + 49 -2.998668 2 H s 59 1.833997 2 H pz + 82 -1.681973 3 H pz 12 -1.194088 1 O px + 50 0.858073 2 H s 73 -0.803983 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.126890D-01 + MO Center= -2.6D-01, 2.8D-15, -8.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.669136 1 O s 72 -5.394267 3 H s + 49 -4.314750 2 H s 4 4.115093 1 O s + 80 -2.197744 3 H px 82 -2.031873 3 H pz + 57 1.955611 2 H px 59 -1.531827 2 H pz + 73 -0.957043 3 H s 50 -0.539497 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.249113D-01 + MO Center= 2.7D-01, -1.1D-15, -9.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 8.302105 2 H s 72 -7.282182 3 H s + 57 -3.188688 2 H px 80 -2.804403 3 H px + 59 2.314676 2 H pz 50 2.077068 2 H s + 82 -1.981309 3 H pz 15 -1.947209 1 O px + 73 -1.935329 3 H s 12 -1.649464 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552491D-01 + MO Center= -5.1D-03, -7.5D-15, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -9.702756 3 H s 49 9.637394 2 H s + 12 -3.627990 1 O px 15 -3.030618 1 O px + 80 -2.478907 3 H px 57 -2.443793 2 H px + 31 -1.960837 1 O d 1 48 1.942525 2 H s + 71 -1.899948 3 H s 50 1.497516 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950400D-01 + MO Center= -3.4D-03, 3.6D-15, -6.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.945142 1 O s 72 -4.447353 3 H s + 49 -4.408752 2 H s 4 1.573023 1 O s + 32 1.195122 1 O d 2 82 -1.131742 3 H pz + 59 -1.110317 2 H pz 17 -0.929974 1 O pz + 30 -0.898788 1 O d 0 14 0.867968 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450733D-01 + MO Center= -1.9D-03, 6.0D-15, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.133753 1 O s 49 -1.982974 2 H s + 72 -1.992287 3 H s 14 -1.955454 1 O pz + 17 -1.890957 1 O pz 30 1.609761 1 O d 0 + 59 1.019639 2 H pz 82 1.004468 3 H pz + 4 0.987604 1 O s 80 -0.616659 3 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10009567 + + moments of inertia (a.u.) + ------------------ + 2.277416903600 0.000000000000 -0.024329655330 + 0.000000000000 6.503088627764 0.000000000000 + -0.024329655330 0.000000000000 4.225671724164 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.002228 0.001540 0.001540 -0.005307 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416 + + 2 2 0 0 -3.365448 -3.779154 -3.779154 4.192859 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.007357 -0.007791 -0.007791 0.022940 + 2 0 2 0 -5.847486 -2.923743 -2.923743 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850118 -3.442865 -3.442865 2.035611 + + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 1740 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + SCF residual: 2.908535763614830E-006 + + +Iterative solution of linear equations + No. of variables 870 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 423.6 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 +File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 2.11D+00 432.9 + 2 6 1.85D+00 441.9 + 3 9 1.59D-01 451.0 + 4 12 1.66D-02 460.7 + 5 15 4.65D-04 470.5 + 6 18 6.26D-05 480.3 + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 11.0443 0.0000 0.0432 + 2 0.0000 10.7151 0.0000 + 3 0.0432 0.0000 10.7332 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 11.0442896 0.0000000 0.0431929 + Y 0.0000000 10.7150689 0.0000000 + Z 0.0431930 0.0000000 10.7332059 + ----------------------------------------------- + Eigenvalues = 11.0501754 10.7150689 10.7273200 + Isotropic = 10.8308548 + Anisotropic = 0.3291520 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.1216 0.0000 0.0008 + 2 0.0000 0.1910 0.0000 + 3 0.0008 0.0000 0.1410 + + average: 10.8308547909811 + I 0.151194883499671 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.4284 0.0000 + 2 0.7417 0.0000 -0.0397 + 3 0.0000 0.0336 0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 0.0155 0.0000 + 2 0.0554 0.0000 -0.0027 + 3 0.0000 0.0015 0.0000 + average: -2.360647958162196E-015 + I -1.751246627896171E-016 + + Exiting AOResponse driver routine + Stepsize : 1.039961178096381E-002 + + 3783.86 REAL 28.406861 + 3783.86 IMAGINARY 0.010009 + 3783.86 TOTAL 28.416870 + + Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.raman_0007-0009_nblock Writing modecounter= 3 Showing rminfo: (start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,resonance , 20.00000000) -rminfo( 1)=( 1591.56527072, 7.98382470, 0.00058239, 7.98440709) -rminfo( 2)=( 3680.14518782, 83.87165346, 0.02182388, 83.89347734) -rminfo( 3)=( 3783.76977351, 40.86100009, 0.00975850, 40.87075859) +rminfo( 1)=( 1591.50355325, 0.83486066, 0.00054855, 0.83540921) +rminfo( 2)=( 3680.21084174, 115.55593252, 0.04068208, 115.59661460) +rminfo( 3)=( 3783.85869562, 28.40686131, 0.01000883, 28.41687015) - Raman scattering data written to ./h2o_raman_4.resonance - - - Task times cpu: 54.1s wall: 55.7s - - - NWChem Input Module - ------------------- + Raman scattering data written to /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_4.resonance + Task times cpu: 359.8s wall: 447.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2440,12 +5563,11 @@ rminfo( 3)=( 3783.76977351, 40.86100009, 0.00975850, 40.87075859) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 992 992 4.88e+05 1.55e+04 1.19e+05 236 0 0 -number of processes/call 1.18e+00 2.16e+00 1.22e+00 2.31e+00 0.00e+00 -bytes total: 6.06e+08 2.01e+07 2.86e+08 1.72e+06 0.00e+00 0.00e+00 -bytes remote: 4.86e+08 8.38e+06 2.35e+08 -1.77e+06 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1168000 bytes - +calls: 6797 6797 3.52e+06 1.60e+06 8.50e+05 4430 0 3875 +number of processes/call 1.15e+00 1.09e+00 1.20e+00 2.64e+00 0.00e+00 +bytes total: 5.08e+09 1.52e+08 2.19e+09 1.52e+07 0.00e+00 3.10e+04 +bytes remote: 4.11e+09 5.12e+07 1.82e+09 -3.30e+07 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1740160 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2461,6 +5583,13 @@ MA usage statistics: maximum total M-bytes 2 114 + NWChem Input Module + ------------------- + + + + + CITATION -------- Please cite the following reference when publishing @@ -2478,17 +5607,18 @@ MA usage statistics: ---------------------- 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, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, - J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, 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. 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, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. - Total times cpu: 76.5s wall: 81.4s + Total times cpu: 387.3s wall: 480.5s