diff --git a/QA/tests/h2o_raman_2/h2o_raman_2.out b/QA/tests/h2o_raman_2/h2o_raman_2.out index 7fa3cf20a2..cc0d3a6cc4 100644 --- a/QA/tests/h2o_raman_2/h2o_raman_2.out +++ b/QA/tests/h2o_raman_2/h2o_raman_2.out @@ -1,5 +1,6 @@ - argument 1 = h2o_raman_2.nw - + argument 1 = ./h2o_raman_2.nw +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -41,6 +42,10 @@ raman resonance end +driver + clear +end + task dft optimize task dft raman ================================================================================ @@ -48,26 +53,26 @@ task dft raman - - - Northwest Computational Chemistry Package (NWChem) 6.5 + + + Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2014 + + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -83,29 +88,29 @@ task dft raman Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Fri Aug 29 14:58:04 2014 + hostname = g2 + program = /dtemp/niri/exec/nwchem66-09222015 + date = Tue Sep 22 16:56:36 2015 - compiled = Fri_Aug_29_10:57:30_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = h2o_raman_2.nw + compiled = Tue_Sep_22_16:02:45_2015 + source = /home/niri/nwchem/cascade/nwchem-6.6 + nwchem branch = 6.6 + nwchem revision = 27461 + ga revision = 10584 + input = ./h2o_raman_2.nw prefix = h2o_raman_2. data base = ./h2o_raman_2.db status = startup - nproc = 4 - time left = -1s + nproc = 32 + time left = 1772s Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428797 doubles = 400.0 Mbytes verify = yes @@ -114,17 +119,17 @@ task dft raman Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ -------------------------- @@ -133,30 +138,30 @@ task dft raman Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11920704 2 H 1.0000 0.75933475 0.00000000 -0.47682817 3 H 1.0000 -0.75933475 0.00000000 -0.47682817 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1194413826 @@ -165,21 +170,21 @@ task dft raman X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.96532 2 Stretch 1 3 0.96532 3 Bend 2 1 3 103.74015 - - + + XYZ format geometry ------------------- 3 @@ -187,7 +192,7 @@ task dft raman O 0.00000000 0.00000000 0.11920704 H 0.75933475 0.00000000 -0.47682817 H -0.75933475 0.00000000 -0.47682817 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -214,7 +219,8 @@ task dft raman library name resolved from: environment - library file name is: + library file name is: < + /home/scicons/cascade/apps/nwchem-6.5/src/basis/libraries/> Basis "ao basis" -> "" (spherical) ----- @@ -230,7 +236,7 @@ task dft raman 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -239,23 +245,23 @@ task dft raman 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -263,15 +269,15 @@ task dft raman 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 - + 2 S 1.22000000E-01 1.000000 - + 3 S 2.97400000E-02 1.000000 - + 4 P 7.27000000E-01 1.000000 - + 5 P 1.41000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -283,17 +289,20 @@ task dft raman perdew86 is a nonlocal functional; adding perdew81 local functional. - - + + Deleted DRIVER restart files + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + TDDFT h2o BP86/aug-cc-pVDZ - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -317,38 +326,38 @@ task dft raman Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + 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 0.11920704 2 H 1.0000 0.75933475 0.00000000 -0.47682817 3 H 1.0000 -0.75933475 0.00000000 -0.47682817 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1194413826 @@ -357,15 +366,15 @@ task dft raman X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -381,7 +390,7 @@ task dft raman convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -400,13 +409,13 @@ task dft raman 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 @@ -419,7 +428,7 @@ task dft raman Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -434,7 +443,7 @@ task dft raman dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -443,12 +452,12 @@ task dft raman XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.76548395 - + Non-variational initial energy ------------------------------ @@ -457,99 +466,99 @@ task dft raman 2-e energy = 36.497044 HOMO = -0.480548 LUMO = 0.011376 + + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90676 + Max. records in memory = 2 Max. recs in file = 412081810 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13019140 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.08 13080592 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4025193584 -8.55D+01 2.10D-02 3.97D-01 0.4 - d= 0,ls=0.0,diis 2 -76.3247685864 7.78D-02 1.14D-02 1.24D+00 0.6 - d= 0,ls=0.0,diis 3 -76.4430392576 -1.18D-01 1.40D-03 1.90D-02 0.8 - d= 0,ls=0.0,diis 4 -76.4447629003 -1.72D-03 2.23D-04 4.10D-04 1.0 - d= 0,ls=0.0,diis 5 -76.4448063403 -4.34D-05 4.93D-05 4.10D-07 1.2 - d= 0,ls=0.0,diis 6 -76.4448063857 -4.54D-08 3.51D-06 4.50D-08 1.4 - d= 0,ls=0.0,diis 7 -76.4448063903 -4.58D-09 1.68D-07 1.24D-10 1.6 + d= 0,ls=0.0,diis 1 -76.4025193583 -8.55D+01 2.10D-02 3.97D-01 3.4 + d= 0,ls=0.0,diis 2 -76.3247685864 7.78D-02 1.14D-02 1.24D+00 3.5 + d= 0,ls=0.0,diis 3 -76.4430392576 -1.18D-01 1.40D-03 1.90D-02 3.5 + d= 0,ls=0.0,diis 4 -76.4447629003 -1.72D-03 2.23D-04 4.10D-04 3.5 + d= 0,ls=0.0,diis 5 -76.4448063403 -4.34D-05 4.93D-05 4.10D-07 3.5 + d= 0,ls=0.0,diis 6 -76.4448063857 -4.54D-08 3.51D-06 4.50D-08 3.5 + d= 0,ls=0.0,diis 7 -76.4448063903 -4.58D-09 1.68D-07 1.24D-10 3.5 - Total DFT energy = -76.444806390290 - One electron energy = -122.773790879480 - Coulomb energy = 46.521282992459 - Exchange-Corr. energy = -9.311739885821 + Total DFT energy = -76.444806390278 + One electron energy = -122.773790879515 + Coulomb energy = 46.521282992514 + Exchange-Corr. energy = -9.311739885829 Nuclear repulsion energy = 9.119441382552 Numeric. integr. density = 9.999999090736 - Total iterative time = 1.5s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880372D+01 - MO Center= 4.5D-15, 5.7D-17, 1.2D-01, r^2= 1.5D-02 + MO Center= 4.6D-15, 6.7D-17, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004936 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.361153D-01 - MO Center= 6.8D-12, 3.5D-14, -8.7D-02, r^2= 5.0D-01 + MO Center= 6.8D-12, 3.4D-14, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448035 1 O s 3 0.352237 1 O s 24 0.216289 2 H s 33 0.216289 3 H s - + Vector 3 Occ=2.000000D+00 E=-4.856832D-01 - MO Center= -3.9D-12, 9.2D-15, -9.7D-02, r^2= 7.8D-01 + MO Center= -3.9D-12, 1.1D-14, -9.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517400 1 O px 24 0.363289 2 H s 33 -0.363289 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.480403D-01 - MO Center= 2.9D-12, 3.5D-14, 1.8D-01, r^2= 7.5D-01 + MO Center= 3.0D-12, 3.8D-14, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.549159 1 O pz 3 0.339046 1 O s 10 0.288975 1 O pz 24 -0.210295 2 H s 33 -0.210295 3 H s 2 0.171708 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.691607D-01 - MO Center= 1.7D-12, -5.4D-14, 7.2D-02, r^2= 7.3D-01 + MO Center= 1.7D-12, -4.5D-14, 7.2D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632456 1 O py 9 0.415487 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.078872D-02 - MO Center= -9.6D-11, 1.0D-12, -7.4D-01, r^2= 6.9D+00 + MO Center= 5.7D-11, 1.3D-13, -7.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.547908 1 O s 26 -0.520254 2 H s 35 -0.520254 3 H s 25 -0.344272 2 H s 34 -0.344272 3 H s 3 0.307608 1 O s 7 -0.171990 1 O pz 10 -0.159547 1 O pz - + Vector 7 Occ=0.000000D+00 E= 1.910421D-02 - MO Center= -1.2D-10, -4.6D-12, -7.7D-01, r^2= 1.2D+01 + MO Center= -6.3D-11, 2.2D-14, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.427769 2 H s 35 -2.427769 3 H s 11 -0.555296 1 O px 25 0.506768 2 H s 34 -0.506768 3 H s 5 -0.184031 1 O px 8 -0.181922 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.081315D-02 - MO Center= -1.9D-11, 1.3D-11, -5.2D-02, r^2= 1.0D+01 + MO Center= 7.3D-11, -3.2D-14, -5.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.343623 1 O s 13 -1.114627 1 O pz @@ -557,16 +566,16 @@ task dft raman 26 -0.920976 2 H s 35 -0.920976 3 H s 30 0.326768 2 H px 39 -0.326768 3 H px 7 0.263168 1 O pz 32 -0.258432 2 H pz - + Vector 9 Occ=0.000000D+00 E= 1.176464D-01 - MO Center= 5.4D-12, -3.7D-12, 2.5D-01, r^2= 5.9D+00 + MO Center= 5.5D-12, 6.4D-15, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.266976 1 O py 9 -0.267431 1 O py 6 -0.258399 1 O py - + Vector 10 Occ=0.000000D+00 E= 1.245759D-01 - MO Center= 1.6D-10, -2.1D-12, 7.1D-02, r^2= 6.9D+00 + MO Center= 1.8D-10, 8.7D-14, 7.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232464 1 O pz 25 0.601875 2 H s @@ -574,9 +583,9 @@ task dft raman 35 -0.370540 3 H s 3 -0.316868 1 O s 4 0.299881 1 O s 30 0.194658 2 H px 39 -0.194658 3 H px 32 -0.185697 2 H pz - + Vector 11 Occ=0.000000D+00 E= 1.302409D-01 - MO Center= -5.2D-11, 3.4D-12, -7.3D-01, r^2= 7.4D+00 + MO Center= -2.3D-10, 1.6D-14, -7.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.173065 2 H s 35 -2.173065 3 H s @@ -584,9 +593,9 @@ task dft raman 41 -0.484298 3 H pz 30 -0.422007 2 H px 39 -0.422007 3 H px 5 0.372361 1 O px 25 0.225406 2 H s 34 -0.225406 3 H s - + Vector 12 Occ=0.000000D+00 E= 1.751829D-01 - MO Center= -1.0D-10, 5.9D-12, 5.5D-01, r^2= 7.7D+00 + MO Center= -6.9D-12, 3.0D-14, 5.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.783734 1 O px 25 -2.248450 2 H s @@ -594,9 +603,9 @@ task dft raman 35 2.085353 3 H s 8 0.287558 1 O px 30 0.224722 2 H px 39 0.224722 3 H px 24 -0.177794 2 H s 33 0.177794 3 H s - + Vector 13 Occ=0.000000D+00 E= 2.151011D-01 - MO Center= 1.1D-10, -1.3D-12, -1.4D-01, r^2= 4.8D+00 + MO Center= 4.4D-12, -9.0D-14, -1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.687792 1 O s 25 -2.229313 2 H s @@ -604,15 +613,15 @@ task dft raman 32 -0.477173 2 H pz 41 -0.477173 3 H pz 26 -0.412232 2 H s 35 -0.412232 3 H s 30 -0.262537 2 H px 39 0.262537 3 H px - + Vector 14 Occ=0.000000D+00 E= 2.681144D-01 - MO Center= 3.1D-11, -5.9D-12, -5.0D-01, r^2= 3.8D+00 + MO Center= 3.1D-11, -2.7D-14, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.078759 2 H py 40 -1.078759 3 H py - + Vector 15 Occ=0.000000D+00 E= 2.752213D-01 - MO Center= 1.2D-10, 1.4D-12, -2.0D-02, r^2= 5.1D+00 + MO Center= -2.4D-12, -5.1D-14, -2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.540947 1 O s 25 -2.272959 2 H s @@ -620,17 +629,17 @@ task dft raman 10 -0.647497 1 O pz 32 0.606910 2 H pz 41 0.606910 3 H pz 30 0.419803 2 H px 39 -0.419803 3 H px 26 -0.376371 2 H s - + Vector 16 Occ=0.000000D+00 E= 3.044394D-01 - MO Center= -3.7D-11, -8.9D-12, -3.0D-01, r^2= 4.4D+00 + MO Center= -3.7D-11, -3.1D-14, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.273971 1 O py 31 -1.149142 2 H py 40 -1.149142 3 H py 9 0.542482 1 O py 6 0.174312 1 O py - + Vector 17 Occ=0.000000D+00 E= 4.333902D-01 - MO Center= -4.4D-11, -8.6D-13, -3.9D-01, r^2= 5.4D+00 + MO Center= -9.3D-12, -1.2D-15, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.391830 1 O px 30 -1.723539 2 H px @@ -638,9 +647,9 @@ task dft raman 41 1.300146 3 H pz 26 -1.134629 2 H s 35 1.134629 3 H s 8 0.325798 1 O px 5 0.160008 1 O px 25 0.160457 2 H s - + Vector 18 Occ=0.000000D+00 E= 4.800733D-01 - MO Center= -9.4D-10, 1.3D-12, -6.7D-01, r^2= 5.1D+00 + MO Center= 1.5D-10, 7.6D-15, -6.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.079763 1 O s 25 -2.703880 2 H s @@ -648,9 +657,9 @@ task dft raman 30 1.281524 2 H px 39 -1.281524 3 H px 32 -1.149723 2 H pz 41 -1.149723 3 H pz 26 -0.594678 2 H s 35 -0.594678 3 H s - + Vector 19 Occ=0.000000D+00 E= 5.030883D-01 - MO Center= 1.0D-09, 1.5D-12, -5.4D-01, r^2= 4.9D+00 + MO Center= -1.6D-10, -9.9D-15, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.256018 2 H s 34 -6.256018 3 H s @@ -658,7 +667,7 @@ task dft raman 11 -1.438013 1 O px 32 1.334855 2 H pz 41 -1.334855 3 H pz 26 1.278067 2 H s 35 -1.278067 3 H s 8 -1.195459 1 O px - + center of mass -------------- @@ -669,34 +678,96 @@ task dft raman 2.270969023714 0.000000000000 0.000000000000 0.000000000000 6.421267634361 0.000000000000 0.000000000000 0.000000000000 4.150298610647 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.712553 -0.356277 -0.356277 0.000000 - + 2 2 0 0 -3.428238 -3.773156 -3.773156 4.118075 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.836682 -2.918341 -2.918341 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.848798 -3.439318 -3.439318 2.029839 + + + 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: 41 + number of shells: 19 + 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 9.0 434 + H 0.35 45 11.0 434 + 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 + + NWChem DFT Gradient Module -------------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + charge = 0.00 wavefunction = closed shell @@ -707,21 +778,21 @@ task dft raman atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.225269 0.000000 0.000000 -0.009768 + 1 O 0.000000 0.000000 0.225269 -0.000000 -0.000000 -0.009768 2 H 1.434935 0.000000 -0.901075 -0.007314 0.000000 0.004884 3 H -1.434935 0.000000 -0.901075 0.007314 0.000000 0.004884 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.36 | + | CPU | 0.00 | 0.03 | ---------------------------------------- - | WALL | 0.00 | 0.43 | + | WALL | 0.02 | 0.05 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.44480639 0.0D+00 0.00877 0.00717 0.00000 0.00000 3.4 +@ 0 -76.44480639 0.0D+00 0.00877 0.00717 0.00000 0.00000 24.5 @@ -730,21 +801,21 @@ task dft raman -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96532 -0.00877 2 Stretch 1 3 0.96532 -0.00877 3 Bend 2 1 3 103.74015 -0.00065 - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -756,7 +827,7 @@ task dft raman Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -775,13 +846,13 @@ task dft raman 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 @@ -794,7 +865,7 @@ task dft raman Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -809,367 +880,7 @@ task dft raman 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-pVDZ - - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 - - Grid_pts file = ./h2o_raman_2.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90676 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13019140 - Stack Space remaining (MW): 13.11 13106844 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4448210858 -8.54D+01 9.43D-04 9.34D-04 2.6 - d= 0,ls=0.0,diis 2 -76.4449152841 -9.42D-05 2.11D-04 9.99D-05 2.8 - d= 0,ls=0.0,diis 3 -76.4449076576 7.63D-06 1.31D-04 1.86D-04 3.0 - d= 0,ls=0.0,diis 4 -76.4449244710 -1.68D-05 1.38D-05 1.63D-06 3.2 - d= 0,ls=0.0,diis 5 -76.4449246361 -1.65D-07 9.05D-07 5.99D-09 3.4 - d= 0,ls=0.0,diis 6 -76.4449246367 -5.90D-10 7.60D-08 9.68D-12 3.6 - - - Total DFT energy = -76.444924636704 - One electron energy = -122.557809664164 - Coulomb energy = 46.415386657009 - Exchange-Corr. energy = -9.299634279188 - Nuclear repulsion energy = 8.997132649638 - - Numeric. integr. density = 9.999999644303 - - Total iterative time = 1.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.880547D+01 - MO Center= -8.5D-10, 6.8D-19, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004918 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.305553D-01 - MO Center= -1.6D-09, 5.4D-17, -8.0D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.449447 1 O s 3 0.363334 1 O s - 24 0.209846 2 H s 33 0.209846 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.820115D-01 - MO Center= 6.6D-10, 5.6D-17, -9.5D-02, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.515730 1 O px 24 0.360221 2 H s - 33 -0.360221 3 H s 8 0.151210 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.465531D-01 - MO Center= -6.0D-10, 1.1D-16, 1.8D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.548582 1 O pz 3 0.334181 1 O s - 10 0.291056 1 O pz 24 -0.210497 2 H s - 33 -0.210497 3 H s 2 0.170139 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.680876D-01 - MO Center= -8.8D-10, 8.2D-17, 7.6D-02, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.632634 1 O py 9 0.416146 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.235231D-02 - MO Center= 7.2D-09, 3.4D-16, -7.3D-01, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.530888 1 O s 26 -0.509533 2 H s - 35 -0.509533 3 H s 25 -0.346393 2 H s - 34 -0.346393 3 H s 3 0.309465 1 O s - 7 -0.179539 1 O pz 10 -0.165366 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.813204D-02 - MO Center= -1.4D-08, 3.1D-16, -7.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.362376 2 H s 35 -2.362377 3 H s - 11 -0.547983 1 O px 25 0.498768 2 H s - 34 -0.498768 3 H s 5 -0.192199 1 O px - 8 -0.186454 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.939906D-02 - MO Center= 3.8D-08, -1.2D-15, -9.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 3.259697 1 O s 13 -1.054647 1 O pz - 26 -0.930334 2 H s 35 -0.930334 3 H s - 25 -0.879033 2 H s 34 -0.879033 3 H s - 30 0.334183 2 H px 39 -0.334183 3 H px - 7 0.264977 1 O pz 32 -0.259604 2 H pz - - Vector 9 Occ=0.000000D+00 E= 1.177850D-01 - MO Center= -1.6D-11, 1.5D-15, 2.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.260637 1 O py 9 -0.272249 1 O py - 6 -0.259340 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.234083D-01 - MO Center= 3.1D-08, -1.0D-15, 9.6D-02, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.284963 1 O pz 25 0.684221 2 H s - 34 0.684221 3 H s 3 -0.334594 1 O s - 26 -0.329240 2 H s 35 -0.329239 3 H s - 30 0.174289 2 H px 39 -0.174289 3 H px - 32 -0.159833 2 H pz 41 -0.159833 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.260235D-01 - MO Center= -6.8D-08, -2.9D-17, -7.2D-01, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.109836 2 H s 35 -2.109836 3 H s - 11 -0.796110 1 O px 32 0.465765 2 H pz - 41 -0.465765 3 H pz 30 -0.404025 2 H px - 39 -0.404025 3 H px 5 0.373288 1 O px - 24 -0.177312 2 H s 33 0.177312 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.747028D-01 - MO Center= 8.2D-09, 3.0D-16, 5.5D-01, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.797106 1 O px 25 -2.209892 2 H s - 34 2.209892 3 H s 26 -2.096722 2 H s - 35 2.096722 3 H s 8 0.276562 1 O px - 30 0.236969 2 H px 39 0.236969 3 H px - 24 -0.171243 2 H s 33 0.171243 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.128641D-01 - MO Center= 1.2D-08, -1.4D-15, -1.2D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.702812 1 O s 25 -2.209100 2 H s - 34 -2.209100 3 H s 13 -0.615531 1 O pz - 32 -0.484384 2 H pz 41 -0.484384 3 H pz - 26 -0.425152 2 H s 35 -0.425152 3 H s - 10 -0.239429 1 O pz 30 -0.236004 2 H px - - Vector 14 Occ=0.000000D+00 E= 2.665056D-01 - MO Center= 6.0D-09, -8.8D-16, -5.0D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.064970 2 H py 40 -1.064970 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.740221D-01 - MO Center= -1.8D-08, -5.7D-16, -1.0D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.517529 1 O s 25 -2.258443 2 H s - 34 -2.258443 3 H s 13 -1.950844 1 O pz - 10 -0.637281 1 O pz 32 0.600759 2 H pz - 41 0.600760 3 H pz 30 0.432900 2 H px - 39 -0.432900 3 H px 26 -0.375689 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.032020D-01 - MO Center= -6.5D-09, 2.6D-15, -2.9D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.273080 1 O py 31 -1.145418 2 H py - 40 -1.145418 3 H py 9 0.528903 1 O py - 6 0.171909 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.304588D-01 - MO Center= 2.4D-08, -3.6D-16, -3.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.385644 1 O px 30 -1.651486 2 H px - 39 -1.651486 3 H px 32 -1.293233 2 H pz - 41 1.293233 3 H pz 26 -1.108474 2 H s - 35 1.108474 3 H s 8 0.321711 1 O px - 5 0.159601 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.759112D-01 - MO Center= -3.7D-08, 1.3D-15, -6.8D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.914855 1 O s 25 -2.586128 2 H s - 34 -2.586128 3 H s 3 2.310490 1 O s - 30 1.275522 2 H px 39 -1.275522 3 H px - 32 -1.135042 2 H pz 41 -1.135042 3 H pz - 26 -0.588190 2 H s 35 -0.588190 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.978762D-01 - MO Center= 1.8D-08, 6.9D-17, -5.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 5.698958 2 H s 34 -5.698958 3 H s - 30 -2.909675 2 H px 39 -2.909675 3 H px - 11 -1.307595 1 O px 32 1.283277 2 H pz - 41 -1.283277 3 H pz 26 1.229928 2 H s - 35 -1.229928 3 H s 8 -1.151303 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.925565D-01 - MO Center= 3.1D-09, 5.3D-16, -4.0D-02, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 6.158540 2 H s 34 -6.158540 3 H s - 11 -2.282971 1 O px 30 -1.773448 2 H px - 39 -1.773448 3 H px 8 -1.004737 1 O px - 26 0.796990 2 H s 35 -0.796990 3 H s - 22 -0.618091 1 O d 1 32 0.607207 2 H pz - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.10478531 - - moments of inertia (a.u.) - ------------------ - 2.311646732970 0.000000000000 0.000000006789 - 0.000000000000 6.598291837448 0.000000000000 - 0.000000006789 0.000000000000 4.286645104478 - - 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 -0.711694 -0.379280 -0.379280 0.046866 - - 2 2 0 0 -3.398254 -3.825808 -3.825808 4.253363 - 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 -5.861089 -2.930545 -2.930545 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.870932 -3.468674 -3.468674 2.066417 - - Line search: - step= 1.00 grad=-4.4D-04 hess= 3.2D-04 energy= -76.444925 mode=downhill - new step= 0.68 predicted energy= -76.444957 - - -------- - Step 1 - -------- - - - 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 0.12163498 - 2 H 1.0000 0.76778798 0.00000000 -0.47804214 - 3 H 1.0000 -0.76778798 0.00000000 -0.47804214 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.0354692523 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000077 0.0000000000 0.0321169401 - - - NWChem DFT Module - ----------------- - - - TDDFT h2o BP86/aug-cc-pVDZ - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O aug-cc-pVDZ 9 23 4s3p2d - H aug-cc-pVDZ 5 9 3s2p - - - 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: 41 - number of shells: 19 - 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 9.0 434 - H 0.35 45 11.0 434 - 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 @@ -1186,299 +897,285 @@ TDDFT h2o BP86/aug-cc-pVDZ Time after variat. SCF: 3.7 Time prior to 1st pass: 3.7 - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90676 + Max. records in memory = 2 Max. recs in file = 412080523 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13019140 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.08 13080592 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449456073 -8.55D+01 2.95D-04 9.18D-05 3.9 - d= 0,ls=0.0,diis 2 -76.4449546656 -9.06D-06 7.02D-05 1.14D-05 4.2 - d= 0,ls=0.0,diis 3 -76.4449538753 7.90D-07 4.31D-05 2.02D-05 4.4 - d= 0,ls=0.0,diis 4 -76.4449557082 -1.83D-06 4.35D-06 1.62D-07 4.6 - d= 0,ls=0.0,diis 5 -76.4449557246 -1.64D-08 2.77D-07 5.67D-10 4.8 - d= 0,ls=0.0,diis 6 -76.4449557246 -5.61D-11 2.23D-08 8.18D-13 5.0 + d= 0,ls=0.0,diis 1 -76.4448210858 -8.54D+01 9.43D-04 9.34D-04 3.8 + d= 0,ls=0.0,diis 2 -76.4449152841 -9.42D-05 2.11D-04 9.99D-05 3.9 + d= 0,ls=0.0,diis 3 -76.4449076576 7.63D-06 1.31D-04 1.86D-04 3.9 + d= 0,ls=0.0,diis 4 -76.4449244710 -1.68D-05 1.38D-05 1.63D-06 3.9 + d= 0,ls=0.0,diis 5 -76.4449246361 -1.65D-07 9.05D-07 5.99D-09 3.9 + d= 0,ls=0.0,diis 6 -76.4449246367 -5.90D-10 7.60D-08 9.68D-12 3.9 - Total DFT energy = -76.444955724644 - One electron energy = -122.625642995578 - Coulomb energy = 46.448648320238 - Exchange-Corr. energy = -9.303430301641 - Nuclear repulsion energy = 9.035469252337 + Total DFT energy = -76.444924636679 + One electron energy = -122.557809664186 + Coulomb energy = 46.415386657043 + Exchange-Corr. energy = -9.299634279187 + Nuclear repulsion energy = 8.997132649650 - Numeric. integr. density = 9.999999414054 - - Total iterative time = 1.3s + Numeric. integr. density = 9.999999644303 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.880492D+01 - MO Center= -5.8D-10, 3.2D-19, 1.2D-01, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.880547D+01 + MO Center= -8.5D-10, 1.7D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.322940D-01 - MO Center= -1.1D-09, -1.0D-16, -8.2D-02, r^2= 5.0D-01 + 1 1.004918 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.305553D-01 + MO Center= -1.6D-09, -2.2D-16, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.449007 1 O s 3 0.359859 1 O s - 24 0.211871 2 H s 33 0.211871 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.831669D-01 - MO Center= 4.6D-10, 2.1D-17, -9.6D-02, r^2= 7.9D-01 + 2 0.449447 1 O s 3 0.363334 1 O s + 24 0.209846 2 H s 33 0.209846 3 H s + + Vector 3 Occ=2.000000D+00 E=-4.820115D-01 + MO Center= 6.6D-10, -1.1D-16, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.516250 1 O px 24 0.361194 2 H s - 33 -0.361194 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.470218D-01 - MO Center= -4.1D-10, -1.4D-17, 1.8D-01, r^2= 7.6D-01 + 5 0.515730 1 O px 24 0.360221 2 H s + 33 -0.360221 3 H s 8 0.151210 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.465531D-01 + MO Center= -6.0D-10, 3.1D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.548764 1 O pz 3 0.335731 1 O s - 10 0.290399 1 O pz 24 -0.210437 2 H s - 33 -0.210437 3 H s 2 0.170635 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.684249D-01 - MO Center= -6.0D-10, 5.0D-16, 7.5D-02, r^2= 7.3D-01 + 7 0.548582 1 O pz 3 0.334181 1 O s + 10 0.291056 1 O pz 24 -0.210497 2 H s + 33 -0.210497 3 H s 2 0.170139 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.680876D-01 + MO Center= -8.8D-10, 1.5D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.632576 1 O py 9 0.415942 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.184669D-02 - MO Center= 4.9D-09, -7.8D-16, -7.3D-01, r^2= 6.8D+00 + 6 0.632634 1 O py 9 0.416146 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.235231D-02 + MO Center= 7.3D-09, -5.2D-15, -7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.536304 1 O s 26 -0.512984 2 H s - 35 -0.512984 3 H s 25 -0.345698 2 H s - 34 -0.345698 3 H s 3 0.308873 1 O s - 7 -0.177129 1 O pz 10 -0.163523 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.844740D-02 - MO Center= -9.4D-09, -2.3D-16, -7.7D-01, r^2= 1.2D+01 + 4 0.530888 1 O s 26 -0.509533 2 H s + 35 -0.509533 3 H s 25 -0.346393 2 H s + 34 -0.346393 3 H s 3 0.309465 1 O s + 7 -0.179539 1 O pz 10 -0.165366 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.813204D-02 + MO Center= -1.4D-08, -2.1D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.383135 2 H s 35 -2.383135 3 H s - 11 -0.550340 1 O px 25 0.501196 2 H s - 34 -0.501196 3 H s 5 -0.189559 1 O px - 8 -0.184994 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.986251D-02 - MO Center= 2.5D-08, 1.9D-15, -8.3D-02, r^2= 1.1D+01 + 26 2.362376 2 H s 35 -2.362377 3 H s + 11 -0.547983 1 O px 25 0.498768 2 H s + 34 -0.498768 3 H s 5 -0.192199 1 O px + 8 -0.186454 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.939906D-02 + MO Center= 3.8D-08, -8.1D-15, -9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.287385 1 O s 13 -1.073936 1 O pz - 26 -0.927522 2 H s 35 -0.927522 3 H s - 25 -0.899514 2 H s 34 -0.899514 3 H s - 30 0.332005 2 H px 39 -0.332005 3 H px - 7 0.264478 1 O pz 32 -0.259418 2 H pz - - Vector 9 Occ=0.000000D+00 E= 1.177419D-01 - MO Center= -1.2D-11, -8.0D-15, 2.5D-01, r^2= 5.9D+00 + 4 3.259697 1 O s 13 -1.054647 1 O pz + 26 -0.930334 2 H s 35 -0.930334 3 H s + 25 -0.879033 2 H s 34 -0.879033 3 H s + 30 0.334183 2 H px 39 -0.334183 3 H px + 7 0.264977 1 O pz 32 -0.259604 2 H pz + + Vector 9 Occ=0.000000D+00 E= 1.177850D-01 + MO Center= -1.6D-11, 1.1D-14, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.262649 1 O py 9 -0.270741 1 O py - 6 -0.259044 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.237724D-01 - MO Center= 1.6D-08, 2.2D-15, 8.8D-02, r^2= 6.8D+00 + 12 1.260637 1 O py 9 -0.272249 1 O py + 6 -0.259340 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.234083D-01 + MO Center= 3.1D-08, 3.0D-15, 9.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.268661 1 O pz 25 0.658792 2 H s - 34 0.658792 3 H s 26 -0.342375 2 H s - 35 -0.342375 3 H s 3 -0.329285 1 O s - 30 0.180849 2 H px 39 -0.180849 3 H px - 32 -0.168024 2 H pz 41 -0.168024 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.273620D-01 - MO Center= -4.0D-08, 8.1D-17, -7.2D-01, r^2= 7.4D+00 + 13 1.284963 1 O pz 25 0.684221 2 H s + 34 0.684221 3 H s 3 -0.334594 1 O s + 26 -0.329240 2 H s 35 -0.329239 3 H s + 30 0.174289 2 H px 39 -0.174289 3 H px + 32 -0.159833 2 H pz 41 -0.159833 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.260235D-01 + MO Center= -6.7D-08, 2.4D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.128180 2 H s 35 -2.128180 3 H s - 11 -0.820562 1 O px 32 0.471560 2 H pz - 41 -0.471560 3 H pz 30 -0.409621 2 H px - 39 -0.409621 3 H px 5 0.373071 1 O px - 24 -0.174061 2 H s 33 0.174061 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.748431D-01 - MO Center= 5.9D-09, -2.7D-16, 5.5D-01, r^2= 7.8D+00 + 26 2.109836 2 H s 35 -2.109836 3 H s + 11 -0.796110 1 O px 32 0.465765 2 H pz + 41 -0.465765 3 H pz 30 -0.404025 2 H px + 39 -0.404025 3 H px 5 0.373288 1 O px + 24 -0.177312 2 H s 33 0.177312 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.747028D-01 + MO Center= 8.2D-09, -4.1D-16, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.793664 1 O px 25 -2.222355 2 H s - 34 2.222355 3 H s 26 -2.094510 2 H s - 35 2.094510 3 H s 8 0.280004 1 O px - 30 0.233406 2 H px 39 0.233406 3 H px - 24 -0.173276 2 H s 33 0.173276 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.135566D-01 - MO Center= 8.1D-09, 1.7D-15, -1.3D-01, r^2= 4.9D+00 + 11 2.797106 1 O px 25 -2.209892 2 H s + 34 2.209892 3 H s 26 -2.096722 2 H s + 35 2.096722 3 H s 8 0.276562 1 O px + 30 0.236969 2 H px 39 0.236969 3 H px + 24 -0.171243 2 H s 33 0.171243 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.128641D-01 + MO Center= 1.2D-08, -3.5D-16, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.698935 1 O s 25 -2.215920 2 H s - 34 -2.215920 3 H s 13 -0.618237 1 O pz - 32 -0.482166 2 H pz 41 -0.482166 3 H pz - 26 -0.421147 2 H s 35 -0.421147 3 H s - 30 -0.244241 2 H px 39 0.244241 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.670149D-01 - MO Center= 4.2D-09, 6.3D-16, -5.0D-01, r^2= 3.8D+00 + 4 4.702812 1 O s 25 -2.209100 2 H s + 34 -2.209100 3 H s 13 -0.615531 1 O pz + 32 -0.484384 2 H pz 41 -0.484384 3 H pz + 26 -0.425152 2 H s 35 -0.425152 3 H s + 10 -0.239429 1 O pz 30 -0.236004 2 H px + + Vector 14 Occ=0.000000D+00 E= 2.665056D-01 + MO Center= 6.0D-09, 7.2D-16, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.069276 2 H py 40 -1.069276 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.743961D-01 - MO Center= -1.3D-08, 2.7D-15, -1.3D-02, r^2= 5.1D+00 + 31 1.064970 2 H py 40 -1.064970 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.740221D-01 + MO Center= -1.8D-08, -2.8D-15, -1.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.524783 1 O s 25 -2.262953 2 H s - 34 -2.262953 3 H s 13 -1.951000 1 O pz - 10 -0.640507 1 O pz 32 0.602688 2 H pz - 41 0.602688 3 H pz 30 0.428796 2 H px - 39 -0.428796 3 H px 26 -0.375897 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.035887D-01 - MO Center= -4.5D-09, 1.3D-15, -2.9D-01, r^2= 4.4D+00 + 4 4.517529 1 O s 25 -2.258443 2 H s + 34 -2.258443 3 H s 13 -1.950844 1 O pz + 10 -0.637281 1 O pz 32 0.600759 2 H pz + 41 0.600760 3 H pz 30 0.432900 2 H px + 39 -0.432900 3 H px 26 -0.375689 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.032020D-01 + MO Center= -6.5D-09, 2.7D-15, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.273347 1 O py 31 -1.146585 2 H py - 40 -1.146585 3 H py 9 0.533181 1 O py - 6 0.172674 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.313888D-01 - MO Center= 1.6D-08, 3.0D-17, -3.9D-01, r^2= 5.4D+00 + 12 1.273080 1 O py 31 -1.145418 2 H py + 40 -1.145418 3 H py 9 0.528903 1 O py + 6 0.171909 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.304588D-01 + MO Center= 2.4D-08, 1.5D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.387562 1 O px 30 -1.674144 2 H px - 39 -1.674144 3 H px 32 -1.295322 2 H pz - 41 1.295322 3 H pz 26 -1.116508 2 H s - 35 1.116508 3 H s 8 0.322882 1 O px - 5 0.159703 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.772390D-01 - MO Center= -2.7D-08, -1.7D-15, -6.8D-01, r^2= 5.1D+00 + 11 2.385644 1 O px 30 -1.651486 2 H px + 39 -1.651486 3 H px 32 -1.293233 2 H pz + 41 1.293233 3 H pz 26 -1.108474 2 H s + 35 1.108474 3 H s 8 0.321711 1 O px + 5 0.159601 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.759112D-01 + MO Center= -3.7D-08, -3.9D-17, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.966583 1 O s 25 -2.623145 2 H s - 34 -2.623145 3 H s 3 2.330574 1 O s - 30 1.277526 2 H px 39 -1.277526 3 H px - 32 -1.139735 2 H pz 41 -1.139735 3 H pz - 26 -0.590206 2 H s 35 -0.590206 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.995481D-01 - MO Center= 1.4D-08, -3.2D-16, -5.5D-01, r^2= 4.9D+00 + 4 4.914855 1 O s 25 -2.586128 2 H s + 34 -2.586129 3 H s 3 2.310490 1 O s + 30 1.275522 2 H px 39 -1.275522 3 H px + 32 -1.135042 2 H pz 41 -1.135042 3 H pz + 26 -0.588190 2 H s 35 -0.588190 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.978762D-01 + MO Center= 1.9D-08, 6.3D-16, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.868635 2 H s 34 -5.868635 3 H s - 30 -2.956445 2 H px 39 -2.956445 3 H px - 11 -1.347548 1 O px 32 1.299522 2 H pz - 41 -1.299522 3 H pz 26 1.244681 2 H s - 35 -1.244681 3 H s 8 -1.165014 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.924659D-01 - MO Center= 1.9D-09, 1.5D-16, -4.5D-02, r^2= 4.0D+00 + 25 5.698958 2 H s 34 -5.698958 3 H s + 30 -2.909675 2 H px 39 -2.909675 3 H px + 11 -1.307595 1 O px 32 1.283277 2 H pz + 41 -1.283277 3 H pz 26 1.229928 2 H s + 35 -1.229928 3 H s 8 -1.151303 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.925565D-01 + MO Center= 3.0D-09, -4.6D-16, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.132240 2 H s 34 -6.132240 3 H s - 11 -2.264582 1 O px 30 -1.749731 2 H px - 39 -1.749731 3 H px 8 -0.986510 1 O px - 26 0.786073 2 H s 35 -0.786073 3 H s - 22 -0.618151 1 O d 1 32 0.588651 2 H pz - + 25 6.158540 2 H s 34 -6.158540 3 H s + 11 -2.282971 1 O px 30 -1.773448 2 H px + 39 -1.773448 3 H px 8 -1.004737 1 O px + 26 0.796990 2 H s 35 -0.796990 3 H s + 22 -0.618091 1 O d 1 32 0.607207 2 H pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10303197 + x = -0.00000000 y = 0.00000000 z = 0.10478531 moments of inertia (a.u.) ------------------ - 2.298806036528 0.000000000000 0.000000004628 - 0.000000000000 6.542024696636 0.000000000000 - 0.000000004628 0.000000000000 4.243218660109 - + 2.311646732555 0.000000000000 0.000000006789 + 0.000000000000 6.598291837455 0.000000000000 + 0.000000006789 0.000000000000 4.286645104900 + 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 -0.711982 -0.372049 -0.372049 0.032117 - - 2 2 0 0 -3.407825 -3.809049 -3.809049 4.210273 - 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 -5.853400 -2.926700 -2.926700 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.711694 -0.379280 -0.379280 0.046866 + + 2 2 0 0 -3.398254 -3.825808 -3.825808 4.253363 + 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 -5.861089 -2.930545 -2.930545 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.863962 -3.459393 -3.459393 2.054823 + 2 0 0 2 -4.870932 -3.468674 -3.468674 2.066417 + + Line search: + step= 1.00 grad=-4.4D-04 hess= 3.2D-04 energy= -76.444925 mode=downhill + new step= 0.68 predicted energy= -76.444957 + -------- + Step 1 + -------- + + + 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 0.12163498 + 2 H 1.0000 0.76778798 0.00000000 -0.47804214 + 3 H 1.0000 -0.76778798 0.00000000 -0.47804214 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + Effective nuclear repulsion energy (a.u.) 9.0354692557 - NWChem DFT Gradient Module - -------------------------- - - - TDDFT h2o BP86/aug-cc-pVDZ - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.229857 0.000000 0.000000 -0.000539 - 2 H 1.450909 0.000000 -0.903369 0.000135 0.000000 0.000270 - 3 H -1.450909 0.000000 -0.903369 -0.000135 0.000000 0.000270 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.33 | - ---------------------------------------- - | WALL | 0.00 | 0.41 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.44495572 -1.5D-04 0.00029 0.00017 0.00777 0.01601 8.1 - 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 0.97422 -0.00006 - 2 Stretch 1 3 0.97422 -0.00006 - 3 Bend 2 1 3 104.01711 0.00029 - - + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000077 0.0000000000 0.0321169385 + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1490,7 +1187,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1509,13 +1206,13 @@ TDDFT h2o BP86/aug-cc-pVDZ 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 @@ -1528,7 +1225,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1543,7 +1240,7 @@ TDDFT h2o BP86/aug-cc-pVDZ dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1557,94 +1254,530 @@ TDDFT h2o BP86/aug-cc-pVDZ TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 5.7 - Time prior to 1st pass: 5.7 + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90676 + Max. records in memory = 2 Max. recs in file = 412080523 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13019140 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.08 13080592 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449560326 -8.55D+01 6.60D-05 4.97D-06 5.9 - d= 0,ls=0.0,diis 2 -76.4449566987 -6.66D-07 7.89D-06 1.80D-07 6.1 - d= 0,ls=0.0,diis 3 -76.4449566967 1.92D-09 5.38D-06 2.13D-07 6.3 + d= 0,ls=0.0,diis 1 -76.4449456073 -8.55D+01 2.95D-04 9.18D-05 4.1 + d= 0,ls=0.0,diis 2 -76.4449546656 -9.06D-06 7.02D-05 1.14D-05 4.1 + d= 0,ls=0.0,diis 3 -76.4449538753 7.90D-07 4.31D-05 2.02D-05 4.1 + d= 0,ls=0.0,diis 4 -76.4449557081 -1.83D-06 4.35D-06 1.62D-07 4.1 + d= 0,ls=0.0,diis 5 -76.4449557245 -1.64D-08 2.77D-07 5.67D-10 4.2 + d= 0,ls=0.0,diis 6 -76.4449557246 -5.61D-11 2.23D-08 8.18D-13 4.2 - Total DFT energy = -76.444956696742 - One electron energy = -122.624589284984 - Coulomb energy = 46.448581629431 - Exchange-Corr. energy = -9.303465109702 - Nuclear repulsion energy = 9.034516068513 + Total DFT energy = -76.444955724598 + One electron energy = -122.625643001602 + Coulomb energy = 46.448648323253 + Exchange-Corr. energy = -9.303430301982 + Nuclear repulsion energy = 9.035469255732 - Numeric. integr. density = 9.999999402664 - - Total iterative time = 0.7s + Numeric. integr. density = 9.999999414054 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.880498D+01 - MO Center= 1.0D-11, -2.3D-19, 1.2D-01, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.880492D+01 + MO Center= -5.8D-10, -5.5D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.322940D-01 + MO Center= -1.1D-09, 7.0D-16, -8.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.449007 1 O s 3 0.359859 1 O s + 24 0.211871 2 H s 33 0.211871 3 H s + + Vector 3 Occ=2.000000D+00 E=-4.831669D-01 + MO Center= 4.6D-10, -4.3D-17, -9.6D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.516250 1 O px 24 0.361194 2 H s + 33 -0.361194 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.470218D-01 + MO Center= -4.2D-10, 1.3D-16, 1.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.548764 1 O pz 3 0.335731 1 O s + 10 0.290399 1 O pz 24 -0.210437 2 H s + 33 -0.210437 3 H s 2 0.170635 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.684249D-01 + MO Center= -6.0D-10, -1.9D-16, 7.5D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.632576 1 O py 9 0.415942 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.184669D-02 + MO Center= 5.0D-09, 1.1D-15, -7.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.536304 1 O s 26 -0.512984 2 H s + 35 -0.512984 3 H s 25 -0.345698 2 H s + 34 -0.345698 3 H s 3 0.308873 1 O s + 7 -0.177129 1 O pz 10 -0.163523 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.844740D-02 + MO Center= -9.3D-09, 3.3D-16, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.383135 2 H s 35 -2.383135 3 H s + 11 -0.550340 1 O px 25 0.501196 2 H s + 34 -0.501196 3 H s 5 -0.189559 1 O px + 8 -0.184994 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.986251D-02 + MO Center= 2.5D-08, 1.9D-14, -8.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.287385 1 O s 13 -1.073936 1 O pz + 26 -0.927522 2 H s 35 -0.927522 3 H s + 25 -0.899514 2 H s 34 -0.899514 3 H s + 30 0.332005 2 H px 39 -0.332005 3 H px + 7 0.264478 1 O pz 32 -0.259418 2 H pz + + Vector 9 Occ=0.000000D+00 E= 1.177419D-01 + MO Center= -1.2D-11, -2.8D-14, 2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.262649 1 O py 9 -0.270741 1 O py + 6 -0.259044 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.237724D-01 + MO Center= 1.6D-08, 3.0D-15, 8.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.268661 1 O pz 25 0.658792 2 H s + 34 0.658792 3 H s 26 -0.342375 2 H s + 35 -0.342375 3 H s 3 -0.329285 1 O s + 30 0.180849 2 H px 39 -0.180849 3 H px + 32 -0.168024 2 H pz 41 -0.168024 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.273620D-01 + MO Center= -4.0D-08, 7.0D-16, -7.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.128180 2 H s 35 -2.128180 3 H s + 11 -0.820562 1 O px 32 0.471560 2 H pz + 41 -0.471560 3 H pz 30 -0.409621 2 H px + 39 -0.409621 3 H px 5 0.373071 1 O px + 24 -0.174061 2 H s 33 0.174061 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.748431D-01 + MO Center= 5.8D-09, 9.2D-16, 5.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.793664 1 O px 25 -2.222355 2 H s + 34 2.222355 3 H s 26 -2.094510 2 H s + 35 2.094510 3 H s 8 0.280004 1 O px + 30 0.233406 2 H px 39 0.233406 3 H px + 24 -0.173276 2 H s 33 0.173276 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.135566D-01 + MO Center= 8.2D-09, 1.8D-15, -1.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.698935 1 O s 25 -2.215920 2 H s + 34 -2.215920 3 H s 13 -0.618237 1 O pz + 32 -0.482166 2 H pz 41 -0.482166 3 H pz + 26 -0.421147 2 H s 35 -0.421147 3 H s + 30 -0.244241 2 H px 39 0.244241 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.670149D-01 + MO Center= 4.1D-09, -3.9D-15, -5.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.069276 2 H py 40 -1.069276 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.743961D-01 + MO Center= -1.3D-08, 2.6D-15, -1.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.524783 1 O s 25 -2.262953 2 H s + 34 -2.262953 3 H s 13 -1.951000 1 O pz + 10 -0.640507 1 O pz 32 0.602688 2 H pz + 41 0.602688 3 H pz 30 0.428796 2 H px + 39 -0.428796 3 H px 26 -0.375897 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.035887D-01 + MO Center= -4.5D-09, 2.9D-16, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.273347 1 O py 31 -1.146585 2 H py + 40 -1.146585 3 H py 9 0.533181 1 O py + 6 0.172674 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.313888D-01 + MO Center= 1.6D-08, -6.9D-17, -3.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.387562 1 O px 30 -1.674144 2 H px + 39 -1.674144 3 H px 32 -1.295322 2 H pz + 41 1.295322 3 H pz 26 -1.116508 2 H s + 35 1.116508 3 H s 8 0.322882 1 O px + 5 0.159703 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.772390D-01 + MO Center= -2.8D-08, 4.2D-16, -6.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.966583 1 O s 25 -2.623145 2 H s + 34 -2.623145 3 H s 3 2.330574 1 O s + 30 1.277526 2 H px 39 -1.277526 3 H px + 32 -1.139735 2 H pz 41 -1.139735 3 H pz + 26 -0.590206 2 H s 35 -0.590206 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.995481D-01 + MO Center= 1.5D-08, 7.1D-17, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.868635 2 H s 34 -5.868635 3 H s + 30 -2.956445 2 H px 39 -2.956445 3 H px + 11 -1.347548 1 O px 32 1.299522 2 H pz + 41 -1.299522 3 H pz 26 1.244681 2 H s + 35 -1.244681 3 H s 8 -1.165014 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.924659D-01 + MO Center= 1.8D-09, 2.9D-16, -4.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 6.132240 2 H s 34 -6.132240 3 H s + 11 -2.264582 1 O px 30 -1.749731 2 H px + 39 -1.749731 3 H px 8 -0.986510 1 O px + 26 0.786073 2 H s 35 -0.786073 3 H s + 22 -0.618151 1 O d 1 32 0.588651 2 H pz + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.10303197 + + moments of inertia (a.u.) + ------------------ + 2.298806035115 0.000000000000 0.000000004628 + 0.000000000000 6.542024691701 0.000000000000 + 0.000000004628 0.000000000000 4.243218656586 + + 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 -0.711982 -0.372049 -0.372049 0.032117 + + 2 2 0 0 -3.407825 -3.809049 -3.809049 4.210273 + 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 -5.853400 -2.926700 -2.926700 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.863962 -3.459393 -3.459393 2.054823 + + + 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: 41 + number of shells: 19 + 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 9.0 434 + H 0.35 45 11.0 434 + 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + TDDFT h2o BP86/aug-cc-pVDZ + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 0.000000 0.229857 -0.000000 0.000000 -0.000539 + 2 H 1.450909 0.000000 -0.903369 0.000135 -0.000000 0.000270 + 3 H -1.450909 0.000000 -0.903369 -0.000135 -0.000000 0.000270 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.03 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -76.44495572 -1.5D-04 0.00029 0.00017 0.00777 0.01601 25.8 + 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 0.97422 -0.00006 + 2 Stretch 1 3 0.97422 -0.00006 + 3 Bend 2 1 3 104.01711 0.00029 + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVDZ + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O aug-cc-pVDZ 9 23 4s3p2d + H aug-cc-pVDZ 5 9 3s2p + + + 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: 41 + number of shells: 19 + 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 9.0 434 + H 0.35 45 11.0 434 + 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-pVDZ + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 + + Grid_pts file = ./h2o_raman_2.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 412078963 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.08 13080592 + Stack Space remaining (MW): 13.11 13106836 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4449560326 -8.55D+01 6.60D-05 4.97D-06 4.4 + d= 0,ls=0.0,diis 2 -76.4449566986 -6.66D-07 7.89D-06 1.80D-07 4.4 + d= 0,ls=0.0,diis 3 -76.4449566967 1.92D-09 5.38D-06 2.13D-07 4.4 + + + Total DFT energy = -76.444956696695 + One electron energy = -122.624589286524 + Coulomb energy = 46.448581630872 + Exchange-Corr. energy = -9.303465109862 + Nuclear repulsion energy = 9.034516068819 + + Numeric. integr. density = 9.999999402664 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.880498D+01 + MO Center= 1.0D-11, 6.5D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004923 1 O s + Vector 2 Occ=2.000000D+00 E=-9.323461D-01 - MO Center= -5.4D-12, 1.3D-16, -8.2D-02, r^2= 5.0D-01 + MO Center= -5.4D-12, -1.5D-16, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448974 1 O s 3 0.359828 1 O s 24 0.211927 2 H s 33 0.211927 3 H s - + Vector 3 Occ=2.000000D+00 E=-4.827957D-01 - MO Center= 6.1D-12, -7.4D-18, -9.5D-02, r^2= 7.9D-01 + MO Center= 5.9D-12, 6.1D-17, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516328 1 O px 24 0.360990 2 H s 33 -0.360990 3 H s 8 0.150158 1 O px - + Vector 4 Occ=2.000000D+00 E=-3.473253D-01 - MO Center= -9.0D-13, 3.2D-17, 1.8D-01, r^2= 7.6D-01 + MO Center= -1.6D-12, -2.1D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548499 1 O pz 3 0.336141 1 O s 10 0.289966 1 O pz 24 -0.210704 2 H s 33 -0.210704 3 H s 2 0.170901 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.684329D-01 - MO Center= 4.9D-12, -5.0D-16, 7.6D-02, r^2= 7.3D-01 + MO Center= 4.9D-12, 1.4D-15, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632581 1 O py 9 0.415942 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.188459D-02 - MO Center= 1.1D-10, -3.0D-16, -7.3D-01, r^2= 6.8D+00 + MO Center= -2.5D-10, -9.1D-16, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.535444 1 O s 26 -0.512724 2 H s 35 -0.512724 3 H s 25 -0.345394 2 H s 34 -0.345394 3 H s 3 0.308576 1 O s 7 -0.177418 1 O pz 10 -0.163720 1 O pz - + Vector 7 Occ=0.000000D+00 E= 1.845288D-02 - MO Center= 3.9D-10, -6.6D-17, -7.7D-01, r^2= 1.2D+01 + MO Center= 3.5D-10, 6.3D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.384897 2 H s 35 -2.384897 3 H s 11 -0.549908 1 O px 25 0.501347 2 H s 34 -0.501347 3 H s 5 -0.189709 1 O px 8 -0.185089 1 O px - + Vector 8 Occ=0.000000D+00 E= 8.982576D-02 - MO Center= -7.3D-10, 2.0D-15, -8.4D-02, r^2= 1.1D+01 + MO Center= -7.2D-10, -5.4D-15, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.286606 1 O s 13 -1.074423 1 O pz @@ -1652,16 +1785,16 @@ TDDFT h2o BP86/aug-cc-pVDZ 25 -0.899446 2 H s 34 -0.899446 3 H s 30 0.330970 2 H px 39 -0.330970 3 H px 7 0.264650 1 O pz 32 -0.260535 2 H pz - + Vector 9 Occ=0.000000D+00 E= 1.177589D-01 - MO Center= -1.5D-11, -7.6D-16, 2.5D-01, r^2= 5.9D+00 + MO Center= -1.5D-11, -6.4D-15, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.262109 1 O py 9 -0.270985 1 O py 6 -0.259078 1 O py - + Vector 10 Occ=0.000000D+00 E= 1.238340D-01 - MO Center= 2.6D-09, -1.0D-15, 9.1D-02, r^2= 6.8D+00 + MO Center= -1.3D-09, 1.1D-14, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.268330 1 O pz 25 0.657792 2 H s @@ -1669,9 +1802,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 35 -0.342857 3 H s 3 -0.329410 1 O s 30 0.180925 2 H px 39 -0.180925 3 H px 32 -0.168224 2 H pz 41 -0.168224 3 H pz - + Vector 11 Occ=0.000000D+00 E= 1.272675D-01 - MO Center= -1.0D-09, 7.7D-17, -7.2D-01, r^2= 7.4D+00 + MO Center= 1.9D-09, 2.0D-15, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.124900 2 H s 35 -2.124900 3 H s @@ -1679,9 +1812,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 41 -0.471150 3 H pz 30 -0.408960 2 H px 39 -0.408960 3 H px 5 0.373041 1 O px 24 -0.174892 2 H s 33 0.174892 3 H s - + Vector 12 Occ=0.000000D+00 E= 1.747900D-01 - MO Center= -1.4D-09, -2.9D-16, 5.5D-01, r^2= 7.8D+00 + MO Center= -5.8D-11, -1.6D-15, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.793340 1 O px 25 -2.222949 2 H s @@ -1689,9 +1822,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 35 2.100172 3 H s 8 0.279286 1 O px 30 0.235027 2 H px 39 0.235027 3 H px 24 -0.173001 2 H s 33 0.173001 3 H s - + Vector 13 Occ=0.000000D+00 E= 2.137843D-01 - MO Center= -3.7D-10, 1.9D-16, -1.3D-01, r^2= 4.9D+00 + MO Center= -1.5D-10, -5.9D-16, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.692558 1 O s 25 -2.214583 2 H s @@ -1699,15 +1832,15 @@ TDDFT h2o BP86/aug-cc-pVDZ 32 -0.482739 2 H pz 41 -0.482739 3 H pz 26 -0.419775 2 H s 35 -0.419775 3 H s 30 -0.246708 2 H px 39 0.246708 3 H px - + Vector 14 Occ=0.000000D+00 E= 2.671070D-01 - MO Center= -1.7D-10, 2.9D-16, -5.0D-01, r^2= 3.8D+00 + MO Center= -1.7D-10, -1.1D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.070054 2 H py 40 -1.070054 3 H py - + Vector 15 Occ=0.000000D+00 E= 2.740542D-01 - MO Center= 7.4D-10, 4.3D-16, -1.2D-02, r^2= 5.1D+00 + MO Center= 2.0D-10, 2.4D-15, -1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.530890 1 O s 25 -2.264838 2 H s @@ -1715,17 +1848,17 @@ TDDFT h2o BP86/aug-cc-pVDZ 10 -0.640398 1 O pz 32 0.599644 2 H pz 41 0.599644 3 H pz 30 0.428016 2 H px 39 -0.428016 3 H px 26 -0.376807 2 H s - + Vector 16 Occ=0.000000D+00 E= 3.033141D-01 - MO Center= 1.9D-10, -9.0D-16, -2.9D-01, r^2= 4.4D+00 + MO Center= 1.9D-10, -1.8D-15, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.272239 1 O py 31 -1.145429 2 H py 40 -1.145429 3 H py 9 0.532662 1 O py 6 0.172470 1 O py - + Vector 17 Occ=0.000000D+00 E= 4.315550D-01 - MO Center= -3.2D-10, 8.2D-17, -3.9D-01, r^2= 5.4D+00 + MO Center= -2.3D-10, -2.2D-17, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.383006 1 O px 30 -1.678322 2 H px @@ -1733,9 +1866,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 41 1.296586 3 H pz 26 -1.115678 2 H s 35 1.115678 3 H s 8 0.323362 1 O px 5 0.159554 1 O px - + Vector 18 Occ=0.000000D+00 E= 4.771413D-01 - MO Center= 1.3D-09, 8.5D-16, -6.8D-01, r^2= 5.1D+00 + MO Center= -8.7D-11, 3.8D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.965828 1 O s 25 -2.622626 2 H s @@ -1743,9 +1876,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 30 1.276003 2 H px 39 -1.276003 3 H px 32 -1.141678 2 H pz 41 -1.141678 3 H pz 26 -0.590216 2 H s 35 -0.590216 3 H s - + Vector 19 Occ=0.000000D+00 E= 4.995261D-01 - MO Center= -1.3D-09, -1.8D-17, -5.5D-01, r^2= 4.9D+00 + MO Center= 2.8D-10, -1.9D-16, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 5.870649 2 H s 34 -5.870649 3 H s @@ -1753,9 +1886,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 11 -1.341974 1 O px 32 1.300769 2 H pz 41 -1.300769 3 H pz 26 1.243640 2 H s 35 -1.243640 3 H s 8 -1.162875 1 O px - + Vector 20 Occ=0.000000D+00 E= 5.921444D-01 - MO Center= -1.4D-10, -8.7D-17, -4.5D-02, r^2= 4.0D+00 + MO Center= -5.6D-11, 1.4D-16, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.154273 2 H s 34 -6.154273 3 H s @@ -1763,7 +1896,7 @@ TDDFT h2o BP86/aug-cc-pVDZ 39 -1.759536 3 H px 8 -0.988243 1 O px 26 0.787440 2 H s 35 -0.787440 3 H s 22 -0.617449 1 O d 1 32 0.593167 2 H pz - + center of mass -------------- @@ -1771,28 +1904,28 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.308595545864 0.000000000000 -0.000000000080 - 0.000000000000 6.542862466427 0.000000000000 - -0.000000000080 0.000000000000 4.234266920563 - + 2.308595545135 0.000000000000 -0.000000000079 + 0.000000000000 6.542862466017 0.000000000000 + -0.000000000079 0.000000000000 4.234266920881 + 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 + 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 -0.712869 -0.378117 -0.378117 0.043365 - + 2 2 0 0 -3.413286 -3.807339 -3.807339 4.201391 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -5.853508 -2.926754 -2.926754 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.861887 -3.462772 -3.462772 2.063658 - + Line search: step= 1.00 grad=-1.7D-06 hess= 7.4D-07 energy= -76.444957 mode=accept new step= 1.00 predicted energy= -76.444957 @@ -1800,42 +1933,42 @@ TDDFT h2o BP86/aug-cc-pVDZ -------- 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 0.12248532 2 H 1.0000 0.76697767 0.00000000 -0.47846731 3 H 1.0000 -0.76697767 0.00000000 -0.47846731 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.0345160685 + Effective nuclear repulsion energy (a.u.) 9.0345160688 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000001 0.0000000000 0.0433653223 - - + 0.0000000001 0.0000000000 0.0433653215 + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1849,17 +1982,79 @@ TDDFT h2o BP86/aug-cc-pVDZ The DFT is already converged - Total DFT energy = -76.444956696742 + Total DFT energy = -76.444956696695 + + 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: 41 + number of shells: 19 + 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 9.0 434 + H 0.35 45 11.0 434 + 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 + + + NWChem DFT Gradient Module -------------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + charge = 0.00 wavefunction = closed shell @@ -1870,21 +2065,21 @@ TDDFT h2o BP86/aug-cc-pVDZ atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.231464 0.000000 0.000000 -0.000084 + 1 O 0.000000 0.000000 0.231464 -0.000000 -0.000000 -0.000084 2 H 1.449378 0.000000 -0.904172 0.000018 0.000000 0.000042 3 H -1.449378 0.000000 -0.904172 -0.000018 0.000000 0.000042 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.35 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.42 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.44495670 -9.7D-07 0.00004 0.00003 0.00098 0.00161 10.2 +@ 2 -76.44495670 -9.7D-07 0.00004 0.00003 0.00098 0.00161 26.7 ok ok ok ok @@ -1893,13 +2088,13 @@ TDDFT h2o BP86/aug-cc-pVDZ -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97437 -0.00001 2 Stretch 1 3 0.97437 -0.00001 3 Bend 2 1 3 103.84023 0.00004 - + ---------------------- Optimization converged @@ -1908,7 +2103,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.44495670 -9.7D-07 0.00004 0.00003 0.00098 0.00161 10.2 +@ 2 -76.44495670 -9.7D-07 0.00004 0.00003 0.00098 0.00161 26.7 ok ok ok ok @@ -1917,58 +2112,58 @@ TDDFT h2o BP86/aug-cc-pVDZ -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97437 -0.00001 2 Stretch 1 3 0.97437 -0.00001 3 Bend 2 1 3 103.84023 0.00004 - - - + + + 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 0.12248532 2 H 1.0000 0.76697767 0.00000000 -0.47846731 3 H 1.0000 -0.76697767 0.00000000 -0.47846731 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.0345160685 + Effective nuclear repulsion energy (a.u.) 9.0345160688 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000001 0.0000000000 0.0433653223 - - + 0.0000000001 0.0000000000 0.0433653215 + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97437 0.00905 2 Stretch 1 3 0.97437 0.00905 3 Bend 2 1 3 103.84023 0.10008 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1995,35 +2190,35 @@ TDDFT h2o BP86/aug-cc-pVDZ - Task times cpu: 7.0s wall: 10.1s - - + Task times cpu: 1.5s wall: 5.2s + + NWChem Input Module ------------------- - - - + + + Raman Analysis -------------- - - - + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Analytic Hessian ----------------------- - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2035,7 +2230,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2054,13 +2249,13 @@ TDDFT h2o BP86/aug-cc-pVDZ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-08 - + 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 @@ -2068,12 +2263,12 @@ TDDFT h2o BP86/aug-cc-pVDZ Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2088,7 +2283,7 @@ TDDFT h2o BP86/aug-cc-pVDZ dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -2102,214 +2297,222 @@ TDDFT h2o BP86/aug-cc-pVDZ TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90676 + Max. records in memory = 3 Max. recs in file = 412080462 + Grid integrated density: 10.000000160887 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.07 13068120 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449585469 -8.55D+01 4.67D-06 3.02D-08 7.4 - d= 0,ls=0.0,diis 2 -76.4449585390 7.89D-09 3.17D-06 1.15D-07 7.7 - d= 0,ls=0.0,diis 3 -76.4449585497 -1.07D-08 1.53D-07 2.86D-10 8.0 - d= 0,ls=0.0,diis 4 -76.4449585497 -2.71D-11 7.52D-09 5.81D-13 8.2 + d= 0,ls=0.0,diis 1 -76.4449584634 -8.55D+01 4.65D-06 3.01D-08 4.7 + Grid integrated density: 10.000000160867 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449584555 7.88D-09 3.17D-06 1.15D-07 4.7 + Grid integrated density: 10.000000160883 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449584662 -1.07D-08 1.51D-07 2.80D-10 4.7 + Grid integrated density: 10.000000160882 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449584662 -2.65D-11 7.23D-09 5.31D-13 4.7 - Total DFT energy = -76.444958549746 - One electron energy = -122.623562875555 - Coulomb energy = 46.447413691301 - Exchange-Corr. energy = -9.303325434004 - Nuclear repulsion energy = 9.034516068513 + Total DFT energy = -76.444958466209 + One electron energy = -122.623562903535 + Coulomb energy = 46.447413721812 + Exchange-Corr. energy = -9.303325353306 + Nuclear repulsion energy = 9.034516068819 - Numeric. integr. density = 10.000000129761 - - Total iterative time = 1.2s + Numeric. integr. density = 10.000000160882 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880501D+01 - MO Center= 1.0D-11, -2.7D-20, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.0D-11, -2.9D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.323545D-01 - MO Center= 2.0D-11, 7.0D-17, -8.2D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.323544D-01 + MO Center= 2.0D-11, 7.6D-17, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448982 1 O s 3 0.359832 1 O s 24 0.211922 2 H s 33 0.211922 3 H s - + Vector 3 Occ=2.000000D+00 E=-4.828042D-01 - MO Center= -8.0D-12, 9.7D-18, -9.5D-02, r^2= 7.9D-01 + MO Center= -8.1D-12, -5.4D-17, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516339 1 O px 24 0.360982 2 H s 33 -0.360982 3 H s 8 0.150162 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.473401D-01 - MO Center= 7.7D-12, 2.0D-16, 1.8D-01, r^2= 7.6D-01 + + Vector 4 Occ=2.000000D+00 E=-3.473400D-01 + MO Center= 7.8D-12, 2.3D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548512 1 O pz 3 0.336133 1 O s 10 0.289966 1 O pz 24 -0.210705 2 H s 33 -0.210705 3 H s 2 0.170893 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.684442D-01 - MO Center= 1.1D-11, -1.9D-18, 7.6D-02, r^2= 7.3D-01 + MO Center= 1.1D-11, -4.1D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.632588 1 O py 9 0.415940 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.188346D-02 - MO Center= -1.5D-10, 1.1D-15, -7.3D-01, r^2= 6.8D+00 + 6 0.632588 1 O py 9 0.415941 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.188376D-02 + MO Center= -6.1D-11, -2.6D-15, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.535346 1 O s 26 -0.512702 2 H s - 35 -0.512702 3 H s 25 -0.345366 2 H s - 34 -0.345366 3 H s 3 0.308574 1 O s - 7 -0.177416 1 O pz 10 -0.163709 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.845993D-02 - MO Center= 8.6D-11, -1.3D-16, -7.7D-01, r^2= 1.2D+01 + 4 0.535376 1 O s 26 -0.512708 2 H s + 35 -0.512708 3 H s 25 -0.345376 2 H s + 34 -0.345376 3 H s 3 0.308577 1 O s + 7 -0.177415 1 O pz 10 -0.163711 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.845808D-02 + MO Center= 1.4D-10, -5.0D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.384620 2 H s 35 -2.384620 3 H s - 11 -0.549676 1 O px 25 0.501153 2 H s - 34 -0.501153 3 H s 5 -0.189736 1 O px - 8 -0.185065 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.982876D-02 - MO Center= -4.9D-10, 3.4D-15, -8.4D-02, r^2= 1.1D+01 + 26 2.384680 2 H s 35 -2.384680 3 H s + 11 -0.549729 1 O px 25 0.501199 2 H s + 34 -0.501199 3 H s 5 -0.189730 1 O px + 8 -0.185071 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.982773D-02 + MO Center= -4.3D-10, -9.0D-15, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.286429 1 O s 13 -1.074478 1 O pz - 26 -0.927446 2 H s 35 -0.927446 3 H s - 25 -0.899406 2 H s 34 -0.899406 3 H s - 30 0.330951 2 H px 39 -0.330951 3 H px - 7 0.264653 1 O pz 32 -0.260506 2 H pz - + 4 3.286471 1 O s 13 -1.074472 1 O pz + 26 -0.927451 2 H s 35 -0.927451 3 H s + 25 -0.899419 2 H s 34 -0.899419 3 H s + 30 0.330955 2 H px 39 -0.330955 3 H px + 7 0.264652 1 O pz 32 -0.260511 2 H pz + Vector 9 Occ=0.000000D+00 E= 1.177566D-01 - MO Center= 9.2D-13, -6.1D-15, 2.5D-01, r^2= 5.9D+00 + MO Center= 9.7D-13, 1.3D-14, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.262108 1 O py 9 -0.270977 1 O py 6 -0.259076 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.238322D-01 - MO Center= 1.3D-10, -9.1D-16, 9.1D-02, r^2= 6.8D+00 + + Vector 10 Occ=0.000000D+00 E= 1.238320D-01 + MO Center= -4.1D-10, -2.0D-15, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.268243 1 O pz 25 0.657699 2 H s - 34 0.657699 3 H s 26 -0.342931 2 H s - 35 -0.342931 3 H s 3 -0.329404 1 O s - 30 0.180939 2 H px 39 -0.180939 3 H px - 32 -0.168240 2 H pz 41 -0.168240 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.272715D-01 - MO Center= 3.9D-10, -4.9D-17, -7.2D-01, r^2= 7.4D+00 + 13 1.268251 1 O pz 25 0.657700 2 H s + 34 0.657700 3 H s 26 -0.342922 2 H s + 35 -0.342922 3 H s 3 -0.329403 1 O s + 30 0.180936 2 H px 39 -0.180936 3 H px + 32 -0.168239 2 H pz 41 -0.168239 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.272700D-01 + MO Center= 8.3D-10, 5.9D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.124786 2 H s 35 -2.124786 3 H s - 11 -0.812624 1 O px 32 0.471091 2 H pz - 41 -0.471091 3 H pz 30 -0.408911 2 H px - 39 -0.408911 3 H px 5 0.373026 1 O px - 24 -0.174921 2 H s 33 0.174921 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.747936D-01 - MO Center= -2.2D-10, 5.6D-16, 5.5D-01, r^2= 7.8D+00 + 26 2.124821 2 H s 35 -2.124821 3 H s + 11 -0.812713 1 O px 32 0.471101 2 H pz + 41 -0.471101 3 H pz 30 -0.408923 2 H px + 39 -0.408923 3 H px 5 0.373029 1 O px + 24 -0.174915 2 H s 33 0.174915 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.747922D-01 + MO Center= -7.2D-11, 4.3D-16, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.793399 1 O px 25 -2.222865 2 H s - 34 2.222865 3 H s 26 -2.100503 2 H s - 35 2.100503 3 H s 8 0.279246 1 O px - 30 0.235041 2 H px 39 0.235041 3 H px - 24 -0.172978 2 H s 33 0.172978 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.137843D-01 - MO Center= -4.5D-11, 1.2D-15, -1.3D-01, r^2= 4.9D+00 + 11 2.793383 1 O px 25 -2.222880 2 H s + 34 2.222880 3 H s 26 -2.100421 2 H s + 35 2.100421 3 H s 8 0.279256 1 O px + 30 0.235034 2 H px 39 0.235034 3 H px + 24 -0.172983 2 H s 33 0.172983 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.137841D-01 + MO Center= -1.4D-10, -2.7D-16, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.692666 1 O s 25 -2.214634 2 H s - 34 -2.214634 3 H s 13 -0.619618 1 O pz - 32 -0.482732 2 H pz 41 -0.482732 3 H pz - 26 -0.419794 2 H s 35 -0.419794 3 H s - 30 -0.246702 2 H px 39 0.246702 3 H px - + 4 4.692675 1 O s 25 -2.214644 2 H s + 34 -2.214644 3 H s 13 -0.619623 1 O pz + 32 -0.482731 2 H pz 41 -0.482731 3 H pz + 26 -0.419791 2 H s 35 -0.419791 3 H s + 30 -0.246700 2 H px 39 0.246700 3 H px + Vector 14 Occ=0.000000D+00 E= 2.671067D-01 - MO Center= -6.9D-11, -2.2D-15, -5.0D-01, r^2= 3.8D+00 + MO Center= -6.9D-11, -2.3D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.070053 2 H py 40 -1.070053 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.740539D-01 - MO Center= 3.0D-10, 3.8D-16, -1.2D-02, r^2= 5.1D+00 + + Vector 15 Occ=0.000000D+00 E= 2.740538D-01 + MO Center= 1.9D-10, 4.1D-16, -1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.530775 1 O s 25 -2.264775 2 H s - 34 -2.264775 3 H s 13 -1.951796 1 O pz - 10 -0.640379 1 O pz 32 0.599661 2 H pz - 41 0.599661 3 H pz 30 0.428005 2 H px - 39 -0.428005 3 H px 26 -0.376801 2 H s - + 4 4.530761 1 O s 25 -2.264772 2 H s + 34 -2.264772 3 H s 13 -1.951794 1 O pz + 10 -0.640379 1 O pz 32 0.599662 2 H pz + 41 0.599662 3 H pz 30 0.428007 2 H px + 39 -0.428007 3 H px 26 -0.376798 2 H s + Vector 16 Occ=0.000000D+00 E= 3.033140D-01 - MO Center= 7.4D-11, 8.8D-16, -2.9D-01, r^2= 4.4D+00 + MO Center= 7.4D-11, 2.6D-16, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.272240 1 O py 31 -1.145428 2 H py 40 -1.145428 3 H py 9 0.532655 1 O py 6 0.172467 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.315562D-01 - MO Center= -3.0D-10, 3.1D-16, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.315558D-01 + MO Center= -2.6D-10, 1.8D-15, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.383040 1 O px 30 -1.678338 2 H px - 39 -1.678338 3 H px 32 -1.296583 2 H pz - 41 1.296583 3 H pz 26 -1.115741 2 H s - 35 1.115741 3 H s 8 0.323346 1 O px - 5 0.159547 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.771425D-01 - MO Center= 1.7D-11, -5.5D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.383042 1 O px 30 -1.678317 2 H px + 39 -1.678317 3 H px 32 -1.296591 2 H pz + 41 1.296591 3 H pz 26 -1.115735 2 H s + 35 1.115735 3 H s 8 0.323356 1 O px + 5 0.159550 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.771421D-01 + MO Center= 4.9D-10, -1.0D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.965876 1 O s 25 -2.622636 2 H s - 34 -2.622636 3 H s 3 2.330161 1 O s - 30 1.276007 2 H px 39 -1.276007 3 H px + 4 4.965866 1 O s 25 -2.622634 2 H s + 34 -2.622634 3 H s 3 2.330163 1 O s + 30 1.276006 2 H px 39 -1.276006 3 H px 32 -1.141672 2 H pz 41 -1.141672 3 H pz - 26 -0.590228 2 H s 35 -0.590228 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.995255D-01 - MO Center= 2.6D-10, 6.4D-16, -5.5D-01, r^2= 4.9D+00 + 26 -0.590225 2 H s 35 -0.590225 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.995250D-01 + MO Center= -2.9D-10, 5.0D-16, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.870585 2 H s 34 -5.870585 3 H s - 30 -2.958104 2 H px 39 -2.958104 3 H px - 11 -1.342012 1 O px 32 1.300773 2 H pz - 41 -1.300773 3 H pz 26 1.243711 2 H s - 35 -1.243711 3 H s 8 -1.162852 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.921434D-01 - MO Center= -6.8D-11, 4.9D-16, -4.5D-02, r^2= 4.0D+00 + 25 5.870601 2 H s 34 -5.870601 3 H s + 30 -2.958119 2 H px 39 -2.958119 3 H px + 11 -1.341994 1 O px 32 1.300765 2 H pz + 41 -1.300765 3 H pz 26 1.243692 2 H s + 35 -1.243692 3 H s 8 -1.162854 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.921432D-01 + MO Center= -3.2D-11, 6.4D-18, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.154334 2 H s 34 -6.154334 3 H s - 11 -2.264799 1 O px 30 -1.759563 2 H px - 39 -1.759563 3 H px 8 -0.988250 1 O px - 26 0.787487 2 H s 35 -0.787487 3 H s - 22 -0.617454 1 O d 1 32 0.593178 2 H pz - + 25 6.154311 2 H s 34 -6.154311 3 H s + 11 -2.264785 1 O px 30 -1.759555 2 H px + 39 -1.759555 3 H px 8 -0.988246 1 O px + 26 0.787473 2 H s 35 -0.787473 3 H s + 22 -0.617455 1 O d 1 32 0.593171 2 H pz + center of mass -------------- @@ -2317,46 +2520,46 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.308595545864 0.000000000000 -0.000000000080 - 0.000000000000 6.542862466427 0.000000000000 - -0.000000000080 0.000000000000 4.234266920563 - + 2.308595545135 0.000000000000 -0.000000000079 + 0.000000000000 6.542862466017 0.000000000000 + -0.000000000079 0.000000000000 4.234266920881 + 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 + 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 -0.712975 -0.378170 -0.378170 0.043365 - + 1 0 0 1 -0.712974 -0.378170 -0.378170 0.043365 + 2 2 0 0 -3.413111 -3.807251 -3.807251 4.201391 - 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 -5.853376 -2.926688 -2.926688 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.861730 -3.462694 -3.462694 2.063658 + 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 -5.853375 -2.926688 -2.926688 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.861731 -3.462694 -3.462694 2.063658 + + + HESSIAN: the one electron contributions are done in 0.2s - HESSIAN: the one electron contributions are done in 0.3s + HESSIAN: 2-el 1st deriv. term done in 0.0s - HESSIAN: 2-el 1st deriv. term done in 0.3s - - - HESSIAN: 2-el 2nd deriv. term done in 1.4s + HESSIAN: 2-el 2nd deriv. term done in 0.1s stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_2.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_2.fd_ddipole - HESSIAN: the two electron contributions are done in 7.5s + HESSIAN: the two electron contributions are done in 0.4s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -2367,7 +2570,9 @@ TDDFT h2o BP86/aug-cc-pVDZ max iterations = 50 max subspace = 90 - SCF residual: 2.823810403272499E-008 + Grid integrated density: 10.000000160882 + Requested integration accuracy: 0.10E-13 + SCF residual: 2.788122948169267E-008 Iterative solution of linear equations @@ -2376,16 +2581,16 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 24.0 + Start time 28.4 iter nsub residual time ---- ------ -------- --------- - 1 9 1.51D-01 27.3 - 2 18 1.99D-01 30.8 - 3 27 1.49D-03 34.2 - 4 36 1.35D-04 37.6 - 5 45 1.56D-06 41.0 + 1 9 1.51D-01 28.5 + 2 18 1.83D-01 28.7 + 3 27 2.52D-03 28.8 + 4 36 2.68D-04 28.9 + 5 45 9.92D-06 29.1 HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_2.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_2.fd_ddipole @@ -2396,8 +2601,8 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.4574 [ -2.1970] - d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.2287 [ 1.0985] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.0668 [ 0.3207] @@ -2406,10 +2611,10 @@ Iterative solution of linear equations d_dipole_x/ = -0.0668 [ -0.3207] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = -0.6278 [ -3.0157] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.3139 [ 1.5078] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0000 [ 0.0000] @@ -2417,14 +2622,14 @@ Iterative solution of linear equations d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.3042 [ -1.4614] + d_dipole_z/ = -0.3042 [ -1.4613] d_dipole_z/ = 0.0841 [ 0.4040] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.1521 [ 0.7307] d_dipole_z/ = -0.0841 [ -0.4040] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.1521 [ 0.7307] @@ -2432,37 +2637,37 @@ Iterative solution of linear equations Performance information ----------------------- - Timer overhead = 4.00D-07 seconds/call + Timer overhead = 1.00D-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 22. 23. 24. 31. 31. 31. 31. 0.0 0.0 0.0 -hess: int 1 1 1 5.80E-2 7.05E-2 7.90E-2 0.32 0.32 0.32 0.32 0.0 0.0 0.0 -hess: nuc 1 1 1 0.0 0.0 0.0 1.91E-6 3.22E-6 5.01E-6 5.01E-6 0.0 0.0 0.0 -hess: int 1 1 1 5.4 5.5 5.7 7.5 7.5 7.5 7.5 0.0 0.0 0.0 -hess: cph 1 1 1 15. 16. 17. 21. 21. 21. 21. 0.0 0.0 0.0 +hess: tot 1 1 1 1.4 1.8 1.9 2.4 2.4 2.4 2.4 0.0 0.0 0.0 +hess: int 1 1 1 8.30E-2 0.13 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +hess: nuc 1 1 1 0.0 0.0 0.0 2.15E-6 3.70E-5 6.41E-5 6.41E-5 0.0 0.0 0.0 +hess: int 1 1 1 0.25 0.29 0.31 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +hess: cph 1 1 1 0.78 0.97 1.0 1.1 1.1 1.1 1.1 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 + with a timing overhead of 5.00D-07s HESSIAN: the Hessian is done - - + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 1.9579162D-11 0.0000000D+00 2.3146369D-01 1.5994910D+01 + O 1 1.9505747D-11 0.0000000D+00 2.3146369D-01 1.5994910D+01 H 2 1.4493776D+00 0.0000000D+00 -9.0417210D-01 1.0078250D+00 H 3 -1.4493776D+00 0.0000000D+00 -9.0417210D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -2477,15 +2682,15 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 3.92958D+01 - 2 -2.91893D-11 -1.96300D-02 - 3 -3.15461D-09 2.16229D-10 2.65416D+01 - 4 -7.82859D+01 4.57369D-10 4.66750D+01 3.40333D+02 - 5 2.45495D-11 1.02816D-02 3.79775D-11 1.80041D-11 -2.65445D-02 - 6 6.13478D+01 -4.46790D-10 -5.28778D+01 -2.15179D+02 1.05394D-09 2.01071D+02 - 7 -7.82859D+01 -4.65299D-10 -4.66750D+01 -2.84572D+01 1.07225D-09 -2.92260D+01 3.40333D+02 - 8 2.46901D-11 1.02816D-02 3.82098D-11 1.87958D-11 -2.45227D-02 -8.09043D-11 -1.17359D-10 -2.65445D-02 - 9 -6.13478D+01 -4.51989D-10 -5.28778D+01 2.92260D+01 1.04880D-09 9.57695D+00 2.15179D+02 7.51806D-10 2.01071D+02 + 1 3.91970D+01 + 2 5.36003D-11 -1.19631D-01 + 3 -6.15825D-09 4.54500D-10 2.64410D+01 + 4 -7.82861D+01 1.23591D-09 4.66748D+01 3.40333D+02 + 5 2.20472D-11 1.03091D-02 6.43010D-10 1.19838D-09 -2.69104D-02 + 6 6.13479D+01 -8.90596D-10 -5.28777D+01 -2.15179D+02 2.21999D-09 2.01072D+02 + 7 -7.82861D+01 -1.24030D-09 -4.66748D+01 -2.84570D+01 3.05256D-09 -2.92262D+01 3.40333D+02 + 8 2.21753D-11 1.03091D-02 6.44007D-10 1.19976D-09 -2.45161D-02 -1.33286D-09 -1.28814D-09 -2.69104D-02 + 9 -6.13479D+01 -8.93052D-10 -5.28777D+01 2.92262D+01 2.23182D-09 9.57678D+00 2.15179D+02 1.32778D-09 2.01072D+02 @@ -2496,31 +2701,31 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. 1 2 3 4 5 6 - Frequency -38.73 -24.89 -19.19 -12.08 -11.50 -7.31 + Frequency -56.92 -50.83 -49.91 -35.78 -24.34 -7.95 - 1 0.00000 -0.03838 0.00000 0.23774 -0.00022 0.00000 - 2 -0.09117 0.00000 0.23282 0.00000 0.00000 0.00000 - 3 0.00000 -0.00001 0.00000 -0.00022 -0.23563 0.00000 - 4 0.00000 0.40511 0.00000 0.21653 -0.00023 0.00000 - 5 0.65586 0.00000 0.25683 0.00000 0.00000 -0.70436 - 6 0.00000 0.56595 0.00000 -0.02728 -0.23565 0.00000 - 7 0.00000 0.40511 0.00000 0.21653 -0.00021 0.00000 - 8 0.65586 0.00000 0.25683 0.00000 0.00000 0.70436 - 9 0.00000 -0.56597 0.00000 0.02684 -0.23564 0.00000 + 1 0.00000 -0.24067 0.00017 -0.00000 0.00839 -0.00000 + 2 -0.24496 0.00000 0.00000 -0.05017 0.00000 -0.00000 + 3 -0.00000 -0.00017 -0.23565 -0.00000 -0.00003 -0.00000 + 4 0.00000 -0.13395 0.00012 0.00000 0.43937 -0.00000 + 5 0.14131 0.00000 0.00000 -0.69003 -0.00000 -0.70436 + 6 -0.00000 0.13596 -0.23564 -0.00000 0.54998 -0.00000 + 7 -0.00000 -0.13395 -0.00003 0.00000 0.43937 -0.00000 + 8 0.14131 0.00000 0.00000 -0.69003 0.00000 0.70436 + 9 -0.00000 -0.13629 -0.23533 -0.00000 -0.55004 0.00000 7 8 9 - Frequency 1584.32 3674.62 3786.89 + Frequency 1584.26 3674.61 3786.86 - 1 0.00000 0.00000 -0.06729 - 2 0.00000 0.00000 0.00000 - 3 -0.06787 0.04890 0.00000 - 4 0.41181 0.57143 0.53396 - 5 0.00000 0.00000 0.00000 - 6 0.53850 -0.38809 -0.41842 - 7 -0.41181 -0.57143 0.53396 - 8 0.00000 0.00000 0.00000 - 9 0.53850 -0.38809 0.41842 + 1 -0.00000 -0.00000 0.06728 + 2 -0.00000 0.00000 -0.00000 + 3 -0.06780 0.04890 0.00000 + 4 0.41181 0.57143 -0.53397 + 5 0.00000 -0.00000 -0.00000 + 6 0.53856 -0.38809 0.41842 + 7 -0.41181 -0.57143 -0.53397 + 8 0.00000 0.00000 -0.00000 + 9 0.53856 -0.38809 -0.41842 @@ -2528,15 +2733,15 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -38.728 || 0.000 2.253 0.000 - 2 -24.886 || -1.337 0.000 0.000 - 3 -19.190 || 0.000 0.072 0.000 - 4 -12.076 || -0.064 0.000 0.000 - 5 -11.497 || 0.000 0.000 0.000 - 6 -7.309 || 0.000 0.000 0.000 - 7 1584.320 || 0.000 0.000 1.219 - 8 3674.622 || 0.000 0.000 0.177 - 9 3786.885 || 1.053 0.000 0.000 + 1 -56.922 || 0.000 1.165 -0.000 + 2 -50.834 || -0.322 -0.000 -0.000 + 3 -49.909 || 0.000 -0.000 -0.000 + 4 -35.778 || -0.000 1.930 -0.000 + 5 -24.343 || -1.300 -0.000 -0.000 + 6 -7.954 || -0.000 0.000 0.000 + 7 1584.262 || 0.000 0.000 1.219 + 8 3674.607 || 0.000 -0.000 -0.177 + 9 3786.862 || 1.053 0.000 -0.000 ---------------------------------------------------------------------------- @@ -2547,25 +2752,25 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -38.728 || 0.219965 5.075 214.433 48.090 - 2 -24.886 || 0.077521 1.788 75.572 16.948 - 3 -19.190 || 0.000227 0.005 0.221 0.050 - 4 -12.076 || 0.000177 0.004 0.173 0.039 - 5 -11.497 || 0.000000 0.000 0.000 0.000 - 6 -7.309 || 0.000000 0.000 0.000 0.000 - 7 1584.320 || 0.064396 1.486 62.777 14.079 - 8 3674.622 || 0.001356 0.031 1.321 0.296 - 9 3786.885 || 0.048019 1.108 46.811 10.498 + 1 -56.922 || 0.058813 1.357 57.334 12.858 + 2 -50.834 || 0.004488 0.104 4.375 0.981 + 3 -49.909 || 0.000000 0.000 0.000 0.000 + 4 -35.778 || 0.161378 3.723 157.320 35.282 + 5 -24.343 || 0.073212 1.689 71.370 16.006 + 6 -7.954 || 0.000000 0.000 0.000 0.000 + 7 1584.262 || 0.064396 1.486 62.776 14.079 + 8 3674.607 || 0.001355 0.031 1.321 0.296 + 9 3786.862 || 0.048017 1.108 46.810 10.498 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:7.5111D-33 + Projected Nuclear Hessian trans-rot subspace norm:8.8593D-33 (should be close to zero!) -------------------------------------------------------- @@ -2575,15 +2780,15 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 3.93019D+01 - 2 1.26258D-26 0.00000D+00 - 3 5.11497D-08 -2.52516D-26 2.65442D+01 - 4 -7.82856D+01 -1.00597D-25 4.66757D+01 3.40332D+02 - 5 1.25747D-26 0.00000D+00 -1.50896D-25 -3.00571D-25 0.00000D+00 - 6 6.13393D+01 5.02987D-26 -5.28734D+01 -2.15156D+02 6.01141D-25 2.01052D+02 - 7 -7.82856D+01 2.01195D-25 -4.66757D+01 -2.84578D+01 2.00380D-25 -2.92085D+01 3.40332D+02 - 8 6.28734D-27 -1.68774D-18 -1.63471D-25 -3.63190D-25 0.00000D+00 3.25618D-25 3.63190D-25 0.00000D+00 - 9 -6.13393D+01 5.02987D-26 -5.28734D+01 2.92085D+01 4.00761D-25 9.58503D+00 2.15156D+02 3.00571D-25 2.01052D+02 + 1 3.92717D+01 + 2 2.52516D-26 0.00000D+00 + 3 -4.61817D-07 -1.51509D-25 2.64994D+01 + 4 -7.82254D+01 -2.01195D-25 4.66756D+01 3.40212D+02 + 5 -5.02987D-26 1.68774D-18 -4.02390D-25 -4.00761D-25 0.00000D+00 + 6 6.12922D+01 2.01195D-25 -5.27843D+01 -2.15061D+02 4.00761D-25 2.00801D+02 + 7 -7.82254D+01 2.01195D-25 -4.66756D+01 -2.85776D+01 4.00761D-25 -2.91149D+01 3.40212D+02 + 8 -2.51494D-26 0.00000D+00 -3.01792D-25 -7.01331D-25 3.36183D-18 7.01331D-25 9.01712D-25 0.00000D+00 + 9 -6.12922D+01 2.01195D-25 -5.27843D+01 2.91149D+01 8.01522D-25 9.48108D+00 2.15061D+02 8.01522D-25 2.00801D+02 center of mass -------------- @@ -2591,9 +2796,9 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. moments of inertia (a.u.) ------------------ - 2.308595545864 0.000000000000 -0.000000000080 - 0.000000000000 6.542862466427 0.000000000000 - -0.000000000080 0.000000000000 4.234266920563 + 2.308595545135 0.000000000000 -0.000000000079 + 0.000000000000 6.542862466017 0.000000000000 + -0.000000000079 0.000000000000 4.234266920881 Rotational Constants -------------------- @@ -2605,9 +2810,9 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 12.925 kcal/mol ( 0.020598 au) - Thermal correction to Energy = 14.704 kcal/mol ( 0.023432 au) - Thermal correction to Enthalpy = 15.296 kcal/mol ( 0.024376 au) + Zero-Point correction to Energy = 12.919 kcal/mol ( 0.020588 au) + Thermal correction to Energy = 14.698 kcal/mol ( 0.023423 au) + Thermal correction to Enthalpy = 15.290 kcal/mol ( 0.024367 au) Total Entropy = 46.530 cal/mol-K - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) @@ -2628,31 +2833,31 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 - 1 -0.04576 0.01771 0.00000 0.00000 0.00000 -0.23576 - 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 - 3 -0.08503 -0.21976 0.00000 0.00000 0.00000 0.00000 - 4 0.36830 -0.14250 0.00000 0.00000 0.00000 -0.23459 - 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 0.44342 -0.42423 0.00000 0.00000 0.00000 0.00149 - 7 0.36830 -0.14250 0.00000 0.00000 0.00000 -0.23459 - 8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 - 9 -0.61348 -0.01529 0.00000 0.00000 0.00000 -0.00150 + 1 0.01970 0.00000 0.00000 0.00000 -0.21327 0.11009 + 2 0.00000 0.25004 0.00000 0.00000 0.00000 0.00000 + 3 -0.21453 0.00000 0.00000 0.00000 -0.05961 -0.07710 + 4 0.18833 0.00000 0.00000 0.00000 -0.30133 -0.29106 + 5 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 + 6 0.00069 0.00000 0.00000 0.00000 -0.17201 -0.58907 + 7 0.18833 0.00000 0.00000 0.00000 -0.30133 -0.29106 + 8 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 + 9 -0.42976 0.00000 0.00000 0.00000 0.05278 0.43487 7 8 9 - P.Frequency 1584.29 3674.59 3786.71 + P.Frequency 1582.10 3674.09 3785.25 - 1 0.00000 0.00000 -0.06729 + 1 -0.00000 -0.00000 0.06729 2 0.00000 0.00000 0.00000 - 3 -0.06786 0.04890 0.00000 - 4 0.41180 0.57143 0.53398 + 3 -0.06788 0.04887 0.00000 + 4 0.41154 0.57162 -0.53398 5 0.00000 0.00000 0.00000 - 6 0.53851 -0.38808 -0.41839 - 7 -0.41180 -0.57143 0.53398 + 6 0.53869 -0.38783 0.41839 + 7 -0.41154 -0.57162 -0.53398 8 0.00000 0.00000 0.00000 - 9 0.53851 -0.38808 0.41839 + 9 0.53869 -0.38783 -0.41839 @@ -2660,15 +2865,15 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -1.249 0.000 0.000 - 2 0.000 || 0.483 0.000 0.000 - 3 0.000 || 0.000 -0.754 0.000 - 4 0.000 || 0.000 1.502 0.000 - 5 0.000 || 0.000 1.502 0.000 - 6 0.000 || -0.004 0.000 0.000 - 7 1584.292 || 0.000 0.000 1.219 - 8 3674.588 || 0.000 0.000 0.177 - 9 3786.708 || 1.053 0.000 0.000 + 1 -0.000 || -0.509 0.000 -0.000 + 2 0.000 || -0.000 -0.754 0.000 + 3 0.000 || 0.000 1.502 -0.000 + 4 0.000 || 0.000 1.502 -0.000 + 5 0.000 || -0.266 0.000 0.000 + 6 0.000 || -1.210 -0.000 0.000 + 7 1582.099 || 0.000 0.000 1.219 + 8 3674.093 || 0.000 -0.000 -0.176 + 9 3785.251 || 1.053 -0.000 0.000 ---------------------------------------------------------------------------- @@ -2679,15 +2884,15 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.067576 1.559 65.876 14.774 - 2 0.000 || 0.010117 0.233 9.862 2.212 - 3 0.000 || 0.024645 0.569 24.025 5.388 + 1 -0.000 || 0.011209 0.259 10.927 2.451 + 2 0.000 || 0.024645 0.569 24.025 5.388 + 3 0.000 || 0.097773 2.256 95.314 21.376 4 0.000 || 0.097773 2.256 95.314 21.376 - 5 0.000 || 0.097773 2.256 95.314 21.376 - 6 0.000 || 0.000001 0.000 0.001 0.000 - 7 1584.292 || 0.064397 1.486 62.777 14.079 - 8 3674.588 || 0.001355 0.031 1.321 0.296 - 9 3786.708 || 0.048024 1.108 46.817 10.499 + 5 0.000 || 0.003057 0.071 2.980 0.668 + 6 0.000 || 0.063427 1.463 61.832 13.867 + 7 1582.099 || 0.064405 1.486 62.785 14.081 + 8 3674.093 || 0.001346 0.031 1.312 0.294 + 9 3785.251 || 0.048024 1.108 46.817 10.499 ---------------------------------------------------------------------------- @@ -2698,26 +2903,58 @@ hess: cph 1 1 1 15. 16. 17. 21. 21. 21. task_raman_doit: no rminfo found task_raman_doit: no rminfo found task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + 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_2.raman_0007-0009 (ii,rminfo(ii,1))=( 7, 0.00000000) - ramanpolfile=./h2o_raman_2.ramanpol_0001-1 + ramanpolfile= + ./h2o_raman_2.ramanpol_0001-1 + + + ramanpol_read: failed to open ./h2o_raman_2.ramanpol_0001-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2729,7 +2966,7 @@ Generating fname_raman3=./h2o_raman_2.raman_0007-0009 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2748,13 +2985,13 @@ Generating fname_raman3=./h2o_raman_2.raman_0007-0009 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 @@ -2762,12 +2999,12 @@ Generating fname_raman3=./h2o_raman_2.raman_0007-0009 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2782,7 +3019,7 @@ Generating fname_raman3=./h2o_raman_2.raman_0007-0009 dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -2796,216 +3033,228 @@ Generating fname_raman3=./h2o_raman_2.raman_0007-0009 TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 30.6 - Time prior to 1st pass: 30.6 + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90666 + Max. records in memory = 3 Max. recs in file = 412079763 + Grid integrated density: 10.000000153895 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068304 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449486239 -8.55D+01 1.67D-04 3.24D-05 31.0 - d= 0,ls=0.0,diis 2 -76.4449529641 -4.34D-06 1.82D-05 1.01D-06 31.3 - d= 0,ls=0.0,diis 3 -76.4449529685 -4.40D-09 1.23D-05 1.04D-06 31.6 - d= 0,ls=0.0,diis 4 -76.4449530450 -7.65D-08 4.14D-06 1.84D-07 31.8 - d= 0,ls=0.0,diis 5 -76.4449530624 -1.74D-08 1.57D-07 1.85D-10 32.1 - d= 0,ls=0.0,diis 6 -76.4449530624 -1.85D-11 7.35D-09 6.08D-14 32.4 + d= 0,ls=0.0,diis 1 -76.4449484298 -8.55D+01 1.67D-04 3.24D-05 6.2 + Grid integrated density: 10.000000153935 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449527110 -4.28D-06 1.83D-05 1.01D-06 6.2 + Grid integrated density: 10.000000154104 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449527152 -4.23D-09 1.23D-05 1.04D-06 6.2 + Grid integrated density: 10.000000154011 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449527920 -7.68D-08 4.14D-06 1.84D-07 6.3 + Grid integrated density: 10.000000154024 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449528094 -1.74D-08 1.57D-07 1.84D-10 6.3 + Grid integrated density: 10.000000154024 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4449528094 -1.83D-11 7.35D-09 6.08D-14 6.3 - Total DFT energy = -76.444953062400 - One electron energy = -122.626875568233 - Coulomb energy = 46.449584677184 - Exchange-Corr. energy = -9.303484726697 - Nuclear repulsion energy = 9.035822555345 + Total DFT energy = -76.444952809437 + One electron energy = -122.626904054379 + Coulomb energy = 46.449598634398 + Exchange-Corr. energy = -9.303486052070 + Nuclear repulsion energy = 9.035838662614 - Numeric. integr. density = 10.000000123295 - - Total iterative time = 1.8s + Numeric. integr. density = 10.000000154024 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880481D+01 - MO Center= 1.1D-11, -5.8D-18, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.8D-12, -6.2D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.321494D-01 - MO Center= 2.8D-11, -1.2D-16, -8.1D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.321500D-01 + MO Center= -5.5D-11, -2.1D-16, -8.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.449062 1 O s 3 0.360001 1 O s + 2 0.449062 1 O s 3 0.359999 1 O s 24 0.211734 2 H s 33 0.211734 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.836958D-01 - MO Center= -2.0D-11, -1.7D-17, -9.5D-02, r^2= 7.9D-01 + + Vector 3 Occ=2.000000D+00 E=-4.836964D-01 + MO Center= 9.0D-11, -1.2D-17, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.516098 1 O px 24 0.361491 2 H s + 5 0.516099 1 O px 24 0.361491 2 H s 33 -0.361491 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.465141D-01 - MO Center= 6.4D-12, -2.0D-16, 1.8D-01, r^2= 7.6D-01 + + Vector 4 Occ=2.000000D+00 E=-3.465140D-01 + MO Center= 1.6D-11, -9.8D-17, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.549150 1 O pz 3 0.335062 1 O s 10 0.291087 1 O pz 24 -0.210022 2 H s 33 -0.210022 3 H s 2 0.170219 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.683817D-01 - MO Center= 1.2D-11, 3.5D-16, 7.6D-02, r^2= 7.3D-01 + + Vector 5 Occ=2.000000D+00 E=-2.683819D-01 + MO Center= -1.3D-12, -3.5D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632556 1 O py 9 0.415949 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.180252D-02 - MO Center= -1.6D-10, -2.6D-16, -7.3D-01, r^2= 6.8D+00 + + Vector 6 Occ=0.000000D+00 E=-3.180266D-02 + MO Center= 4.7D-10, 2.5D-16, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.537359 1 O s 26 -0.513261 2 H s - 35 -0.513261 3 H s 25 -0.346140 2 H s - 34 -0.346140 3 H s 3 0.309332 1 O s - 7 -0.176763 1 O pz 10 -0.163275 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.843805D-02 - MO Center= 3.1D-10, -9.9D-17, -7.6D-01, r^2= 1.2D+01 + 4 0.537396 1 O s 26 -0.513270 2 H s + 35 -0.513270 3 H s 25 -0.346153 2 H s + 34 -0.346153 3 H s 3 0.309335 1 O s + 7 -0.176761 1 O pz 10 -0.163275 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.843614D-02 + MO Center= -1.2D-09, 6.0D-16, -7.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.379609 2 H s 35 -2.379609 3 H s - 11 -0.550755 1 O px 25 0.500719 2 H s - 34 -0.500719 3 H s 5 -0.189420 1 O px - 8 -0.184863 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.990918D-02 - MO Center= -9.1D-10, -3.3D-15, -8.0D-02, r^2= 1.1D+01 + 26 2.379683 2 H s 35 -2.379683 3 H s + 11 -0.550813 1 O px 25 0.500770 2 H s + 34 -0.500770 3 H s 5 -0.189413 1 O px + 8 -0.184869 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.990820D-02 + MO Center= 3.6D-09, 7.6D-15, -8.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.287654 1 O s 13 -1.072526 1 O pz - 26 -0.927688 2 H s 35 -0.927688 3 H s - 25 -0.898932 2 H s 34 -0.898932 3 H s - 30 0.333667 2 H px 39 -0.333667 3 H px - 7 0.264227 1 O pz 32 -0.257694 2 H pz - - Vector 9 Occ=0.000000D+00 E= 1.177206D-01 - MO Center= -6.7D-12, 4.2D-15, 2.5D-01, r^2= 5.9D+00 + 4 3.287713 1 O s 13 -1.072527 1 O pz + 26 -0.927692 2 H s 35 -0.927692 3 H s + 25 -0.898955 2 H s 34 -0.898955 3 H s + 30 0.333672 2 H px 39 -0.333672 3 H px + 7 0.264226 1 O pz 32 -0.257699 2 H pz + + Vector 9 Occ=0.000000D+00 E= 1.177205D-01 + MO Center= 6.1D-11, 2.1D-14, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.263428 1 O py 9 -0.270421 1 O py + 12 1.263429 1 O py 9 -0.270420 1 O py 6 -0.259005 1 O py - + Vector 10 Occ=0.000000D+00 E= 1.236690D-01 - MO Center= -1.8D-10, 1.1D-16, 8.6D-02, r^2= 6.8D+00 + MO Center= -8.8D-10, -2.3D-14, 8.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.269756 1 O pz 25 0.661269 2 H s - 34 0.661269 3 H s 26 -0.341172 2 H s - 35 -0.341172 3 H s 3 -0.329271 1 O s + 13 1.269758 1 O pz 25 0.661259 2 H s + 34 0.661259 3 H s 26 -0.341167 2 H s + 35 -0.341167 3 H s 3 -0.329268 1 O s 30 0.180520 2 H px 39 -0.180520 3 H px - 32 -0.167456 2 H pz 41 -0.167456 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.274774D-01 - MO Center= 1.0D-09, -2.2D-16, -7.2D-01, r^2= 7.4D+00 + 32 -0.167458 2 H pz 41 -0.167458 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.274763D-01 + MO Center= -2.4D-09, -7.1D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.132552 2 H s 35 -2.132552 3 H s - 11 -0.831265 1 O px 32 0.471992 2 H pz - 41 -0.471992 3 H pz 30 -0.410426 2 H px - 39 -0.410426 3 H px 5 0.373108 1 O px - 24 -0.172881 2 H s 25 0.172173 2 H s - - Vector 12 Occ=0.000000D+00 E= 1.749319D-01 - MO Center= -2.5D-10, 4.8D-16, 5.5D-01, r^2= 7.8D+00 + 26 2.132599 2 H s 35 -2.132599 3 H s + 11 -0.831376 1 O px 32 0.472006 2 H pz + 41 -0.472006 3 H pz 30 -0.410442 2 H px + 39 -0.410442 3 H px 5 0.373111 1 O px + 24 -0.172873 2 H s 25 0.172277 2 H s + + Vector 12 Occ=0.000000D+00 E= 1.749304D-01 + MO Center= 1.1D-09, 7.0D-16, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.794319 1 O px 25 -2.221055 2 H s - 34 2.221055 3 H s 26 -2.086130 2 H s - 35 2.086130 3 H s 8 0.280972 1 O px - 30 0.231048 2 H px 39 0.231048 3 H px - 24 -0.173615 2 H s 33 0.173615 3 H s - + 11 2.794299 1 O px 25 -2.221075 2 H s + 34 2.221075 3 H s 26 -2.086037 2 H s + 35 2.086037 3 H s 8 0.280984 1 O px + 30 0.231038 2 H px 39 0.231038 3 H px + 24 -0.173622 2 H s 33 0.173622 3 H s + Vector 13 Occ=0.000000D+00 E= 2.131854D-01 - MO Center= -3.6D-10, -2.8D-16, -1.2D-01, r^2= 4.9D+00 + MO Center= 2.0D-09, -4.1D-15, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.708660 1 O s 25 -2.217615 2 H s - 34 -2.217615 3 H s 13 -0.615950 1 O pz - 32 -0.481361 2 H pz 41 -0.481361 3 H pz - 26 -0.423389 2 H s 35 -0.423389 3 H s - 30 -0.240200 2 H px 39 0.240200 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.668574D-01 - MO Center= -1.3D-10, -2.7D-15, -5.0D-01, r^2= 3.8D+00 + 4 4.708671 1 O s 25 -2.217629 2 H s + 34 -2.217629 3 H s 13 -0.615957 1 O pz + 32 -0.481358 2 H pz 41 -0.481358 3 H pz + 26 -0.423384 2 H s 35 -0.423384 3 H s + 30 -0.240201 2 H px 39 0.240201 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.668576D-01 + MO Center= 4.3D-10, 6.5D-16, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.067953 2 H py 40 -1.067953 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.749191D-01 - MO Center= 5.4D-10, 2.8D-16, -1.3D-02, r^2= 5.1D+00 + 31 1.067955 2 H py 40 -1.067955 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.749192D-01 + MO Center= -2.6D-09, 2.3D-16, -1.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.515417 1 O s 25 -2.260026 2 H s - 34 -2.260026 3 H s 13 -1.949785 1 O pz - 10 -0.640611 1 O pz 32 0.607318 2 H pz - 41 0.607318 3 H pz 30 0.430118 2 H px - 39 -0.430118 3 H px 26 -0.374522 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.040045D-01 - MO Center= 1.3D-10, 1.8D-15, -2.9D-01, r^2= 4.4D+00 + 4 4.515403 1 O s 25 -2.260024 2 H s + 34 -2.260024 3 H s 13 -1.949782 1 O pz + 10 -0.640613 1 O pz 32 0.607320 2 H pz + 41 0.607320 3 H pz 30 0.430118 2 H px + 39 -0.430118 3 H px 26 -0.374518 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.040047D-01 + MO Center= -3.8D-10, -1.0D-16, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.275063 1 O py 31 -1.148347 2 H py - 40 -1.148347 3 H py 9 0.533873 1 O py + 12 1.275063 1 O py 31 -1.148348 2 H py + 40 -1.148348 3 H py 9 0.533875 1 O py 6 0.172975 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.311050D-01 - MO Center= -7.3D-10, 3.8D-16, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.311049D-01 + MO Center= 3.7D-09, -1.3D-15, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.394522 1 O px 30 -1.667199 2 H px - 39 -1.667199 3 H px 32 -1.293233 2 H pz - 41 1.293233 3 H pz 26 -1.117558 2 H s - 35 1.117558 3 H s 8 0.322043 1 O px - 5 0.159921 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.773512D-01 - MO Center= 1.5D-09, 3.1D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.394526 1 O px 30 -1.667184 2 H px + 39 -1.667184 3 H px 32 -1.293243 2 H pz + 41 1.293243 3 H pz 26 -1.117554 2 H s + 35 1.117554 3 H s 8 0.322053 1 O px + 5 0.159924 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.773513D-01 + MO Center= -1.0D-08, 1.8D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.966152 1 O s 25 -2.622797 2 H s - 34 -2.622797 3 H s 3 2.330579 1 O s - 30 1.279819 2 H px 39 -1.279819 3 H px - 32 -1.136575 2 H pz 41 -1.136575 3 H pz - 26 -0.590133 2 H s 35 -0.590133 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.995392D-01 - MO Center= -9.5D-10, 1.2D-15, -5.5D-01, r^2= 4.9D+00 + 4 4.966162 1 O s 25 -2.622810 2 H s + 34 -2.622810 3 H s 3 2.330590 1 O s + 30 1.279820 2 H px 39 -1.279820 3 H px + 32 -1.136577 2 H pz 41 -1.136577 3 H pz + 26 -0.590131 2 H s 35 -0.590131 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.995393D-01 + MO Center= 7.1D-09, -6.9D-16, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.860485 2 H s 34 -5.860485 3 H s - 30 -2.952357 2 H px 39 -2.952357 3 H px - 11 -1.355114 1 O px 32 1.297142 2 H pz - 41 -1.297142 3 H pz 26 1.245933 2 H s - 35 -1.245933 3 H s 8 -1.167926 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.929722D-01 - MO Center= -8.5D-11, 9.6D-16, -4.4D-02, r^2= 4.0D+00 + 25 5.860572 2 H s 34 -5.860572 3 H s + 30 -2.952393 2 H px 39 -2.952393 3 H px + 11 -1.355112 1 O px 32 1.297140 2 H pz + 41 -1.297140 3 H pz 26 1.245918 2 H s + 35 -1.245918 3 H s 8 -1.167934 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.929720D-01 + MO Center= 4.8D-10, -1.2D-17, -4.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.099289 2 H s 34 -6.099289 3 H s - 11 -2.264950 1 O px 30 -1.735350 2 H px - 39 -1.735350 3 H px 8 -0.984396 1 O px - 26 0.784359 2 H s 35 -0.784359 3 H s - 22 -0.619224 1 O d 1 32 0.582280 2 H pz - + 25 6.099246 2 H s 34 -6.099246 3 H s + 11 -2.264927 1 O px 30 -1.735329 2 H px + 39 -1.735329 3 H px 8 -0.984383 1 O px + 26 0.784339 2 H s 35 -0.784339 3 H s + 22 -0.619225 1 O d 1 32 0.582263 2 H pz + center of mass -------------- @@ -3013,28 +3262,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.284007926381 0.000000000000 -0.000000000148 - 0.000000000000 6.542370128999 0.000000000000 - -0.000000000148 0.000000000000 4.258362202617 - + 2.283999868943 0.000000000000 0.000000000504 + 0.000000000000 6.542346799160 0.000000000000 + 0.000000000504 0.000000000000 4.258346930216 + 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 + 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 -0.710431 -0.379569 -0.379569 0.048707 - - 2 2 0 0 -3.399350 -3.812325 -3.812325 4.225299 + 1 0 0 1 -0.710430 -0.379569 -0.379569 0.048708 + + 2 2 0 0 -3.399353 -3.812318 -3.812318 4.225284 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 -5.853684 -2.926842 -2.926842 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.872420 -3.457075 -3.457075 2.041730 - + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 + 2 0 2 0 -5.853681 -2.926840 -2.926840 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.872419 -3.457071 -3.457071 2.041723 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3047,18 +3297,21 @@ TDDFT h2o BP86/aug-cc-pVDZ 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 + ChemPhysChem 12 (2011), 3224-3235 (main reference) 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 extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -3068,19 +3321,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + 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 @@ -3089,7 +3341,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 3.744783841088166E-008 + Grid integrated density: 10.000000154024 + Requested integration accuracy: 0.10E-13 + SCF residual: 3.736767556423905E-008 Iterative solution of linear equations @@ -3097,84 +3351,89 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 44.3 + Start time 30.1 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_2.aoresp_fiao_f1 File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.85D+01 47.7 - 2 6 6.03D+01 53.1 - 3 9 8.62D+00 58.2 - 4 12 1.17D+00 62.8 - 5 15 7.45D-02 67.4 - 6 18 4.01D-03 72.0 - 7 21 1.98D-04 76.6 - 8 24 1.10D-05 81.2 + 1 3 6.85D+01 30.3 + 2 6 6.03D+01 30.6 + 3 9 8.62D+00 30.8 + 4 12 1.17D+00 31.0 + 5 15 7.45D-02 31.5 + 6 18 4.01D-03 31.7 + 7 21 1.98D-04 31.9 + 8 24 1.10D-05 32.1 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.9157 0.0000 0.0000 + 1 10.9157 -0.0000 -0.0000 2 0.0000 10.0737 0.0000 - 3 0.0000 0.0000 10.2166 + 3 -0.0000 -0.0000 10.2166 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9157251 -0.0000001 0.0000000 - Y 0.0000000 10.0737078 0.0000000 - Z 0.0000000 0.0000000 10.2166339 + X 10.9156877 -0.0000000 -0.0000000 + Y 0.0000000 10.0736917 0.0000000 + Z -0.0000000 -0.0000000 10.2166148 ----------------------------------------------- - Eigenvalues = 10.9157251 10.0737078 10.2166339 - Isotropic = 10.4020223 - Anisotropic = 0.7804324 + Eigenvalues = 10.9156877 10.0736917 10.2166148 + Isotropic = 10.4019981 + Anisotropic = 0.6372042 ----------------------------------------------- - + Imaginary part: 1 2 3 1 0.0398 0.0000 0.0000 2 0.0000 0.0960 0.0000 - 3 0.0000 0.0000 0.0551 - - average: 10.4020222515962 + I 6.363756155243991E-002 - + 3 -0.0000 -0.0000 0.0551 + + average: 10.4019980521407 + I 6.363734083827785E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 1 0.0000 0.4718 0.0000 - 2 0.7833 0.0000 0.0000 + 2 0.7833 -0.0000 0.0000 3 0.0000 0.0000 0.0000 - + Imaginary part: 1 2 3 - 1 0.0000 -0.0405 0.0000 - 2 -0.0849 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: 2.949262229537858E-009 + I 3.225788685020215E-008 - + 1 0.0000 -0.0405 -0.0000 + 2 -0.0849 0.0000 -0.0000 + 3 0.0000 -0.0000 -0.0000 + average: 3.352940236834248E-009 + I 1.278843314852974E-008 + Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_2.ramanpol_0001-2 + ramanpolfile= + ./h2o_raman_2.ramanpol_0001-2 + + + ramanpol_read: failed to open ./h2o_raman_2.ramanpol_0001-2 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -3186,7 +3445,7 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3205,13 +3464,13 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) 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 @@ -3219,12 +3478,12 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3239,7 +3498,7 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -3253,216 +3512,228 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 61.7 - Time prior to 1st pass: 61.7 + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90666 + Max. records in memory = 3 Max. recs in file = 412080756 + Grid integrated density: 10.000000167517 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068120 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449365552 -8.55D+01 3.34D-04 1.30D-04 62.1 - d= 0,ls=0.0,diis 2 -76.4449540712 -1.75D-05 3.71D-05 4.07D-06 62.3 - d= 0,ls=0.0,diis 3 -76.4449539156 1.56D-07 2.51D-05 4.46D-06 62.6 - d= 0,ls=0.0,diis 4 -76.4449543211 -4.05D-07 8.19D-06 7.11D-07 62.9 - d= 0,ls=0.0,diis 5 -76.4449543885 -6.74D-08 3.10D-07 7.32D-10 63.2 - d= 0,ls=0.0,diis 6 -76.4449543885 -7.27D-11 1.43D-08 2.26D-13 63.5 + d= 0,ls=0.0,diis 1 -76.4449366658 -8.55D+01 3.34D-04 1.30D-04 8.2 + Grid integrated density: 10.000000167452 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449540442 -1.74D-05 3.72D-05 4.07D-06 8.3 + Grid integrated density: 10.000000167120 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449541369 -9.27D-08 2.52D-05 4.48D-06 8.3 + Grid integrated density: 10.000000167296 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449544751 -3.38D-07 8.20D-06 7.12D-07 8.3 + Grid integrated density: 10.000000167276 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449545425 -6.75D-08 3.10D-07 7.31D-10 8.3 + Grid integrated density: 10.000000167276 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4449545426 -7.28D-11 1.43D-08 2.26D-13 8.4 - Total DFT energy = -76.444954388546 - One electron energy = -122.620010243312 - Coulomb energy = 46.445127637234 - Exchange-Corr. energy = -9.303151142789 - Nuclear repulsion energy = 9.033079360321 + Total DFT energy = -76.444954542589 + One electron energy = -122.619981807102 + Coulomb energy = 46.445113716541 + Exchange-Corr. energy = -9.303149716933 + Nuclear repulsion energy = 9.033063264906 - Numeric. integr. density = 10.000000135841 - - Total iterative time = 1.8s + Numeric. integr. density = 10.000000167276 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880521D+01 - MO Center= 9.4D-12, -4.9D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.9D-11, -2.3D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.325549D-01 - MO Center= 1.1D-11, 2.4D-17, -8.2D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.325542D-01 + MO Center= 9.3D-11, 1.7D-16, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.448902 1 O s 3 0.359676 1 O s - 24 0.212109 2 H s 33 0.212109 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.819037D-01 - MO Center= 2.9D-12, 3.5D-17, -9.6D-02, r^2= 7.9D-01 + 2 0.448902 1 O s 3 0.359677 1 O s + 24 0.212108 2 H s 33 0.212108 3 H s + + Vector 3 Occ=2.000000D+00 E=-4.819031D-01 + MO Center= -1.1D-10, 7.0D-17, -9.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.516582 1 O px 24 0.360465 2 H s - 33 -0.360465 3 H s 8 0.151295 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.481665D-01 - MO Center= 8.0D-12, 1.9D-16, 1.8D-01, r^2= 7.6D-01 + 5 0.516581 1 O px 24 0.360464 2 H s + 33 -0.360464 3 H s 8 0.151296 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.481663D-01 + MO Center= -1.6D-12, -9.0D-17, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.547871 1 O pz 3 0.337195 1 O s + 7 0.547871 1 O pz 3 0.337194 1 O s 10 0.288845 1 O pz 24 -0.211389 2 H s 33 -0.211389 3 H s 2 0.171563 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.685056D-01 - MO Center= 9.2D-12, -3.3D-16, 7.6D-02, r^2= 7.3D-01 + + Vector 5 Occ=2.000000D+00 E=-2.685055D-01 + MO Center= 2.2D-11, 1.9D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.632621 1 O py 9 0.415932 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.196831D-02 - MO Center= -1.0D-10, 8.0D-16, -7.4D-01, r^2= 6.8D+00 + 6 0.632621 1 O py 9 0.415933 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.196883D-02 + MO Center= -8.3D-10, 3.6D-15, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.533314 1 O s 26 -0.512117 2 H s - 35 -0.512117 3 H s 25 -0.344606 2 H s - 34 -0.344606 3 H s 3 0.307824 1 O s - 7 -0.178081 1 O pz 10 -0.164153 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.848077D-02 - MO Center= -7.5D-11, -4.2D-16, -7.7D-01, r^2= 1.2D+01 + 4 0.533342 1 O s 26 -0.512122 2 H s + 35 -0.512122 3 H s 25 -0.344617 2 H s + 34 -0.344617 3 H s 3 0.307827 1 O s + 7 -0.178081 1 O pz 10 -0.164155 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.847878D-02 + MO Center= 1.3D-09, 2.0D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.389627 2 H s 35 -2.389627 3 H s - 11 -0.548596 1 O px 25 0.501602 2 H s - 34 -0.501602 3 H s 5 -0.190060 1 O px - 8 -0.185272 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.974323D-02 - MO Center= 1.4D-11, 9.8D-16, -8.7D-02, r^2= 1.1D+01 + 26 2.389679 2 H s 35 -2.389679 3 H s + 11 -0.548647 1 O px 25 0.501646 2 H s + 34 -0.501646 3 H s 5 -0.190056 1 O px + 8 -0.185279 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.974200D-02 + MO Center= -4.7D-09, 4.0D-15, -8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.284909 1 O s 13 -1.076199 1 O pz - 26 -0.927231 2 H s 35 -0.927231 3 H s - 25 -0.899665 2 H s 34 -0.899665 3 H s - 30 0.328244 2 H px 39 -0.328244 3 H px - 7 0.265075 1 O pz 32 -0.263313 2 H pz - - Vector 9 Occ=0.000000D+00 E= 1.177924D-01 - MO Center= 7.8D-12, -3.1D-15, 2.5D-01, r^2= 5.9D+00 + 4 3.284939 1 O s 13 -1.076186 1 O pz + 26 -0.927237 2 H s 35 -0.927237 3 H s + 25 -0.899670 2 H s 34 -0.899670 3 H s + 30 0.328250 2 H px 39 -0.328250 3 H px + 7 0.265074 1 O pz 32 -0.263319 2 H pz + + Vector 9 Occ=0.000000D+00 E= 1.177925D-01 + MO Center= -6.0D-11, -4.6D-15, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.260775 1 O py 9 -0.271541 1 O py + 12 1.260774 1 O py 9 -0.271541 1 O py 6 -0.259148 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.239918D-01 - MO Center= 1.1D-10, 7.0D-16, 9.6D-02, r^2= 6.8D+00 + + Vector 10 Occ=0.000000D+00 E= 1.239916D-01 + MO Center= 1.4D-09, -3.6D-16, 9.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.266891 1 O pz 25 0.654335 2 H s - 34 0.654335 3 H s 26 -0.344536 2 H s - 35 -0.344536 3 H s 3 -0.329562 1 O s - 30 0.181279 2 H px 39 -0.181279 3 H px - 32 -0.168975 2 H pz 41 -0.168975 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.270587D-01 - MO Center= 2.6D-11, 1.6D-16, -7.2D-01, r^2= 7.3D+00 + 13 1.266906 1 O pz 25 0.654346 2 H s + 34 0.654346 3 H s 26 -0.344522 2 H s + 35 -0.344522 3 H s 3 -0.329563 1 O s + 30 0.181274 2 H px 39 -0.181274 3 H px + 32 -0.168970 2 H pz 41 -0.168970 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.270567D-01 + MO Center= 3.1D-09, -3.1D-16, -7.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.117041 2 H s 35 -2.117041 3 H s - 11 -0.794105 1 O px 32 0.470127 2 H pz - 41 -0.470127 3 H pz 30 -0.407359 2 H px - 39 -0.407359 3 H px 5 0.372924 1 O px - 24 -0.176965 2 H s 33 0.176965 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.746602D-01 - MO Center= -2.8D-10, -2.1D-16, 5.5D-01, r^2= 7.8D+00 + 26 2.117068 2 H s 35 -2.117068 3 H s + 11 -0.794182 1 O px 32 0.470136 2 H pz + 41 -0.470136 3 H pz 30 -0.407369 2 H px + 39 -0.407369 3 H px 5 0.372928 1 O px + 24 -0.176961 2 H s 33 0.176961 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.746587D-01 + MO Center= -1.8D-09, -3.4D-15, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.792338 1 O px 25 -2.224659 2 H s - 34 2.224659 3 H s 26 -2.114801 2 H s - 35 2.114801 3 H s 8 0.277483 1 O px - 30 0.239040 2 H px 39 0.239040 3 H px - 24 -0.172320 2 H s 33 0.172320 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.143854D-01 - MO Center= 3.1D-10, 4.4D-16, -1.4D-01, r^2= 4.8D+00 + 11 2.792323 1 O px 25 -2.224669 2 H s + 34 2.224669 3 H s 26 -2.114722 2 H s + 35 2.114722 3 H s 8 0.277491 1 O px + 30 0.239035 2 H px 39 0.239035 3 H px + 24 -0.172325 2 H s 33 0.172325 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.143850D-01 + MO Center= -1.9D-09, -2.4D-15, -1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.676383 1 O s 25 -2.211475 2 H s - 34 -2.211475 3 H s 13 -0.623142 1 O pz - 32 -0.484109 2 H pz 41 -0.484109 3 H pz - 26 -0.416198 2 H s 35 -0.416198 3 H s - 30 -0.253214 2 H px 39 0.253214 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.673553D-01 - MO Center= -1.9D-11, -2.0D-16, -5.0D-01, r^2= 3.8D+00 + 4 4.676393 1 O s 25 -2.211481 2 H s + 34 -2.211481 3 H s 13 -0.623147 1 O pz + 32 -0.484108 2 H pz 41 -0.484108 3 H pz + 26 -0.416196 2 H s 35 -0.416196 3 H s + 30 -0.253210 2 H px 39 0.253210 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.673551D-01 + MO Center= -6.0D-10, 3.0D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.072166 2 H py 40 -1.072166 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.731908D-01 - MO Center= 6.0D-11, -9.3D-16, -1.1D-02, r^2= 5.2D+00 + 31 1.072165 2 H py 40 -1.072165 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.731904D-01 + MO Center= 3.4D-09, -1.5D-15, -1.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.546336 1 O s 25 -2.269588 2 H s - 34 -2.269588 3 H s 13 -1.953849 1 O pz - 10 -0.640153 1 O pz 32 0.591962 2 H pz - 41 0.591962 3 H pz 30 0.425863 2 H px - 39 -0.425863 3 H px 26 -0.379116 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.026247D-01 - MO Center= 2.8D-11, 1.3D-15, -3.0D-01, r^2= 4.4D+00 + 4 4.546320 1 O s 25 -2.269583 2 H s + 34 -2.269583 3 H s 13 -1.953847 1 O pz + 10 -0.640152 1 O pz 32 0.591961 2 H pz + 41 0.591961 3 H pz 30 0.425866 2 H px + 39 -0.425866 3 H px 26 -0.379113 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.026245D-01 + MO Center= 5.7D-10, -1.2D-15, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.269428 1 O py 31 -1.142507 2 H py - 40 -1.142507 3 H py 9 0.531418 1 O py + 40 -1.142507 3 H py 9 0.531416 1 O py 6 0.171957 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.320012D-01 - MO Center= 2.0D-10, 2.4D-16, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.320004D-01 + MO Center= -4.6D-09, 1.3D-15, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.371597 1 O px 30 -1.689445 2 H px - 39 -1.689445 3 H px 32 -1.299980 2 H pz - 41 1.299980 3 H pz 26 -1.113986 2 H s - 35 1.113986 3 H s 8 0.324696 1 O px - 5 0.159196 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.769230D-01 - MO Center= -3.2D-09, -5.1D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.371597 1 O px 30 -1.689415 2 H px + 39 -1.689415 3 H px 32 -1.299988 2 H pz + 41 1.299988 3 H pz 26 -1.113976 2 H s + 35 1.113976 3 H s 8 0.324705 1 O px + 5 0.159199 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.769221D-01 + MO Center= 9.2D-09, 3.7D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.965149 1 O s 25 -2.622159 2 H s - 34 -2.622159 3 H s 3 2.329602 1 O s - 30 1.272161 2 H px 39 -1.272161 3 H px - 32 -1.146707 2 H pz 41 -1.146707 3 H pz - 26 -0.590306 2 H s 35 -0.590306 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.995068D-01 - MO Center= 3.1D-09, -1.4D-17, -5.6D-01, r^2= 4.9D+00 + 4 4.965118 1 O s 25 -2.622142 2 H s + 34 -2.622142 3 H s 3 2.329596 1 O s + 30 1.272159 2 H px 39 -1.272159 3 H px + 32 -1.146706 2 H pz 41 -1.146706 3 H pz + 26 -0.590303 2 H s 35 -0.590303 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.995056D-01 + MO Center= -5.4D-09, -6.9D-16, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.880440 2 H s 34 -5.880440 3 H s - 30 -2.963833 2 H px 39 -2.963833 3 H px - 11 -1.328686 1 O px 32 1.304222 2 H pz - 41 -1.304222 3 H pz 26 1.241375 2 H s - 35 -1.241375 3 H s 8 -1.157665 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.913231D-01 - MO Center= -1.3D-10, 1.1D-16, -4.5D-02, r^2= 4.0D+00 + 25 5.880385 2 H s 34 -5.880385 3 H s + 30 -2.963830 2 H px 39 -2.963830 3 H px + 11 -1.328650 1 O px 32 1.304207 2 H pz + 41 -1.304207 3 H pz 26 1.241349 2 H s + 35 -1.241349 3 H s 8 -1.157660 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.913229D-01 + MO Center= -6.6D-10, -9.2D-16, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.210331 2 H s 34 -6.210331 3 H s - 11 -2.264727 1 O px 30 -1.784090 2 H px - 39 -1.784090 3 H px 8 -0.992148 1 O px - 26 0.790671 2 H s 35 -0.790671 3 H s - 22 -0.615677 1 O d 1 32 0.604228 2 H pz - + 25 6.210327 2 H s 34 -6.210327 3 H s + 11 -2.264721 1 O px 30 -1.784096 2 H px + 39 -1.784096 3 H px 8 -0.992152 1 O px + 26 0.790662 2 H s 35 -0.790662 3 H s + 22 -0.615677 1 O d 1 32 0.604230 2 H pz + center of mass -------------- @@ -3470,28 +3741,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.333314802090 0.000000000000 -0.000000000011 - 0.000000000000 6.543554803855 0.000000000000 - -0.000000000011 0.000000000000 4.210240001765 - + 2.333322944584 0.000000000000 -0.000000000664 + 0.000000000000 6.543578132873 0.000000000000 + -0.000000000664 0.000000000000 4.210255188289 + 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 -0.715506 -0.376765 -0.376765 0.038024 - - 2 2 0 0 -3.426866 -3.802208 -3.802208 4.177551 + 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 -0.715506 -0.376764 -0.376764 0.038022 + + 2 2 0 0 -3.426864 -3.802215 -3.802215 4.177566 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 -5.853100 -2.926550 -2.926550 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.853102 -2.926551 -2.926551 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.851042 -3.468375 -3.468375 2.085709 - + 2 0 0 2 -4.851042 -3.468379 -3.468379 2.085716 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3504,18 +3776,21 @@ TDDFT h2o BP86/aug-cc-pVDZ 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 + ChemPhysChem 12 (2011), 3224-3235 (main reference) 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 extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -3525,19 +3800,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + 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 @@ -3546,7 +3820,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 6.228404453505642E-008 + Grid integrated density: 10.000000167276 + Requested integration accuracy: 0.10E-13 + SCF residual: 6.225316930396284E-008 Iterative solution of linear equations @@ -3554,93 +3830,102 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 84.3 + Start time 33.6 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_2.aoresp_fiao_f1 File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.96D+01 87.1 - 2 6 6.06D+01 92.1 - 3 9 8.63D+00 96.6 - 4 12 1.18D+00 101.1 - 5 15 7.37D-02 105.7 - 6 18 3.99D-03 110.2 - 7 21 1.93D-04 114.7 - 8 24 1.07D-05 119.2 + 1 3 6.96D+01 33.7 + 2 6 6.06D+01 33.9 + 3 9 8.63D+00 34.1 + 4 12 1.18D+00 34.3 + 5 15 7.37D-02 34.5 + 6 18 3.99D-03 34.7 + 7 21 1.93D-04 34.8 + 8 24 1.07D-05 35.0 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 1 10.8974 0.0000 0.0000 2 0.0000 10.0798 0.0000 - 3 0.0000 0.0000 10.2389 + 3 0.0000 -0.0000 10.2389 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.8973970 0.0000000 0.0000000 - Y 0.0000000 10.0798070 0.0000000 - Z 0.0000000 0.0000000 10.2388745 + X 10.8974331 0.0000000 0.0000000 + Y 0.0000000 10.0798155 0.0000000 + Z 0.0000000 -0.0000000 10.2389009 ----------------------------------------------- - Eigenvalues = 10.8973970 10.0798070 10.2388745 - Isotropic = 10.4053595 - Anisotropic = 0.7508022 + Eigenvalues = 10.8974331 10.0798155 10.2389009 + Isotropic = 10.4053831 + Anisotropic = 0.6130447 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0397 0.0000 0.0000 - 2 0.0000 0.0961 0.0000 - 3 0.0000 0.0000 0.0548 - - average: 10.4053594876841 + I 6.352798345214981E-002 - + 1 0.0397 0.0000 -0.0000 + 2 0.0000 0.0961 -0.0000 + 3 0.0000 -0.0000 0.0548 + + average: 10.4053831281989 + I 6.352832407926028E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4573 0.0000 - 2 0.7937 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 1 -0.0000 0.4573 -0.0000 + 2 0.7937 -0.0000 -0.0000 + 3 0.0000 -0.0000 0.0000 + Imaginary part: 1 2 3 1 0.0000 -0.0393 0.0000 2 -0.0858 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: 9.042967537447656E-008 + I -1.123464758066983E-007 - + 3 -0.0000 0.0000 -0.0000 + average: -5.326339577374056E-008 + I 5.820321706296933E-008 + Exiting AOResponse driver routine - Stepsize : 1.040452407587569E-002 + Stepsize : 1.040477755668234E-002 - 1584.29 REAL 1.677252 - 1584.29 IMAGINARY 0.000273 - 1584.29 TOTAL 1.677525 + 1582.10 REAL 1.677274 + 1582.10 IMAGINARY 0.000272 + 1582.10 TOTAL 1.677546 - Writing mini:./h2o_raman_2.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_2.raman_0007-0009_nblock + + + Writing modecounter= 1 (ii,rminfo(ii,1))=( 8, 0.00000000) - ramanpolfile=./h2o_raman_2.ramanpol_0002-1 + ramanpolfile= + ./h2o_raman_2.ramanpol_0002-1 + + + ramanpol_read: failed to open ./h2o_raman_2.ramanpol_0002-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -3652,7 +3937,7 @@ Writing modecounter= 1 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3671,13 +3956,13 @@ Writing modecounter= 1 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 @@ -3685,12 +3970,12 @@ Writing modecounter= 1 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3705,7 +3990,7 @@ Writing modecounter= 1 dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -3719,216 +4004,225 @@ Writing modecounter= 1 TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 91.4 - Time prior to 1st pass: 91.4 + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90666 + Max. records in memory = 3 Max. recs in file = 412070624 + Grid integrated density: 10.000000207555 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068304 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449229204 -8.54D+01 2.81D-04 9.65D-05 91.7 - d= 0,ls=0.0,diis 2 -76.4449332844 -1.04D-05 5.67D-05 5.84D-06 92.0 - d= 0,ls=0.0,diis 3 -76.4449325073 7.77D-07 3.56D-05 1.45D-05 92.3 - d= 0,ls=0.0,diis 4 -76.4449338022 -1.29D-06 2.48D-06 3.79D-08 92.6 - d= 0,ls=0.0,diis 5 -76.4449338375 -3.53D-08 3.45D-07 1.10D-09 92.9 - d= 0,ls=0.0,diis 6 -76.4449338376 -1.13D-10 2.08D-08 7.65D-13 93.1 + d= 0,ls=0.0,diis 1 -76.4449228065 -8.54D+01 2.81D-04 9.65D-05 9.9 + Grid integrated density: 10.000000207818 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449331781 -1.04D-05 5.67D-05 5.83D-06 9.9 + Grid integrated density: 10.000000207491 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449324102 7.68D-07 3.56D-05 1.45D-05 9.9 + Grid integrated density: 10.000000207648 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449337265 -1.32D-06 2.47D-06 3.78D-08 9.9 + Grid integrated density: 10.000000207659 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449337304 -3.87D-09 3.45D-07 1.10D-09 10.0 - Total DFT energy = -76.444933837569 - One electron energy = -122.561092237880 - Coulomb energy = 46.416648157715 - Exchange-Corr. energy = -9.299836746930 - Nuclear repulsion energy = 8.999346989526 + Total DFT energy = -76.444933730381 + One electron energy = -122.561109492598 + Coulomb energy = 46.416666676267 + Exchange-Corr. energy = -9.299838527524 + Nuclear repulsion energy = 8.999347613475 - Numeric. integr. density = 10.000000129112 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000000207659 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.880556D+01 - MO Center= 1.9D-11, -3.3D-19, 1.2D-01, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.880555D+01 + MO Center= -5.9D-11, 2.3D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004918 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.308222D-01 - MO Center= 9.6D-11, -1.5D-16, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.308219D-01 + MO Center= -5.8D-10, 1.1D-16, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.449363 1 O s 3 0.362951 1 O s 24 0.210125 2 H s 33 0.210125 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.815393D-01 - MO Center= -1.1D-10, 2.5D-18, -9.6D-02, r^2= 7.9D-01 + + Vector 3 Occ=2.000000D+00 E=-4.815395D-01 + MO Center= 7.8D-10, -3.0D-16, -9.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.515926 1 O px 24 0.359974 2 H s - 33 -0.359974 3 H s 8 0.151802 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.471162D-01 - MO Center= -2.5D-12, 4.8D-18, 1.8D-01, r^2= 7.6D-01 + 33 -0.359974 3 H s 8 0.151801 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.471156D-01 + MO Center= 8.6D-11, 2.6D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548191 1 O pz 3 0.334982 1 O s - 10 0.290292 1 O pz 24 -0.210926 2 H s - 33 -0.210926 3 H s 2 0.170603 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.681533D-01 - MO Center= 2.3D-11, -6.7D-16, 7.6D-02, r^2= 7.3D-01 + 10 0.290293 1 O pz 24 -0.210925 2 H s + 33 -0.210925 3 H s 2 0.170603 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.681532D-01 + MO Center= -8.4D-11, -7.9D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632649 1 O py 9 0.416124 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.236188D-02 - MO Center= -7.4D-10, -4.3D-16, -7.3D-01, r^2= 6.7D+00 + + Vector 6 Occ=0.000000D+00 E=-3.236198D-02 + MO Center= 4.9D-09, -4.0D-15, -7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.529946 1 O s 26 -0.509438 2 H s - 35 -0.509438 3 H s 25 -0.345805 2 H s - 34 -0.345805 3 H s 3 0.308922 1 O s - 7 -0.179766 1 O pz 10 -0.165491 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.817822D-02 - MO Center= 1.5D-09, -2.9D-16, -7.7D-01, r^2= 1.2D+01 + 4 0.529977 1 O s 26 -0.509444 2 H s + 35 -0.509444 3 H s 25 -0.345816 2 H s + 34 -0.345816 3 H s 3 0.308925 1 O s + 7 -0.179765 1 O pz 10 -0.165492 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.817646D-02 + MO Center= -1.1D-08, -1.2D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.366926 2 H s 35 -2.366926 3 H s - 11 -0.547278 1 O px 25 0.499054 2 H s - 34 -0.499054 3 H s 5 -0.192217 1 O px - 8 -0.186447 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.939021D-02 - MO Center= -4.8D-09, -1.2D-15, -9.8D-02, r^2= 1.1D+01 + 26 2.366984 2 H s 35 -2.366984 3 H s + 11 -0.547330 1 O px 25 0.499098 2 H s + 34 -0.499098 3 H s 5 -0.192211 1 O px + 8 -0.186453 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.938941D-02 + MO Center= 3.4D-08, -6.3D-15, -9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.261121 1 O s 13 -1.057547 1 O pz - 26 -0.929931 2 H s 35 -0.929931 3 H s - 25 -0.881018 2 H s 34 -0.881018 3 H s - 30 0.332266 2 H px 39 -0.332266 3 H px - 7 0.265225 1 O pz 32 -0.261362 2 H pz - - Vector 9 Occ=0.000000D+00 E= 1.178041D-01 - MO Center= -6.3D-11, 1.0D-16, 2.5D-01, r^2= 5.9D+00 + 4 3.261159 1 O s 13 -1.057543 1 O pz + 26 -0.929935 2 H s 35 -0.929935 3 H s + 25 -0.881030 2 H s 34 -0.881030 3 H s + 30 0.332271 2 H px 39 -0.332271 3 H px + 7 0.265224 1 O pz 32 -0.261365 2 H pz + + Vector 9 Occ=0.000000D+00 E= 1.178042D-01 + MO Center= 5.0D-10, 2.0D-14, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.259957 1 O py 9 -0.272481 1 O py + 12 1.259958 1 O py 9 -0.272481 1 O py 6 -0.259362 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.235419D-01 - MO Center= 7.6D-10, -1.1D-15, 9.9D-02, r^2= 6.7D+00 + + Vector 10 Occ=0.000000D+00 E= 1.235418D-01 + MO Center= -8.6D-09, -4.2D-15, 9.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.282629 1 O pz 25 0.679860 2 H s - 34 0.679860 3 H s 3 -0.334282 1 O s - 26 -0.331522 2 H s 35 -0.331522 3 H s - 30 0.175148 2 H px 39 -0.175148 3 H px - 32 -0.160995 2 H pz 41 -0.160995 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.259995D-01 - MO Center= 3.7D-09, -2.3D-17, -7.2D-01, r^2= 7.4D+00 + 13 1.282637 1 O pz 25 0.679861 2 H s + 34 0.679861 3 H s 3 -0.334281 1 O s + 26 -0.331513 2 H s 35 -0.331513 3 H s + 30 0.175145 2 H px 39 -0.175145 3 H px + 32 -0.160994 2 H pz 41 -0.160994 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.259984D-01 + MO Center= -2.3D-08, 7.7D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.106385 2 H s 35 -2.106385 3 H s - 11 -0.786107 1 O px 32 0.465572 2 H pz - 41 -0.465572 3 H pz 30 -0.403446 2 H px - 39 -0.403446 3 H px 5 0.373183 1 O px - 24 -0.178352 2 H s 33 0.178352 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.746360D-01 - MO Center= -1.5D-09, 5.1D-17, 5.5D-01, r^2= 7.9D+00 + 26 2.106422 2 H s 35 -2.106422 3 H s + 11 -0.786204 1 O px 32 0.465584 2 H pz + 41 -0.465584 3 H pz 30 -0.403460 2 H px + 39 -0.403460 3 H px 5 0.373187 1 O px + 24 -0.178346 2 H s 33 0.178346 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.746346D-01 + MO Center= 1.1D-08, 1.4D-15, 5.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.796111 1 O px 25 -2.211788 2 H s - 34 2.211788 3 H s 26 -2.105776 2 H s - 35 2.105776 3 H s 8 0.275679 1 O px - 30 0.239178 2 H px 39 0.239178 3 H px - 24 -0.170968 2 H s 33 0.170968 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.132984D-01 - MO Center= -2.2D-09, 2.5D-15, -1.3D-01, r^2= 4.9D+00 + 11 2.796097 1 O px 25 -2.211803 2 H s + 34 2.211803 3 H s 26 -2.105690 2 H s + 35 2.105690 3 H s 8 0.275690 1 O px + 30 0.239169 2 H px 39 0.239169 3 H px + 24 -0.170974 2 H s 33 0.170974 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.132981D-01 + MO Center= 1.6D-08, -4.2D-15, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.692258 1 O s 25 -2.207724 2 H s - 34 -2.207724 3 H s 13 -0.618053 1 O pz - 32 -0.485096 2 H pz 41 -0.485096 3 H pz - 26 -0.422537 2 H s 35 -0.422537 3 H s - 30 -0.240812 2 H px 39 0.240812 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.667052D-01 - MO Center= -6.1D-10, -3.6D-16, -5.0D-01, r^2= 3.8D+00 + 4 4.692277 1 O s 25 -2.207736 2 H s + 34 -2.207736 3 H s 13 -0.618059 1 O pz + 32 -0.485094 2 H pz 41 -0.485094 3 H pz + 26 -0.422536 2 H s 35 -0.422536 3 H s + 30 -0.240807 2 H px 39 0.240807 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.667053D-01 + MO Center= 4.1D-09, -1.8D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.066643 2 H py 40 -1.066643 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.735025D-01 - MO Center= 3.2D-09, -6.6D-16, -9.8D-03, r^2= 5.2D+00 + 31 1.066642 2 H py 40 -1.066642 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.735029D-01 + MO Center= -2.3D-08, -1.7D-15, -9.8D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.527962 1 O s 25 -2.261836 2 H s - 34 -2.261836 3 H s 13 -1.952156 1 O pz - 10 -0.637397 1 O pz 32 0.596024 2 H pz - 41 0.596024 3 H pz 30 0.431217 2 H px - 39 -0.431217 3 H px 26 -0.377179 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.027934D-01 - MO Center= 5.7D-10, 7.8D-16, -2.9D-01, r^2= 4.4D+00 + 4 4.527938 1 O s 25 -2.261829 2 H s + 34 -2.261829 3 H s 13 -1.952152 1 O pz + 10 -0.637397 1 O pz 32 0.596028 2 H pz + 41 0.596028 3 H pz 30 0.431219 2 H px + 39 -0.431219 3 H px 26 -0.377174 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.027939D-01 + MO Center= -3.8D-09, 5.7D-17, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.271313 1 O py 31 -1.143656 2 H py - 40 -1.143656 3 H py 9 0.528469 1 O py - 6 0.171647 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.308219D-01 - MO Center= -4.5D-09, -4.3D-17, -3.9D-01, r^2= 5.4D+00 + 12 1.271314 1 O py 31 -1.143658 2 H py + 40 -1.143658 3 H py 9 0.528470 1 O py + 6 0.171648 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.308215D-01 + MO Center= 3.3D-08, 1.8D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.378514 1 O px 30 -1.660377 2 H px - 39 -1.660377 3 H px 32 -1.295495 2 H pz - 41 1.295495 3 H pz 26 -1.107985 2 H s - 35 1.107985 3 H s 8 0.322599 1 O px - 5 0.159363 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.758872D-01 - MO Center= 1.1D-08, 8.6D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.378522 1 O px 30 -1.660351 2 H px + 39 -1.660351 3 H px 32 -1.295502 2 H pz + 41 1.295501 3 H pz 26 -1.107979 2 H s + 35 1.107979 3 H s 8 0.322608 1 O px + 5 0.159366 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.758871D-01 + MO Center= -7.7D-08, 5.1D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.918855 1 O s 25 -2.588995 2 H s - 34 -2.588995 3 H s 3 2.311828 1 O s - 30 1.273268 2 H px 39 -1.273268 3 H px - 32 -1.138658 2 H pz 41 -1.138658 3 H pz - 26 -0.588421 2 H s 35 -0.588421 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.979949D-01 - MO Center= -6.9D-09, 2.8D-16, -5.6D-01, r^2= 4.9D+00 + 4 4.918847 1 O s 25 -2.588993 2 H s + 34 -2.588994 3 H s 3 2.311831 1 O s + 30 1.273270 2 H px 39 -1.273270 3 H px + 32 -1.138656 2 H pz 41 -1.138656 3 H pz + 26 -0.588418 2 H s 35 -0.588419 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.979946D-01 + MO Center= 5.0D-08, -5.0D-16, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.717840 2 H s 34 -5.717840 3 H s - 30 -2.916665 2 H px 39 -2.916665 3 H px - 11 -1.302406 1 O px 32 1.286751 2 H pz - 41 -1.286751 3 H pz 26 1.229723 2 H s - 35 -1.229723 3 H s 8 -1.149084 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.920343D-01 - MO Center= -6.0D-10, 1.2D-16, -4.1D-02, r^2= 4.1D+00 + 25 5.717856 2 H s 34 -5.717856 3 H s + 30 -2.916679 2 H px 39 -2.916679 3 H px + 11 -1.302397 1 O px 32 1.286743 2 H pz + 41 -1.286743 3 H pz 26 1.229706 2 H s + 35 -1.229706 3 H s 8 -1.149089 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.920347D-01 + MO Center= 4.4D-09, -1.0D-16, -4.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.191571 2 H s 34 -6.191571 3 H s - 11 -2.281335 1 O px 30 -1.787118 2 H px - 39 -1.787118 3 H px 8 -1.005757 1 O px - 26 0.798181 2 H s 35 -0.798181 3 H s - 22 -0.616972 1 O d 1 32 0.612748 2 H pz - + 25 6.191520 2 H s 34 -6.191520 3 H s + 11 -2.281319 1 O px 30 -1.787098 2 H px + 39 -1.787098 3 H px 8 -1.005750 1 O px + 26 0.798164 2 H s 35 -0.798164 3 H s + 22 -0.616973 1 O d 1 32 0.612734 2 H pz + center of mass -------------- @@ -3936,28 +4230,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.326396162709 0.000000000000 -0.000000000688 - 0.000000000000 6.594117076414 0.000000000000 - -0.000000000688 0.000000000000 4.267720913705 - + 2.326384873463 0.000000000000 0.000000004667 + 0.000000000000 6.594116800542 0.000000000000 + 0.000000004667 0.000000000000 4.267731927079 + 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 + 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 -0.713338 -0.376427 -0.376427 0.039516 - - 2 2 0 0 -3.407835 -3.821210 -3.821210 4.234585 - 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 -5.860286 -2.930143 -2.930143 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.863146 -3.471341 -3.471341 2.079537 - + 1 0 0 1 -0.713338 -0.376428 -0.376428 0.039519 + + 2 2 0 0 -3.407829 -3.821213 -3.821213 4.234596 + 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 -5.860287 -2.930144 -2.930144 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.863152 -3.471339 -3.471339 2.079526 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3970,18 +4265,21 @@ TDDFT h2o BP86/aug-cc-pVDZ 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 + ChemPhysChem 12 (2011), 3224-3235 (main reference) 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 extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -3991,19 +4289,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + 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 @@ -4012,7 +4309,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 2.328251878190791E-007 + Grid integrated density: 10.000000207657 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.236453819212256E-006 Iterative solution of linear equations @@ -4020,84 +4319,89 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 122.2 + Start time 35.8 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_2.aoresp_fiao_f1 File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.99D+01 125.0 - 2 6 6.09D+01 129.5 - 3 9 8.66D+00 134.0 - 4 12 1.18D+00 138.5 - 5 15 7.45D-02 143.1 - 6 18 4.02D-03 147.6 - 7 21 1.99D-04 152.2 - 8 24 1.10D-05 156.8 + 1 3 6.99D+01 36.0 + 2 6 6.09D+01 36.4 + 3 9 8.66D+00 36.7 + 4 12 1.18D+00 36.9 + 5 15 7.45D-02 37.1 + 6 18 4.02D-03 37.3 + 7 21 1.99D-04 37.5 + 8 24 1.10D-05 37.7 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.9895 0.0000 0.0000 - 2 0.0000 10.1055 0.0000 - 3 0.0000 0.0000 10.2823 + 1 10.9895 0.0000 -0.0000 + 2 -0.0000 10.1055 -0.0000 + 3 -0.0000 -0.0000 10.2823 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9894576 -0.0000001 0.0000000 - Y 0.0000000 10.1054538 0.0000000 - Z 0.0000000 0.0000000 10.2822611 + X 10.9894615 0.0000000 -0.0000000 + Y -0.0000000 10.1054512 -0.0000000 + Z -0.0000000 -0.0000000 10.2822605 ----------------------------------------------- - Eigenvalues = 10.9894576 10.1054538 10.2822611 - Isotropic = 10.4590575 - Anisotropic = 0.8102007 + Eigenvalues = 10.9894615 10.1054512 10.2822605 + Isotropic = 10.4590577 + Anisotropic = 0.6615308 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0404 0.0000 0.0000 - 2 0.0000 0.0968 0.0000 + 1 0.0404 0.0000 -0.0000 + 2 0.0000 0.0968 -0.0000 3 0.0000 0.0000 0.0555 - - average: 10.4590574676750 + I 6.422232463548211E-002 - + + average: 10.4590577325343 + I 6.422243173309818E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4636 0.0000 + 1 -0.0000 0.4636 0.0000 2 0.8269 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 3 -0.0000 -0.0000 -0.0000 + Imaginary part: 1 2 3 1 0.0000 -0.0399 0.0000 - 2 -0.0895 0.0000 0.0000 + 2 -0.0895 0.0000 -0.0000 3 0.0000 0.0000 0.0000 - average: 1.272602218162408E-008 + I 4.066016934014665E-008 - + average: -1.567918211923935E-008 + I 7.507365018683579E-009 + Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_2.ramanpol_0002-2 + ramanpolfile= + ./h2o_raman_2.ramanpol_0002-2 + + + ramanpol_read: failed to open ./h2o_raman_2.ramanpol_0002-2 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4109,7 +4413,7 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4128,13 +4432,13 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) 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 @@ -4142,12 +4446,12 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4162,7 +4466,7 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -4176,206 +4480,218 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 121.0 - Time prior to 1st pass: 121.0 + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90666 + Max. records in memory = 3 Max. recs in file = 412061221 + Grid integrated density: 10.000000120016 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068304 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4448973503 -8.55D+01 5.55D-04 3.10D-04 121.3 - d= 0,ls=0.0,diis 2 -76.4449280164 -3.07D-05 1.32D-04 4.29D-05 121.6 - d= 0,ls=0.0,diis 3 -76.4449257864 2.23D-06 8.08D-05 6.94D-05 121.9 - d= 0,ls=0.0,diis 4 -76.4449319836 -6.20D-06 9.19D-06 7.59D-07 122.1 - d= 0,ls=0.0,diis 5 -76.4449320131 -2.95D-08 4.84D-07 1.65D-09 122.4 - d= 0,ls=0.0,diis 6 -76.4449320132 -1.63D-10 3.99D-08 2.64D-12 122.7 + d= 0,ls=0.0,diis 1 -76.4448972651 -8.55D+01 5.55D-04 3.10D-04 11.9 + Grid integrated density: 10.000000119251 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449279705 -3.07D-05 1.32D-04 4.29D-05 11.9 + Grid integrated density: 10.000000120434 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449257293 2.24D-06 8.08D-05 6.94D-05 11.9 + Grid integrated density: 10.000000119877 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449318903 -6.16D-06 9.19D-06 7.59D-07 11.9 + Grid integrated density: 10.000000119866 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449319664 -7.61D-08 4.84D-07 1.65D-09 11.9 + Grid integrated density: 10.000000119866 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4449319666 -1.62D-10 3.99D-08 2.63D-12 12.0 - Total DFT energy = -76.444932013242 - One electron energy = -122.686426167144 - Coulomb energy = 46.478375260415 - Exchange-Corr. energy = -9.306842193424 - Nuclear repulsion energy = 9.069961086911 + Total DFT energy = -76.444931966580 + One electron energy = -122.686424554781 + Coulomb energy = 46.478374190881 + Exchange-Corr. energy = -9.306842055011 + Nuclear repulsion energy = 9.069960452331 - Numeric. integr. density = 10.000000136938 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000000119866 + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880446D+01 - MO Center= 1.5D-12, -4.3D-20, 1.2D-01, r^2= 1.5D-02 + MO Center= 7.9D-11, 5.3D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004928 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.339010D-01 - MO Center= -5.8D-11, 1.7D-16, -8.3D-02, r^2= 5.0D-01 + MO Center= 6.2D-10, -8.4D-16, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448596 1 O s 3 0.356685 1 O s 24 0.213727 2 H s 33 0.213727 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.840765D-01 - MO Center= 9.5D-11, 4.8D-18, -9.5D-02, r^2= 7.8D-01 + + Vector 3 Occ=2.000000D+00 E=-4.840761D-01 + MO Center= -8.1D-10, -9.1D-17, -9.5D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516760 1 O px 24 0.361989 2 H s 33 -0.361989 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.475656D-01 - MO Center= 1.6D-11, 1.6D-16, 1.8D-01, r^2= 7.6D-01 + + Vector 4 Occ=2.000000D+00 E=-3.475658D-01 + MO Center= -6.0D-11, 6.9D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548833 1 O pz 3 0.337273 1 O s 10 0.289641 1 O pz 24 -0.210481 2 H s - 33 -0.210481 3 H s 2 0.171180 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.687370D-01 - MO Center= -1.7D-12, -2.6D-16, 7.6D-02, r^2= 7.3D-01 + 33 -0.210481 3 H s 2 0.171181 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.687371D-01 + MO Center= 1.1D-10, -5.6D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632529 1 O py 9 0.415753 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.141292D-02 - MO Center= 5.7D-10, 3.4D-16, -7.3D-01, r^2= 6.8D+00 + + Vector 6 Occ=0.000000D+00 E=-3.141326D-02 + MO Center= -5.0D-09, -5.3D-15, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.540738 1 O s 26 -0.515928 2 H s - 35 -0.515928 3 H s 25 -0.344943 2 H s - 34 -0.344943 3 H s 3 0.308225 1 O s - 7 -0.175082 1 O pz 10 -0.161930 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.873496D-02 - MO Center= -1.2D-09, -4.9D-16, -7.7D-01, r^2= 1.2D+01 + 4 0.540767 1 O s 26 -0.515934 2 H s + 35 -0.515934 3 H s 25 -0.344954 2 H s + 34 -0.344954 3 H s 3 0.308228 1 O s + 7 -0.175082 1 O pz 10 -0.161931 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.873310D-02 + MO Center= 1.1D-08, -4.2D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.402218 2 H s 35 -2.402218 3 H s - 11 -0.552048 1 O px 25 0.503334 2 H s - 34 -0.503334 3 H s 5 -0.187302 1 O px - 8 -0.183708 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.025648D-02 - MO Center= 3.8D-09, 2.1D-15, -6.9D-02, r^2= 1.1D+01 + 26 2.402281 2 H s 35 -2.402281 3 H s + 11 -0.552100 1 O px 25 0.503381 2 H s + 34 -0.503381 3 H s 5 -0.187296 1 O px + 8 -0.183715 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.025542D-02 + MO Center= -3.3D-08, 1.9D-15, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.310994 1 O s 13 -1.091278 1 O pz - 26 -0.924833 2 H s 35 -0.924833 3 H s - 25 -0.917577 2 H s 34 -0.917577 3 H s - 30 0.329502 2 H px 39 -0.329502 3 H px - 7 0.264034 1 O pz 32 -0.259505 2 H pz - + 4 3.311035 1 O s 13 -1.091273 1 O pz + 26 -0.924838 2 H s 35 -0.924838 3 H s + 25 -0.917589 2 H s 34 -0.917589 3 H s + 30 0.329505 2 H px 39 -0.329505 3 H px + 7 0.264034 1 O pz 32 -0.259511 2 H pz + Vector 9 Occ=0.000000D+00 E= 1.177081D-01 - MO Center= 6.3D-11, -3.0D-15, 2.6D-01, r^2= 5.9D+00 + MO Center= -4.9D-10, -1.2D-15, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.264254 1 O py 9 -0.269458 1 O py + 12 1.264253 1 O py 9 -0.269458 1 O py 6 -0.258788 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.241275D-01 - MO Center= -1.2D-09, -3.0D-16, 8.3D-02, r^2= 6.8D+00 + + Vector 10 Occ=0.000000D+00 E= 1.241274D-01 + MO Center= 6.5D-09, 3.9D-15, 8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.253551 1 O pz 25 0.634968 2 H s - 34 0.634968 3 H s 26 -0.354376 2 H s - 35 -0.354376 3 H s 3 -0.324304 1 O s - 4 0.210074 1 O s 30 0.186699 2 H px - 39 -0.186699 3 H px 32 -0.175490 2 H pz - - Vector 11 Occ=0.000000D+00 E= 1.285367D-01 - MO Center= -2.3D-09, 3.3D-16, -7.3D-01, r^2= 7.4D+00 + 13 1.253559 1 O pz 25 0.634967 2 H s + 34 0.634968 3 H s 26 -0.354367 2 H s + 35 -0.354367 3 H s 3 -0.324303 1 O s + 4 0.210061 1 O s 30 0.186696 2 H px + 39 -0.186696 3 H px 32 -0.175489 2 H pz + + Vector 11 Occ=0.000000D+00 E= 1.285352D-01 + MO Center= 2.5D-08, -3.8D-16, -7.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.144590 2 H s 35 -2.144590 3 H s - 11 -0.840688 1 O px 32 0.476645 2 H pz - 41 -0.476645 3 H pz 30 -0.414444 2 H px - 39 -0.414444 3 H px 5 0.372797 1 O px - 25 0.186605 2 H s 34 -0.186605 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.749624D-01 - MO Center= 1.4D-09, 1.3D-16, 5.5D-01, r^2= 7.7D+00 + 26 2.144623 2 H s 35 -2.144623 3 H s + 11 -0.840771 1 O px 32 0.476655 2 H pz + 41 -0.476655 3 H pz 30 -0.414456 2 H px + 39 -0.414456 3 H px 5 0.372800 1 O px + 25 0.186684 2 H s 34 -0.186684 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.749609D-01 + MO Center= -1.1D-08, -1.6D-15, 5.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.789961 1 O px 25 -2.233611 2 H s - 34 2.233611 3 H s 26 -2.094000 2 H s - 35 2.094000 3 H s 8 0.282832 1 O px - 30 0.230609 2 H px 39 0.230609 3 H px - 24 -0.175015 2 H s 33 0.175015 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.142797D-01 - MO Center= 1.9D-09, 7.4D-16, -1.3D-01, r^2= 4.8D+00 + 11 2.789943 1 O px 25 -2.233626 2 H s + 34 2.233626 3 H s 26 -2.093923 2 H s + 35 2.093923 3 H s 8 0.282840 1 O px + 30 0.230604 2 H px 39 0.230604 3 H px + 24 -0.175020 2 H s 33 0.175020 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.142798D-01 + MO Center= -1.6D-08, 2.2D-15, -1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.692386 1 O s 25 -2.221236 2 H s - 34 -2.221236 3 H s 13 -0.621039 1 O pz - 32 -0.480327 2 H pz 41 -0.480327 3 H pz - 26 -0.416970 2 H s 35 -0.416970 3 H s - 30 -0.252720 2 H px 39 0.252720 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.675083D-01 - MO Center= 4.6D-10, 2.1D-16, -5.0D-01, r^2= 3.8D+00 + 4 4.692388 1 O s 25 -2.221244 2 H s + 34 -2.221244 3 H s 13 -0.621046 1 O pz + 32 -0.480326 2 H pz 41 -0.480326 3 H pz + 26 -0.416966 2 H s 35 -0.416966 3 H s + 30 -0.252722 2 H px 39 0.252722 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.675084D-01 + MO Center= -4.2D-09, 3.0D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.073498 2 H py 40 -1.073498 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.746092D-01 - MO Center= -2.9D-09, 9.8D-16, -1.4D-02, r^2= 5.1D+00 + 31 1.073499 2 H py 40 -1.073499 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.746087D-01 + MO Center= 2.4D-08, -7.5D-16, -1.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.533717 1 O s 25 -2.267774 2 H s - 34 -2.267774 3 H s 13 -1.951469 1 O pz - 10 -0.643370 1 O pz 32 0.603303 2 H pz - 41 0.603303 3 H pz 30 0.424764 2 H px - 39 -0.424764 3 H px 26 -0.376435 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.038379D-01 - MO Center= -4.2D-10, -2.2D-15, -2.9D-01, r^2= 4.4D+00 + 4 4.533710 1 O s 25 -2.267773 2 H s + 34 -2.267773 3 H s 13 -1.951468 1 O pz + 10 -0.643370 1 O pz 32 0.603300 2 H pz + 41 0.603300 3 H pz 30 0.424765 2 H px + 39 -0.424765 3 H px 26 -0.376433 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.038376D-01 + MO Center= 3.9D-09, -2.4D-16, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.273181 1 O py 31 -1.147210 2 H py - 40 -1.147210 3 H py 9 0.536855 1 O py + 12 1.273180 1 O py 31 -1.147208 2 H py + 40 -1.147208 3 H py 9 0.536855 1 O py 6 0.173282 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.322892D-01 - MO Center= 4.1D-09, -6.9D-17, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.322890D-01 + MO Center= -3.4D-08, 1.4D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.387610 1 O px 30 -1.696336 2 H px - 39 -1.696336 3 H px 32 -1.297739 2 H pz - 41 1.297739 3 H pz 26 -1.123673 2 H s - 35 1.123673 3 H s 8 0.324186 1 O px - 5 0.159751 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.783916D-01 - MO Center= -1.0D-08, 5.2D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.387607 1 O px 30 -1.696320 2 H px + 39 -1.696320 3 H px 32 -1.297749 2 H pz + 41 1.297749 3 H pz 26 -1.123665 2 H s + 35 1.123665 3 H s 8 0.324196 1 O px + 5 0.159753 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.783911D-01 + MO Center= 8.5D-08, 1.3D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.013320 1 O s 25 -2.656515 2 H s - 34 -2.656515 3 H s 3 2.348496 1 O s - 30 1.278677 2 H px 39 -1.278677 3 H px - 32 -1.144657 2 H pz 41 -1.144657 3 H pz - 26 -0.592066 2 H s 35 -0.592066 3 H s - - Vector 19 Occ=0.000000D+00 E= 5.010334D-01 - MO Center= 6.8D-09, 1.1D-16, -5.5D-01, r^2= 4.9D+00 + 4 5.013310 1 O s 25 -2.656513 2 H s + 34 -2.656513 3 H s 3 2.348497 1 O s + 30 1.278674 2 H px 39 -1.278674 3 H px + 32 -1.144660 2 H pz 41 -1.144660 3 H pz + 26 -0.592063 2 H s 35 -0.592063 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.010329D-01 + MO Center= -5.7D-08, -8.1D-16, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.027714 2 H s 34 -6.027714 3 H s - 30 -3.000585 2 H px 39 -3.000585 3 H px - 11 -1.382588 1 O px 32 1.314764 2 H pz - 41 -1.314764 3 H pz 26 1.258056 2 H s - 35 -1.258056 3 H s 8 -1.176789 1 O px - + 25 6.027735 2 H s 34 -6.027735 3 H s + 30 -3.000604 2 H px 39 -3.000604 3 H px + 11 -1.382564 1 O px 32 1.314758 2 H pz + 41 -1.314758 3 H pz 26 1.258035 2 H s + 35 -1.258035 3 H s 8 -1.176789 1 O px + center of mass -------------- @@ -4383,28 +4699,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.290863292276 0.000000000000 0.000000000524 - 0.000000000000 6.491807856439 0.000000000000 - 0.000000000524 0.000000000000 4.200944564164 - + 2.290874493551 0.000000000000 -0.000000004789 + 0.000000000000 6.491808131491 0.000000000000 + -0.000000004789 0.000000000000 4.200933637940 + 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 + 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 -0.712602 -0.379908 -0.379908 0.047214 - - 2 2 0 0 -3.418366 -3.793347 -3.793347 4.168327 + 1 0 0 1 -0.712603 -0.379908 -0.379908 0.047212 + + 2 2 0 0 -3.418373 -3.793345 -3.793345 4.168317 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 -5.846438 -2.923219 -2.923219 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.860272 -3.454058 -3.454058 2.047843 - + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.846437 -2.923219 -2.923219 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.860267 -3.454060 -3.454060 2.047853 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4417,18 +4734,21 @@ TDDFT h2o BP86/aug-cc-pVDZ 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 + ChemPhysChem 12 (2011), 3224-3235 (main reference) 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 extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -4438,19 +4758,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + 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 @@ -4459,7 +4778,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 3.630628020784687E-007 + Grid integrated density: 10.000000119867 + Requested integration accuracy: 0.10E-13 + SCF residual: 3.660598158135859E-007 Iterative solution of linear equations @@ -4467,26 +4788,27 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 160.4 + Start time 39.9 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_2.aoresp_fiao_f1 File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.81D+01 163.3 - 2 6 5.99D+01 168.5 - 3 9 8.59D+00 173.5 - 4 12 1.17D+00 178.0 - 5 15 7.37D-02 182.5 - 6 18 3.97D-03 187.0 - 7 21 1.92D-04 191.5 - 8 24 1.07D-05 195.9 + 1 3 6.81D+01 40.1 + 2 6 5.99D+01 40.3 + 3 9 8.59D+00 40.5 + 4 12 1.17D+00 40.7 + 5 15 7.37D-02 40.9 + 6 18 3.97D-03 41.1 + 7 21 1.92D-04 41.4 + 8 24 1.07D-05 41.6 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 1 10.8240 0.0000 0.0000 - 2 0.0000 10.0480 0.0000 + 2 -0.0000 10.0480 -0.0000 3 0.0000 0.0000 10.1731 DFT Linear Response polarizability / au @@ -4494,66 +4816,74 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.8240479 -0.0000001 0.0000000 - Y 0.0000000 10.0480103 0.0000000 - Z 0.0000000 0.0000000 10.1730776 + X 10.8240438 0.0000000 0.0000000 + Y -0.0000000 10.0480071 -0.0000000 + Z 0.0000000 0.0000000 10.1730874 ----------------------------------------------- - Eigenvalues = 10.8240479 10.0480103 10.1730776 - Isotropic = 10.3483786 - Anisotropic = 0.7216780 + Eigenvalues = 10.8240438 10.0480071 10.1730874 + Isotropic = 10.3483795 + Anisotropic = 0.5892431 ----------------------------------------------- - + Imaginary part: 1 2 3 1 0.0391 0.0000 0.0000 2 0.0000 0.0954 0.0000 3 0.0000 0.0000 0.0544 - - average: 10.3483785876998 + I 6.294738145783071E-002 - + + average: 10.3483794637345 + I 6.294741850590253E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4656 0.0000 - 2 0.7505 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 1 -0.0000 0.4656 0.0000 + 2 0.7505 0.0000 -0.0000 + 3 -0.0000 0.0000 -0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0399 0.0000 + 1 0.0000 -0.0399 -0.0000 2 -0.0812 0.0000 0.0000 3 0.0000 0.0000 0.0000 - average: -2.815325723832502E-009 + I 4.976029245402893E-008 - + average: -4.326121090235295E-008 + I 5.984346430846538E-008 + Exiting AOResponse driver routine - Stepsize : 1.022395433925849E-002 + Stepsize : 1.022371384543259E-002 - 3674.59 REAL 114.866913 - 3674.59 IMAGINARY 0.013765 - 3674.59 TOTAL 114.880678 + 3674.09 REAL 114.872834 + 3674.09 IMAGINARY 0.013767 + 3674.09 TOTAL 114.886601 - Writing mini:./h2o_raman_2.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_2.raman_0007-0009_nblock + + + Writing modecounter= 2 (ii,rminfo(ii,1))=( 9, 0.00000000) - ramanpolfile=./h2o_raman_2.ramanpol_0003-1 + ramanpolfile= + ./h2o_raman_2.ramanpol_0003-1 + + + ramanpol_read: failed to open ./h2o_raman_2.ramanpol_0003-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4565,7 +4895,7 @@ Writing modecounter= 2 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4584,13 +4914,13 @@ Writing modecounter= 2 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 @@ -4598,12 +4928,12 @@ Writing modecounter= 2 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4618,7 +4948,7 @@ Writing modecounter= 2 dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -4632,215 +4962,227 @@ Writing modecounter= 2 TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 150.0 - Time prior to 1st pass: 150.0 + Time after variat. SCF: 13.6 + Time prior to 1st pass: 13.6 - Grid_pts file = ./h2o_raman_2.gridpts.0 + Grid_pts file = ./h2o_raman_2.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90666 + Max. records in memory = 3 Max. recs in file = 412057289 + Grid integrated density: 10.000000159088 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068304 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449131035 -8.55D+01 3.73D-04 1.63D-04 150.3 - d= 0,ls=0.0,diis 2 -76.4449297477 -1.66D-05 8.16D-05 1.52D-05 150.6 - d= 0,ls=0.0,diis 3 -76.4449295527 1.95D-07 4.60D-05 1.84D-05 150.8 - d= 0,ls=0.0,diis 4 -76.4449311696 -1.62D-06 1.13D-05 9.87D-07 151.1 - d= 0,ls=0.0,diis 5 -76.4449312685 -9.89D-08 1.06D-06 4.18D-09 151.4 - d= 0,ls=0.0,diis 6 -76.4449312689 -4.64D-10 1.46D-07 1.80D-10 151.7 + d= 0,ls=0.0,diis 1 -76.4449130017 -8.55D+01 3.73D-04 1.63D-04 13.7 + Grid integrated density: 10.000000159306 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449296432 -1.66D-05 8.16D-05 1.52D-05 13.8 + Grid integrated density: 10.000000158796 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449293951 2.48D-07 4.60D-05 1.84D-05 13.8 + Grid integrated density: 10.000000159054 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449311097 -1.71D-06 1.13D-05 9.87D-07 13.8 + Grid integrated density: 10.000000159031 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449311560 -4.64D-08 1.06D-06 4.18D-09 13.8 + Grid integrated density: 10.000000159035 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4449311565 -4.64D-10 1.45D-07 1.80D-10 13.9 - Total DFT energy = -76.444931268936 - One electron energy = -122.623755075502 - Coulomb energy = 46.447511773521 - Exchange-Corr. energy = -9.303339462764 - Nuclear repulsion energy = 9.034651495809 + Total DFT energy = -76.444931156490 + One electron energy = -122.623755013894 + Coulomb energy = 46.447511709710 + Exchange-Corr. energy = -9.303339342499 + Nuclear repulsion energy = 9.034651490193 - Numeric. integr. density = 10.000000127637 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000000159035 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880501D+01 - MO Center= -3.6D-04, 1.9D-20, 1.2D-01, r^2= 1.5D-02 + MO Center= 3.6D-04, 2.2D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.323660D-01 - MO Center= -3.1D-03, 6.2D-17, -8.2D-02, r^2= 5.0D-01 + MO Center= 3.1D-03, -1.6D-16, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448977 1 O s 3 0.359806 1 O s - 33 0.214677 3 H s 24 0.209181 2 H s - + 24 0.214677 2 H s 33 0.209181 3 H s + Vector 3 Occ=2.000000D+00 E=-4.828029D-01 - MO Center= 4.1D-03, 2.7D-17, -9.5D-02, r^2= 7.9D-01 + MO Center= -4.1D-03, 8.4D-18, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.516339 1 O px 24 0.360390 2 H s - 33 -0.361559 3 H s 8 0.150167 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.473399D-01 - MO Center= 6.6D-04, 2.0D-16, 1.8D-01, r^2= 7.6D-01 + 5 0.516339 1 O px 24 0.361559 2 H s + 33 -0.360390 3 H s 8 0.150167 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.473398D-01 + MO Center= -6.6D-04, 1.4D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548511 1 O pz 3 0.336124 1 O s - 10 0.289968 1 O pz 24 -0.211240 2 H s - 33 -0.210164 3 H s 2 0.170891 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.684446D-01 - MO Center= -5.0D-04, -5.6D-16, 7.6D-02, r^2= 7.3D-01 + 10 0.289968 1 O pz 33 -0.211241 3 H s + 24 -0.210164 2 H s 2 0.170891 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.684447D-01 + MO Center= 5.0D-04, -1.0D-15, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632589 1 O py 9 0.415939 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.189155D-02 - MO Center= 2.2D-02, -2.4D-17, -7.3D-01, r^2= 6.8D+00 + + Vector 6 Occ=0.000000D+00 E=-3.189186D-02 + MO Center= -2.2D-02, -2.4D-15, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.535239 1 O s 26 -0.521830 2 H s - 35 -0.503416 3 H s 25 -0.349273 2 H s - 34 -0.341454 3 H s 3 0.308566 1 O s - 7 -0.177436 1 O pz 10 -0.163714 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.845951D-02 - MO Center= -3.0D-02, -1.2D-16, -7.7D-01, r^2= 1.2D+01 + 4 0.535270 1 O s 35 -0.521840 3 H s + 26 -0.503420 2 H s 34 -0.349285 3 H s + 25 -0.341464 2 H s 3 0.308569 1 O s + 7 -0.177435 1 O pz 10 -0.163715 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.845757D-02 + MO Center= 3.0D-02, 3.0D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -2.393153 3 H s 26 2.375866 2 H s - 11 -0.549645 1 O px 34 -0.505183 3 H s - 25 0.497159 2 H s 5 -0.189729 1 O px - 8 -0.185056 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.980844D-02 - MO Center= 6.9D-02, -3.3D-15, -8.4D-02, r^2= 1.1D+01 + 26 2.393215 2 H s 35 -2.375930 3 H s + 11 -0.549700 1 O px 25 0.505230 2 H s + 34 -0.497207 3 H s 5 -0.189723 1 O px + 8 -0.185062 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.980738D-02 + MO Center= -6.9D-02, -8.5D-15, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.284741 1 O s 13 -1.073536 1 O pz - 26 -0.971411 2 H s 34 -0.912893 3 H s - 25 -0.884197 2 H s 35 -0.883221 3 H s - 30 0.335554 2 H px 39 -0.326186 3 H px - 32 -0.268368 2 H pz 7 0.264573 1 O pz - + 4 3.284784 1 O s 13 -1.073530 1 O pz + 35 -0.971420 3 H s 25 -0.912903 2 H s + 26 -0.883222 2 H s 34 -0.884213 3 H s + 39 -0.335561 3 H px 30 0.326190 2 H px + 41 -0.268375 3 H pz 7 0.264572 1 O pz + Vector 9 Occ=0.000000D+00 E= 1.177559D-01 - MO Center= 2.5D-03, 8.8D-15, 2.5D-01, r^2= 5.9D+00 + MO Center= -2.5D-03, 1.7D-14, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.262109 1 O py 9 -0.270965 1 O py 6 -0.259075 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.237220D-01 - MO Center= 1.8D-01, -2.5D-15, 7.1D-02, r^2= 6.8D+00 + + Vector 10 Occ=0.000000D+00 E= 1.237218D-01 + MO Center= -1.8D-01, -9.9D-15, 7.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.255010 1 O pz 26 -0.696547 2 H s - 34 0.672287 3 H s 25 0.639128 2 H s - 3 -0.325502 1 O s 30 0.243037 2 H px - 32 -0.240527 2 H pz - - Vector 11 Occ=0.000000D+00 E= 1.273942D-01 - MO Center= -2.4D-01, 2.4D-17, -7.0D-01, r^2= 7.3D+00 + 13 1.255006 1 O pz 35 -0.696680 3 H s + 25 0.672309 2 H s 34 0.639098 3 H s + 3 -0.325498 1 O s 39 -0.243061 3 H px + 41 -0.240556 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.273927D-01 + MO Center= 2.4D-01, -2.9D-16, -7.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -2.176429 3 H s 26 2.010242 2 H s - 11 -0.801989 1 O px 41 -0.503639 3 H pz - 39 -0.444029 3 H px 32 0.425885 2 H pz - 5 0.367191 1 O px 30 -0.362902 2 H px - 25 0.228711 2 H s 33 0.190345 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.747951D-01 - MO Center= 9.9D-03, 2.5D-16, 5.5D-01, r^2= 7.8D+00 + 26 2.176463 2 H s 35 -2.010231 3 H s + 11 -0.802072 1 O px 32 0.503656 2 H pz + 30 -0.444049 2 H px 41 -0.425880 3 H pz + 5 0.367190 1 O px 39 -0.362898 3 H px + 34 -0.228840 3 H s 24 -0.190345 2 H s + + Vector 12 Occ=0.000000D+00 E= 1.747936D-01 + MO Center= -9.9D-03, 4.4D-15, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.793219 1 O px 25 -2.237566 2 H s - 34 2.207558 3 H s 26 -2.105782 2 H s - 35 2.094766 3 H s 8 0.279192 1 O px - 30 0.239952 2 H px 39 0.229951 3 H px - 24 -0.173215 2 H s 33 0.172712 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.137918D-01 - MO Center= -4.2D-04, -2.2D-15, -1.3D-01, r^2= 4.9D+00 + 11 2.793202 1 O px 34 2.237585 3 H s + 25 -2.207570 2 H s 35 2.105696 3 H s + 26 -2.094680 2 H s 8 0.279202 1 O px + 39 0.239944 3 H px 30 0.229943 2 H px + 24 -0.172718 2 H s 33 0.173222 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.137915D-01 + MO Center= 4.2D-04, 3.9D-15, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.691674 1 O s 34 -2.231989 3 H s - 25 -2.196509 2 H s 13 -0.619361 1 O pz - 32 -0.489352 2 H pz 41 -0.476082 3 H pz - 26 -0.419526 2 H s 35 -0.419791 3 H s - 39 0.248990 3 H px 30 -0.244654 2 H px - + 4 4.691684 1 O s 25 -2.232000 2 H s + 34 -2.196518 3 H s 13 -0.619367 1 O pz + 41 -0.489350 3 H pz 32 -0.476080 2 H pz + 26 -0.419791 2 H s 35 -0.419521 3 H s + 30 -0.248988 2 H px 39 0.244653 3 H px + Vector 14 Occ=0.000000D+00 E= 2.671002D-01 - MO Center= 2.0D-02, -4.2D-17, -5.0D-01, r^2= 3.8D+00 + MO Center= -2.0D-02, -4.5D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.084909 2 H py 40 -1.054874 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.740572D-01 - MO Center= 4.5D-04, -1.7D-15, -1.2D-02, r^2= 5.1D+00 + 40 -1.084909 3 H py 31 1.054874 2 H py + + Vector 15 Occ=0.000000D+00 E= 2.740570D-01 + MO Center= -4.5D-04, -1.9D-15, -1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.531080 1 O s 34 -2.285382 3 H s - 25 -2.244517 2 H s 13 -1.951819 1 O pz - 10 -0.640386 1 O pz 32 0.598411 2 H pz - 41 0.600883 3 H pz 30 0.431775 2 H px - 39 -0.424081 3 H px 35 -0.383073 3 H s - + 4 4.531066 1 O s 25 -2.285379 2 H s + 34 -2.244513 3 H s 13 -1.951817 1 O pz + 10 -0.640387 1 O pz 32 0.600884 2 H pz + 41 0.598411 3 H pz 39 -0.431777 3 H px + 30 0.424082 2 H px 26 -0.383070 2 H s + Vector 16 Occ=0.000000D+00 E= 3.033229D-01 - MO Center= -1.8D-02, 1.5D-15, -2.9D-01, r^2= 4.4D+00 + MO Center= 1.8D-02, 2.8D-15, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.272121 1 O py 40 -1.164716 3 H py - 31 -1.125972 2 H py 9 0.532678 1 O py + 12 1.272121 1 O py 31 -1.164716 2 H py + 40 -1.125972 3 H py 9 0.532678 1 O py 6 0.172462 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.315583D-01 - MO Center= -4.5D-03, -4.2D-16, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.315579D-01 + MO Center= 4.5D-03, 9.0D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.383010 1 O px 39 -1.686274 3 H px - 30 -1.670308 2 H px 41 1.300649 3 H pz - 32 -1.292554 2 H pz 26 -1.115981 2 H s - 35 1.115546 3 H s 8 0.323388 1 O px - 5 0.159560 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.770381D-01 - MO Center= 1.6D-01, 3.7D-16, -6.8D-01, r^2= 5.0D+00 + 11 2.383012 1 O px 30 -1.686252 2 H px + 39 -1.670285 3 H px 32 -1.300657 2 H pz + 41 1.292564 3 H pz 26 -1.115539 2 H s + 35 1.115974 3 H s 8 0.323398 1 O px + 5 0.159563 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.770377D-01 + MO Center= -1.6D-01, 9.5D-17, -6.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.950604 1 O s 25 -2.912238 2 H s - 3 2.323201 1 O s 34 -2.315325 3 H s - 30 1.448576 2 H px 32 -1.212329 2 H pz - 39 -1.097218 3 H px 41 -1.065744 3 H pz - 26 -0.659979 2 H s 35 -0.517516 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.996178D-01 - MO Center= -1.5D-01, -6.4D-16, -5.5D-01, r^2= 4.9D+00 + 4 4.950593 1 O s 34 -2.912246 3 H s + 3 2.323203 1 O s 25 -2.315313 2 H s + 39 -1.448582 3 H px 41 -1.212330 3 H pz + 30 1.097211 2 H px 32 -1.065744 2 H pz + 35 -0.659975 3 H s 26 -0.517514 2 H s + + Vector 19 Occ=0.000000D+00 E= 4.996173D-01 + MO Center= 1.5D-01, -6.6D-16, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -6.087671 3 H s 25 5.641688 2 H s - 39 -3.040731 3 H px 30 -2.865671 2 H px - 41 -1.375276 3 H pz 11 -1.341417 1 O px - 35 -1.283969 3 H s 32 1.222263 2 H pz - 26 1.199705 2 H s 8 -1.160984 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.921594D-01 - MO Center= 4.8D-03, 7.6D-17, -4.5D-02, r^2= 4.0D+00 + 25 6.087690 2 H s 34 -5.641700 3 H s + 30 -3.040749 2 H px 39 -2.865685 3 H px + 32 1.375269 2 H pz 11 -1.341398 1 O px + 26 1.283949 2 H s 41 -1.222253 3 H pz + 35 -1.199684 3 H s 8 -1.160985 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.921592D-01 + MO Center= -4.8D-03, -1.7D-16, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.198675 2 H s 34 -6.106380 3 H s - 11 -2.264338 1 O px 30 -1.777791 2 H px - 39 -1.739974 3 H px 8 -0.987982 1 O px - 26 0.792535 2 H s 35 -0.781827 3 H s - 22 -0.617476 1 O d 1 32 0.610688 2 H pz - + 34 -6.198653 3 H s 25 6.106357 2 H s + 11 -2.264323 1 O px 39 -1.777783 3 H px + 30 -1.739967 2 H px 8 -0.987978 1 O px + 35 -0.792521 3 H s 26 0.781813 2 H s + 22 -0.617477 1 O d 1 41 -0.610680 3 H pz + center of mass -------------- @@ -4848,28 +5190,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.308630830417 0.000000000000 0.024446075075 - 0.000000000000 6.542962467692 0.000000000000 - 0.024446075075 0.000000000000 4.234331637275 - + 2.308630832163 0.000000000000 -0.024446075247 + 0.000000000000 6.542962475896 0.000000000000 + -0.024446075247 0.000000000000 4.234331643733 + 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 0.002192 -0.001552 -0.001552 0.005296 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.002192 0.001552 0.001552 -0.005296 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.712978 -0.378172 -0.378172 0.043365 - + 2 2 0 0 -3.413078 -3.807265 -3.807265 4.201452 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.007731 0.007650 0.007650 -0.023030 + 2 1 0 1 0.007731 -0.007649 -0.007649 0.023030 2 0 2 0 -5.853361 -2.926681 -2.926681 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.861710 -3.462702 -3.462702 2.063693 - + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4882,18 +5225,21 @@ TDDFT h2o BP86/aug-cc-pVDZ 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 + ChemPhysChem 12 (2011), 3224-3235 (main reference) 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 extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -4903,19 +5249,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + 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 @@ -4924,7 +5269,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 7.463805169778351E-007 + Grid integrated density: 10.000000159034 + Requested integration accuracy: 0.10E-13 + SCF residual: 7.479521451383624E-007 Iterative solution of linear equations @@ -4932,26 +5279,502 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 198.9 + Start time 42.6 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_2.aoresp_fiao_f1 File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.79D+01 201.8 - 2 6 6.04D+01 206.4 - 3 9 8.63D+00 211.0 - 4 12 1.18D+00 215.6 - 5 15 7.41D-02 220.2 - 6 18 3.99D-03 224.8 - 7 21 1.95D-04 229.3 - 8 24 1.08D-05 234.0 + 1 3 6.79D+01 42.8 + 2 6 6.04D+01 43.0 + 3 9 8.63D+00 43.2 + 4 12 1.18D+00 43.4 + 5 15 7.41D-02 43.6 + 6 18 3.99D-03 43.8 + 7 21 1.95D-04 44.0 + 8 24 1.08D-05 44.2 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.9066 0.0000 -0.0436 - 2 0.0000 10.0767 0.0000 + 1 10.9066 0.0000 0.0436 + 2 -0.0000 10.0767 -0.0000 + 3 0.0436 -0.0000 10.2277 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 10.9065581 0.0000000 0.0435537 + Y -0.0000000 10.0766940 -0.0000000 + Z 0.0435536 -0.0000000 10.2277076 + ----------------------------------------------- + Eigenvalues = 10.9093410 10.0766940 10.2249247 + Isotropic = 10.4036532 + Anisotropic = 0.6281452 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.0397 0.0000 0.0005 + 2 0.0000 0.0961 0.0000 + 3 0.0005 0.0000 0.0550 + + average: 10.4036532325022 + I 6.358316969232995E-002 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 -0.0000 0.4647 -0.0000 + 2 0.7885 0.0000 -0.0408 + 3 -0.0000 0.0336 -0.0000 + + Imaginary part: + + 1 2 3 + 1 0.0000 -0.0399 -0.0000 + 2 -0.0853 0.0000 0.0043 + 3 0.0000 -0.0031 -0.0000 + average: -1.970624750087105E-008 + I 1.714242840962826E-008 + + Exiting AOResponse driver routine + ramanpolfile= + ./h2o_raman_2.ramanpol_0003-2 + + + + ramanpol_read: failed to open ./h2o_raman_2.ramanpol_0003-2 + NWChem Property Module + ---------------------- + + + TDDFT h2o BP86/aug-cc-pVDZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVDZ + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O aug-cc-pVDZ 9 23 4s3p2d + H aug-cc-pVDZ 5 9 3s2p + + + 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: 41 + number of shells: 19 + 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 12.0 590 + H 0.35 60 15.0 590 + 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-pVDZ + + Time after variat. SCF: 15.3 + Time prior to 1st pass: 15.4 + + Grid_pts file = ./h2o_raman_2.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 412053773 + + Grid integrated density: 10.000000159173 + Requested integration accuracy: 0.10E-13 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068120 + Stack Space remaining (MW): 13.11 13106684 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4448936769 -8.55D+01 4.95D-04 3.41D-04 15.5 + Grid integrated density: 10.000000159045 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449286352 -3.50D-05 1.02D-04 2.22D-05 15.5 + Grid integrated density: 10.000000159042 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449306075 -1.97D-06 3.25D-05 4.43D-06 15.5 + Grid integrated density: 10.000000159022 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449311503 -5.43D-07 4.77D-06 6.57D-08 15.5 + Grid integrated density: 10.000000159047 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449311497 6.45D-10 2.51D-06 7.42D-08 15.5 + + + Total DFT energy = -76.444931149682 + One electron energy = -122.623149287328 + Coulomb energy = 46.446824515223 + Exchange-Corr. energy = -9.303257881359 + Nuclear repulsion energy = 9.034651503782 + + Numeric. integr. density = 10.000000159047 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.880501D+01 + MO Center= -3.6D-04, -6.7D-20, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004923 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.323662D-01 + MO Center= -3.1D-03, -2.4D-17, -8.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.448977 1 O s 3 0.359806 1 O s + 33 0.214678 3 H s 24 0.209181 2 H s + + Vector 3 Occ=2.000000D+00 E=-4.828031D-01 + MO Center= 4.1D-03, 1.0D-17, -9.5D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.516339 1 O px 24 0.360389 2 H s + 33 -0.361559 3 H s 8 0.150167 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.473400D-01 + MO Center= 6.6D-04, 3.9D-16, 1.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.548511 1 O pz 3 0.336124 1 O s + 10 0.289968 1 O pz 24 -0.211241 2 H s + 33 -0.210164 3 H s 2 0.170891 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.684449D-01 + MO Center= -5.0D-04, -6.5D-16, 7.6D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.632589 1 O py 9 0.415939 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.189194D-02 + MO Center= 2.2D-02, 4.4D-16, -7.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.535269 1 O s 26 -0.521829 2 H s + 35 -0.503429 3 H s 25 -0.349281 2 H s + 34 -0.341468 3 H s 3 0.308569 1 O s + 7 -0.177435 1 O pz 10 -0.163716 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.845751D-02 + MO Center= -3.0D-02, 3.5D-16, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -2.393210 3 H s 26 2.375933 2 H s + 11 -0.549699 1 O px 34 -0.505228 3 H s + 25 0.497210 2 H s 5 -0.189724 1 O px + 8 -0.185062 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.980733D-02 + MO Center= 6.9D-02, -4.3D-15, -8.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.284784 1 O s 13 -1.073530 1 O pz + 26 -0.971402 2 H s 34 -0.912901 3 H s + 25 -0.884214 2 H s 35 -0.883241 3 H s + 30 0.335558 2 H px 39 -0.326192 3 H px + 32 -0.268371 2 H pz 7 0.264572 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.177559D-01 + MO Center= 2.5D-03, 8.8D-16, 2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.262108 1 O py 9 -0.270965 1 O py + 6 -0.259075 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.237218D-01 + MO Center= 1.8D-01, 9.7D-16, 7.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.255008 1 O pz 26 -0.696641 2 H s + 34 0.672303 3 H s 25 0.639105 2 H s + 3 -0.325499 1 O s 30 0.243053 2 H px + 32 -0.240549 2 H pz + + Vector 11 Occ=0.000000D+00 E= 1.273926D-01 + MO Center= -2.4D-01, -7.2D-16, -7.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -2.176457 3 H s 26 2.010253 2 H s + 11 -0.802075 1 O px 41 -0.503652 3 H pz + 39 -0.444045 3 H px 32 0.425886 2 H pz + 5 0.367192 1 O px 30 -0.362905 2 H px + 25 0.228839 2 H s 33 0.190343 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.747936D-01 + MO Center= 9.9D-03, 7.9D-16, 5.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.793202 1 O px 25 -2.237581 2 H s + 34 2.207574 3 H s 26 -2.105696 2 H s + 35 2.094681 3 H s 8 0.279202 1 O px + 30 0.239943 2 H px 39 0.229945 3 H px + 24 -0.173221 2 H s 33 0.172718 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.137915D-01 + MO Center= -4.3D-04, -1.5D-15, -1.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.691683 1 O s 34 -2.231997 3 H s + 25 -2.196518 2 H s 13 -0.619366 1 O pz + 32 -0.489348 2 H pz 41 -0.476082 3 H pz + 26 -0.419516 2 H s 35 -0.419795 3 H s + 39 0.248991 3 H px 30 -0.244650 2 H px + + Vector 14 Occ=0.000000D+00 E= 2.671001D-01 + MO Center= 2.0D-02, -1.6D-16, -5.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.084894 2 H py 40 -1.054889 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.740570D-01 + MO Center= 4.5D-04, 1.9D-15, -1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.531067 1 O s 34 -2.285372 3 H s + 25 -2.244521 2 H s 13 -1.951817 1 O pz + 10 -0.640387 1 O pz 32 0.598409 2 H pz + 41 0.600886 3 H pz 30 0.431776 2 H px + 39 -0.424084 3 H px 35 -0.383066 3 H s + + Vector 16 Occ=0.000000D+00 E= 3.033228D-01 + MO Center= -1.8D-02, 1.3D-15, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.272122 1 O py 40 -1.164703 3 H py + 31 -1.125986 2 H py 9 0.532678 1 O py + 6 0.172461 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.315578D-01 + MO Center= -4.5D-03, 5.7D-16, -3.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.383012 1 O px 39 -1.686248 3 H px + 30 -1.670289 2 H px 41 1.300658 3 H pz + 32 -1.292563 2 H pz 26 -1.115973 2 H s + 35 1.115541 3 H s 8 0.323398 1 O px + 5 0.159563 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.770376D-01 + MO Center= 1.6D-01, 4.9D-17, -6.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.950600 1 O s 25 -2.912159 2 H s + 3 2.323206 1 O s 34 -2.315406 3 H s + 30 1.448532 2 H px 32 -1.212314 2 H pz + 39 -1.097264 3 H px 41 -1.065763 3 H pz + 26 -0.659959 2 H s 35 -0.517532 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.996171D-01 + MO Center= -1.5D-01, 1.8D-16, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -6.087644 3 H s 25 5.641749 2 H s + 39 -3.040729 3 H px 30 -2.865710 2 H px + 41 -1.375250 3 H pz 11 -1.341397 1 O px + 35 -1.283939 3 H s 32 1.222274 2 H pz + 26 1.199694 2 H s 8 -1.160985 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.921591D-01 + MO Center= 4.8D-03, -1.4D-17, -4.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 6.198636 2 H s 34 -6.106379 3 H s + 11 -2.264324 1 O px 30 -1.777780 2 H px + 39 -1.739971 3 H px 8 -0.987978 1 O px + 26 0.792519 2 H s 35 -0.781815 3 H s + 22 -0.617477 1 O d 1 32 0.610678 2 H pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10436913 + + moments of inertia (a.u.) + ------------------ + 2.308630826473 0.000000000000 0.024446075053 + 0.000000000000 6.542962456137 0.000000000000 + 0.024446075053 0.000000000000 4.234331629664 + + 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 0.002197 -0.001549 -0.001549 0.005296 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.712978 -0.378172 -0.378172 0.043365 + + 2 2 0 0 -3.413076 -3.807264 -3.807264 4.201452 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.007735 0.007648 0.007648 -0.023030 + 2 0 2 0 -5.853359 -2.926680 -2.926680 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.861709 -3.462701 -3.462701 2.063693 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** + 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 + ChemPhysChem 12 (2011), 3224-3235 (main reference) + 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 extension of response module to open shell + calculations please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + The update to the methodology is described in + J. Phys. Chem. A 118 (2014) 517-525 + + + + ----------------------------------------------- + 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 = 720 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + Grid integrated density: 10.000000159034 + Requested integration accuracy: 0.10E-13 + SCF residual: 5.978468617372192E-006 + + +Iterative solution of linear equations + No. of variables 360 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 48.4 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open./h2o_raman_2.aoresp_fiao_f1 +File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 6.79D+01 48.5 + 2 6 6.04D+01 48.7 + 3 9 8.63D+00 48.9 + 4 12 1.18D+00 49.1 + 5 15 7.41D-02 49.3 + 6 18 3.99D-03 49.5 + 7 21 1.95D-04 49.7 + 8 24 1.08D-05 49.9 + + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 10.9066 -0.0000 -0.0436 + 2 0.0000 10.0767 -0.0000 3 -0.0436 0.0000 10.2277 DFT Linear Response polarizability / au @@ -4959,520 +5782,69 @@ File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9065588 0.0000000 -0.0435534 - Y 0.0000000 10.0766978 0.0000000 - Z -0.0435533 0.0000000 10.2277033 + X 10.9065575 -0.0000000 -0.0435505 + Y 0.0000000 10.0766942 -0.0000000 + Z -0.0435504 0.0000000 10.2277073 ----------------------------------------------- - Eigenvalues = 10.9093417 10.0766978 10.2249205 - Isotropic = 10.4036533 - Anisotropic = 0.7693173 + Eigenvalues = 10.9093400 10.0766942 10.2249248 + Isotropic = 10.4036530 + Anisotropic = 0.6281442 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0397 0.0000 -0.0005 + 1 0.0397 -0.0000 -0.0005 2 0.0000 0.0961 0.0000 3 -0.0005 0.0000 0.0550 - - average: 10.4036533317520 + I 6.358313816205935E-002 - + + average: 10.4036530333984 + I 6.358331114217394E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4647 0.0000 - 2 0.7885 0.0000 0.0408 - 3 0.0000 -0.0336 0.0000 - + 1 0.0000 0.4647 -0.0000 + 2 0.7885 -0.0000 0.0408 + 3 -0.0000 -0.0336 0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0399 0.0000 + 1 -0.0000 -0.0399 -0.0000 2 -0.0853 0.0000 -0.0043 3 0.0000 0.0031 0.0000 - average: -8.768895779320397E-008 + I 1.139947748251047E-007 - + average: 2.104234875704065E-008 + I -2.312856426666210E-008 + Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_2.ramanpol_0003-2 - ramanpol_read: failed to open ./h2o_raman_2.ramanpol_0003-2 - NWChem Property Module - ---------------------- + Stepsize : 1.039806945835523E-002 + 3785.25 REAL 28.889264 + 3785.25 IMAGINARY 0.003398 + 3785.25 TOTAL 28.892662 - TDDFT h2o BP86/aug-cc-pVDZ - - - NWChem DFT Module - ----------------- - - - TDDFT h2o BP86/aug-cc-pVDZ - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O aug-cc-pVDZ 9 23 4s3p2d - H aug-cc-pVDZ 5 9 3s2p - - - 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: 41 - number of shells: 19 - 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 12.0 590 - 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-pVDZ - - Time after variat. SCF: 179.6 - Time prior to 1st pass: 179.6 - - Grid_pts file = ./h2o_raman_2.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90666 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 - Stack Space remaining (MW): 13.11 13106684 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4448937684 -8.55D+01 4.95D-04 3.41D-04 179.9 - d= 0,ls=0.0,diis 2 -76.4449287770 -3.50D-05 1.02D-04 2.22D-05 180.2 - d= 0,ls=0.0,diis 3 -76.4449307188 -1.94D-06 3.25D-05 4.43D-06 180.5 - d= 0,ls=0.0,diis 4 -76.4449312627 -5.44D-07 4.77D-06 6.57D-08 180.7 - d= 0,ls=0.0,diis 5 -76.4449312621 6.49D-10 2.51D-06 7.42D-08 181.0 - - - Total DFT energy = -76.444931262097 - One electron energy = -122.623149422577 - Coulomb energy = 46.446824676193 - Exchange-Corr. energy = -9.303258013266 - Nuclear repulsion energy = 9.034651497554 - - Numeric. integr. density = 10.000000127651 - - Total iterative time = 1.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.880501D+01 - MO Center= 3.6D-04, -1.0D-18, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.323663D-01 - MO Center= 3.1D-03, -2.5D-17, -8.2D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.448977 1 O s 3 0.359806 1 O s - 24 0.214678 2 H s 33 0.209181 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.828031D-01 - MO Center= -4.1D-03, -3.0D-17, -9.5D-02, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.516339 1 O px 24 0.361559 2 H s - 33 -0.360389 3 H s 8 0.150167 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.473401D-01 - MO Center= -6.6D-04, -1.4D-16, 1.8D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.548511 1 O pz 3 0.336124 1 O s - 10 0.289968 1 O pz 33 -0.211241 3 H s - 24 -0.210164 2 H s 2 0.170891 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.684448D-01 - MO Center= 5.0D-04, 2.0D-16, 7.6D-02, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.632589 1 O py 9 0.415939 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.189163D-02 - MO Center= -2.2D-02, 1.9D-16, -7.3D-01, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.535238 1 O s 35 -0.521820 3 H s - 26 -0.503426 2 H s 34 -0.349269 3 H s - 25 -0.341458 2 H s 3 0.308566 1 O s - 7 -0.177436 1 O pz 10 -0.163714 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.845946D-02 - MO Center= 3.0D-02, 5.1D-17, -7.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.393148 2 H s 35 -2.375869 3 H s - 11 -0.549645 1 O px 25 0.505181 2 H s - 34 -0.497161 3 H s 5 -0.189729 1 O px - 8 -0.185056 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.980839D-02 - MO Center= -6.9D-02, 2.5D-15, -8.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 3.284741 1 O s 13 -1.073536 1 O pz - 35 -0.971393 3 H s 25 -0.912891 2 H s - 26 -0.883240 2 H s 34 -0.884198 3 H s - 39 -0.335552 3 H px 30 0.326189 2 H px - 41 -0.268364 3 H pz 7 0.264573 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.177559D-01 - MO Center= -2.5D-03, -4.8D-15, 2.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.262108 1 O py 9 -0.270965 1 O py - 6 -0.259075 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.237220D-01 - MO Center= -1.8D-01, 2.7D-16, 7.1D-02, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.255012 1 O pz 35 -0.696508 3 H s - 25 0.672280 2 H s 34 0.639135 3 H s - 3 -0.325504 1 O s 39 -0.243029 3 H px - 41 -0.240519 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.273941D-01 - MO Center= 2.4D-01, -3.2D-16, -7.0D-01, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.176424 2 H s 35 -2.010264 3 H s - 11 -0.801991 1 O px 32 0.503635 2 H pz - 30 -0.444025 2 H px 41 -0.425891 3 H pz - 5 0.367193 1 O px 39 -0.362909 3 H px - 34 -0.228710 3 H s 24 -0.190343 2 H s - - Vector 12 Occ=0.000000D+00 E= 1.747951D-01 - MO Center= -9.9D-03, 2.6D-16, 5.5D-01, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.793219 1 O px 34 2.237562 3 H s - 25 -2.207561 2 H s 35 2.105782 3 H s - 26 -2.094767 2 H s 8 0.279192 1 O px - 39 0.239951 3 H px 30 0.229952 2 H px - 24 -0.172713 2 H s 33 0.173215 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.137917D-01 - MO Center= 4.3D-04, 1.3D-15, -1.3D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.691673 1 O s 25 -2.231986 2 H s - 34 -2.196510 3 H s 13 -0.619360 1 O pz - 41 -0.489350 3 H pz 32 -0.476084 2 H pz - 26 -0.419796 2 H s 35 -0.419521 3 H s - 30 -0.248993 2 H px 39 0.244651 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.671001D-01 - MO Center= -2.0D-02, 7.2D-16, -5.0D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 -1.084894 3 H py 31 1.054889 2 H py - - Vector 15 Occ=0.000000D+00 E= 2.740571D-01 - MO Center= -4.5D-04, 7.7D-16, -1.2D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.531081 1 O s 25 -2.285376 2 H s - 34 -2.244524 3 H s 13 -1.951820 1 O pz - 10 -0.640386 1 O pz 32 0.600885 2 H pz - 41 0.598408 3 H pz 39 -0.431774 3 H px - 30 0.424082 2 H px 26 -0.383068 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.033228D-01 - MO Center= 1.8D-02, -3.9D-16, -2.9D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.272122 1 O py 31 -1.164703 2 H py - 40 -1.125986 3 H py 9 0.532678 1 O py - 6 0.172461 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.315582D-01 - MO Center= 4.5D-03, -2.3D-16, -3.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.383010 1 O px 30 -1.686269 2 H px - 39 -1.670312 3 H px 32 -1.300650 2 H pz - 41 1.292553 3 H pz 26 -1.115548 2 H s - 35 1.115980 3 H s 8 0.323388 1 O px - 5 0.159560 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.770380D-01 - MO Center= -1.6D-01, 4.6D-16, -6.8D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.950611 1 O s 34 -2.912152 3 H s - 3 2.323204 1 O s 25 -2.315419 2 H s - 39 -1.448526 3 H px 41 -1.212313 3 H pz - 30 1.097272 2 H px 32 -1.065763 2 H pz - 35 -0.659962 3 H s 26 -0.517534 2 H s - - Vector 19 Occ=0.000000D+00 E= 4.996176D-01 - MO Center= 1.5D-01, -1.0D-16, -5.5D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 6.087625 2 H s 34 -5.641737 3 H s - 30 -3.040711 2 H px 39 -2.865696 3 H px - 32 1.375256 2 H pz 11 -1.341416 1 O px - 26 1.283959 2 H s 41 -1.222283 3 H pz - 35 -1.199716 3 H s 8 -1.160984 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.921593D-01 - MO Center= -4.8D-03, -4.6D-16, -4.5D-02, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -6.198659 3 H s 25 6.106402 2 H s - 11 -2.264339 1 O px 39 -1.777788 3 H px - 30 -1.739979 2 H px 8 -0.987983 1 O px - 35 -0.792534 3 H s 26 0.781830 2 H s - 22 -0.617476 1 O d 1 41 -0.610685 3 H pz - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.10436913 - - moments of inertia (a.u.) - ------------------ - 2.308630829676 0.000000000000 -0.024446075230 - 0.000000000000 6.542962465161 0.000000000000 - -0.024446075230 0.000000000000 4.234331635485 - - 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 -0.002197 0.001549 0.001549 -0.005296 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.712978 -0.378172 -0.378172 0.043365 - - 2 2 0 0 -3.413076 -3.807264 -3.807264 4.201452 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.007735 -0.007648 -0.007648 0.023030 - 2 0 2 0 -5.853359 -2.926680 -2.926680 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.861708 -3.462701 -3.462701 2.063693 - - 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 extension of response module to open shell - calculations please acknowledge: - F. Aquino, Northwestern University, Schatz Rsrch Group - The update to the methodology is described in - J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - ----------------------------------------------- - 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. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) - 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 = 720 - num. vecs = 3 - tolerance = 1.0D-04 - max. iter = 50 - - SCF residual: 5.971526624628962E-006 - - -Iterative solution of linear equations - No. of variables 360 - No. of equations 3 - Maximum subspace 33 - Convergence 1.0D-04 - Start time 236.7 - - - iter nsub residual time - ---- ------ -------- --------- - dft_CPHF2_read: failed to open./h2o_raman_2.aoresp_fiao_f1 -File ./h2o_raman_2.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.79D+01 239.6 - 2 6 6.04D+01 244.1 - 3 9 8.63D+00 248.6 - 4 12 1.18D+00 253.0 - 5 15 7.41D-02 257.4 - 6 18 3.99D-03 261.9 - 7 21 1.95D-04 266.4 - 8 24 1.08D-05 270.9 - Electric Dipole Response Matrix (nonzero elements): - - 1 2 3 - 1 10.9066 0.0000 0.0436 - 2 0.0000 10.0767 0.0000 - 3 0.0436 0.0000 10.2277 - - DFT Linear Response polarizability / au - Frequency = 0.0885590 / au - Wavelength = 514.4971488 / nm - X Y Z - ----------------------------------------------- - X 10.9065583 0.0000000 0.0435501 - Y 0.0000000 10.0766981 0.0000000 - Z 0.0435501 0.0000000 10.2277031 - ----------------------------------------------- - Eigenvalues = 10.9093407 10.0766981 10.2249207 - Isotropic = 10.4036531 - Anisotropic = 0.7693161 - ----------------------------------------------- - - Imaginary part: - - 1 2 3 - 1 0.0397 0.0000 0.0005 - 2 0.0000 0.0961 0.0000 - 3 0.0005 0.0000 0.0550 - - average: 10.4036531470875 + I 6.358324531061721E-002 - - Magnetic Dipole Response Matrix (nonzero elements): - Optical rotation tensor Beta - - 1 2 3 - 1 0.0000 0.4647 0.0000 - 2 0.7885 0.0000 -0.0408 - 3 0.0000 0.0336 0.0000 - - Imaginary part: - - 1 2 3 - 1 0.0000 -0.0399 0.0000 - 2 -0.0853 0.0000 0.0043 - 3 0.0000 -0.0031 0.0000 - average: 1.360308398455448E-008 + I -6.010044566526386E-009 - - Exiting AOResponse driver routine - Stepsize : 1.039806945830305E-002 - - 3786.71 REAL 28.888834 - 3786.71 IMAGINARY 0.003398 - 3786.71 TOTAL 28.892232 - - Writing mini:./h2o_raman_2.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_2.raman_0007-0009_nblock + + + Writing modecounter= 3 Showing rminfo: (start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,resonance , 20.00000000) -rminfo( 1)=( 1584.29167612, 1.67725208, 0.00027283, 1.67752491) -rminfo( 2)=( 3674.58823579, 114.86691350, 0.01376470, 114.88067820) -rminfo( 3)=( 3786.70822610, 28.88883433, 0.00339794, 28.89223227) +rminfo( 1)=( 1582.09902181, 1.67727423, 0.00027196, 1.67754618) +rminfo( 2)=( 3674.09306525, 114.87283438, 0.01376682, 114.88660120) +rminfo( 3)=( 3785.25104061, 28.88926438, 0.00339800, 28.89266238) Raman scattering data written to ./h2o_raman_2.resonance - Task times cpu: 201.5s wall: 260.8s - - + Task times cpu: 12.6s wall: 23.7s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5483,12 +5855,12 @@ rminfo( 3)=( 3786.70822610, 28.88883433, 0.00339794, 28.89223227) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8469 8474 1.47e+06 9.05e+05 3.75e+05 5474 0 7617 -number of processes/call 1.08e+00 1.10e+00 1.59e+00 2.76e+00 0.00e+00 -bytes total: 1.05e+09 5.19e+07 4.73e+08 4.79e+06 0.00e+00 6.09e+04 -bytes remote: 3.97e+08 1.51e+07 2.52e+08 -9.00e+06 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 765344 bytes - +calls: 8457 8462 1.67e+05 2.75e+05 3.32e+04 4826 0 1772 +number of processes/call 2.78e+00 1.25e+00 5.58e+00 0.00e+00 0.00e+00 +bytes total: 1.46e+08 1.60e+07 5.40e+07 4.80e+01 0.00e+00 1.42e+04 +bytes remote: 1.05e+08 7.72e+06 4.54e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 160152 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5497,18 +5869,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 24 54 + maximum number of blocks 24 55 current total bytes 0 0 - maximum total bytes 1197480 79810728 - maximum total K-bytes 1198 79811 - maximum total M-bytes 2 80 - - + maximum total bytes 312640 79810760 + maximum total K-bytes 313 79811 + maximum total M-bytes 1 80 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -5516,24 +5888,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, 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. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 208.5s wall: 271.1s + Total times cpu: 17.1s wall: 50.8s diff --git a/QA/tests/h2o_raman_2/h2o_raman_2.resonance b/QA/tests/h2o_raman_2/h2o_raman_2.resonance index 0df88e3bbf..3312ec6ae1 100644 --- a/QA/tests/h2o_raman_2/h2o_raman_2.resonance +++ b/QA/tests/h2o_raman_2/h2o_raman_2.resonance @@ -11,1007 +11,1007 @@ ------------------------------------------------------------ # freq [ 1/cm] S-tot [a.u.]S-real [a.u.] S-imag [a.u.] ------------------------------------------------------------ - 1 1584.29 1.6775 1.6773 0.0003 - 2 3674.59 114.8807 114.8669 0.0138 - 3 3786.71 28.8922 28.8888 0.0034 + 1 1582.10 1.6775 1.6773 0.0003 + 2 3674.09 114.8866 114.8728 0.0138 + 3 3785.25 28.8927 28.8893 0.0034 ------------------------------------------------------------ - 1526.62 0.5931E-04 0.5930E-04 0.9605E-08 - 1528.94 0.6415E-04 0.6414E-04 0.1039E-07 - 1531.27 0.6963E-04 0.6961E-04 0.1128E-07 - 1533.59 0.7583E-04 0.7582E-04 0.1229E-07 - 1535.92 0.8290E-04 0.8289E-04 0.1344E-07 - 1538.24 0.9100E-04 0.9099E-04 0.1476E-07 - 1540.56 0.1003E-03 0.1003E-03 0.1628E-07 - 1542.89 0.1112E-03 0.1112E-03 0.1804E-07 - 1545.21 0.1239E-03 0.1238E-03 0.2010E-07 - 1547.54 0.1388E-03 0.1388E-03 0.2253E-07 - 1549.86 0.1566E-03 0.1565E-03 0.2542E-07 - 1552.19 0.1778E-03 0.1778E-03 0.2888E-07 - 1554.51 0.2036E-03 0.2036E-03 0.3308E-07 - 1556.84 0.2352E-03 0.2352E-03 0.3821E-07 - 1559.16 0.2744E-03 0.2743E-03 0.4458E-07 - 1561.49 0.3235E-03 0.3234E-03 0.5257E-07 - 1563.81 0.3860E-03 0.3859E-03 0.6273E-07 - 1566.14 0.4665E-03 0.4664E-03 0.7582E-07 - 1568.46 0.5714E-03 0.5713E-03 0.9289E-07 - 1570.79 0.7091E-03 0.7090E-03 0.1153E-06 - 1573.11 0.8897E-03 0.8896E-03 0.1447E-06 - 1575.44 0.1122E-02 0.1122E-02 0.1824E-06 - 1577.76 0.1403E-02 0.1403E-02 0.2281E-06 - 1580.09 0.1700E-02 0.1700E-02 0.2765E-06 - 1582.41 0.1932E-02 0.1932E-02 0.3142E-06 - 1584.73 0.1997E-02 0.1996E-02 0.3247E-06 - 1587.06 0.1858E-02 0.1858E-02 0.3022E-06 - 1589.38 0.1589E-02 0.1589E-02 0.2584E-06 - 1591.71 0.1291E-02 0.1291E-02 0.2099E-06 - 1594.03 0.1027E-02 0.1027E-02 0.1670E-06 - 1596.36 0.8152E-03 0.8151E-03 0.1325E-06 - 1598.68 0.6521E-03 0.6520E-03 0.1060E-06 - 1601.01 0.5280E-03 0.5279E-03 0.8584E-07 - 1603.33 0.4333E-03 0.4333E-03 0.7043E-07 - 1605.66 0.3604E-03 0.3603E-03 0.5856E-07 - 1607.98 0.3034E-03 0.3034E-03 0.4931E-07 - 1610.31 0.2585E-03 0.2584E-03 0.4199E-07 - 1612.63 0.2224E-03 0.2224E-03 0.3613E-07 - 1614.96 0.1932E-03 0.1932E-03 0.3138E-07 - 1617.28 0.1693E-03 0.1693E-03 0.2749E-07 - 1619.61 0.1495E-03 0.1495E-03 0.2427E-07 - 1621.93 0.1329E-03 0.1329E-03 0.2157E-07 - 1624.26 0.1189E-03 0.1188E-03 0.1929E-07 - 1626.58 0.1069E-03 0.1069E-03 0.1735E-07 - 1628.91 0.9670E-04 0.9669E-04 0.1568E-07 - 1631.23 0.8787E-04 0.8785E-04 0.1425E-07 - 1633.55 0.8018E-04 0.8017E-04 0.1300E-07 - 1635.88 0.7347E-04 0.7345E-04 0.1190E-07 - 1638.20 0.6756E-04 0.6755E-04 0.1094E-07 - 1640.53 0.6234E-04 0.6233E-04 0.1009E-07 - 1642.85 0.5771E-04 0.5770E-04 0.9341E-08 - 1645.18 0.5358E-04 0.5357E-04 0.8669E-08 - 1647.50 0.4988E-04 0.4988E-04 0.8067E-08 - 1649.83 0.4656E-04 0.4655E-04 0.7527E-08 - 1652.15 0.4356E-04 0.4356E-04 0.7039E-08 - 1654.48 0.4085E-04 0.4085E-04 0.6598E-08 - 1656.80 0.3839E-04 0.3839E-04 0.6198E-08 - 1659.13 0.3615E-04 0.3615E-04 0.5833E-08 - 1661.45 0.3411E-04 0.3410E-04 0.5501E-08 - 1663.78 0.3223E-04 0.3223E-04 0.5196E-08 - 1666.10 0.3052E-04 0.3051E-04 0.4917E-08 - 1668.43 0.2894E-04 0.2893E-04 0.4660E-08 - 1670.75 0.2748E-04 0.2748E-04 0.4423E-08 - 1673.08 0.2614E-04 0.2613E-04 0.4204E-08 - 1675.40 0.2489E-04 0.2489E-04 0.4001E-08 - 1677.72 0.2374E-04 0.2373E-04 0.3814E-08 - 1680.05 0.2267E-04 0.2266E-04 0.3639E-08 - 1682.37 0.2167E-04 0.2167E-04 0.3477E-08 - 1684.70 0.2074E-04 0.2074E-04 0.3325E-08 - 1687.02 0.1987E-04 0.1987E-04 0.3184E-08 - 1689.35 0.1906E-04 0.1906E-04 0.3052E-08 - 1691.67 0.1830E-04 0.1830E-04 0.2928E-08 - 1694.00 0.1759E-04 0.1758E-04 0.2812E-08 - 1696.32 0.1692E-04 0.1692E-04 0.2704E-08 - 1698.65 0.1629E-04 0.1629E-04 0.2601E-08 - 1700.97 0.1570E-04 0.1569E-04 0.2505E-08 - 1703.30 0.1514E-04 0.1514E-04 0.2414E-08 - 1705.62 0.1461E-04 0.1461E-04 0.2328E-08 - 1707.95 0.1412E-04 0.1411E-04 0.2247E-08 - 1710.27 0.1365E-04 0.1365E-04 0.2171E-08 - 1712.60 0.1320E-04 0.1320E-04 0.2099E-08 - 1714.92 0.1278E-04 0.1278E-04 0.2030E-08 - 1717.25 0.1238E-04 0.1238E-04 0.1965E-08 - 1719.57 0.1201E-04 0.1200E-04 0.1903E-08 - 1721.89 0.1165E-04 0.1164E-04 0.1845E-08 - 1724.22 0.1130E-04 0.1130E-04 0.1789E-08 - 1726.54 0.1098E-04 0.1098E-04 0.1736E-08 - 1728.87 0.1067E-04 0.1067E-04 0.1686E-08 - 1731.19 0.1037E-04 0.1037E-04 0.1638E-08 - 1733.52 0.1009E-04 0.1009E-04 0.1592E-08 - 1735.84 0.9825E-05 0.9824E-05 0.1548E-08 - 1738.17 0.9569E-05 0.9568E-05 0.1506E-08 - 1740.49 0.9324E-05 0.9323E-05 0.1466E-08 - 1742.82 0.9090E-05 0.9089E-05 0.1428E-08 - 1745.14 0.8867E-05 0.8865E-05 0.1392E-08 - 1747.47 0.8652E-05 0.8651E-05 0.1357E-08 - 1749.79 0.8447E-05 0.8446E-05 0.1323E-08 - 1752.12 0.8251E-05 0.8249E-05 0.1291E-08 - 1754.44 0.8062E-05 0.8061E-05 0.1260E-08 - 1756.77 0.7881E-05 0.7880E-05 0.1231E-08 - 1759.09 0.7708E-05 0.7706E-05 0.1202E-08 - 1761.42 0.7541E-05 0.7540E-05 0.1175E-08 - 1763.74 0.7381E-05 0.7380E-05 0.1149E-08 - 1766.06 0.7227E-05 0.7226E-05 0.1124E-08 - 1768.39 0.7079E-05 0.7078E-05 0.1100E-08 - 1770.71 0.6936E-05 0.6935E-05 0.1076E-08 - 1773.04 0.6799E-05 0.6798E-05 0.1054E-08 - 1775.36 0.6667E-05 0.6666E-05 0.1032E-08 - 1777.69 0.6540E-05 0.6539E-05 0.1011E-08 - 1780.01 0.6417E-05 0.6416E-05 0.9914E-09 - 1782.34 0.6299E-05 0.6298E-05 0.9720E-09 - 1784.66 0.6185E-05 0.6184E-05 0.9533E-09 - 1786.99 0.6075E-05 0.6074E-05 0.9353E-09 - 1789.31 0.5968E-05 0.5967E-05 0.9179E-09 - 1791.64 0.5866E-05 0.5865E-05 0.9011E-09 - 1793.96 0.5767E-05 0.5766E-05 0.8848E-09 - 1796.29 0.5671E-05 0.5670E-05 0.8691E-09 - 1798.61 0.5578E-05 0.5577E-05 0.8539E-09 - 1800.94 0.5489E-05 0.5488E-05 0.8392E-09 - 1803.26 0.5402E-05 0.5401E-05 0.8250E-09 - 1805.59 0.5318E-05 0.5318E-05 0.8113E-09 - 1807.91 0.5237E-05 0.5237E-05 0.7980E-09 - 1810.23 0.5159E-05 0.5158E-05 0.7851E-09 - 1812.56 0.5083E-05 0.5082E-05 0.7726E-09 - 1814.88 0.5009E-05 0.5009E-05 0.7605E-09 - 1817.21 0.4938E-05 0.4937E-05 0.7487E-09 - 1819.53 0.4869E-05 0.4868E-05 0.7374E-09 - 1821.86 0.4802E-05 0.4801E-05 0.7263E-09 - 1824.18 0.4737E-05 0.4736E-05 0.7156E-09 - 1826.51 0.4674E-05 0.4673E-05 0.7052E-09 - 1828.83 0.4613E-05 0.4612E-05 0.6952E-09 - 1831.16 0.4554E-05 0.4553E-05 0.6854E-09 - 1833.48 0.4496E-05 0.4495E-05 0.6759E-09 - 1835.81 0.4440E-05 0.4440E-05 0.6667E-09 - 1838.13 0.4386E-05 0.4385E-05 0.6577E-09 - 1840.46 0.4333E-05 0.4333E-05 0.6490E-09 - 1842.78 0.4282E-05 0.4281E-05 0.6405E-09 - 1845.11 0.4232E-05 0.4232E-05 0.6323E-09 - 1847.43 0.4184E-05 0.4184E-05 0.6243E-09 - 1849.76 0.4137E-05 0.4137E-05 0.6166E-09 - 1852.08 0.4092E-05 0.4091E-05 0.6090E-09 - 1854.40 0.4047E-05 0.4047E-05 0.6016E-09 - 1856.73 0.4004E-05 0.4003E-05 0.5945E-09 - 1859.05 0.3962E-05 0.3962E-05 0.5875E-09 - 1861.38 0.3921E-05 0.3921E-05 0.5807E-09 - 1863.70 0.3882E-05 0.3881E-05 0.5741E-09 - 1866.03 0.3843E-05 0.3842E-05 0.5677E-09 - 1868.35 0.3805E-05 0.3805E-05 0.5614E-09 - 1870.68 0.3769E-05 0.3768E-05 0.5553E-09 - 1873.00 0.3733E-05 0.3733E-05 0.5494E-09 - 1875.33 0.3699E-05 0.3698E-05 0.5436E-09 - 1877.65 0.3665E-05 0.3664E-05 0.5380E-09 - 1879.98 0.3632E-05 0.3631E-05 0.5325E-09 - 1882.30 0.3600E-05 0.3599E-05 0.5271E-09 - 1884.63 0.3569E-05 0.3568E-05 0.5219E-09 - 1886.95 0.3538E-05 0.3538E-05 0.5168E-09 - 1889.28 0.3509E-05 0.3508E-05 0.5119E-09 - 1891.60 0.3480E-05 0.3480E-05 0.5070E-09 - 1893.93 0.3452E-05 0.3451E-05 0.5023E-09 - 1896.25 0.3425E-05 0.3424E-05 0.4977E-09 - 1898.58 0.3398E-05 0.3397E-05 0.4932E-09 - 1900.90 0.3372E-05 0.3371E-05 0.4888E-09 - 1903.22 0.3347E-05 0.3346E-05 0.4846E-09 - 1905.55 0.3322E-05 0.3321E-05 0.4804E-09 - 1907.87 0.3298E-05 0.3297E-05 0.4763E-09 - 1910.20 0.3274E-05 0.3274E-05 0.4723E-09 - 1912.52 0.3251E-05 0.3251E-05 0.4685E-09 - 1914.85 0.3229E-05 0.3229E-05 0.4647E-09 - 1917.17 0.3207E-05 0.3207E-05 0.4610E-09 - 1919.50 0.3186E-05 0.3186E-05 0.4574E-09 - 1921.82 0.3166E-05 0.3165E-05 0.4538E-09 - 1924.15 0.3145E-05 0.3145E-05 0.4504E-09 - 1926.47 0.3126E-05 0.3125E-05 0.4470E-09 - 1928.80 0.3106E-05 0.3106E-05 0.4438E-09 - 1931.12 0.3088E-05 0.3087E-05 0.4406E-09 - 1933.45 0.3070E-05 0.3069E-05 0.4374E-09 - 1935.77 0.3052E-05 0.3051E-05 0.4344E-09 - 1938.10 0.3034E-05 0.3034E-05 0.4314E-09 - 1940.42 0.3017E-05 0.3017E-05 0.4285E-09 - 1942.75 0.3001E-05 0.3000E-05 0.4256E-09 - 1945.07 0.2985E-05 0.2984E-05 0.4228E-09 - 1947.39 0.2969E-05 0.2969E-05 0.4201E-09 - 1949.72 0.2954E-05 0.2953E-05 0.4174E-09 - 1952.04 0.2939E-05 0.2938E-05 0.4148E-09 - 1954.37 0.2924E-05 0.2924E-05 0.4123E-09 - 1956.69 0.2910E-05 0.2910E-05 0.4098E-09 - 1959.02 0.2896E-05 0.2896E-05 0.4074E-09 - 1961.34 0.2883E-05 0.2882E-05 0.4050E-09 - 1963.67 0.2869E-05 0.2869E-05 0.4027E-09 - 1965.99 0.2857E-05 0.2856E-05 0.4004E-09 - 1968.32 0.2844E-05 0.2844E-05 0.3982E-09 - 1970.64 0.2832E-05 0.2831E-05 0.3961E-09 - 1972.97 0.2820E-05 0.2819E-05 0.3939E-09 - 1975.29 0.2808E-05 0.2808E-05 0.3919E-09 - 1977.62 0.2797E-05 0.2797E-05 0.3899E-09 - 1979.94 0.2786E-05 0.2785E-05 0.3879E-09 - 1982.27 0.2775E-05 0.2775E-05 0.3860E-09 - 1984.59 0.2765E-05 0.2764E-05 0.3841E-09 - 1986.92 0.2754E-05 0.2754E-05 0.3822E-09 - 1989.24 0.2744E-05 0.2744E-05 0.3804E-09 - 1991.56 0.2735E-05 0.2734E-05 0.3787E-09 - 1993.89 0.2725E-05 0.2725E-05 0.3770E-09 - 1996.21 0.2716E-05 0.2716E-05 0.3753E-09 - 1998.54 0.2707E-05 0.2707E-05 0.3737E-09 - 2000.86 0.2698E-05 0.2698E-05 0.3721E-09 - 2003.19 0.2690E-05 0.2690E-05 0.3705E-09 - 2005.51 0.2682E-05 0.2681E-05 0.3690E-09 - 2007.84 0.2674E-05 0.2673E-05 0.3675E-09 - 2010.16 0.2666E-05 0.2666E-05 0.3660E-09 - 2012.49 0.2658E-05 0.2658E-05 0.3646E-09 - 2014.81 0.2651E-05 0.2651E-05 0.3632E-09 - 2017.14 0.2644E-05 0.2643E-05 0.3618E-09 - 2019.46 0.2637E-05 0.2636E-05 0.3605E-09 - 2021.79 0.2630E-05 0.2630E-05 0.3592E-09 - 2024.11 0.2623E-05 0.2623E-05 0.3580E-09 - 2026.44 0.2617E-05 0.2617E-05 0.3567E-09 - 2028.76 0.2611E-05 0.2610E-05 0.3555E-09 - 2031.09 0.2605E-05 0.2604E-05 0.3544E-09 - 2033.41 0.2599E-05 0.2599E-05 0.3532E-09 - 2035.73 0.2593E-05 0.2593E-05 0.3521E-09 - 2038.06 0.2588E-05 0.2587E-05 0.3510E-09 - 2040.38 0.2582E-05 0.2582E-05 0.3500E-09 - 2042.71 0.2577E-05 0.2577E-05 0.3489E-09 - 2045.03 0.2572E-05 0.2572E-05 0.3479E-09 - 2047.36 0.2568E-05 0.2567E-05 0.3469E-09 - 2049.68 0.2563E-05 0.2563E-05 0.3460E-09 - 2052.01 0.2558E-05 0.2558E-05 0.3450E-09 - 2054.33 0.2554E-05 0.2554E-05 0.3441E-09 - 2056.66 0.2550E-05 0.2550E-05 0.3433E-09 - 2058.98 0.2546E-05 0.2545E-05 0.3424E-09 - 2061.31 0.2542E-05 0.2542E-05 0.3416E-09 - 2063.63 0.2538E-05 0.2538E-05 0.3407E-09 - 2065.96 0.2535E-05 0.2534E-05 0.3399E-09 - 2068.28 0.2531E-05 0.2531E-05 0.3392E-09 - 2070.61 0.2528E-05 0.2527E-05 0.3384E-09 - 2072.93 0.2525E-05 0.2524E-05 0.3377E-09 - 2075.26 0.2522E-05 0.2521E-05 0.3370E-09 - 2077.58 0.2519E-05 0.2518E-05 0.3363E-09 - 2079.90 0.2516E-05 0.2516E-05 0.3356E-09 - 2082.23 0.2513E-05 0.2513E-05 0.3350E-09 - 2084.55 0.2511E-05 0.2510E-05 0.3344E-09 - 2086.88 0.2508E-05 0.2508E-05 0.3338E-09 - 2089.20 0.2506E-05 0.2506E-05 0.3332E-09 - 2091.53 0.2504E-05 0.2503E-05 0.3326E-09 - 2093.85 0.2502E-05 0.2501E-05 0.3321E-09 - 2096.18 0.2500E-05 0.2500E-05 0.3315E-09 - 2098.50 0.2498E-05 0.2498E-05 0.3310E-09 - 2100.83 0.2496E-05 0.2496E-05 0.3305E-09 - 2103.15 0.2495E-05 0.2494E-05 0.3300E-09 - 2105.48 0.2493E-05 0.2493E-05 0.3296E-09 - 2107.80 0.2492E-05 0.2492E-05 0.3291E-09 - 2110.13 0.2491E-05 0.2490E-05 0.3287E-09 - 2112.45 0.2490E-05 0.2489E-05 0.3283E-09 - 2114.78 0.2488E-05 0.2488E-05 0.3279E-09 - 2117.10 0.2488E-05 0.2487E-05 0.3275E-09 - 2119.43 0.2487E-05 0.2486E-05 0.3272E-09 - 2121.75 0.2486E-05 0.2486E-05 0.3268E-09 - 2124.07 0.2485E-05 0.2485E-05 0.3265E-09 - 2126.40 0.2485E-05 0.2485E-05 0.3262E-09 - 2128.72 0.2484E-05 0.2484E-05 0.3259E-09 - 2131.05 0.2484E-05 0.2484E-05 0.3256E-09 - 2133.37 0.2484E-05 0.2484E-05 0.3253E-09 - 2135.70 0.2484E-05 0.2483E-05 0.3251E-09 - 2138.02 0.2484E-05 0.2483E-05 0.3248E-09 - 2140.35 0.2484E-05 0.2483E-05 0.3246E-09 - 2142.67 0.2484E-05 0.2484E-05 0.3244E-09 - 2145.00 0.2484E-05 0.2484E-05 0.3242E-09 - 2147.32 0.2484E-05 0.2484E-05 0.3240E-09 - 2149.65 0.2485E-05 0.2485E-05 0.3238E-09 - 2151.97 0.2485E-05 0.2485E-05 0.3237E-09 - 2154.30 0.2486E-05 0.2486E-05 0.3235E-09 - 2156.62 0.2487E-05 0.2486E-05 0.3234E-09 - 2158.95 0.2487E-05 0.2487E-05 0.3232E-09 - 2161.27 0.2488E-05 0.2488E-05 0.3231E-09 - 2163.60 0.2489E-05 0.2489E-05 0.3230E-09 - 2165.92 0.2490E-05 0.2490E-05 0.3230E-09 - 2168.25 0.2491E-05 0.2491E-05 0.3229E-09 - 2170.57 0.2492E-05 0.2492E-05 0.3228E-09 - 2172.89 0.2494E-05 0.2493E-05 0.3228E-09 - 2175.22 0.2495E-05 0.2495E-05 0.3227E-09 - 2177.54 0.2497E-05 0.2496E-05 0.3227E-09 - 2179.87 0.2498E-05 0.2498E-05 0.3227E-09 - 2182.19 0.2500E-05 0.2499E-05 0.3227E-09 - 2184.52 0.2501E-05 0.2501E-05 0.3227E-09 - 2186.84 0.2503E-05 0.2503E-05 0.3228E-09 - 2189.17 0.2505E-05 0.2505E-05 0.3228E-09 - 2191.49 0.2507E-05 0.2506E-05 0.3228E-09 - 2193.82 0.2509E-05 0.2508E-05 0.3229E-09 - 2196.14 0.2511E-05 0.2510E-05 0.3230E-09 - 2198.47 0.2513E-05 0.2513E-05 0.3230E-09 - 2200.79 0.2515E-05 0.2515E-05 0.3231E-09 - 2203.12 0.2517E-05 0.2517E-05 0.3232E-09 - 2205.44 0.2520E-05 0.2519E-05 0.3233E-09 - 2207.77 0.2522E-05 0.2522E-05 0.3235E-09 - 2210.09 0.2525E-05 0.2524E-05 0.3236E-09 - 2212.42 0.2527E-05 0.2527E-05 0.3237E-09 - 2214.74 0.2530E-05 0.2529E-05 0.3239E-09 - 2217.06 0.2533E-05 0.2532E-05 0.3241E-09 - 2219.39 0.2535E-05 0.2535E-05 0.3242E-09 - 2221.71 0.2538E-05 0.2538E-05 0.3244E-09 - 2224.04 0.2541E-05 0.2541E-05 0.3246E-09 - 2226.36 0.2544E-05 0.2544E-05 0.3248E-09 - 2228.69 0.2547E-05 0.2547E-05 0.3250E-09 - 2231.01 0.2550E-05 0.2550E-05 0.3253E-09 - 2233.34 0.2553E-05 0.2553E-05 0.3255E-09 - 2235.66 0.2557E-05 0.2556E-05 0.3257E-09 - 2237.99 0.2560E-05 0.2560E-05 0.3260E-09 - 2240.31 0.2563E-05 0.2563E-05 0.3262E-09 - 2242.64 0.2567E-05 0.2567E-05 0.3265E-09 - 2244.96 0.2570E-05 0.2570E-05 0.3268E-09 - 2247.29 0.2574E-05 0.2574E-05 0.3271E-09 - 2249.61 0.2578E-05 0.2577E-05 0.3274E-09 - 2251.94 0.2581E-05 0.2581E-05 0.3277E-09 - 2254.26 0.2585E-05 0.2585E-05 0.3280E-09 - 2256.59 0.2589E-05 0.2589E-05 0.3283E-09 - 2258.91 0.2593E-05 0.2593E-05 0.3287E-09 - 2261.23 0.2597E-05 0.2597E-05 0.3290E-09 - 2263.56 0.2601E-05 0.2601E-05 0.3294E-09 - 2265.88 0.2605E-05 0.2605E-05 0.3298E-09 - 2268.21 0.2609E-05 0.2609E-05 0.3301E-09 - 2270.53 0.2614E-05 0.2613E-05 0.3305E-09 - 2272.86 0.2618E-05 0.2618E-05 0.3309E-09 - 2275.18 0.2622E-05 0.2622E-05 0.3313E-09 - 2277.51 0.2627E-05 0.2626E-05 0.3317E-09 - 2279.83 0.2631E-05 0.2631E-05 0.3321E-09 - 2282.16 0.2636E-05 0.2635E-05 0.3326E-09 - 2284.48 0.2640E-05 0.2640E-05 0.3330E-09 - 2286.81 0.2645E-05 0.2645E-05 0.3334E-09 - 2289.13 0.2650E-05 0.2649E-05 0.3339E-09 - 2291.46 0.2655E-05 0.2654E-05 0.3344E-09 - 2293.78 0.2660E-05 0.2659E-05 0.3348E-09 - 2296.11 0.2664E-05 0.2664E-05 0.3353E-09 - 2298.43 0.2670E-05 0.2669E-05 0.3358E-09 - 2300.76 0.2675E-05 0.2674E-05 0.3363E-09 - 2303.08 0.2680E-05 0.2679E-05 0.3368E-09 - 2305.40 0.2685E-05 0.2685E-05 0.3373E-09 - 2307.73 0.2690E-05 0.2690E-05 0.3378E-09 - 2310.05 0.2696E-05 0.2695E-05 0.3384E-09 - 2312.38 0.2701E-05 0.2701E-05 0.3389E-09 - 2314.70 0.2706E-05 0.2706E-05 0.3394E-09 - 2317.03 0.2712E-05 0.2712E-05 0.3400E-09 - 2319.35 0.2717E-05 0.2717E-05 0.3406E-09 - 2321.68 0.2723E-05 0.2723E-05 0.3411E-09 - 2324.00 0.2729E-05 0.2728E-05 0.3417E-09 - 2326.33 0.2735E-05 0.2734E-05 0.3423E-09 - 2328.65 0.2740E-05 0.2740E-05 0.3429E-09 - 2330.98 0.2746E-05 0.2746E-05 0.3435E-09 - 2333.30 0.2752E-05 0.2752E-05 0.3441E-09 - 2335.63 0.2758E-05 0.2758E-05 0.3448E-09 - 2337.95 0.2764E-05 0.2764E-05 0.3454E-09 - 2340.28 0.2770E-05 0.2770E-05 0.3460E-09 - 2342.60 0.2777E-05 0.2776E-05 0.3467E-09 - 2344.93 0.2783E-05 0.2783E-05 0.3473E-09 - 2347.25 0.2789E-05 0.2789E-05 0.3480E-09 - 2349.57 0.2796E-05 0.2795E-05 0.3487E-09 - 2351.90 0.2802E-05 0.2802E-05 0.3494E-09 - 2354.22 0.2809E-05 0.2808E-05 0.3501E-09 - 2356.55 0.2815E-05 0.2815E-05 0.3508E-09 - 2358.87 0.2822E-05 0.2822E-05 0.3515E-09 - 2361.20 0.2829E-05 0.2828E-05 0.3522E-09 - 2363.52 0.2835E-05 0.2835E-05 0.3529E-09 - 2365.85 0.2842E-05 0.2842E-05 0.3536E-09 - 2368.17 0.2849E-05 0.2849E-05 0.3544E-09 - 2370.50 0.2856E-05 0.2856E-05 0.3551E-09 - 2372.82 0.2863E-05 0.2863E-05 0.3559E-09 - 2375.15 0.2870E-05 0.2870E-05 0.3566E-09 - 2377.47 0.2877E-05 0.2877E-05 0.3574E-09 - 2379.80 0.2885E-05 0.2884E-05 0.3582E-09 - 2382.12 0.2892E-05 0.2891E-05 0.3590E-09 - 2384.45 0.2899E-05 0.2899E-05 0.3598E-09 - 2386.77 0.2907E-05 0.2906E-05 0.3606E-09 - 2389.10 0.2914E-05 0.2914E-05 0.3614E-09 - 2391.42 0.2922E-05 0.2921E-05 0.3622E-09 - 2393.74 0.2929E-05 0.2929E-05 0.3631E-09 - 2396.07 0.2937E-05 0.2937E-05 0.3639E-09 - 2398.39 0.2945E-05 0.2944E-05 0.3648E-09 - 2400.72 0.2952E-05 0.2952E-05 0.3656E-09 - 2403.04 0.2960E-05 0.2960E-05 0.3665E-09 - 2405.37 0.2968E-05 0.2968E-05 0.3674E-09 - 2407.69 0.2976E-05 0.2976E-05 0.3683E-09 - 2410.02 0.2984E-05 0.2984E-05 0.3691E-09 - 2412.34 0.2993E-05 0.2992E-05 0.3700E-09 - 2414.67 0.3001E-05 0.3000E-05 0.3710E-09 - 2416.99 0.3009E-05 0.3009E-05 0.3719E-09 - 2419.32 0.3017E-05 0.3017E-05 0.3728E-09 - 2421.64 0.3026E-05 0.3025E-05 0.3737E-09 - 2423.97 0.3034E-05 0.3034E-05 0.3747E-09 - 2426.29 0.3043E-05 0.3042E-05 0.3756E-09 - 2428.62 0.3051E-05 0.3051E-05 0.3766E-09 - 2430.94 0.3060E-05 0.3060E-05 0.3776E-09 - 2433.27 0.3069E-05 0.3068E-05 0.3786E-09 - 2435.59 0.3078E-05 0.3077E-05 0.3795E-09 - 2437.92 0.3087E-05 0.3086E-05 0.3805E-09 - 2440.24 0.3096E-05 0.3095E-05 0.3816E-09 - 2442.56 0.3105E-05 0.3104E-05 0.3826E-09 - 2444.89 0.3114E-05 0.3113E-05 0.3836E-09 - 2447.21 0.3123E-05 0.3122E-05 0.3846E-09 - 2449.54 0.3132E-05 0.3132E-05 0.3857E-09 - 2451.86 0.3141E-05 0.3141E-05 0.3867E-09 - 2454.19 0.3151E-05 0.3150E-05 0.3878E-09 - 2456.51 0.3160E-05 0.3160E-05 0.3889E-09 - 2458.84 0.3170E-05 0.3169E-05 0.3899E-09 - 2461.16 0.3179E-05 0.3179E-05 0.3910E-09 - 2463.49 0.3189E-05 0.3189E-05 0.3921E-09 - 2465.81 0.3199E-05 0.3199E-05 0.3932E-09 - 2468.14 0.3209E-05 0.3208E-05 0.3943E-09 - 2470.46 0.3219E-05 0.3218E-05 0.3955E-09 - 2472.79 0.3229E-05 0.3228E-05 0.3966E-09 - 2475.11 0.3239E-05 0.3238E-05 0.3978E-09 - 2477.44 0.3249E-05 0.3248E-05 0.3989E-09 - 2479.76 0.3259E-05 0.3259E-05 0.4001E-09 - 2482.09 0.3269E-05 0.3269E-05 0.4012E-09 - 2484.41 0.3280E-05 0.3279E-05 0.4024E-09 - 2486.73 0.3290E-05 0.3290E-05 0.4036E-09 - 2489.06 0.3301E-05 0.3300E-05 0.4048E-09 - 2491.38 0.3311E-05 0.3311E-05 0.4060E-09 - 2493.71 0.3322E-05 0.3322E-05 0.4073E-09 - 2496.03 0.3333E-05 0.3332E-05 0.4085E-09 - 2498.36 0.3344E-05 0.3343E-05 0.4097E-09 - 2500.68 0.3354E-05 0.3354E-05 0.4110E-09 - 2503.01 0.3365E-05 0.3365E-05 0.4122E-09 - 2505.33 0.3377E-05 0.3376E-05 0.4135E-09 - 2507.66 0.3388E-05 0.3387E-05 0.4148E-09 - 2509.98 0.3399E-05 0.3399E-05 0.4161E-09 - 2512.31 0.3410E-05 0.3410E-05 0.4174E-09 - 2514.63 0.3422E-05 0.3421E-05 0.4187E-09 - 2516.96 0.3433E-05 0.3433E-05 0.4200E-09 - 2519.28 0.3445E-05 0.3444E-05 0.4214E-09 - 2521.61 0.3456E-05 0.3456E-05 0.4227E-09 - 2523.93 0.3468E-05 0.3468E-05 0.4241E-09 - 2526.26 0.3480E-05 0.3480E-05 0.4254E-09 - 2528.58 0.3492E-05 0.3491E-05 0.4268E-09 - 2530.90 0.3504E-05 0.3503E-05 0.4282E-09 - 2533.23 0.3516E-05 0.3516E-05 0.4296E-09 - 2535.55 0.3528E-05 0.3528E-05 0.4310E-09 - 2537.88 0.3540E-05 0.3540E-05 0.4324E-09 - 2540.20 0.3553E-05 0.3552E-05 0.4338E-09 - 2542.53 0.3565E-05 0.3565E-05 0.4353E-09 - 2544.85 0.3578E-05 0.3577E-05 0.4367E-09 - 2547.18 0.3590E-05 0.3590E-05 0.4382E-09 - 2549.50 0.3603E-05 0.3603E-05 0.4397E-09 - 2551.83 0.3616E-05 0.3615E-05 0.4412E-09 - 2554.15 0.3629E-05 0.3628E-05 0.4427E-09 - 2556.48 0.3642E-05 0.3641E-05 0.4442E-09 - 2558.80 0.3655E-05 0.3654E-05 0.4457E-09 - 2561.13 0.3668E-05 0.3668E-05 0.4472E-09 - 2563.45 0.3681E-05 0.3681E-05 0.4488E-09 - 2565.78 0.3695E-05 0.3694E-05 0.4503E-09 - 2568.10 0.3708E-05 0.3708E-05 0.4519E-09 - 2570.43 0.3722E-05 0.3721E-05 0.4535E-09 - 2572.75 0.3735E-05 0.3735E-05 0.4550E-09 - 2575.07 0.3749E-05 0.3749E-05 0.4567E-09 - 2577.40 0.3763E-05 0.3763E-05 0.4583E-09 - 2579.72 0.3777E-05 0.3776E-05 0.4599E-09 - 2582.05 0.3791E-05 0.3791E-05 0.4615E-09 - 2584.37 0.3805E-05 0.3805E-05 0.4632E-09 - 2586.70 0.3819E-05 0.3819E-05 0.4648E-09 - 2589.02 0.3834E-05 0.3833E-05 0.4665E-09 - 2591.35 0.3848E-05 0.3848E-05 0.4682E-09 - 2593.67 0.3863E-05 0.3862E-05 0.4699E-09 - 2596.00 0.3878E-05 0.3877E-05 0.4716E-09 - 2598.32 0.3892E-05 0.3892E-05 0.4734E-09 - 2600.65 0.3907E-05 0.3907E-05 0.4751E-09 - 2602.97 0.3922E-05 0.3922E-05 0.4769E-09 - 2605.30 0.3937E-05 0.3937E-05 0.4786E-09 - 2607.62 0.3952E-05 0.3952E-05 0.4804E-09 - 2609.95 0.3968E-05 0.3967E-05 0.4822E-09 - 2612.27 0.3983E-05 0.3983E-05 0.4840E-09 - 2614.60 0.3999E-05 0.3998E-05 0.4858E-09 - 2616.92 0.4014E-05 0.4014E-05 0.4877E-09 - 2619.24 0.4030E-05 0.4030E-05 0.4895E-09 - 2621.57 0.4046E-05 0.4046E-05 0.4914E-09 - 2623.89 0.4062E-05 0.4062E-05 0.4932E-09 - 2626.22 0.4078E-05 0.4078E-05 0.4951E-09 - 2628.54 0.4094E-05 0.4094E-05 0.4970E-09 - 2630.87 0.4111E-05 0.4110E-05 0.4990E-09 - 2633.19 0.4127E-05 0.4127E-05 0.5009E-09 - 2635.52 0.4144E-05 0.4143E-05 0.5028E-09 - 2637.84 0.4161E-05 0.4160E-05 0.5048E-09 - 2640.17 0.4177E-05 0.4177E-05 0.5068E-09 - 2642.49 0.4194E-05 0.4194E-05 0.5088E-09 - 2644.82 0.4211E-05 0.4211E-05 0.5108E-09 - 2647.14 0.4229E-05 0.4228E-05 0.5128E-09 - 2649.47 0.4246E-05 0.4245E-05 0.5148E-09 - 2651.79 0.4263E-05 0.4263E-05 0.5169E-09 - 2654.12 0.4281E-05 0.4281E-05 0.5190E-09 - 2656.44 0.4299E-05 0.4298E-05 0.5210E-09 - 2658.77 0.4317E-05 0.4316E-05 0.5231E-09 - 2661.09 0.4335E-05 0.4334E-05 0.5253E-09 - 2663.41 0.4353E-05 0.4352E-05 0.5274E-09 - 2665.74 0.4371E-05 0.4370E-05 0.5295E-09 - 2668.06 0.4389E-05 0.4389E-05 0.5317E-09 - 2670.39 0.4408E-05 0.4407E-05 0.5339E-09 - 2672.71 0.4426E-05 0.4426E-05 0.5361E-09 - 2675.04 0.4445E-05 0.4445E-05 0.5383E-09 - 2677.36 0.4464E-05 0.4464E-05 0.5405E-09 - 2679.69 0.4483E-05 0.4483E-05 0.5428E-09 - 2682.01 0.4502E-05 0.4502E-05 0.5450E-09 - 2684.34 0.4522E-05 0.4521E-05 0.5473E-09 - 2686.66 0.4541E-05 0.4541E-05 0.5496E-09 - 2688.99 0.4561E-05 0.4560E-05 0.5519E-09 - 2691.31 0.4581E-05 0.4580E-05 0.5543E-09 - 2693.64 0.4601E-05 0.4600E-05 0.5566E-09 - 2695.96 0.4621E-05 0.4620E-05 0.5590E-09 - 2698.29 0.4641E-05 0.4640E-05 0.5614E-09 - 2700.61 0.4661E-05 0.4661E-05 0.5638E-09 - 2702.94 0.4682E-05 0.4681E-05 0.5662E-09 - 2705.26 0.4703E-05 0.4702E-05 0.5687E-09 - 2707.58 0.4723E-05 0.4723E-05 0.5711E-09 - 2709.91 0.4744E-05 0.4744E-05 0.5736E-09 - 2712.23 0.4766E-05 0.4765E-05 0.5761E-09 - 2714.56 0.4787E-05 0.4786E-05 0.5786E-09 - 2716.88 0.4808E-05 0.4808E-05 0.5812E-09 - 2719.21 0.4830E-05 0.4829E-05 0.5837E-09 - 2721.53 0.4852E-05 0.4851E-05 0.5863E-09 - 2723.86 0.4874E-05 0.4873E-05 0.5889E-09 - 2726.18 0.4896E-05 0.4895E-05 0.5915E-09 - 2728.51 0.4918E-05 0.4918E-05 0.5942E-09 - 2730.83 0.4941E-05 0.4940E-05 0.5968E-09 - 2733.16 0.4963E-05 0.4963E-05 0.5995E-09 - 2735.48 0.4986E-05 0.4986E-05 0.6022E-09 - 2737.81 0.5009E-05 0.5009E-05 0.6049E-09 - 2740.13 0.5032E-05 0.5032E-05 0.6077E-09 - 2742.46 0.5056E-05 0.5055E-05 0.6104E-09 - 2744.78 0.5079E-05 0.5079E-05 0.6132E-09 - 2747.11 0.5103E-05 0.5102E-05 0.6160E-09 - 2749.43 0.5127E-05 0.5126E-05 0.6189E-09 - 2751.76 0.5151E-05 0.5151E-05 0.6217E-09 - 2754.08 0.5175E-05 0.5175E-05 0.6246E-09 - 2756.40 0.5200E-05 0.5199E-05 0.6275E-09 - 2758.73 0.5225E-05 0.5224E-05 0.6304E-09 - 2761.05 0.5249E-05 0.5249E-05 0.6334E-09 - 2763.38 0.5274E-05 0.5274E-05 0.6363E-09 - 2765.70 0.5300E-05 0.5299E-05 0.6393E-09 - 2768.03 0.5325E-05 0.5325E-05 0.6423E-09 - 2770.35 0.5351E-05 0.5350E-05 0.6454E-09 - 2772.68 0.5377E-05 0.5376E-05 0.6485E-09 - 2775.00 0.5403E-05 0.5402E-05 0.6515E-09 - 2777.33 0.5429E-05 0.5428E-05 0.6547E-09 - 2779.65 0.5456E-05 0.5455E-05 0.6578E-09 - 2781.98 0.5482E-05 0.5482E-05 0.6610E-09 - 2784.30 0.5509E-05 0.5508E-05 0.6642E-09 - 2786.63 0.5536E-05 0.5536E-05 0.6674E-09 - 2788.95 0.5564E-05 0.5563E-05 0.6706E-09 - 2791.28 0.5591E-05 0.5590E-05 0.6739E-09 - 2793.60 0.5619E-05 0.5618E-05 0.6772E-09 - 2795.93 0.5647E-05 0.5646E-05 0.6805E-09 - 2798.25 0.5675E-05 0.5674E-05 0.6839E-09 - 2800.57 0.5704E-05 0.5703E-05 0.6872E-09 - 2802.90 0.5732E-05 0.5732E-05 0.6906E-09 - 2805.22 0.5761E-05 0.5760E-05 0.6941E-09 - 2807.55 0.5790E-05 0.5790E-05 0.6975E-09 - 2809.87 0.5820E-05 0.5819E-05 0.7010E-09 - 2812.20 0.5849E-05 0.5849E-05 0.7046E-09 - 2814.52 0.5879E-05 0.5879E-05 0.7081E-09 - 2816.85 0.5909E-05 0.5909E-05 0.7117E-09 - 2819.17 0.5940E-05 0.5939E-05 0.7153E-09 - 2821.50 0.5970E-05 0.5970E-05 0.7189E-09 - 2823.82 0.6001E-05 0.6001E-05 0.7226E-09 - 2826.15 0.6032E-05 0.6032E-05 0.7263E-09 - 2828.47 0.6064E-05 0.6063E-05 0.7300E-09 - 2830.80 0.6095E-05 0.6095E-05 0.7338E-09 - 2833.12 0.6127E-05 0.6127E-05 0.7376E-09 - 2835.45 0.6160E-05 0.6159E-05 0.7414E-09 - 2837.77 0.6192E-05 0.6191E-05 0.7453E-09 - 2840.10 0.6225E-05 0.6224E-05 0.7492E-09 - 2842.42 0.6258E-05 0.6257E-05 0.7531E-09 - 2844.74 0.6291E-05 0.6290E-05 0.7571E-09 - 2847.07 0.6325E-05 0.6324E-05 0.7610E-09 - 2849.39 0.6359E-05 0.6358E-05 0.7651E-09 - 2851.72 0.6393E-05 0.6392E-05 0.7691E-09 - 2854.04 0.6427E-05 0.6426E-05 0.7732E-09 - 2856.37 0.6462E-05 0.6461E-05 0.7774E-09 - 2858.69 0.6497E-05 0.6496E-05 0.7815E-09 - 2861.02 0.6532E-05 0.6531E-05 0.7857E-09 - 2863.34 0.6568E-05 0.6567E-05 0.7900E-09 - 2865.67 0.6604E-05 0.6603E-05 0.7943E-09 - 2867.99 0.6640E-05 0.6639E-05 0.7986E-09 - 2870.32 0.6677E-05 0.6676E-05 0.8029E-09 - 2872.64 0.6714E-05 0.6713E-05 0.8073E-09 - 2874.97 0.6751E-05 0.6750E-05 0.8117E-09 - 2877.29 0.6788E-05 0.6788E-05 0.8162E-09 - 2879.62 0.6826E-05 0.6825E-05 0.8207E-09 - 2881.94 0.6864E-05 0.6864E-05 0.8253E-09 - 2884.27 0.6903E-05 0.6902E-05 0.8299E-09 - 2886.59 0.6942E-05 0.6941E-05 0.8345E-09 - 2888.91 0.6981E-05 0.6980E-05 0.8392E-09 - 2891.24 0.7021E-05 0.7020E-05 0.8439E-09 - 2893.56 0.7061E-05 0.7060E-05 0.8486E-09 - 2895.89 0.7101E-05 0.7100E-05 0.8534E-09 - 2898.21 0.7142E-05 0.7141E-05 0.8583E-09 - 2900.54 0.7183E-05 0.7182E-05 0.8632E-09 - 2902.86 0.7224E-05 0.7223E-05 0.8681E-09 - 2905.19 0.7266E-05 0.7265E-05 0.8731E-09 - 2907.51 0.7308E-05 0.7307E-05 0.8781E-09 - 2909.84 0.7351E-05 0.7350E-05 0.8832E-09 - 2912.16 0.7393E-05 0.7393E-05 0.8883E-09 - 2914.49 0.7437E-05 0.7436E-05 0.8934E-09 - 2916.81 0.7480E-05 0.7480E-05 0.8986E-09 - 2919.14 0.7525E-05 0.7524E-05 0.9039E-09 - 2921.46 0.7569E-05 0.7568E-05 0.9092E-09 - 2923.79 0.7614E-05 0.7613E-05 0.9145E-09 - 2926.11 0.7659E-05 0.7659E-05 0.9200E-09 - 2928.44 0.7705E-05 0.7704E-05 0.9254E-09 - 2930.76 0.7751E-05 0.7750E-05 0.9309E-09 - 2933.08 0.7798E-05 0.7797E-05 0.9365E-09 - 2935.41 0.7845E-05 0.7844E-05 0.9421E-09 - 2937.73 0.7893E-05 0.7892E-05 0.9477E-09 - 2940.06 0.7941E-05 0.7940E-05 0.9535E-09 - 2942.38 0.7989E-05 0.7988E-05 0.9592E-09 - 2944.71 0.8038E-05 0.8037E-05 0.9651E-09 - 2947.03 0.8087E-05 0.8086E-05 0.9709E-09 - 2949.36 0.8137E-05 0.8136E-05 0.9769E-09 - 2951.68 0.8187E-05 0.8186E-05 0.9829E-09 - 2954.01 0.8238E-05 0.8237E-05 0.9889E-09 - 2956.33 0.8290E-05 0.8289E-05 0.9951E-09 - 2958.66 0.8341E-05 0.8340E-05 0.1001E-08 - 2960.98 0.8394E-05 0.8393E-05 0.1007E-08 - 2963.31 0.8446E-05 0.8445E-05 0.1014E-08 - 2965.63 0.8500E-05 0.8499E-05 0.1020E-08 - 2967.96 0.8553E-05 0.8552E-05 0.1027E-08 - 2970.28 0.8608E-05 0.8607E-05 0.1033E-08 - 2972.61 0.8663E-05 0.8662E-05 0.1040E-08 - 2974.93 0.8718E-05 0.8717E-05 0.1046E-08 - 2977.25 0.8774E-05 0.8773E-05 0.1053E-08 - 2979.58 0.8831E-05 0.8830E-05 0.1060E-08 - 2981.90 0.8888E-05 0.8887E-05 0.1066E-08 - 2984.23 0.8945E-05 0.8944E-05 0.1073E-08 - 2986.55 0.9004E-05 0.9003E-05 0.1080E-08 - 2988.88 0.9063E-05 0.9061E-05 0.1087E-08 - 2991.20 0.9122E-05 0.9121E-05 0.1094E-08 - 2993.53 0.9182E-05 0.9181E-05 0.1101E-08 - 2995.85 0.9243E-05 0.9242E-05 0.1109E-08 - 2998.18 0.9304E-05 0.9303E-05 0.1116E-08 - 3000.50 0.9366E-05 0.9365E-05 0.1123E-08 - 3002.83 0.9428E-05 0.9427E-05 0.1131E-08 - 3005.15 0.9492E-05 0.9490E-05 0.1138E-08 - 3007.48 0.9555E-05 0.9554E-05 0.1146E-08 - 3009.80 0.9620E-05 0.9619E-05 0.1154E-08 - 3012.13 0.9685E-05 0.9684E-05 0.1162E-08 - 3014.45 0.9751E-05 0.9750E-05 0.1169E-08 - 3016.78 0.9818E-05 0.9816E-05 0.1177E-08 - 3019.10 0.9885E-05 0.9884E-05 0.1185E-08 - 3021.43 0.9953E-05 0.9952E-05 0.1193E-08 - 3023.75 0.1002E-04 0.1002E-04 0.1202E-08 - 3026.07 0.1009E-04 0.1009E-04 0.1210E-08 - 3028.40 0.1016E-04 0.1016E-04 0.1218E-08 - 3030.72 0.1023E-04 0.1023E-04 0.1227E-08 - 3033.05 0.1030E-04 0.1030E-04 0.1235E-08 - 3035.37 0.1038E-04 0.1037E-04 0.1244E-08 - 3037.70 0.1045E-04 0.1045E-04 0.1253E-08 - 3040.02 0.1052E-04 0.1052E-04 0.1262E-08 - 3042.35 0.1060E-04 0.1060E-04 0.1270E-08 - 3044.67 0.1067E-04 0.1067E-04 0.1279E-08 - 3047.00 0.1075E-04 0.1075E-04 0.1289E-08 - 3049.32 0.1083E-04 0.1083E-04 0.1298E-08 - 3051.65 0.1091E-04 0.1090E-04 0.1307E-08 - 3053.97 0.1098E-04 0.1098E-04 0.1317E-08 - 3056.30 0.1106E-04 0.1106E-04 0.1326E-08 - 3058.62 0.1115E-04 0.1114E-04 0.1336E-08 - 3060.95 0.1123E-04 0.1123E-04 0.1346E-08 - 3063.27 0.1131E-04 0.1131E-04 0.1355E-08 - 3065.60 0.1139E-04 0.1139E-04 0.1365E-08 - 3067.92 0.1148E-04 0.1148E-04 0.1375E-08 - 3070.24 0.1156E-04 0.1156E-04 0.1386E-08 - 3072.57 0.1165E-04 0.1165E-04 0.1396E-08 - 3074.89 0.1174E-04 0.1174E-04 0.1406E-08 - 3077.22 0.1183E-04 0.1182E-04 0.1417E-08 - 3079.54 0.1192E-04 0.1191E-04 0.1428E-08 - 3081.87 0.1201E-04 0.1200E-04 0.1439E-08 - 3084.19 0.1210E-04 0.1210E-04 0.1449E-08 - 3086.52 0.1219E-04 0.1219E-04 0.1461E-08 - 3088.84 0.1228E-04 0.1228E-04 0.1472E-08 - 3091.17 0.1238E-04 0.1238E-04 0.1483E-08 - 3093.49 0.1247E-04 0.1247E-04 0.1494E-08 - 3095.82 0.1257E-04 0.1257E-04 0.1506E-08 - 3098.14 0.1267E-04 0.1267E-04 0.1518E-08 - 3100.47 0.1277E-04 0.1277E-04 0.1530E-08 - 3102.79 0.1287E-04 0.1287E-04 0.1542E-08 - 3105.12 0.1297E-04 0.1297E-04 0.1554E-08 - 3107.44 0.1307E-04 0.1307E-04 0.1566E-08 - 3109.77 0.1318E-04 0.1318E-04 0.1579E-08 - 3112.09 0.1328E-04 0.1328E-04 0.1591E-08 - 3114.41 0.1339E-04 0.1339E-04 0.1604E-08 - 3116.74 0.1350E-04 0.1350E-04 0.1617E-08 - 3119.06 0.1361E-04 0.1361E-04 0.1630E-08 - 3121.39 0.1372E-04 0.1372E-04 0.1643E-08 - 3123.71 0.1383E-04 0.1383E-04 0.1657E-08 - 3126.04 0.1395E-04 0.1394E-04 0.1670E-08 - 3128.36 0.1406E-04 0.1406E-04 0.1684E-08 - 3130.69 0.1418E-04 0.1418E-04 0.1698E-08 - 3133.01 0.1430E-04 0.1429E-04 0.1712E-08 - 3135.34 0.1442E-04 0.1441E-04 0.1726E-08 - 3137.66 0.1454E-04 0.1453E-04 0.1741E-08 - 3139.99 0.1466E-04 0.1466E-04 0.1755E-08 - 3142.31 0.1478E-04 0.1478E-04 0.1770E-08 - 3144.64 0.1491E-04 0.1491E-04 0.1785E-08 - 3146.96 0.1504E-04 0.1503E-04 0.1801E-08 - 3149.29 0.1517E-04 0.1516E-04 0.1816E-08 - 3151.61 0.1530E-04 0.1529E-04 0.1832E-08 - 3153.94 0.1543E-04 0.1543E-04 0.1847E-08 - 3156.26 0.1556E-04 0.1556E-04 0.1863E-08 - 3158.58 0.1570E-04 0.1570E-04 0.1880E-08 - 3160.91 0.1584E-04 0.1584E-04 0.1896E-08 - 3163.23 0.1598E-04 0.1598E-04 0.1913E-08 - 3165.56 0.1612E-04 0.1612E-04 0.1930E-08 - 3167.88 0.1626E-04 0.1626E-04 0.1947E-08 - 3170.21 0.1641E-04 0.1641E-04 0.1964E-08 - 3172.53 0.1656E-04 0.1655E-04 0.1982E-08 - 3174.86 0.1670E-04 0.1670E-04 0.2000E-08 - 3177.18 0.1686E-04 0.1685E-04 0.2018E-08 - 3179.51 0.1701E-04 0.1701E-04 0.2036E-08 - 3181.83 0.1717E-04 0.1716E-04 0.2055E-08 - 3184.16 0.1732E-04 0.1732E-04 0.2074E-08 - 3186.48 0.1748E-04 0.1748E-04 0.2093E-08 - 3188.81 0.1765E-04 0.1764E-04 0.2112E-08 - 3191.13 0.1781E-04 0.1781E-04 0.2132E-08 - 3193.46 0.1798E-04 0.1798E-04 0.2152E-08 - 3195.78 0.1815E-04 0.1815E-04 0.2172E-08 - 3198.11 0.1832E-04 0.1832E-04 0.2193E-08 - 3200.43 0.1849E-04 0.1849E-04 0.2214E-08 - 3202.75 0.1867E-04 0.1867E-04 0.2235E-08 - 3205.08 0.1885E-04 0.1885E-04 0.2256E-08 - 3207.40 0.1903E-04 0.1903E-04 0.2278E-08 - 3209.73 0.1922E-04 0.1921E-04 0.2300E-08 - 3212.05 0.1940E-04 0.1940E-04 0.2323E-08 - 3214.38 0.1960E-04 0.1959E-04 0.2345E-08 - 3216.70 0.1979E-04 0.1979E-04 0.2368E-08 - 3219.03 0.1998E-04 0.1998E-04 0.2392E-08 - 3221.35 0.2018E-04 0.2018E-04 0.2416E-08 - 3223.68 0.2039E-04 0.2038E-04 0.2440E-08 - 3226.00 0.2059E-04 0.2059E-04 0.2464E-08 - 3228.33 0.2080E-04 0.2080E-04 0.2489E-08 - 3230.65 0.2101E-04 0.2101E-04 0.2515E-08 - 3232.98 0.2123E-04 0.2122E-04 0.2540E-08 - 3235.30 0.2144E-04 0.2144E-04 0.2566E-08 - 3237.63 0.2167E-04 0.2166E-04 0.2593E-08 - 3239.95 0.2189E-04 0.2189E-04 0.2620E-08 - 3242.28 0.2212E-04 0.2212E-04 0.2647E-08 - 3244.60 0.2235E-04 0.2235E-04 0.2675E-08 - 3246.92 0.2259E-04 0.2258E-04 0.2703E-08 - 3249.25 0.2283E-04 0.2282E-04 0.2732E-08 - 3251.57 0.2307E-04 0.2307E-04 0.2761E-08 - 3253.90 0.2332E-04 0.2332E-04 0.2790E-08 - 3256.22 0.2357E-04 0.2357E-04 0.2820E-08 - 3258.55 0.2383E-04 0.2382E-04 0.2851E-08 - 3260.87 0.2409E-04 0.2408E-04 0.2882E-08 - 3263.20 0.2435E-04 0.2435E-04 0.2914E-08 - 3265.52 0.2462E-04 0.2462E-04 0.2946E-08 - 3267.85 0.2489E-04 0.2489E-04 0.2979E-08 - 3270.17 0.2517E-04 0.2517E-04 0.3012E-08 - 3272.50 0.2545E-04 0.2545E-04 0.3046E-08 - 3274.82 0.2574E-04 0.2574E-04 0.3080E-08 - 3277.15 0.2603E-04 0.2603E-04 0.3115E-08 - 3279.47 0.2633E-04 0.2633E-04 0.3150E-08 - 3281.80 0.2663E-04 0.2663E-04 0.3187E-08 - 3284.12 0.2694E-04 0.2694E-04 0.3223E-08 - 3286.45 0.2725E-04 0.2725E-04 0.3261E-08 - 3288.77 0.2757E-04 0.2757E-04 0.3299E-08 - 3291.10 0.2790E-04 0.2789E-04 0.3338E-08 - 3293.42 0.2823E-04 0.2822E-04 0.3377E-08 - 3295.74 0.2856E-04 0.2856E-04 0.3418E-08 - 3298.07 0.2891E-04 0.2890E-04 0.3459E-08 - 3300.39 0.2926E-04 0.2925E-04 0.3500E-08 - 3302.72 0.2961E-04 0.2961E-04 0.3543E-08 - 3305.04 0.2997E-04 0.2997E-04 0.3586E-08 - 3307.37 0.3034E-04 0.3034E-04 0.3630E-08 - 3309.69 0.3072E-04 0.3071E-04 0.3675E-08 - 3312.02 0.3110E-04 0.3110E-04 0.3721E-08 - 3314.34 0.3149E-04 0.3148E-04 0.3767E-08 - 3316.67 0.3189E-04 0.3188E-04 0.3815E-08 - 3318.99 0.3229E-04 0.3229E-04 0.3863E-08 - 3321.32 0.3270E-04 0.3270E-04 0.3913E-08 - 3323.64 0.3312E-04 0.3312E-04 0.3963E-08 - 3325.97 0.3355E-04 0.3355E-04 0.4014E-08 - 3328.29 0.3399E-04 0.3399E-04 0.4066E-08 - 3330.62 0.3444E-04 0.3443E-04 0.4120E-08 - 3332.94 0.3489E-04 0.3489E-04 0.4174E-08 - 3335.27 0.3536E-04 0.3535E-04 0.4230E-08 - 3337.59 0.3583E-04 0.3582E-04 0.4286E-08 - 3339.91 0.3631E-04 0.3631E-04 0.4344E-08 - 3342.24 0.3681E-04 0.3680E-04 0.4403E-08 - 3344.56 0.3731E-04 0.3730E-04 0.4463E-08 - 3346.89 0.3782E-04 0.3782E-04 0.4525E-08 - 3349.21 0.3835E-04 0.3834E-04 0.4588E-08 - 3351.54 0.3888E-04 0.3888E-04 0.4652E-08 - 3353.86 0.3943E-04 0.3943E-04 0.4717E-08 - 3356.19 0.3999E-04 0.3998E-04 0.4784E-08 - 3358.51 0.4056E-04 0.4055E-04 0.4852E-08 - 3360.84 0.4114E-04 0.4114E-04 0.4922E-08 - 3363.16 0.4174E-04 0.4173E-04 0.4993E-08 - 3365.49 0.4235E-04 0.4234E-04 0.5066E-08 - 3367.81 0.4297E-04 0.4297E-04 0.5141E-08 - 3370.14 0.4361E-04 0.4360E-04 0.5217E-08 - 3372.46 0.4426E-04 0.4425E-04 0.5295E-08 - 3374.79 0.4493E-04 0.4492E-04 0.5375E-08 - 3377.11 0.4561E-04 0.4560E-04 0.5456E-08 - 3379.44 0.4630E-04 0.4630E-04 0.5539E-08 - 3381.76 0.4702E-04 0.4701E-04 0.5625E-08 - 3384.08 0.4775E-04 0.4774E-04 0.5712E-08 - 3386.41 0.4850E-04 0.4849E-04 0.5802E-08 - 3388.73 0.4926E-04 0.4926E-04 0.5893E-08 - 3391.06 0.5005E-04 0.5004E-04 0.5987E-08 - 3393.38 0.5085E-04 0.5084E-04 0.6083E-08 - 3395.71 0.5167E-04 0.5166E-04 0.6181E-08 - 3398.03 0.5251E-04 0.5251E-04 0.6282E-08 - 3400.36 0.5338E-04 0.5337E-04 0.6386E-08 - 3402.68 0.5426E-04 0.5426E-04 0.6492E-08 - 3405.01 0.5517E-04 0.5516E-04 0.6600E-08 - 3407.33 0.5610E-04 0.5610E-04 0.6712E-08 - 3409.66 0.5706E-04 0.5705E-04 0.6826E-08 - 3411.98 0.5804E-04 0.5803E-04 0.6943E-08 - 3414.31 0.5904E-04 0.5904E-04 0.7064E-08 - 3416.63 0.6008E-04 0.6007E-04 0.7187E-08 - 3418.96 0.6114E-04 0.6113E-04 0.7314E-08 - 3421.28 0.6223E-04 0.6222E-04 0.7444E-08 - 3423.61 0.6334E-04 0.6334E-04 0.7578E-08 - 3425.93 0.6449E-04 0.6449E-04 0.7716E-08 - 3428.25 0.6567E-04 0.6567E-04 0.7857E-08 - 3430.58 0.6689E-04 0.6688E-04 0.8002E-08 - 3432.90 0.6814E-04 0.6813E-04 0.8152E-08 - 3435.23 0.6942E-04 0.6941E-04 0.8305E-08 - 3437.55 0.7074E-04 0.7073E-04 0.8463E-08 - 3439.88 0.7210E-04 0.7209E-04 0.8626E-08 - 3442.20 0.7350E-04 0.7349E-04 0.8793E-08 - 3444.53 0.7494E-04 0.7493E-04 0.8966E-08 - 3446.85 0.7643E-04 0.7642E-04 0.9144E-08 - 3449.18 0.7796E-04 0.7795E-04 0.9327E-08 - 3451.50 0.7953E-04 0.7952E-04 0.9515E-08 - 3453.83 0.8116E-04 0.8115E-04 0.9710E-08 - 3456.15 0.8283E-04 0.8282E-04 0.9910E-08 - 3458.48 0.8456E-04 0.8455E-04 0.1012E-07 - 3460.80 0.8635E-04 0.8634E-04 0.1033E-07 - 3463.13 0.8819E-04 0.8818E-04 0.1055E-07 - 3465.45 0.9009E-04 0.9008E-04 0.1078E-07 - 3467.78 0.9206E-04 0.9205E-04 0.1101E-07 - 3470.10 0.9409E-04 0.9408E-04 0.1126E-07 - 3472.42 0.9619E-04 0.9618E-04 0.1151E-07 - 3474.75 0.9836E-04 0.9835E-04 0.1177E-07 - 3477.07 0.1006E-03 0.1006E-03 0.1204E-07 - 3479.40 0.1029E-03 0.1029E-03 0.1232E-07 - 3481.72 0.1053E-03 0.1053E-03 0.1260E-07 - 3484.05 0.1078E-03 0.1078E-03 0.1290E-07 - 3486.37 0.1104E-03 0.1104E-03 0.1321E-07 - 3488.70 0.1131E-03 0.1131E-03 0.1353E-07 - 3491.02 0.1159E-03 0.1159E-03 0.1387E-07 - 3493.35 0.1188E-03 0.1188E-03 0.1421E-07 - 3495.67 0.1218E-03 0.1217E-03 0.1457E-07 - 3498.00 0.1249E-03 0.1249E-03 0.1494E-07 - 3500.32 0.1281E-03 0.1281E-03 0.1533E-07 - 3502.65 0.1315E-03 0.1315E-03 0.1573E-07 - 3504.97 0.1350E-03 0.1350E-03 0.1615E-07 - 3507.30 0.1386E-03 0.1386E-03 0.1659E-07 - 3509.62 0.1424E-03 0.1424E-03 0.1704E-07 - 3511.95 0.1464E-03 0.1463E-03 0.1751E-07 - 3514.27 0.1505E-03 0.1505E-03 0.1801E-07 - 3516.59 0.1548E-03 0.1548E-03 0.1852E-07 - 3518.92 0.1593E-03 0.1593E-03 0.1906E-07 - 3521.24 0.1640E-03 0.1639E-03 0.1962E-07 - 3523.57 0.1689E-03 0.1689E-03 0.2021E-07 - 3525.89 0.1740E-03 0.1740E-03 0.2082E-07 - 3528.22 0.1794E-03 0.1794E-03 0.2147E-07 - 3530.54 0.1850E-03 0.1850E-03 0.2214E-07 - 3532.87 0.1909E-03 0.1909E-03 0.2285E-07 - 3535.19 0.1971E-03 0.1971E-03 0.2359E-07 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