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