diff --git a/QA/tests/h2o_raman_4/h2o_raman_4.out b/QA/tests/h2o_raman_4/h2o_raman_4.out index f7275eab75..a998290931 100644 --- a/QA/tests/h2o_raman_4/h2o_raman_4.out +++ b/QA/tests/h2o_raman_4/h2o_raman_4.out @@ -1,5 +1,6 @@ - argument 1 = h2o_raman_4.nw - + argument 1 = ./h2o_raman_4.nw +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -48,26 +49,26 @@ 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 +84,29 @@ task dft raman Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Fri Aug 29 15:22:17 2014 + hostname = g0 + program = /dtemp/niri/exec/nwchem66-09222015 + date = Tue Sep 22 17:04:54 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_4.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_4.nw prefix = h2o_raman_4. data base = ./h2o_raman_4.db status = startup - nproc = 4 - time left = -1s + nproc = 32 + time left = 1765s Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428797 doubles = 400.0 Mbytes verify = yes @@ -114,17 +115,17 @@ task dft raman Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ -------------------------- @@ -133,30 +134,30 @@ 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 +166,21 @@ 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 +188,7 @@ 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 +215,8 @@ 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 +232,7 @@ task dft raman 1 S 1.67600000E+01 0.433118 1 S 6.20700000E+00 0.350260 1 S 6.88200000E-01 -0.008154 - + 2 S 1.53300000E+04 -0.000115 2 S 2.29900000E+03 -0.000895 2 S 5.22400000E+02 -0.004636 @@ -239,33 +241,33 @@ task dft raman 2 S 1.67600000E+01 -0.136463 2 S 6.20700000E+00 -0.175740 2 S 6.88200000E-01 0.603418 - + 3 S 1.75200000E+00 1.000000 - + 4 S 2.38400000E-01 1.000000 - + 5 S 7.37600000E-02 1.000000 - + 6 P 3.44600000E+01 0.015928 6 P 7.74900000E+00 0.099740 6 P 2.28000000E+00 0.310492 - + 7 P 7.15600000E-01 1.000000 - + 8 P 2.14000000E-01 1.000000 - + 9 P 5.97400000E-02 1.000000 - + 10 D 2.31400000E+00 1.000000 - + 11 D 6.45000000E-01 1.000000 - + 12 D 2.14000000E-01 1.000000 - + 13 F 1.42800000E+00 1.000000 - + 14 F 5.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -273,23 +275,23 @@ task dft raman 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 - + 2 S 3.25800000E-01 1.000000 - + 3 S 1.02700000E-01 1.000000 - + 4 S 2.52600000E-02 1.000000 - + 5 P 1.40700000E+00 1.000000 - + 6 P 3.88000000E-01 1.000000 - + 7 P 1.02000000E-01 1.000000 - + 8 D 1.05700000E+00 1.000000 - + 9 D 2.47000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -301,17 +303,17 @@ task dft raman perdew86 is a nonlocal functional; adding perdew81 local functional. - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + TDDFT h2o BP86/aug-cc-pVTZ - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -335,38 +337,38 @@ 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 @@ -375,15 +377,15 @@ task dft raman X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -399,7 +401,7 @@ task dft raman convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -418,13 +420,13 @@ 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 @@ -437,7 +439,7 @@ 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 @@ -452,7 +454,7 @@ 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 @@ -461,12 +463,12 @@ 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: -75.78090571 - + Non-variational initial energy ------------------------------ @@ -475,118 +477,118 @@ task dft raman 2-e energy = 36.552476 HOMO = -0.479146 LUMO = 0.009494 + + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 - - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90666 + Max. records in memory = 2 Max. recs in file = 411542558 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13017792 + Heap Space remaining (MW): 13.08 13079236 Stack Space remaining (MW): 13.11 13106604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4209090825 -8.55D+01 6.82D-03 4.71D-01 1.7 - d= 0,ls=0.0,diis 2 -76.3451351808 7.58D-02 3.89D-03 1.31D+00 2.9 - d= 0,ls=0.0,diis 3 -76.4635023715 -1.18D-01 5.50D-04 3.25D-02 4.2 - d= 0,ls=0.0,diis 4 -76.4659494808 -2.45D-03 8.92D-05 8.00D-04 5.4 - d= 0,ls=0.0,diis 5 -76.4660251827 -7.57D-05 1.50D-05 8.01D-06 6.7 - d= 0,ls=0.0,diis 6 -76.4660260200 -8.37D-07 2.27D-06 1.17D-07 7.9 - d= 0,ls=0.0,diis 7 -76.4660260301 -1.01D-08 1.58D-07 1.26D-09 9.2 - d= 0,ls=0.0,diis 8 -76.4660260302 -1.21D-10 1.35D-08 4.86D-12 10.4 + d= 0,ls=0.0,diis 1 -76.4209090825 -8.55D+01 6.82D-03 4.71D-01 9.1 + d= 0,ls=0.0,diis 2 -76.3451351811 7.58D-02 3.89D-03 1.31D+00 9.1 + d= 0,ls=0.0,diis 3 -76.4635023712 -1.18D-01 5.50D-04 3.25D-02 9.2 + d= 0,ls=0.0,diis 4 -76.4659494805 -2.45D-03 8.92D-05 8.00D-04 9.3 + d= 0,ls=0.0,diis 5 -76.4660251827 -7.57D-05 1.50D-05 8.01D-06 9.3 + d= 0,ls=0.0,diis 6 -76.4660260200 -8.37D-07 2.27D-06 1.17D-07 9.4 + d= 0,ls=0.0,diis 7 -76.4660260301 -1.01D-08 1.58D-07 1.26D-09 9.4 + d= 0,ls=0.0,diis 8 -76.4660260302 -1.21D-10 1.35D-08 4.86D-12 9.5 - Total DFT energy = -76.466026030240 - One electron energy = -122.862097984836 - Coulomb energy = 46.594399688828 - Exchange-Corr. energy = -9.317769116784 + Total DFT energy = -76.466026030205 + One electron energy = -122.862097984649 + Coulomb energy = 46.594399688653 + Exchange-Corr. energy = -9.317769116761 Nuclear repulsion energy = 9.119441382552 - Numeric. integr. density = 10.000001897402 - - Total iterative time = 10.0s + Numeric. integr. density = 10.000001897403 + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878098D+01 - MO Center= -9.8D-14, 3.1D-16, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.5D-16, -8.4D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974179 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.339673D-01 - MO Center= -8.3D-11, 2.0D-13, -8.7D-02, r^2= 5.0D-01 + MO Center= -3.0D-15, -2.7D-16, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481521 1 O s 4 0.277365 1 O s - + Vector 3 Occ=2.000000D+00 E=-4.850122D-01 - MO Center= 5.2D-11, 5.1D-13, -9.6D-02, r^2= 7.8D-01 + MO Center= 2.3D-15, 1.7D-16, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.324514 1 O px 6 0.301665 1 O px 48 0.228415 2 H s 71 -0.228415 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.479937D-01 - MO Center= -3.6D-11, -3.1D-12, 1.8D-01, r^2= 7.5D-01 + MO Center= -4.8D-15, -1.7D-15, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359025 1 O pz 4 0.347780 1 O s 8 0.320073 1 O pz 14 0.204348 1 O pz 2 0.201613 1 O s 48 -0.176063 2 H s 71 -0.176063 3 H s - + Vector 5 Occ=2.000000D+00 E=-2.701046D-01 - MO Center= -2.1D-11, 4.5D-13, 7.2D-02, r^2= 7.2D-01 + MO Center= -5.6D-16, -1.5D-16, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428090 1 O py 7 0.364992 1 O py 13 0.323481 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.172497D-02 - MO Center= -3.1D-09, 2.0D-10, -7.8D-01, r^2= 7.3D+00 + MO Center= 8.9D-14, 2.1D-15, -7.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.491133 1 O s 50 -0.467854 2 H s 73 -0.467854 3 H s 4 0.368247 1 O s 49 -0.354418 2 H s 72 -0.354418 3 H s 14 -0.191310 1 O pz - + Vector 7 Occ=0.000000D+00 E= 1.551591D-02 - MO Center= -9.8D-10, 1.0D-10, -7.6D-01, r^2= 1.5D+01 + MO Center= 9.0D-13, 1.2D-16, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.668862 2 H s 73 -2.668862 3 H s 49 0.814387 2 H s 72 -0.814387 3 H s 15 -0.648799 1 O px 12 -0.342808 1 O px 48 0.159539 2 H s 71 -0.159539 3 H s - + Vector 8 Occ=0.000000D+00 E= 6.650085D-02 - MO Center= -2.8D-09, 1.1D-09, -5.4D-02, r^2= 1.4D+01 + MO Center= 2.1D-12, -2.8D-14, -5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.427495 1 O s 49 -2.151189 2 H s 72 -2.151189 3 H s 4 1.380804 1 O s - 17 -1.153835 1 O pz 50 -1.018077 2 H s + 17 -1.153834 1 O pz 50 -1.018077 2 H s 73 -1.018077 3 H s 57 0.679097 2 H px 80 -0.679097 3 H px 59 -0.544366 2 H pz - + Vector 9 Occ=0.000000D+00 E= 9.413783D-02 - MO Center= -2.0D-10, -1.7D-09, 3.5D-01, r^2= 7.1D+00 + MO Center= 3.0D-15, 2.9D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.498969 1 O py 58 -0.313568 2 H py 81 -0.313568 3 H py - + Vector 10 Occ=0.000000D+00 E= 9.929854D-02 - MO Center= -1.9D-08, -4.1D-10, 1.6D-01, r^2= 8.2D+00 + MO Center= -2.3D-13, 8.5D-15, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.444642 1 O pz 49 0.507814 2 H s @@ -594,9 +596,9 @@ task dft raman 50 -0.378808 2 H s 73 -0.378808 3 H s 59 -0.330998 2 H pz 82 -0.330998 3 H pz 4 0.309097 1 O s 57 0.300298 2 H px - + Vector 11 Occ=0.000000D+00 E= 1.022251D-01 - MO Center= 2.3D-08, -3.1D-11, -8.3D-01, r^2= 1.1D+01 + MO Center= -2.1D-12, 3.4D-15, -8.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.940552 2 H s 73 -2.940552 3 H s @@ -604,9 +606,9 @@ task dft raman 15 -1.598312 1 O px 57 -0.939764 2 H px 80 -0.939764 3 H px 59 0.927590 2 H pz 82 -0.927590 3 H pz 12 -0.565438 1 O px - + Vector 12 Occ=0.000000D+00 E= 1.479623D-01 - MO Center= 9.7D-10, -2.2D-10, 6.4D-01, r^2= 8.7D+00 + MO Center= 9.5D-13, -1.1D-14, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.196865 1 O px 49 -2.806830 2 H s @@ -614,9 +616,9 @@ task dft raman 73 2.144384 3 H s 12 1.398485 1 O px 48 -0.949065 2 H s 71 0.949065 3 H s 31 0.583776 1 O d 1 - + Vector 13 Occ=0.000000D+00 E= 1.686730D-01 - MO Center= 1.2D-10, 1.2D-10, -1.9D-01, r^2= 6.2D+00 + MO Center= -5.4D-14, -2.7D-15, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.369602 1 O s 49 -1.626885 2 H s @@ -624,9 +626,9 @@ task dft raman 82 -0.986314 3 H pz 57 -0.634402 2 H px 80 0.634402 3 H px 17 0.466293 1 O pz 4 0.437173 1 O s 30 -0.427721 1 O d 0 - + Vector 14 Occ=0.000000D+00 E= 1.915048D-01 - MO Center= -1.1D-10, 2.0D-10, -5.0D-01, r^2= 5.9D+00 + MO Center= -8.0D-14, 6.6D-15, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.596935 2 H py 81 -1.596935 3 H py @@ -634,9 +636,9 @@ task dft raman 78 -0.235063 3 H py 65 -0.186953 2 H d -2 88 -0.186953 3 H d -2 66 0.168551 2 H d -1 89 -0.168551 3 H d -1 - + Vector 15 Occ=0.000000D+00 E= 2.138476D-01 - MO Center= 2.7D-10, 7.3D-09, -2.7D-01, r^2= 6.3D+00 + MO Center= 7.1D-14, 5.1D-14, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.986271 1 O py 58 -1.727290 2 H py @@ -644,9 +646,9 @@ task dft raman 29 -0.399224 1 O d -1 55 -0.278141 2 H py 78 -0.278141 3 H py 65 0.247567 2 H d -2 88 -0.247567 3 H d -2 - + Vector 16 Occ=0.000000D+00 E= 2.159430D-01 - MO Center= 6.9D-10, -6.7D-09, 2.3D-01, r^2= 6.8D+00 + MO Center= -1.3D-12, -6.0D-14, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.572020 1 O s 49 -3.849437 2 H s @@ -654,9 +656,9 @@ task dft raman 14 -2.019315 1 O pz 4 1.482860 1 O s 48 -1.100027 2 H s 71 -1.100027 3 H s 59 0.640329 2 H pz 82 0.640329 3 H pz - + Vector 17 Occ=0.000000D+00 E= 3.085504D-01 - MO Center= 9.5D-10, 1.2D-11, -3.0D-01, r^2= 8.0D+00 + MO Center= 1.3D-12, 3.8D-15, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.126608 2 H px 80 4.126608 3 H px @@ -664,19 +666,19 @@ task dft raman 72 3.385593 3 H s 59 1.768722 2 H pz 82 -1.768722 3 H pz 12 -1.195530 1 O px 50 0.836354 2 H s 73 -0.836354 3 H s - + Vector 18 Occ=0.000000D+00 E= 3.141721D-01 - MO Center= -1.3D-08, -2.2D-11, -8.2D-01, r^2= 8.0D+00 + MO Center= 3.0D-11, 2.7D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.824770 1 O s 49 -4.955274 2 H s + 5 8.824769 1 O s 49 -4.955274 2 H s 72 -4.955274 3 H s 4 4.157586 1 O s 57 2.084038 2 H px 80 -2.084038 3 H px 59 -1.803963 2 H pz 82 -1.803963 3 H pz 50 -0.754804 2 H s 73 -0.754804 3 H s - + Vector 19 Occ=0.000000D+00 E= 3.264317D-01 - MO Center= 1.2D-08, -2.2D-11, -9.1D-01, r^2= 7.3D+00 + MO Center= -3.1D-11, 3.7D-15, -9.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.979626 2 H s 72 -7.979626 3 H s @@ -684,9 +686,9 @@ task dft raman 59 2.190324 2 H pz 82 -2.190324 3 H pz 50 2.038065 2 H s 73 -2.038065 3 H s 15 -1.992020 1 O px 12 -1.675598 1 O px - + Vector 20 Occ=0.000000D+00 E= 4.550070D-01 - MO Center= -4.3D-11, -1.3D-10, 2.2D-01, r^2= 6.2D+00 + MO Center= 6.6D-14, 4.0D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.787791 2 H s 72 -9.787791 3 H s @@ -694,9 +696,9 @@ task dft raman 57 -2.481838 2 H px 80 -2.481838 3 H px 31 -1.976175 1 O d 1 48 1.961322 2 H s 71 -1.961322 3 H s 50 1.505700 2 H s - + Vector 21 Occ=0.000000D+00 E= 4.962259D-01 - MO Center= -3.0D-11, -9.2D-12, -6.4D-01, r^2= 4.1D+00 + MO Center= 2.0D-12, 7.7D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.837980 1 O s 49 -4.358384 2 H s @@ -704,17 +706,17 @@ task dft raman 32 1.212725 1 O d 2 59 -1.104487 2 H pz 82 -1.104487 3 H pz 17 -0.916073 1 O pz 30 -0.902317 1 O d 0 14 0.872050 1 O pz - + Vector 22 Occ=0.000000D+00 E= 5.448294D-01 - MO Center= -4.2D-10, 7.0D-11, 2.9D-01, r^2= 4.2D+00 + MO Center= -3.7D-13, 1.4D-14, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.125830 1 O s 49 -1.979604 2 H s - 72 -1.979604 3 H s 14 -1.963457 1 O pz + 72 -1.979604 3 H s 14 -1.963456 1 O pz 17 -1.892946 1 O pz 30 1.613648 1 O d 0 59 1.018440 2 H pz 82 1.018440 3 H pz 4 0.967071 1 O s 57 0.603690 2 H px - + center of mass -------------- @@ -725,34 +727,96 @@ 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 - + 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 -0.712863 -0.356432 -0.356432 0.000000 - + 2 2 0 0 -3.386308 -3.752191 -3.752191 4.118075 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -5.836453 -2.918226 -2.918226 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.836459 -3.433149 -3.433149 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: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 10.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + NWChem DFT Gradient Module -------------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + charge = 0.00 wavefunction = closed shell @@ -763,21 +827,21 @@ task dft raman atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.225269 0.000000 0.000000 -0.005672 + 1 O 0.000000 0.000000 0.225269 -0.000000 -0.000000 -0.005672 2 H 1.434935 0.000000 -0.901075 -0.005254 0.000000 0.002836 3 H -1.434935 0.000000 -0.901075 0.005254 0.000000 0.002836 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.49 | + | CPU | 0.05 | 0.14 | ---------------------------------------- - | WALL | 0.01 | 5.42 | + | WALL | 0.05 | 0.22 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 18.0 +@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 34.0 @@ -786,21 +850,21 @@ 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 -0.00588 2 Stretch 1 3 0.96532 -0.00588 3 Bend 2 1 3 103.74015 -0.00098 - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -812,7 +876,7 @@ task dft raman Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -831,13 +895,13 @@ 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 @@ -850,7 +914,7 @@ 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 @@ -865,7 +929,7 @@ 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 @@ -879,98 +943,98 @@ task dft raman TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 16.1 - Time prior to 1st pass: 16.1 + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90666 + Max. records in memory = 2 Max. recs in file = 411541200 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13017792 + Heap Space remaining (MW): 13.08 13079236 Stack Space remaining (MW): 13.11 13106604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660413621 -8.55D+01 2.13D-04 5.52D-04 17.4 - d= 0,ls=0.0,diis 2 -76.4660632123 -2.19D-05 8.76D-05 2.38D-04 18.6 - d= 0,ls=0.0,diis 3 -76.4660648699 -1.66D-06 4.59D-05 2.22D-04 19.9 - d= 0,ls=0.0,diis 4 -76.4660831634 -1.83D-05 3.16D-06 7.75D-07 21.1 - d= 0,ls=0.0,diis 5 -76.4660832337 -7.02D-08 3.49D-07 1.06D-08 22.4 - d= 0,ls=0.0,diis 6 -76.4660832347 -1.03D-09 1.38D-08 9.63D-12 23.6 + d= 0,ls=0.0,diis 1 -76.4660413621 -8.55D+01 2.13D-04 5.52D-04 10.3 + d= 0,ls=0.0,diis 2 -76.4660632123 -2.19D-05 8.76D-05 2.38D-04 10.4 + d= 0,ls=0.0,diis 3 -76.4660648699 -1.66D-06 4.59D-05 2.22D-04 10.4 + d= 0,ls=0.0,diis 4 -76.4660831634 -1.83D-05 3.16D-06 7.75D-07 10.5 + d= 0,ls=0.0,diis 5 -76.4660832337 -7.02D-08 3.49D-07 1.06D-08 10.5 + d= 0,ls=0.0,diis 6 -76.4660832347 -1.03D-09 1.38D-08 9.63D-12 10.6 - Total DFT energy = -76.466083234684 - One electron energy = -122.715623573417 - Coulomb energy = 46.522775086594 - Exchange-Corr. energy = -9.309455874745 - Nuclear repulsion energy = 9.036221126884 + Total DFT energy = -76.466083234694 + One electron energy = -122.715623575290 + Coulomb energy = 46.522775087530 + Exchange-Corr. energy = -9.309455874841 + Nuclear repulsion energy = 9.036221127907 - Numeric. integr. density = 10.000002457004 - - Total iterative time = 7.5s + Numeric. integr. density = 10.000002457006 + Total iterative time = 0.5s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878214D+01 - MO Center= -4.0D-10, -3.3D-16, 1.2D-01, r^2= 1.5D-02 + MO Center= -4.3D-10, -4.8D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.973964 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.299922D-01 - MO Center= -7.6D-10, -2.1D-13, -8.3D-02, r^2= 5.0D-01 + MO Center= -8.2D-10, 5.4D-16, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482989 1 O s 4 0.282226 1 O s - + Vector 3 Occ=2.000000D+00 E=-4.831361D-01 - MO Center= 3.2D-10, -5.1D-13, -9.6D-02, r^2= 7.8D-01 + MO Center= 3.4D-10, -2.4D-17, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325417 1 O px 6 0.300717 1 O px 48 0.225249 2 H s 71 -0.225249 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.463817D-01 - MO Center= -2.9D-10, 3.1D-12, 1.8D-01, r^2= 7.6D-01 + MO Center= -3.1D-10, -1.1D-15, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359603 1 O pz 4 0.344100 1 O s 8 0.320055 1 O pz 14 0.206803 1 O pz 2 0.199619 1 O s 48 -0.175150 2 H s 71 -0.175150 3 H s - + Vector 5 Occ=2.000000D+00 E=-2.693241D-01 - MO Center= -4.1D-10, -4.9D-13, 7.3D-02, r^2= 7.2D-01 + MO Center= -4.4D-10, 2.0D-15, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428288 1 O py 7 0.365089 1 O py 13 0.324788 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.268044D-02 - MO Center= 6.3D-09, -2.0D-10, -7.7D-01, r^2= 7.2D+00 + MO Center= 4.4D-09, -9.6D-15, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.474686 1 O s 50 -0.460282 2 H s 73 -0.460282 3 H s 4 0.364473 1 O s 49 -0.352734 2 H s 72 -0.352734 3 H s 14 -0.191694 1 O pz 2 0.151681 1 O s - + Vector 7 Occ=0.000000D+00 E= 1.495628D-02 - MO Center= -9.1D-09, -1.0D-10, -7.7D-01, r^2= 1.5D+01 + MO Center= -1.1D-08, 5.3D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.612716 2 H s 73 -2.612716 3 H s 49 0.795707 2 H s 72 -0.795707 3 H s 15 -0.641016 1 O px 12 -0.339606 1 O px 48 0.157658 2 H s 71 -0.157658 3 H s - + Vector 8 Occ=0.000000D+00 E= 6.574366D-02 - MO Center= 4.2D-08, -1.1D-09, -7.2D-02, r^2= 1.4D+01 + MO Center= 4.3D-08, -7.8D-15, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.370085 1 O s 49 -2.110737 2 H s @@ -978,16 +1042,16 @@ TDDFT h2o BP86/aug-cc-pVTZ 17 -1.122883 1 O pz 50 -1.023913 2 H s 73 -1.023913 3 H s 57 0.688523 2 H px 80 -0.688523 3 H px 59 -0.541246 2 H pz - + Vector 9 Occ=0.000000D+00 E= 9.422570D-02 - MO Center= 2.2D-10, 1.6D-09, 3.5D-01, r^2= 7.1D+00 + MO Center= 1.5D-10, -1.4D-15, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.491757 1 O py 58 -0.307444 2 H py 81 -0.307444 3 H py - + Vector 10 Occ=0.000000D+00 E= 9.868144D-02 - MO Center= -2.7D-08, 4.5D-10, 1.6D-01, r^2= 8.1D+00 + MO Center= -5.4D-08, 4.3D-15, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.467255 1 O pz 49 0.594714 2 H s @@ -995,9 +1059,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 73 -0.354001 3 H s 59 -0.301349 2 H pz 82 -0.301349 3 H pz 57 0.275734 2 H px 80 -0.275734 3 H px 4 0.251059 1 O s - + Vector 11 Occ=0.000000D+00 E= 1.002086D-01 - MO Center= -1.0D-08, 2.6D-11, -8.2D-01, r^2= 1.1D+01 + MO Center= 1.7D-08, -5.3D-16, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.887615 2 H s 73 -2.887615 3 H s @@ -1005,9 +1069,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 15 -1.546318 1 O px 57 -0.917097 2 H px 80 -0.917097 3 H px 59 0.903016 2 H pz 82 -0.903016 3 H pz 12 -0.538022 1 O px - + Vector 12 Occ=0.000000D+00 E= 1.477023D-01 - MO Center= 1.6D-08, 2.3D-10, 6.4D-01, r^2= 8.8D+00 + MO Center= 1.8D-08, -3.3D-16, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.211003 1 O px 49 -2.844879 2 H s @@ -1015,9 +1079,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 73 2.154571 3 H s 12 1.384824 1 O px 48 -0.935707 2 H s 71 0.935707 3 H s 31 0.577224 1 O d 1 - + Vector 13 Occ=0.000000D+00 E= 1.677130D-01 - MO Center= 1.9D-08, -1.3D-10, -1.8D-01, r^2= 6.3D+00 + MO Center= 2.0D-08, 5.7D-15, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.468321 1 O s 49 -1.655475 2 H s @@ -1025,9 +1089,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 82 -0.988225 3 H pz 57 -0.601719 2 H px 80 0.601719 3 H px 17 0.454876 1 O pz 4 0.444474 1 O s 30 -0.422397 1 O d 0 - + Vector 14 Occ=0.000000D+00 E= 1.908806D-01 - MO Center= 2.3D-09, -1.9D-10, -5.0D-01, r^2= 5.9D+00 + MO Center= 2.7D-09, -5.8D-16, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.575598 2 H py 81 -1.575598 3 H py @@ -1035,9 +1099,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 78 -0.228424 3 H py 65 -0.184356 2 H d -2 88 -0.184356 3 H d -2 66 0.166365 2 H d -1 89 -0.166365 3 H d -1 - + Vector 15 Occ=0.000000D+00 E= 2.138537D-01 - MO Center= -3.0D-09, -8.5D-09, -2.7D-01, r^2= 6.4D+00 + MO Center= -3.3D-09, -7.7D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.983094 1 O py 58 -1.719757 2 H py @@ -1045,9 +1109,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 29 -0.393702 1 O d -1 55 -0.268968 2 H py 78 -0.268968 3 H py 65 0.246688 2 H d -2 88 -0.246688 3 H d -2 - + Vector 16 Occ=0.000000D+00 E= 2.156112D-01 - MO Center= -2.5D-08, 7.8D-09, 2.4D-01, r^2= 6.8D+00 + MO Center= -2.6D-08, 8.2D-14, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.583261 1 O s 49 -3.855146 2 H s @@ -1055,39 +1119,39 @@ TDDFT h2o BP86/aug-cc-pVTZ 14 -1.994179 1 O pz 4 1.469430 1 O s 48 -1.068222 2 H s 71 -1.068221 3 H s 59 0.631100 2 H pz 82 0.631100 3 H pz - + Vector 17 Occ=0.000000D+00 E= 3.077501D-01 - MO Center= -3.2D-07, -1.2D-11, -3.1D-01, r^2= 8.0D+00 + MO Center= -3.3D-07, -3.5D-15, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.987596 2 H px 80 3.987600 3 H px 15 -3.419630 1 O px 49 -3.060455 2 H s - 72 3.060462 3 H s 59 1.760175 2 H pz + 72 3.060463 3 H s 59 1.760175 2 H pz 82 -1.760172 3 H pz 12 -1.198502 1 O px 50 0.835142 2 H s 73 -0.835141 3 H s - + Vector 18 Occ=0.000000D+00 E= 3.121412D-01 - MO Center= 4.5D-07, 2.3D-11, -8.2D-01, r^2= 8.0D+00 + MO Center= 4.8D-07, -3.4D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.670227 1 O s 49 -4.849687 2 H s - 72 -4.849682 3 H s 4 4.128243 1 O s - 57 2.087233 2 H px 80 -2.087227 3 H px - 59 -1.785236 2 H pz 82 -1.785238 3 H pz + 72 -4.849681 3 H s 4 4.128243 1 O s + 57 2.087233 2 H px 80 -2.087226 3 H px + 59 -1.785236 2 H pz 82 -1.785239 3 H pz 50 -0.750973 2 H s 73 -0.750975 3 H s - + Vector 19 Occ=0.000000D+00 E= 3.240693D-01 - MO Center= -1.4D-07, 2.0D-11, -9.0D-01, r^2= 7.4D+00 + MO Center= -1.5D-07, -1.2D-15, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.737068 2 H s 72 -7.737068 3 H s 57 -2.995707 2 H px 80 -2.995707 3 H px - 59 2.143751 2 H pz 82 -2.143751 3 H pz + 59 2.143750 2 H pz 82 -2.143751 3 H pz 50 2.005772 2 H s 73 -2.005772 3 H s 15 -1.943175 1 O px 12 -1.649512 1 O px - + Vector 20 Occ=0.000000D+00 E= 4.553791D-01 - MO Center= 4.2D-08, 1.3D-10, 2.2D-01, r^2= 6.2D+00 + MO Center= 4.5D-08, -5.3D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.618988 2 H s 72 -9.618989 3 H s @@ -1095,9 +1159,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 57 -2.452982 2 H px 80 -2.452982 3 H px 31 -1.953276 1 O d 1 48 1.901980 2 H s 71 -1.901980 3 H s 50 1.497828 2 H s - + Vector 21 Occ=0.000000D+00 E= 4.944955D-01 - MO Center= -2.1D-08, 1.7D-11, -6.4D-01, r^2= 4.1D+00 + MO Center= -2.2D-08, -9.7D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.995230 1 O s 49 -4.460651 2 H s @@ -1105,46 +1169,46 @@ TDDFT h2o BP86/aug-cc-pVTZ 32 1.186815 1 O d 2 59 -1.128876 2 H pz 82 -1.128876 3 H pz 17 -0.936584 1 O pz 30 -0.897166 1 O d 0 14 0.865872 1 O pz - + Vector 22 Occ=0.000000D+00 E= 5.451787D-01 - MO Center= -1.4D-08, -6.9D-11, 2.9D-01, r^2= 4.2D+00 + MO Center= -1.5D-08, 1.5D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.139134 1 O s 49 -1.992376 2 H s 72 -1.992376 3 H s 14 -1.951359 1 O pz 17 -1.890137 1 O pz 30 1.607841 1 O d 0 59 1.008637 2 H pz 82 1.008637 3 H pz - 4 0.997262 1 O s 57 0.614244 2 H px - + 4 0.997261 1 O s 57 0.614244 2 H px + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10059264 + x = -0.00000000 y = 0.00000000 z = 0.10059264 moments of inertia (a.u.) ------------------ - 2.281000924969 0.000000000000 0.000000003154 - 0.000000000000 6.541958073305 0.000000000000 - 0.000000003154 0.000000000000 4.260957148336 - + 2.281000922831 0.000000000000 0.000000003368 + 0.000000000000 6.541958071919 0.000000000000 + 0.000000003368 0.000000000000 4.260957149088 + 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 -0.710460 -0.361028 -0.361028 0.011597 - + 2 2 0 0 -3.355875 -3.791874 -3.791874 4.227874 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 2 0 2 0 -5.852722 -2.926361 -2.926361 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.856445 -3.447632 -3.447632 2.038819 - + Line search: step= 1.00 grad=-2.1D-04 hess= 1.6D-04 energy= -76.466083 mode=downhill new step= 0.68 predicted energy= -76.466099 @@ -1152,42 +1216,42 @@ TDDFT h2o BP86/aug-cc-pVTZ -------- 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 0.11981191 + 1 O 8.0000 -0.00000000 0.00000000 0.11981191 2 H 1.0000 0.76619471 0.00000000 -0.47713060 - 3 H 1.0000 -0.76619470 0.00000000 -0.47713060 - + 3 H 1.0000 -0.76619471 0.00000000 -0.47713060 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.0624764645 + Effective nuclear repulsion energy (a.u.) 9.0624764489 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000036 0.0000000000 0.0080012396 - - + -0.0000000039 0.0000000000 0.0080012402 + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1199,7 +1263,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1218,13 +1282,13 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -1237,7 +1301,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1252,7 +1316,7 @@ TDDFT h2o BP86/aug-cc-pVTZ dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1266,98 +1330,98 @@ TDDFT h2o BP86/aug-cc-pVTZ TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 23.8 - Time prior to 1st pass: 23.8 + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90666 + Max. records in memory = 2 Max. recs in file = 411539032 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13017792 + Heap Space remaining (MW): 13.08 13079500 Stack Space remaining (MW): 13.11 13106604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660947356 -8.55D+01 6.70D-05 5.39D-05 25.1 - d= 0,ls=0.0,diis 2 -76.4660966580 -1.92D-06 2.79D-05 2.54D-05 26.4 - d= 0,ls=0.0,diis 3 -76.4660970349 -3.77D-07 1.43D-05 2.14D-05 27.6 - d= 0,ls=0.0,diis 4 -76.4660988032 -1.77D-06 9.98D-07 7.87D-08 28.9 - d= 0,ls=0.0,diis 5 -76.4660987884 1.47D-08 1.10D-07 1.04D-09 30.1 - d= 0,ls=0.0,diis 6 -76.4660987885 -1.01D-10 3.68D-09 6.60D-13 31.4 + d= 0,ls=0.0,diis 1 -76.4660947355 -8.55D+01 6.70D-05 5.39D-05 10.8 + d= 0,ls=0.0,diis 2 -76.4660966579 -1.92D-06 2.79D-05 2.54D-05 10.9 + d= 0,ls=0.0,diis 3 -76.4660970349 -3.77D-07 1.43D-05 2.14D-05 10.9 + d= 0,ls=0.0,diis 4 -76.4660988031 -1.77D-06 9.98D-07 7.87D-08 11.0 + d= 0,ls=0.0,diis 5 -76.4660987884 1.47D-08 1.10D-07 1.04D-09 11.0 + d= 0,ls=0.0,diis 6 -76.4660987885 -1.01D-10 3.68D-09 6.60D-13 11.1 - Total DFT energy = -76.466098788539 - One electron energy = -122.761897426076 - Coulomb energy = 46.545401799784 - Exchange-Corr. energy = -9.312079626731 - Nuclear repulsion energy = 9.062476464484 + Total DFT energy = -76.466098788514 + One electron energy = -122.761897398600 + Coulomb energy = 46.545401786395 + Exchange-Corr. energy = -9.312079625168 + Nuclear repulsion energy = 9.062476448859 Numeric. integr. density = 10.000002306187 - Total iterative time = 7.6s - + Total iterative time = 0.5s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878177D+01 - MO Center= -2.7D-10, -2.6D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -2.9D-10, 8.9D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974031 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.312436D-01 - MO Center= -5.2D-10, -6.1D-16, -8.4D-02, r^2= 5.0D-01 + MO Center= -5.6D-10, -1.8D-17, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482527 1 O s 4 0.280698 1 O s - + Vector 3 Occ=2.000000D+00 E=-4.837315D-01 - MO Center= 2.2D-10, -9.4D-16, -9.6D-02, r^2= 7.8D-01 + MO Center= 2.3D-10, 2.4D-16, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325136 1 O px 6 0.301017 1 O px 48 0.226241 2 H s 71 -0.226241 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.468925D-01 - MO Center= -2.0D-10, 8.9D-15, 1.8D-01, r^2= 7.5D-01 + MO Center= -2.1D-10, 7.8D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359422 1 O pz 4 0.345274 1 O s 8 0.320061 1 O pz 14 0.206029 1 O pz 2 0.200251 1 O s 48 -0.175442 2 H s 71 -0.175442 3 H s - + Vector 5 Occ=2.000000D+00 E=-2.695710D-01 - MO Center= -2.8D-10, 2.9D-18, 7.3D-02, r^2= 7.2D-01 + MO Center= -3.0D-10, -7.4D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428227 1 O py 7 0.365057 1 O py 13 0.324375 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.237131D-02 - MO Center= 2.8D-09, -6.3D-13, -7.7D-01, r^2= 7.3D+00 + MO Center= 2.9D-09, -7.4D-15, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.479938 1 O s 50 -0.462720 2 H s 73 -0.462720 3 H s 4 0.365679 1 O s 49 -0.353263 2 H s 72 -0.353263 3 H s 14 -0.191584 1 O pz 2 0.150968 1 O s - + Vector 7 Occ=0.000000D+00 E= 1.513718D-02 - MO Center= -7.3D-09, -1.7D-13, -7.7D-01, r^2= 1.5D+01 + MO Center= -8.0D-09, -3.7D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.630530 2 H s 73 -2.630530 3 H s 49 0.801558 2 H s 72 -0.801558 3 H s 15 -0.643514 1 O px 12 -0.340624 1 O px 48 0.158241 2 H s 71 -0.158241 3 H s - + Vector 8 Occ=0.000000D+00 E= 6.598967D-02 - MO Center= 2.7D-08, -3.9D-12, -6.6D-02, r^2= 1.4D+01 + MO Center= 2.9D-08, 1.3D-14, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.389022 1 O s 49 -2.123919 2 H s @@ -1365,16 +1429,16 @@ TDDFT h2o BP86/aug-cc-pVTZ 17 -1.132851 1 O pz 50 -1.022110 2 H s 73 -1.022110 3 H s 57 0.685660 2 H px 80 -0.685660 3 H px 59 -0.542355 2 H pz - + Vector 9 Occ=0.000000D+00 E= 9.419808D-02 - MO Center= 9.6D-11, 5.2D-12, 3.5D-01, r^2= 7.1D+00 + MO Center= 1.0D-10, -3.1D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494050 1 O py 58 -0.309390 2 H py 81 -0.309390 3 H py - + Vector 10 Occ=0.000000D+00 E= 9.887753D-02 - MO Center= -2.8D-08, 1.4D-12, 1.6D-01, r^2= 8.2D+00 + MO Center= -3.0D-08, 2.9D-14, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.460070 1 O pz 49 0.567132 2 H s @@ -1382,9 +1446,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 73 -0.361964 3 H s 59 -0.310776 2 H pz 82 -0.310776 3 H pz 57 0.283672 2 H px 80 -0.283672 3 H px 5 0.279488 1 O s - + Vector 11 Occ=0.000000D+00 E= 1.008517D-01 - MO Center= 4.8D-09, 4.9D-14, -8.2D-01, r^2= 1.1D+01 + MO Center= 5.3D-09, 5.2D-16, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.903892 2 H s 73 -2.903892 3 H s @@ -1392,9 +1456,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 15 -1.562342 1 O px 57 -0.924290 2 H px 80 -0.924290 3 H px 59 0.910770 2 H pz 82 -0.910770 3 H pz 12 -0.546506 1 O px - + Vector 12 Occ=0.000000D+00 E= 1.477820D-01 - MO Center= 1.1D-08, 4.1D-13, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.2D-08, 6.5D-15, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.206850 1 O px 49 -2.833647 2 H s @@ -1402,9 +1466,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 73 2.151834 3 H s 12 1.389336 1 O px 48 -0.940113 2 H s 71 0.940113 3 H s 31 0.579342 1 O d 1 - + Vector 13 Occ=0.000000D+00 E= 1.680154D-01 - MO Center= 1.3D-08, -3.3D-13, -1.8D-01, r^2= 6.2D+00 + MO Center= 1.4D-08, -5.9D-15, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.437251 1 O s 49 -1.646560 2 H s @@ -1412,9 +1476,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 82 -0.987649 3 H pz 57 -0.612086 2 H px 80 0.612086 3 H px 17 0.458450 1 O pz 4 0.442183 1 O s 30 -0.424103 1 O d 0 - + Vector 14 Occ=0.000000D+00 E= 1.910792D-01 - MO Center= 1.7D-09, -3.5D-13, -5.0D-01, r^2= 5.9D+00 + MO Center= 1.9D-09, -1.1D-14, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582323 2 H py 81 -1.582323 3 H py @@ -1422,29 +1486,29 @@ TDDFT h2o BP86/aug-cc-pVTZ 78 -0.230512 3 H py 65 -0.185180 2 H d -2 88 -0.185180 3 H d -2 66 0.167062 2 H d -1 89 -0.167062 3 H d -1 - + Vector 15 Occ=0.000000D+00 E= 2.138497D-01 - MO Center= -2.1D-09, -2.5D-11, -2.7D-01, r^2= 6.4D+00 + MO Center= -2.3D-09, 5.5D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984100 1 O py 58 -1.722151 2 H py - 81 -1.722151 3 H py 13 1.488733 1 O py + 81 -1.722151 3 H py 13 1.488732 1 O py 29 -0.395478 1 O d -1 55 -0.271877 2 H py 78 -0.271877 3 H py 65 0.246982 2 H d -2 88 -0.246982 3 H d -2 - + Vector 16 Occ=0.000000D+00 E= 2.157152D-01 - MO Center= -1.6D-08, 2.3D-11, 2.3D-01, r^2= 6.8D+00 + MO Center= -1.7D-08, -5.2D-14, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.579816 1 O s 49 -3.853388 2 H s 72 -3.853387 3 H s 17 -2.513338 1 O pz 14 -2.002142 1 O pz 4 1.473602 1 O s - 48 -1.078257 2 H s 71 -1.078256 3 H s + 48 -1.078256 2 H s 71 -1.078256 3 H s 59 0.634004 2 H pz 82 0.634004 3 H pz - + Vector 17 Occ=0.000000D+00 E= 3.080028D-01 - MO Center= -2.0D-07, -2.2D-14, -3.1D-01, r^2= 8.0D+00 + MO Center= -2.2D-07, 5.1D-15, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.032125 2 H px 80 4.032127 3 H px @@ -1452,19 +1516,19 @@ TDDFT h2o BP86/aug-cc-pVTZ 72 3.163634 3 H s 59 1.762388 2 H pz 82 -1.762386 3 H pz 12 -1.197607 1 O px 50 0.834956 2 H s 73 -0.834956 3 H s - + Vector 18 Occ=0.000000D+00 E= 3.127859D-01 - MO Center= 2.9D-07, 3.9D-14, -8.2D-01, r^2= 8.0D+00 + MO Center= 3.1D-07, 8.7D-16, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.719573 1 O s 49 -4.883404 2 H s - 72 -4.883401 3 H s 4 4.137977 1 O s + 72 -4.883401 3 H s 4 4.137976 1 O s 57 2.086399 2 H px 80 -2.086395 3 H px 59 -1.791239 2 H pz 82 -1.791240 3 H pz 50 -0.752206 2 H s 73 -0.752207 3 H s - + Vector 19 Occ=0.000000D+00 E= 3.248154D-01 - MO Center= -8.9D-08, 3.3D-14, -9.1D-01, r^2= 7.4D+00 + MO Center= -9.7D-08, 2.0D-16, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.812150 2 H s 72 -7.812150 3 H s @@ -1472,9 +1536,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 2.158936 2 H pz 82 -2.158937 3 H pz 50 2.016100 2 H s 73 -2.016100 3 H s 15 -1.959468 1 O px 12 -1.657962 1 O px - + Vector 20 Occ=0.000000D+00 E= 4.552601D-01 - MO Center= 2.9D-08, 2.3D-13, 2.2D-01, r^2= 6.2D+00 + MO Center= 3.1D-08, 5.7D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.671971 2 H s 72 -9.671971 3 H s @@ -1482,9 +1546,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 57 -2.462086 2 H px 80 -2.462086 3 H px 31 -1.960554 1 O d 1 48 1.920849 2 H s 71 -1.920849 3 H s 50 1.500396 2 H s - + Vector 21 Occ=0.000000D+00 E= 4.950389D-01 - MO Center= -1.5D-08, 3.5D-14, -6.4D-01, r^2= 4.1D+00 + MO Center= -1.6D-08, -2.6D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.945443 1 O s 49 -4.428278 2 H s @@ -1492,9 +1556,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 32 1.195002 1 O d 2 59 -1.121261 2 H pz 82 -1.121261 3 H pz 17 -0.930047 1 O pz 30 -0.898956 1 O d 0 14 0.868374 1 O pz - + Vector 22 Occ=0.000000D+00 E= 5.450654D-01 - MO Center= -9.8D-09, -2.2D-13, 2.9D-01, r^2= 4.2D+00 + MO Center= -1.1D-08, 6.1D-16, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.135590 1 O s 49 -1.988778 2 H s @@ -1502,45 +1566,107 @@ TDDFT h2o BP86/aug-cc-pVTZ 17 -1.891164 1 O pz 30 1.609826 1 O d 0 59 1.011741 2 H pz 82 1.011741 3 H pz 4 0.988117 1 O s 57 0.611012 2 H px - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10016521 + x = -0.00000000 y = 0.00000000 z = 0.10016521 moments of inertia (a.u.) ------------------ - 2.277888151850 0.000000000000 0.000000002151 - 0.000000000000 6.503514454443 0.000000000000 - 0.000000002151 0.000000000000 4.225626302593 - + 2.277888152346 0.000000000000 0.000000002297 + 0.000000000000 6.503514477300 0.000000000000 + 0.000000002297 0.000000000000 4.225626324954 + 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 -0.711234 -0.359618 -0.359618 0.008001 - + 2 2 0 0 -3.365608 -3.779213 -3.779213 4.192818 - 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 -5.847566 -2.923783 -2.923783 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 -4.850107 -3.443068 -3.443068 2.036029 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 10.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + NWChem DFT Gradient Module -------------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + charge = 0.00 wavefunction = closed shell @@ -1551,21 +1677,21 @@ TDDFT h2o BP86/aug-cc-pVTZ atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.226412 0.000000 0.000000 0.000060 - 2 H 1.447898 0.000000 -0.901646 0.000025 0.000000 -0.000030 + 1 O -0.000000 0.000000 0.226412 -0.000000 0.000000 0.000060 + 2 H 1.447898 0.000000 -0.901646 0.000025 -0.000000 -0.000030 3 H -1.447898 0.000000 -0.901646 -0.000025 0.000000 -0.000030 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.47 | + | CPU | 0.00 | 0.13 | ---------------------------------------- - | WALL | 0.01 | 5.39 | + | WALL | 0.00 | 0.20 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 41.5 +@ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 36.9 ok ok @@ -1574,21 +1700,21 @@ TDDFT h2o BP86/aug-cc-pVTZ -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97129 0.00004 2 Stretch 1 3 0.97129 0.00004 3 Bend 2 1 3 104.15567 -0.00001 - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1600,7 +1726,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1619,13 +1745,13 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -1638,7 +1764,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1653,7 +1779,7 @@ TDDFT h2o BP86/aug-cc-pVTZ dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1667,94 +1793,94 @@ TDDFT h2o BP86/aug-cc-pVTZ TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 37.1 - Time prior to 1st pass: 37.1 + Time after variat. SCF: 11.4 + Time prior to 1st pass: 11.4 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90666 + Max. records in memory = 2 Max. recs in file = 411532739 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13017792 + Heap Space remaining (MW): 13.08 13079500 Stack Space remaining (MW): 13.11 13106604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660987910 -8.55D+01 1.32D-06 1.75D-08 38.3 - d= 0,ls=0.0,diis 2 -76.4660987925 -1.51D-09 3.18D-07 2.73D-09 39.6 + d= 0,ls=0.0,diis 1 -76.4660987910 -8.55D+01 1.32D-06 1.75D-08 11.6 + d= 0,ls=0.0,diis 2 -76.4660987925 -1.51D-09 3.18D-07 2.73D-09 11.6 - Total DFT energy = -76.466098792503 - One electron energy = -122.762684268175 - Coulomb energy = 46.545862159840 - Exchange-Corr. energy = -9.312132265952 - Nuclear repulsion energy = 9.062855581784 + Total DFT energy = -76.466098792522 + One electron energy = -122.762684275901 + Coulomb energy = 46.545862167962 + Exchange-Corr. energy = -9.312132266935 + Nuclear repulsion energy = 9.062855582352 - Numeric. integr. density = 10.000002304600 - - Total iterative time = 2.5s + Numeric. integr. density = 10.000002304602 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878175D+01 - MO Center= -1.1D-10, -3.8D-16, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.0D-10, 1.2D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974032 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.312504D-01 - MO Center= -2.3D-10, -2.3D-13, -8.4D-02, r^2= 5.0D-01 + MO Center= -2.2D-10, -2.9D-16, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482522 1 O s 4 0.280680 1 O s - + Vector 3 Occ=2.000000D+00 E=-4.837516D-01 - MO Center= 9.9D-11, -5.1D-13, -9.6D-02, r^2= 7.8D-01 + MO Center= 9.6D-11, -4.0D-16, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325124 1 O px 6 0.301016 1 O px 48 0.226262 2 H s 71 -0.226262 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.468786D-01 - MO Center= -9.1D-11, 3.1D-12, 1.8D-01, r^2= 7.5D-01 + MO Center= -8.6D-11, 6.7D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345280 1 O s 8 0.320066 1 O pz 14 0.206034 1 O pz 2 0.200245 1 O s 48 -0.175440 2 H s 71 -0.175440 3 H s - + Vector 5 Occ=2.000000D+00 E=-2.695671D-01 - MO Center= -1.2D-10, -4.8D-13, 7.3D-02, r^2= 7.2D-01 + MO Center= -1.1D-10, -1.7D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428223 1 O py 7 0.365055 1 O py 13 0.324371 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.236468D-02 - MO Center= -1.4D-09, -2.0D-10, -7.7D-01, r^2= 7.3D+00 + MO Center= 1.0D-09, 8.9D-15, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.480098 1 O s 50 -0.462773 2 H s 73 -0.462773 3 H s 4 0.365725 1 O s 49 -0.353307 2 H s 72 -0.353307 3 H s 14 -0.191567 1 O pz 2 0.150961 1 O s - + Vector 7 Occ=0.000000D+00 E= 1.513959D-02 - MO Center= -4.7D-09, -1.0D-10, -7.7D-01, r^2= 1.5D+01 + MO Center= -2.5D-09, -1.9D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.630672 2 H s 73 -2.630672 3 H s 49 0.801623 2 H s 72 -0.801623 3 H s 15 -0.643579 1 O px 12 -0.340656 1 O px 48 0.158251 2 H s 71 -0.158251 3 H s - + Vector 8 Occ=0.000000D+00 E= 6.599518D-02 - MO Center= 9.0D-09, -1.1D-09, -6.6D-02, r^2= 1.4D+01 + MO Center= 1.1D-08, 9.7D-16, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.389489 1 O s 49 -2.124195 2 H s @@ -1762,16 +1888,16 @@ TDDFT h2o BP86/aug-cc-pVTZ 17 -1.132979 1 O pz 50 -1.022097 2 H s 73 -1.022097 3 H s 57 0.685721 2 H px 80 -0.685721 3 H px 59 -0.542294 2 H pz - + Vector 9 Occ=0.000000D+00 E= 9.419781D-02 - MO Center= -6.1D-11, 1.7D-09, 3.5D-01, r^2= 7.1D+00 + MO Center= 3.4D-12, -1.3D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494151 1 O py 58 -0.309476 2 H py 81 -0.309476 3 H py - + Vector 10 Occ=0.000000D+00 E= 9.887826D-02 - MO Center= -3.3D-08, 4.5D-10, 1.6D-01, r^2= 8.2D+00 + MO Center= -1.2D-08, 8.7D-15, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.460017 1 O pz 49 0.566798 2 H s @@ -1779,9 +1905,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 73 -0.362042 3 H s 59 -0.310915 2 H pz 82 -0.310915 3 H pz 57 0.283761 2 H px 80 -0.283761 3 H px 5 0.280149 1 O s - + Vector 11 Occ=0.000000D+00 E= 1.008637D-01 - MO Center= 2.7D-08, 2.8D-11, -8.2D-01, r^2= 1.1D+01 + MO Center= 2.6D-09, 4.5D-15, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.904173 2 H s 73 -2.904173 3 H s @@ -1789,9 +1915,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 15 -1.562911 1 O px 57 -0.924350 2 H px 80 -0.924350 3 H px 59 0.910874 2 H pz 82 -0.910874 3 H pz 12 -0.546783 1 O px - + Vector 12 Occ=0.000000D+00 E= 1.477860D-01 - MO Center= 5.8D-09, 2.3D-10, 6.4D-01, r^2= 8.7D+00 + MO Center= 5.0D-09, -1.6D-16, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.206731 1 O px 49 -2.833380 2 H s @@ -1799,9 +1925,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 73 2.151478 3 H s 12 1.389496 1 O px 48 -0.940257 2 H s 71 0.940257 3 H s 31 0.579424 1 O d 1 - + Vector 13 Occ=0.000000D+00 E= 1.680165D-01 - MO Center= 5.5D-09, -1.2D-10, -1.8D-01, r^2= 6.2D+00 + MO Center= 5.0D-09, 3.7D-15, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.438152 1 O s 49 -1.647014 2 H s @@ -1809,9 +1935,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 82 -0.987626 3 H pz 57 -0.612032 2 H px 80 0.612032 3 H px 17 0.458287 1 O pz 4 0.442469 1 O s 30 -0.424069 1 O d 0 - + Vector 14 Occ=0.000000D+00 E= 1.910792D-01 - MO Center= 8.7D-10, -1.9D-10, -5.0D-01, r^2= 5.9D+00 + MO Center= 6.5D-10, -7.8D-15, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582360 2 H py 81 -1.582360 3 H py @@ -1819,9 +1945,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 78 -0.230555 3 H py 65 -0.185192 2 H d -2 88 -0.185192 3 H d -2 66 0.167067 2 H d -1 89 -0.167067 3 H d -1 - + Vector 15 Occ=0.000000D+00 E= 2.138588D-01 - MO Center= -9.5D-10, -8.2D-09, -2.7D-01, r^2= 6.4D+00 + MO Center= -7.7D-10, -1.8D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984206 1 O py 58 -1.722279 2 H py @@ -1829,19 +1955,19 @@ TDDFT h2o BP86/aug-cc-pVTZ 29 -0.395484 1 O d -1 55 -0.271924 2 H py 78 -0.271924 3 H py 65 0.247016 2 H d -2 88 -0.247016 3 H d -2 - + Vector 16 Occ=0.000000D+00 E= 2.157235D-01 - MO Center= -6.2D-09, 7.6D-09, 2.3D-01, r^2= 6.8D+00 + MO Center= -6.9D-09, 9.5D-15, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579372 1 O s 49 -3.853227 2 H s + 5 7.579371 1 O s 49 -3.853227 2 H s 72 -3.853227 3 H s 17 -2.513391 1 O pz 14 -2.002301 1 O pz 4 1.473712 1 O s 48 -1.078325 2 H s 71 -1.078325 3 H s 59 0.634325 2 H pz 82 0.634326 3 H pz - + Vector 17 Occ=0.000000D+00 E= 3.080045D-01 - MO Center= -8.3D-08, -1.1D-11, -3.1D-01, r^2= 8.0D+00 + MO Center= -7.8D-08, 8.9D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.031830 2 H px 80 4.031831 3 H px @@ -1849,9 +1975,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 72 3.162556 3 H s 59 1.762655 2 H pz 82 -1.762654 3 H pz 12 -1.197847 1 O px 50 0.835350 2 H s 73 -0.835350 3 H s - + Vector 18 Occ=0.000000D+00 E= 3.127968D-01 - MO Center= 1.1D-07, 1.9D-11, -8.2D-01, r^2= 8.0D+00 + MO Center= 1.2D-07, 1.6D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.720222 1 O s 49 -4.883872 2 H s @@ -1859,9 +1985,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 57 2.086532 2 H px 80 -2.086531 3 H px 59 -1.791161 2 H pz 82 -1.791161 3 H pz 50 -0.752216 2 H s 73 -0.752217 3 H s - + Vector 19 Occ=0.000000D+00 E= 3.248310D-01 - MO Center= -2.8D-08, 2.1D-11, -9.1D-01, r^2= 7.4D+00 + MO Center= -4.3D-08, 3.2D-15, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.813608 2 H s 72 -7.813608 3 H s @@ -1869,9 +1995,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 2.158704 2 H pz 82 -2.158704 3 H pz 50 2.016088 2 H s 73 -2.016088 3 H s 15 -1.959345 1 O px 12 -1.657984 1 O px - + Vector 20 Occ=0.000000D+00 E= 4.552613D-01 - MO Center= 1.2D-08, 1.3D-10, 2.2D-01, r^2= 6.2D+00 + MO Center= 1.2D-08, 8.1D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.671425 2 H s 72 -9.671425 3 H s @@ -1879,9 +2005,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 57 -2.461718 2 H px 80 -2.461718 3 H px 31 -1.960879 1 O d 1 48 1.921414 2 H s 71 -1.921414 3 H s 50 1.500308 2 H s - + Vector 21 Occ=0.000000D+00 E= 4.950364D-01 - MO Center= -6.1D-09, 2.4D-11, -6.4D-01, r^2= 4.1D+00 + MO Center= -5.2D-09, 3.5D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.946074 1 O s 49 -4.428599 2 H s @@ -1889,9 +2015,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 32 1.195059 1 O d 2 59 -1.121207 2 H pz 82 -1.121207 3 H pz 17 -0.930028 1 O pz 30 -0.898837 1 O d 0 14 0.868119 1 O pz - + Vector 22 Occ=0.000000D+00 E= 5.450725D-01 - MO Center= -4.5D-09, -7.1D-11, 2.9D-01, r^2= 4.2D+00 + MO Center= -4.1D-09, 3.8D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.134191 1 O s 49 -1.987888 2 H s @@ -1899,79 +2025,79 @@ TDDFT h2o BP86/aug-cc-pVTZ 17 -1.890991 1 O pz 30 1.609738 1 O d 0 59 1.011979 2 H pz 82 1.011979 3 H pz 4 0.987541 1 O s 57 0.610797 2 H px - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277381948423 0.000000000000 0.000000000890 - 0.000000000000 6.502988861012 0.000000000000 - 0.000000000890 0.000000000000 4.225606912589 - + 2.277381946144 0.000000000000 0.000000000830 + 0.000000000000 6.502988860313 0.000000000000 + 0.000000000830 0.000000000000 4.225606914170 + 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 -0.711178 -0.359297 -0.359297 0.007416 - + 2 2 0 0 -3.365545 -3.779172 -3.779172 4.192798 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 2 0 2 0 -5.847559 -2.923779 -2.923779 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.850198 -3.442887 -3.442887 2.035576 - + Line search: - step= 1.00 grad=-7.7D-09 hess= 3.8D-09 energy= -76.466099 mode=accept + step= 1.00 grad=-7.7D-09 hess= 3.7D-09 energy= -76.466099 mode=accept new step= 1.00 predicted energy= -76.466099 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11976769 + 1 O 8.0000 -0.00000000 0.00000000 0.11976769 2 H 1.0000 0.76619295 0.00000000 -0.47710849 3 H 1.0000 -0.76619295 0.00000000 -0.47710849 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.0628555818 + Effective nuclear repulsion energy (a.u.) 9.0628555824 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000015 0.0000000000 0.0074162813 - - + -0.0000000014 0.0000000000 0.0074162787 + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1985,17 +2111,79 @@ TDDFT h2o BP86/aug-cc-pVTZ The DFT is already converged - Total DFT energy = -76.466098792503 + Total DFT energy = -76.466098792522 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 10.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + NWChem DFT Gradient Module -------------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + charge = 0.00 wavefunction = closed shell @@ -2006,21 +2194,21 @@ TDDFT h2o BP86/aug-cc-pVTZ atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.226328 0.000000 0.000000 0.000006 - 2 H 1.447895 0.000000 -0.901604 0.000002 0.000000 -0.000003 - 3 H -1.447895 0.000000 -0.901604 -0.000002 0.000000 -0.000003 - + 1 O -0.000000 0.000000 0.226328 0.000000 0.000000 0.000006 + 2 H 1.447895 0.000000 -0.901604 0.000002 -0.000000 -0.000003 + 3 H -1.447895 0.000000 -0.901604 -0.000002 -0.000000 -0.000003 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 4.52 | + | CPU | 0.00 | 0.13 | ---------------------------------------- - | WALL | 0.01 | 5.46 | + | WALL | 0.00 | 0.20 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 51.6 +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 39.4 ok ok ok ok @@ -2029,13 +2217,13 @@ TDDFT h2o BP86/aug-cc-pVTZ -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97124 0.00000 2 Stretch 1 3 0.97124 0.00000 - 3 Bend 2 1 3 104.16171 0.00000 - + 3 Bend 2 1 3 104.16171 -0.00000 + ---------------------- Optimization converged @@ -2044,7 +2232,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 51.6 +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 39.4 ok ok ok ok @@ -2053,58 +2241,58 @@ TDDFT h2o BP86/aug-cc-pVTZ -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97124 0.00000 2 Stretch 1 3 0.97124 0.00000 - 3 Bend 2 1 3 104.16171 0.00000 - - - + 3 Bend 2 1 3 104.16171 -0.00000 + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11976769 + 1 O 8.0000 -0.00000000 0.00000000 0.11976769 2 H 1.0000 0.76619295 0.00000000 -0.47710849 3 H 1.0000 -0.76619295 0.00000000 -0.47710849 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.0628555818 + Effective nuclear repulsion energy (a.u.) 9.0628555824 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000015 0.0000000000 0.0074162813 - - + -0.0000000014 0.0000000000 0.0074162787 + + 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 0.97124 0.00592 2 Stretch 1 3 0.97124 0.00592 3 Bend 2 1 3 104.16171 0.42157 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2131,35 +2319,35 @@ TDDFT h2o BP86/aug-cc-pVTZ - Task times cpu: 45.2s wall: 51.4s - - + Task times cpu: 4.6s wall: 11.3s + + NWChem Input Module ------------------- - - - + + + Raman Analysis -------------- - - - + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Analytic Hessian ----------------------- - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2171,7 +2359,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2190,13 +2378,13 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -2204,12 +2392,12 @@ TDDFT h2o BP86/aug-cc-pVTZ Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 13.0 590 + O 0.60 70 13.0 590 + H 0.35 60 16.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2224,7 +2412,7 @@ TDDFT h2o BP86/aug-cc-pVTZ dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -2238,152 +2426,158 @@ TDDFT h2o BP86/aug-cc-pVTZ TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 45.3 - Time prior to 1st pass: 45.3 + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.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 = 411528200 + Grid integrated density: 10.000000479657 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12956352 + Heap Space remaining (MW): 13.07 13066948 Stack Space remaining (MW): 13.11 13106604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660924941 -8.55D+01 5.93D-07 3.41D-09 46.8 - d= 0,ls=0.0,diis 2 -76.4660924933 8.27D-10 3.47D-07 1.33D-08 48.3 - d= 0,ls=0.0,diis 3 -76.4660924944 -1.10D-09 1.59D-08 1.21D-11 49.8 + d= 0,ls=0.0,diis 1 -76.4660937338 -8.55D+01 5.94D-07 3.53D-09 12.2 + Grid integrated density: 10.000000479664 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4660937330 8.49D-10 3.53D-07 1.36D-08 12.3 + Grid integrated density: 10.000000479658 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4660937341 -1.12D-09 1.68D-08 1.46D-11 12.4 - Total DFT energy = -76.466092494365 - One electron energy = -122.762568931275 - Coulomb energy = 46.545731008898 - Exchange-Corr. energy = -9.312110153772 - Nuclear repulsion energy = 9.062855581784 + Total DFT energy = -76.466093734077 + One electron energy = -122.762568253735 + Coulomb energy = 46.545730200176 + Exchange-Corr. energy = -9.312111262870 + Nuclear repulsion energy = 9.062855582352 - Numeric. integr. density = 10.000000002021 - - Total iterative time = 4.5s + Numeric. integr. density = 10.000000479658 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878177D+01 - MO Center= -1.1D-10, -2.7D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.0D-10, -4.6D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974032 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.312562D-01 - MO Center= -2.2D-10, 3.7D-12, -8.4D-02, r^2= 5.0D-01 + MO Center= -2.0D-10, -5.8D-16, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482524 1 O s 4 0.280683 1 O s - - Vector 3 Occ=2.000000D+00 E=-4.837557D-01 - MO Center= 8.9D-11, 7.0D-14, -9.6D-02, r^2= 7.8D-01 + + Vector 3 Occ=2.000000D+00 E=-4.837559D-01 + MO Center= 8.6D-11, 1.4D-16, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325127 1 O px 6 0.301018 1 O px 48 0.226259 2 H s 71 -0.226259 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.468834D-01 - MO Center= -8.1D-11, 4.8D-12, 1.8D-01, r^2= 7.5D-01 + + Vector 4 Occ=2.000000D+00 E=-3.468836D-01 + MO Center= -7.8D-11, -6.4D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359429 1 O pz 4 0.345274 1 O s 8 0.320068 1 O pz 14 0.206033 1 O pz 2 0.200244 1 O s 48 -0.175438 2 H s 71 -0.175438 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.695736D-01 - MO Center= -1.2D-10, -1.1D-11, 7.3D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-2.695731D-01 + MO Center= -1.1D-10, 3.3D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428225 1 O py 7 0.365057 1 O py 13 0.324368 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.237113D-02 - MO Center= 9.9D-10, -8.5D-11, -7.7D-01, r^2= 7.3D+00 + + Vector 6 Occ=0.000000D+00 E=-3.237033D-02 + MO Center= 9.6D-10, 1.5D-14, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.481394 1 O s 50 -0.462949 2 H s - 73 -0.462949 3 H s 4 0.366227 1 O s - 49 -0.353909 2 H s 72 -0.353909 3 H s - 14 -0.191736 1 O pz 2 0.150945 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.509566D-02 - MO Center= -3.0D-09, -3.3D-12, -7.7D-01, r^2= 1.5D+01 + 5 0.481211 1 O s 50 -0.462923 2 H s + 73 -0.462923 3 H s 4 0.366160 1 O s + 49 -0.353826 2 H s 72 -0.353826 3 H s + 14 -0.191714 1 O pz 2 0.150948 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.510148D-02 + MO Center= -2.8D-09, -3.0D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.633144 2 H s 73 -2.633144 3 H s - 49 0.805015 2 H s 72 -0.805015 3 H s - 15 -0.645808 1 O px 12 -0.342008 1 O px - 48 0.158955 2 H s 71 -0.158955 3 H s - - Vector 8 Occ=0.000000D+00 E= 6.596699D-02 - MO Center= 1.1D-08, 8.0D-12, -6.7D-02, r^2= 1.4D+01 + 50 2.632882 2 H s 73 -2.632882 3 H s + 49 0.804699 2 H s 72 -0.804699 3 H s + 15 -0.645610 1 O px 12 -0.341913 1 O px + 48 0.158909 2 H s 71 -0.158909 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.597078D-02 + MO Center= 1.1D-08, -2.6D-14, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.391413 1 O s 49 -2.125060 2 H s - 72 -2.125060 3 H s 4 1.367710 1 O s - 17 -1.132810 1 O pz 50 -1.022267 2 H s - 73 -1.022267 3 H s 57 0.686017 2 H px - 80 -0.686017 3 H px 59 -0.542587 2 H pz - + 5 5.391161 1 O s 49 -2.124947 2 H s + 72 -2.124947 3 H s 4 1.367597 1 O s + 17 -1.132829 1 O pz 50 -1.022246 2 H s + 73 -1.022246 3 H s 57 0.685980 2 H px + 80 -0.685980 3 H px 59 -0.542549 2 H pz + Vector 9 Occ=0.000000D+00 E= 9.419700D-02 - MO Center= -9.4D-12, 1.5D-10, 3.5D-01, r^2= 7.1D+00 + MO Center= 3.4D-11, -1.7D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494142 1 O py 58 -0.309468 2 H py 81 -0.309468 3 H py - - Vector 10 Occ=0.000000D+00 E= 9.887440D-02 - MO Center= -1.3D-08, -3.2D-10, 1.6D-01, r^2= 8.2D+00 + + Vector 10 Occ=0.000000D+00 E= 9.887477D-02 + MO Center= -1.2D-08, 2.0D-14, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.460227 1 O pz 49 0.566970 2 H s - 72 0.566970 3 H s 50 -0.361787 2 H s - 73 -0.361787 3 H s 59 -0.310837 2 H pz - 82 -0.310837 3 H pz 57 0.283645 2 H px - 80 -0.283645 3 H px 5 0.279397 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.008120D-01 - MO Center= 2.6D-09, 2.7D-13, -8.2D-01, r^2= 1.1D+01 + 17 1.460199 1 O pz 49 0.566946 2 H s + 72 0.566946 3 H s 50 -0.361819 2 H s + 73 -0.361819 3 H s 59 -0.310846 2 H pz + 82 -0.310846 3 H pz 57 0.283661 2 H px + 80 -0.283661 3 H px 5 0.279495 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.008174D-01 + MO Center= 3.0D-09, -1.6D-15, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.904870 2 H s 73 -2.904870 3 H s - 49 2.127572 2 H s 72 -2.127572 3 H s - 15 -1.565803 1 O px 57 -0.924719 2 H px - 80 -0.924719 3 H px 59 0.911515 2 H pz - 82 -0.911515 3 H pz 12 -0.548585 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.477602D-01 - MO Center= 5.1D-09, -5.3D-11, 6.4D-01, r^2= 8.7D+00 + 50 2.904889 2 H s 73 -2.904889 3 H s + 49 2.127309 2 H s 72 -2.127308 3 H s + 15 -1.565622 1 O px 57 -0.924674 2 H px + 80 -0.924674 3 H px 59 0.911474 2 H pz + 82 -0.911474 3 H pz 12 -0.548486 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477617D-01 + MO Center= 4.9D-09, -9.5D-15, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206137 1 O px 49 -2.833342 2 H s - 72 2.833342 3 H s 50 -2.149102 2 H s - 73 2.149102 3 H s 12 1.389795 1 O px - 48 -0.940442 2 H s 71 0.940442 3 H s - 31 0.579437 1 O d 1 - - Vector 13 Occ=0.000000D+00 E= 1.680148D-01 - MO Center= 5.3D-09, 5.8D-11, -1.8D-01, r^2= 6.2D+00 + 15 3.206202 1 O px 49 -2.833377 2 H s + 72 2.833377 3 H s 50 -2.149292 2 H s + 73 2.149292 3 H s 12 1.389797 1 O px + 48 -0.940441 2 H s 71 0.940441 3 H s + 31 0.579443 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680150D-01 + MO Center= 5.0D-09, 5.7D-15, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.438628 1 O s 49 -1.647344 2 H s - 72 -1.647344 3 H s 59 -0.987614 2 H pz - 82 -0.987614 3 H pz 57 -0.611981 2 H px - 80 0.611981 3 H px 17 0.458137 1 O pz - 4 0.442679 1 O s 30 -0.424050 1 O d 0 - + 5 3.438568 1 O s 49 -1.647301 2 H s + 72 -1.647301 3 H s 59 -0.987616 2 H pz + 82 -0.987616 3 H pz 57 -0.611987 2 H px + 80 0.611987 3 H px 17 0.458156 1 O pz + 4 0.442651 1 O s 30 -0.424052 1 O d 0 + Vector 14 Occ=0.000000D+00 E= 1.910788D-01 - MO Center= 7.8D-10, 4.7D-11, -5.0D-01, r^2= 5.9D+00 + MO Center= 6.8D-10, 1.6D-14, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582359 2 H py 81 -1.582359 3 H py @@ -2391,134 +2585,134 @@ TDDFT h2o BP86/aug-cc-pVTZ 78 -0.230555 3 H py 65 -0.185192 2 H d -2 88 -0.185192 3 H d -2 66 0.167066 2 H d -1 89 -0.167066 3 H d -1 - + Vector 15 Occ=0.000000D+00 E= 2.138581D-01 - MO Center= -9.0D-10, 6.8D-10, -2.7D-01, r^2= 6.4D+00 + MO Center= -8.3D-10, -3.2D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984210 1 O py 58 -1.722278 2 H py - 81 -1.722278 3 H py 13 1.488935 1 O py + 81 -1.722278 3 H py 13 1.488936 1 O py 29 -0.395482 1 O d -1 55 -0.271923 2 H py 78 -0.271923 3 H py 65 0.247015 2 H d -2 88 -0.247015 3 H d -2 - - Vector 16 Occ=0.000000D+00 E= 2.157182D-01 - MO Center= -6.7D-09, -5.3D-10, 2.3D-01, r^2= 6.8D+00 + + Vector 16 Occ=0.000000D+00 E= 2.157187D-01 + MO Center= -6.8D-09, 3.3D-14, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579737 1 O s 49 -3.853565 2 H s - 72 -3.853565 3 H s 17 -2.513453 1 O pz - 14 -2.002379 1 O pz 4 1.474124 1 O s - 48 -1.078351 2 H s 71 -1.078351 3 H s - 59 0.634250 2 H pz 82 0.634250 3 H pz - - Vector 17 Occ=0.000000D+00 E= 3.080008D-01 - MO Center= -8.4D-08, 4.9D-12, -3.1D-01, r^2= 8.0D+00 + 5 7.579706 1 O s 49 -3.853530 2 H s + 72 -3.853530 3 H s 17 -2.513447 1 O pz + 14 -2.002370 1 O pz 4 1.474079 1 O s + 48 -1.078348 2 H s 71 -1.078348 3 H s + 59 0.634257 2 H pz 82 0.634257 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.080011D-01 + MO Center= -7.8D-08, -2.4D-15, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.030204 2 H px 80 4.030205 3 H px - 15 -3.421382 1 O px 49 -3.158274 2 H s - 72 3.158276 3 H s 59 1.763771 2 H pz - 82 -1.763771 3 H pz 12 -1.198876 1 O px - 50 0.836072 2 H s 73 -0.836072 3 H s - - Vector 18 Occ=0.000000D+00 E= 3.127818D-01 - MO Center= 1.2D-07, 4.7D-12, -8.2D-01, r^2= 8.0D+00 + 57 4.030250 2 H px 80 4.030250 3 H px + 15 -3.421354 1 O px 49 -3.158399 2 H s + 72 3.158400 3 H s 59 1.763740 2 H pz + 82 -1.763739 3 H pz 12 -1.198840 1 O px + 50 0.836049 2 H s 73 -0.836048 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.127834D-01 + MO Center= 1.2D-07, -1.7D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.719547 1 O s 49 -4.883678 2 H s - 72 -4.883677 3 H s 4 4.138463 1 O s - 57 2.086512 2 H px 80 -2.086510 3 H px - 59 -1.791194 2 H pz 82 -1.791194 3 H pz - 50 -0.752091 2 H s 73 -0.752091 3 H s - - Vector 19 Occ=0.000000D+00 E= 3.248071D-01 - MO Center= -3.7D-08, -5.2D-12, -9.0D-01, r^2= 7.4D+00 + 5 8.719631 1 O s 49 -4.883703 2 H s + 72 -4.883702 3 H s 4 4.138448 1 O s + 57 2.086515 2 H px 80 -2.086513 3 H px + 59 -1.791191 2 H pz 82 -1.791191 3 H pz + 50 -0.752107 2 H s 73 -0.752107 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.248087D-01 + MO Center= -4.3D-08, -2.6D-16, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.816029 2 H s 72 -7.816029 3 H s - 57 -3.004510 2 H px 80 -3.004510 3 H px - 59 2.157839 2 H pz 82 -2.157839 3 H pz - 50 2.014907 2 H s 73 -2.014907 3 H s - 15 -1.957354 1 O px 12 -1.657851 1 O px - - Vector 20 Occ=0.000000D+00 E= 4.552484D-01 - MO Center= 1.2D-08, 1.9D-13, 2.2D-01, r^2= 6.2D+00 + 49 7.815974 2 H s 72 -7.815974 3 H s + 57 -3.004450 2 H px 80 -3.004450 3 H px + 59 2.157867 2 H pz 82 -2.157867 3 H pz + 50 2.014993 2 H s 73 -2.014993 3 H s + 15 -1.957433 1 O px 12 -1.657859 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552488D-01 + MO Center= 1.2D-08, -2.6D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.670633 2 H s 72 -9.670633 3 H s - 12 -3.628126 1 O px 15 -3.030710 1 O px - 57 -2.461533 2 H px 80 -2.461533 3 H px - 31 -1.960931 1 O d 1 48 1.921420 2 H s - 71 -1.921420 3 H s 50 1.499638 2 H s - - Vector 21 Occ=0.000000D+00 E= 4.950339D-01 - MO Center= -6.1D-09, 2.9D-12, -6.4D-01, r^2= 4.1D+00 + 49 9.670668 2 H s 72 -9.670668 3 H s + 12 -3.628129 1 O px 15 -3.030737 1 O px + 57 -2.461541 2 H px 80 -2.461541 3 H px + 31 -1.960929 1 O d 1 48 1.921420 2 H s + 71 -1.921420 3 H s 50 1.499668 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950341D-01 + MO Center= -5.2D-09, -1.0D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945897 1 O s 49 -4.428543 2 H s - 72 -4.428543 3 H s 4 1.573254 1 O s - 32 1.195068 1 O d 2 59 -1.121165 2 H pz - 82 -1.121165 3 H pz 17 -0.930025 1 O pz - 30 -0.898818 1 O d 0 14 0.868065 1 O pz - + 5 6.945922 1 O s 49 -4.428551 2 H s + 72 -4.428551 3 H s 4 1.573247 1 O s + 32 1.195066 1 O d 2 59 -1.121170 2 H pz + 82 -1.121170 3 H pz 17 -0.930026 1 O pz + 30 -0.898820 1 O d 0 14 0.868072 1 O pz + Vector 22 Occ=0.000000D+00 E= 5.450711D-01 - MO Center= -4.2D-09, -1.3D-11, 2.9D-01, r^2= 4.2D+00 + MO Center= -4.0D-09, -2.7D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.134059 1 O s 49 -1.987817 2 H s - 72 -1.987817 3 H s 14 -1.955360 1 O pz - 17 -1.890979 1 O pz 30 1.609753 1 O d 0 - 59 1.012002 2 H pz 82 1.012002 3 H pz - 4 0.987503 1 O s 57 0.610790 2 H px - + 5 3.134074 1 O s 49 -1.987825 2 H s + 72 -1.987825 3 H s 14 -1.955361 1 O pz + 17 -1.890981 1 O pz 30 1.609752 1 O d 0 + 59 1.012000 2 H pz 82 1.012000 3 H pz + 4 0.987507 1 O s 57 0.610791 2 H px + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277381948423 0.000000000000 0.000000000890 - 0.000000000000 6.502988861012 0.000000000000 - 0.000000000890 0.000000000000 4.225606912589 - + 2.277381946144 0.000000000000 0.000000000830 + 0.000000000000 6.502988860313 0.000000000000 + 0.000000000830 0.000000000000 4.225606914170 + 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 -0.711192 -0.359304 -0.359304 0.007416 - + 2 2 0 0 -3.365482 -3.779140 -3.779140 4.192798 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.847499 -2.923750 -2.923750 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 -5.847502 -2.923751 -2.923751 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.850140 -3.442858 -3.442858 2.035576 + + + HESSIAN: the one electron contributions are done in 0.2s - HESSIAN: the one electron contributions are done in 0.8s + HESSIAN: 2-el 1st deriv. term done in 0.3s - HESSIAN: 2-el 1st deriv. term done in 3.2s - - - HESSIAN: 2-el 2nd deriv. term done in 25.6s + HESSIAN: 2-el 2nd deriv. term done in 1.0s stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_4.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_4.fd_ddipole - HESSIAN: the two electron contributions are done in 48.3s + HESSIAN: the two electron contributions are done in 2.3s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -2529,7 +2723,9 @@ TDDFT h2o BP86/aug-cc-pVTZ max iterations = 50 max subspace = 90 - SCF residual: 1.424591187421406E-006 + Grid integrated density: 10.000000479659 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.247601476070450E-006 Iterative solution of linear equations @@ -2538,15 +2734,15 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 121.2 + Start time 43.7 iter nsub residual time ---- ------ -------- --------- - 1 9 1.46D-01 133.6 - 2 18 7.06D-02 146.1 - 3 27 1.62D-03 158.4 - 4 36 7.04D-05 170.9 + 1 9 1.46D-01 44.1 + 2 18 7.72D-02 44.5 + 3 27 1.25D-03 44.9 + 4 36 6.19D-05 45.2 HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_4.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_4.fd_ddipole @@ -2556,36 +2752,36 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = -0.4614 [ -2.2161] + d_dipole_x/ = -0.4614 [ -2.2160] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.2307 [ 1.1080] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0659 [ 0.3165] d_dipole_x/ = 0.2307 [ 1.1080] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = -0.0659 [ -0.3165] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = -0.6305 [ -3.0286] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.3153 [ 1.5142] + d_dipole_y/ = -0.6306 [ -3.0288] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.3153 [ 1.5143] d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.3153 [ 1.5142] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.3153 [ 1.5143] + 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/ = -0.3178 [ -1.5266] - d_dipole_z/ = 0.0841 [ 0.4041] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.3178 [ -1.5264] + d_dipole_z/ = 0.0842 [ 0.4042] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.1589 [ 0.7632] - d_dipole_z/ = -0.0841 [ -0.4041] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0842 [ -0.4042] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.1589 [ 0.7632] @@ -2593,37 +2789,37 @@ Iterative solution of linear equations Performance information ----------------------- - Timer overhead = 3.00D-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 91. 93. 97. 1.19E+2 1.19E+2 1.19E+2 1.19E+2 0.0 0.0 0.0 -hess: int 1 1 1 0.21 0.24 0.28 0.74 0.74 0.74 0.74 0.0 0.0 0.0 -hess: nuc 1 1 1 0.0 0.0 0.0 1.91E-6 1.91E-6 1.91E-6 1.91E-6 0.0 0.0 0.0 -hess: int 1 1 1 35. 37. 38. 48. 48. 48. 48. 0.0 0.0 0.0 -hess: cph 1 1 1 51. 52. 54. 65. 65. 65. 65. 0.0 0.0 0.0 +hess: tot 1 1 1 4.1 4.6 5.0 5.8 5.8 5.8 5.8 0.0 0.0 0.0 +hess: int 1 1 1 3.70E-2 0.10 0.15 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +hess: nuc 1 1 1 0.0 3.12E-5 1.00E-3 1.91E-6 5.10E-5 1.59E-4 1.59E-4 0.0 0.0 0.0 +hess: int 1 1 1 1.5 1.7 1.9 2.3 2.3 2.3 2.3 0.0 0.0 0.0 +hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 2.4 0.0 0.0 0.0 The average no. of pstat calls per process was 5.00D+00 - with a timing overhead of 1.50D-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 -2.1267422D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01 + O 1 -1.9804335D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01 H 2 1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 H 3 -1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -2638,15 +2834,15 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 3.93638D+01 - 2 1.56554D-08 -6.29611D-02 - 3 1.25164D-08 -3.24221D-08 2.63943D+01 - 4 -7.85208D+01 -1.55923D-09 4.65814D+01 3.42534D+02 - 5 2.14585D-09 -6.71311D-04 5.51181D-10 -2.01911D-08 -1.04375D-02 - 6 6.11684D+01 3.19851D-09 -5.26966D+01 -2.14634D+02 -3.49125D-09 1.99873D+02 - 7 -7.85208D+01 -2.68827D-09 -4.65814D+01 -2.97248D+01 4.47130D-09 -2.90549D+01 3.42534D+02 - 8 9.41579D-10 -6.71267D-04 6.47519D-10 -1.86796D-08 1.77511D-03 4.52810D-09 1.11090D-08 -1.04377D-02 - 9 -6.11684D+01 -2.10531D-10 -5.26966D+01 2.90567D+01 2.91800D-09 1.00493D+01 2.14634D+02 3.46124D-09 1.99873D+02 + 1 3.94309D+01 + 2 -2.68407D-10 -2.00812D-03 + 3 3.71298D-08 1.34823D-11 2.64661D+01 + 4 -7.85203D+01 -7.44094D-10 4.65806D+01 3.42529D+02 + 5 3.73041D-10 -7.71669D-04 5.97253D-10 -2.37530D-09 -1.01002D-02 + 6 6.11680D+01 1.52034D-09 -5.26954D+01 -2.14632D+02 -3.55435D-09 1.99873D+02 + 7 -7.85203D+01 -3.50546D-09 -4.65806D+01 -2.97200D+01 7.85085D-09 -2.90562D+01 3.42529D+02 + 8 3.78059D-10 -7.71630D-04 5.93557D-10 -2.39262D-09 1.79108D-03 -4.39584D-10 8.87307D-10 -1.01004D-02 + 9 -6.11680D+01 -1.27044D-09 -5.26954D+01 2.90576D+01 2.85704D-09 1.00487D+01 2.14632D+02 2.20192D-09 1.99873D+02 @@ -2657,31 +2853,31 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. 1 2 3 4 5 6 - Frequency -40.79 -38.26 -37.04 -18.33 -17.96 -15.12 + Frequency -17.73 -16.75 -14.98 -6.94 15.66 16.80 - 1 0.00000 0.00426 -0.24074 -0.00117 0.00000 0.00000 - 2 -0.25000 0.00000 0.00000 0.00000 0.00000 0.00437 - 3 0.00000 -0.23560 -0.00417 -0.00100 0.00000 0.00000 - 4 0.00000 0.00449 -0.14766 -0.43358 0.00000 0.00000 - 5 -0.01231 0.00000 0.00000 -0.00001 0.70434 -0.70427 - 6 0.00000 -0.23528 0.11528 -0.55607 -0.00001 0.00000 - 7 0.00000 0.00442 -0.14766 -0.43358 0.00000 0.00000 - 8 -0.01231 0.00000 0.00000 0.00001 -0.70437 -0.70423 - 9 0.00000 -0.23577 -0.12361 0.55407 0.00001 0.00000 + 1 0.00000 -0.00253 -0.00000 -0.00000 0.00838 -0.24062 + 2 -0.00000 0.00000 0.04149 -0.24657 -0.00000 0.00000 + 3 -0.00000 -0.00161 -0.00000 -0.00000 -0.23548 -0.00819 + 4 0.00000 0.43125 -0.00000 -0.00000 0.00240 -0.15439 + 5 -0.70434 0.00000 0.69460 0.11689 -0.00000 -0.00000 + 6 0.00000 0.55523 -0.00000 0.00000 -0.24317 0.10251 + 7 0.00000 0.43125 -0.00000 -0.00000 0.00244 -0.15439 + 8 0.70437 0.00000 0.69457 0.11689 -0.00000 -0.00000 + 9 -0.00000 -0.55844 0.00000 -0.00000 -0.22787 -0.11888 7 8 9 - Frequency 1592.72 3680.50 3784.67 + Frequency 1592.76 3680.47 3784.68 - 1 0.00000 0.00000 -0.06742 - 2 0.00000 0.00000 0.00000 - 3 -0.06809 0.04855 0.00000 - 4 0.40884 0.57355 0.53507 - 5 0.00000 0.00000 0.00000 - 6 0.54054 -0.38529 -0.41682 - 7 -0.40884 -0.57356 0.53507 - 8 0.00000 0.00000 0.00000 - 9 0.54054 -0.38529 0.41683 + 1 0.00000 0.00000 -0.06743 + 2 0.00000 0.00000 -0.00000 + 3 -0.06813 0.04855 0.00000 + 4 0.40885 0.57355 0.53507 + 5 -0.00000 -0.00000 0.00000 + 6 0.54049 -0.38529 -0.41682 + 7 -0.40885 -0.57355 0.53507 + 8 -0.00000 -0.00000 0.00000 + 9 0.54049 -0.38529 0.41682 @@ -2689,15 +2885,15 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -40.794 || 0.000 -0.720 0.000 - 2 -38.263 || -0.001 0.000 0.000 - 3 -37.038 || -0.282 0.000 0.000 - 4 -18.326 || -1.310 0.000 0.000 - 5 -17.964 || 0.000 0.000 0.000 - 6 -15.115 || 0.000 2.146 0.000 - 7 1592.720 || 0.000 0.000 1.260 - 8 3680.501 || 0.000 0.000 0.199 - 9 3784.675 || 1.071 0.000 0.000 + 1 -17.726 || 0.000 0.000 -0.000 + 2 -16.753 || -1.314 -0.000 0.000 + 3 -14.981 || -0.000 1.978 -0.000 + 4 -6.943 || 0.000 1.101 -0.000 + 5 15.657 || 0.018 0.000 0.000 + 6 16.798 || -0.261 0.000 0.000 + 7 1592.760 || -0.000 0.000 1.259 + 8 3680.468 || 0.000 -0.000 0.199 + 9 3784.683 || 1.071 -0.000 0.000 ---------------------------------------------------------------------------- @@ -2708,25 +2904,25 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -40.794 || 0.022462 0.518 21.897 4.812 - 2 -38.263 || 0.000000 0.000 0.000 0.000 - 3 -37.038 || 0.003444 0.079 3.358 0.738 - 4 -18.326 || 0.074337 1.715 72.467 15.926 - 5 -17.964 || 0.000000 0.000 0.000 0.000 - 6 -15.115 || 0.199621 4.605 194.601 42.768 - 7 1592.720 || 0.068761 1.586 67.032 14.732 - 8 3680.501 || 0.001711 0.039 1.668 0.367 - 9 3784.675 || 0.049744 1.148 48.493 10.657 + 1 -17.726 || 0.000000 0.000 0.000 0.000 + 2 -16.753 || 0.074809 1.726 72.927 16.027 + 3 -14.981 || 0.169585 3.912 165.320 36.331 + 4 -6.943 || 0.052526 1.212 51.205 11.253 + 5 15.657 || 0.000014 0.000 0.014 0.003 + 6 16.798 || 0.002956 0.068 2.882 0.633 + 7 1592.760 || 0.068758 1.586 67.029 14.730 + 8 3680.468 || 0.001709 0.039 1.666 0.366 + 9 3784.683 || 0.049745 1.148 48.494 10.657 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:2.3111D-33 + Projected Nuclear Hessian trans-rot subspace norm:5.2000D-33 (should be close to zero!) -------------------------------------------------------- @@ -2736,25 +2932,25 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 3.94026D+01 - 2 -3.23220D-24 0.00000D+00 - 3 1.02842D-05 1.29288D-23 2.64281D+01 - 4 -7.84863D+01 8.45018D-24 4.65820D+01 3.42467D+02 - 5 -2.59038D-24 -1.05484D-19 6.68973D-24 4.00761D-24 0.00000D+00 - 6 6.11420D+01 -2.93745D-23 -5.26422D+01 -2.14576D+02 -1.80342D-23 1.99734D+02 - 7 -7.84862D+01 6.43824D-24 -4.65820D+01 -2.97925D+01 7.21369D-24 -2.90020D+01 3.42466D+02 - 8 -5.13047D-24 0.00000D+00 1.25747D-23 9.21750D-24 -2.10114D-19 -3.24616D-23 1.24236D-23 0.00000D+00 - 9 -6.11420D+01 -1.43100D-23 -5.26422D+01 2.90022D+01 -8.81674D-24 9.98278D+00 2.14576D+02 -1.72327D-23 1.99734D+02 + 1 3.94231D+01 + 2 -2.02013D-25 0.00000D+00 + 3 7.75760D-06 -3.47209D-26 2.64597D+01 + 4 -7.85271D+01 -2.01195D-25 4.65811D+01 3.42543D+02 + 5 -1.00597D-25 0.00000D+00 -1.00597D-25 2.00380D-25 0.00000D+00 + 6 6.11738D+01 0.00000D+00 -5.27052D+01 -2.14637D+02 0.00000D+00 1.99908D+02 + 7 -7.85270D+01 4.02390D-25 -4.65812D+01 -2.97061D+01 1.60304D-24 -2.90671D+01 3.42543D+02 + 8 -3.01792D-25 1.05484D-19 0.00000D+00 -1.65314D-24 0.00000D+00 -6.76284D-25 2.50476D-24 0.00000D+00 + 9 -6.11738D+01 -2.01195D-25 -5.27052D+01 2.90672D+01 4.00761D-25 1.00588D+01 2.14637D+02 0.00000D+00 1.99909D+02 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277381948423 0.000000000000 0.000000000890 - 0.000000000000 6.502988861012 0.000000000000 - 0.000000000890 0.000000000000 4.225606912589 + 2.277381946144 0.000000000000 0.000000000830 + 0.000000000000 6.502988860313 0.000000000000 + 0.000000000830 0.000000000000 4.225606914170 Rotational Constants -------------------- @@ -2766,9 +2962,9 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 12.939 kcal/mol ( 0.020620 au) - Thermal correction to Energy = 14.718 kcal/mol ( 0.023455 au) - Thermal correction to Enthalpy = 15.310 kcal/mol ( 0.024399 au) + Zero-Point correction to Energy = 12.943 kcal/mol ( 0.020627 au) + Thermal correction to Energy = 14.722 kcal/mol ( 0.023461 au) + Thermal correction to Enthalpy = 15.314 kcal/mol ( 0.024405 au) Total Entropy = 46.508 cal/mol-K - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) @@ -2789,31 +2985,31 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. 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 -0.04552 0.01756 0.00000 0.00000 0.00000 -0.23578 + 1 -0.04553 0.01757 0.00000 0.00000 0.00000 -0.23578 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 - 3 -0.08481 -0.21984 0.00000 0.00000 0.00000 0.00000 - 4 0.36714 -0.14164 0.00000 0.00000 0.00000 -0.23445 + 3 -0.08481 -0.21984 0.00000 0.00000 0.00000 -0.00000 + 4 0.36713 -0.14164 0.00000 0.00000 0.00000 -0.23446 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 0.44491 -0.42420 0.00000 0.00000 0.00000 0.00170 - 7 0.36714 -0.14164 0.00000 0.00000 0.00000 -0.23445 + 6 0.44491 -0.42421 0.00000 0.00000 0.00000 0.00169 + 7 0.36713 -0.14164 0.00000 0.00000 0.00000 -0.23446 8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 - 9 -0.61454 -0.01548 0.00000 0.00000 0.00000 -0.00171 + 9 -0.61454 -0.01547 0.00000 0.00000 0.00000 -0.00169 7 8 9 - P.Frequency 1591.50 3680.21 3783.86 + P.Frequency 1593.06 3680.51 3784.84 1 0.00000 0.00000 -0.06743 2 0.00000 0.00000 0.00000 - 3 -0.06813 0.04854 0.00000 - 4 0.40869 0.57366 0.53507 + 3 -0.06811 0.04856 0.00000 + 4 0.40888 0.57353 0.53507 5 0.00000 0.00000 0.00000 - 6 0.54061 -0.38514 -0.41683 - 7 -0.40869 -0.57366 0.53506 + 6 0.54048 -0.38532 -0.41683 + 7 -0.40888 -0.57353 0.53506 8 0.00000 0.00000 0.00000 - 9 0.54061 -0.38515 0.41682 + 9 0.54048 -0.38532 0.41682 @@ -2821,15 +3017,15 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -1.250 0.000 0.000 - 2 0.000 || 0.482 0.000 0.000 + 1 -0.000 || -1.250 0.000 -0.000 + 2 -0.000 || 0.482 -0.000 -0.000 3 0.000 || 0.000 -0.757 0.000 - 4 0.000 || 0.000 1.508 0.000 - 5 0.000 || 0.000 1.508 0.000 - 6 0.000 || -0.004 0.000 0.000 - 7 1591.503 || 0.000 0.000 1.260 - 8 3680.211 || 0.000 0.000 0.198 - 9 3783.859 || 1.071 0.000 0.000 + 4 0.000 || -0.000 1.508 -0.000 + 5 0.000 || -0.000 1.508 -0.000 + 6 0.000 || -0.004 0.000 -0.000 + 7 1593.056 || -0.000 0.000 1.259 + 8 3680.514 || 0.000 -0.000 0.199 + 9 3784.841 || 1.071 -0.000 -0.000 ---------------------------------------------------------------------------- @@ -2840,15 +3036,15 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.067704 1.562 66.001 14.505 - 2 0.000 || 0.010076 0.232 9.823 2.159 - 3 0.000 || 0.024856 0.573 24.231 5.325 - 4 0.000 || 0.098614 2.275 96.133 21.127 - 5 0.000 || 0.098614 2.275 96.133 21.127 + 1 -0.000 || 0.067702 1.562 66.000 14.504 + 2 -0.000 || 0.010077 0.232 9.824 2.159 + 3 0.000 || 0.024860 0.574 24.234 5.326 + 4 0.000 || 0.098626 2.275 96.145 21.129 + 5 0.000 || 0.098626 2.275 96.145 21.129 6 0.000 || 0.000001 0.000 0.001 0.000 - 7 1591.503 || 0.068767 1.587 67.037 14.733 - 8 3680.211 || 0.001705 0.039 1.662 0.365 - 9 3783.859 || 0.049744 1.148 48.493 10.657 + 7 1593.056 || 0.068757 1.586 67.027 14.730 + 8 3680.514 || 0.001710 0.039 1.667 0.366 + 9 3784.841 || 0.049744 1.148 48.493 10.657 ---------------------------------------------------------------------------- @@ -2859,26 +3055,58 @@ hess: cph 1 1 1 51. 52. 54. 65. 65. 65. 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_4.raman_0007-0009 (ii,rminfo(ii,1))=( 7, 0.00000000) - ramanpolfile=./h2o_raman_4.ramanpol_0001-1 + ramanpolfile= + ./h2o_raman_4.ramanpol_0001-1 + + + ramanpol_read: failed to open ./h2o_raman_4.ramanpol_0001-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2890,7 +3118,7 @@ Generating fname_raman3=./h2o_raman_4.raman_0007-0009 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2909,13 +3137,13 @@ Generating fname_raman3=./h2o_raman_4.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 @@ -2923,12 +3151,12 @@ Generating fname_raman3=./h2o_raman_4.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 13.0 590 + O 0.60 70 13.0 590 + H 0.35 60 16.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2943,7 +3171,7 @@ Generating fname_raman3=./h2o_raman_4.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 @@ -2957,271 +3185,282 @@ Generating fname_raman3=./h2o_raman_4.raman_0007-0009 TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 141.9 - Time prior to 1st pass: 141.9 + Time after variat. SCF: 16.7 + Time prior to 1st pass: 16.7 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.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 = 411527460 + Grid integrated density: 10.000000471598 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12956352 + Heap Space remaining (MW): 13.07 13067212 Stack Space remaining (MW): 13.11 13106452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660846415 -8.55D+01 4.44D-05 2.68D-05 143.4 - d= 0,ls=0.0,diis 2 -76.4660876229 -2.98D-06 1.10D-05 2.15D-06 144.8 - d= 0,ls=0.0,diis 3 -76.4660873239 2.99D-07 7.03D-06 4.56D-06 146.3 - d= 0,ls=0.0,diis 4 -76.4660877964 -4.72D-07 8.61D-07 9.05D-08 147.8 - d= 0,ls=0.0,diis 5 -76.4660878037 -7.29D-09 5.29D-08 9.90D-11 149.3 + d= 0,ls=0.0,diis 1 -76.4660857862 -8.55D+01 4.44D-05 2.67D-05 16.8 + Grid integrated density: 10.000000471778 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4660887664 -2.98D-06 1.10D-05 2.15D-06 16.9 + Grid integrated density: 10.000000471930 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4660885616 2.05D-07 7.03D-06 4.57D-06 16.9 + Grid integrated density: 10.000000471812 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4660889402 -3.79D-07 8.59D-07 9.01D-08 17.0 + Grid integrated density: 10.000000471825 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4660889475 -7.26D-09 5.28D-08 9.87D-11 17.1 - Total DFT energy = -76.466087803717 - One electron energy = -122.766074962987 - Coulomb energy = 46.548001609414 - Exchange-Corr. energy = -9.312284468585 - Nuclear repulsion energy = 9.064270018441 + Total DFT energy = -76.466088947475 + One electron energy = -122.766054924839 + Coulomb energy = 46.547992159292 + Exchange-Corr. energy = -9.312284506302 + Nuclear repulsion energy = 9.064258324374 - Numeric. integr. density = 9.999999992399 - - Total iterative time = 7.4s + Numeric. integr. density = 10.000000471825 + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878156D+01 - MO Center= 7.8D-11, -2.9D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= 3.9D-11, -1.1D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974039 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.310549D-01 - MO Center= 1.5D-09, 3.7D-12, -8.4D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.310544D-01 + MO Center= 1.1D-09, 3.3D-16, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482679 1 O s 4 0.280803 1 O s - - Vector 3 Occ=2.000000D+00 E=-4.846473D-01 - MO Center= -2.2D-09, 5.7D-14, -9.6D-02, r^2= 7.8D-01 + + Vector 3 Occ=2.000000D+00 E=-4.846471D-01 + MO Center= -1.6D-09, 2.7D-16, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.324835 1 O px 6 0.300895 1 O px + 9 0.324835 1 O px 6 0.300896 1 O px 48 0.226612 2 H s 71 -0.226612 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.460614D-01 - MO Center= -2.6D-10, 4.8D-12, 1.8D-01, r^2= 7.5D-01 + MO Center= -1.9D-10, 1.6D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359929 1 O pz 4 0.344633 1 O s + 11 0.359929 1 O pz 4 0.344632 1 O s 8 0.320424 1 O pz 14 0.206797 1 O pz 2 0.199454 1 O s 48 -0.175086 2 H s 71 -0.175086 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.695111D-01 - MO Center= 1.4D-10, -1.1D-11, 7.2D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-2.695105D-01 + MO Center= 8.7D-11, -1.2D-15, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428202 1 O py 7 0.365037 1 O py - 13 0.324307 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.228939D-02 - MO Center= -1.6D-08, -8.6D-11, -7.7D-01, r^2= 7.3D+00 + 13 0.324308 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.228869D-02 + MO Center= -9.9D-09, 1.3D-16, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.484977 1 O s 50 -0.463654 2 H s - 73 -0.463654 3 H s 4 0.367667 1 O s - 49 -0.355567 2 H s 72 -0.355567 3 H s - 14 -0.190856 1 O pz 2 0.151172 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.507486D-02 - MO Center= 5.1D-08, -3.2D-12, -7.6D-01, r^2= 1.5D+01 + 5 0.484776 1 O s 50 -0.463625 2 H s + 73 -0.463626 3 H s 4 0.367594 1 O s + 49 -0.355475 2 H s 72 -0.355475 3 H s + 14 -0.190831 1 O pz 2 0.151175 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.508076D-02 + MO Center= 4.5D-08, -9.5D-15, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.627184 2 H s 73 -2.627184 3 H s - 49 0.804206 2 H s 72 -0.804206 3 H s - 15 -0.647113 1 O px 12 -0.342938 1 O px - 48 0.159152 2 H s 71 -0.159152 3 H s - - Vector 8 Occ=0.000000D+00 E= 6.603930D-02 - MO Center= -2.2D-07, 6.9D-12, -6.3D-02, r^2= 1.4D+01 + 50 2.626916 2 H s 73 -2.626915 3 H s + 49 0.803889 2 H s 72 -0.803889 3 H s + 15 -0.646917 1 O px 12 -0.342847 1 O px + 48 0.159110 2 H s 71 -0.159110 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.604332D-02 + MO Center= -1.8D-07, -3.5D-14, -6.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.400941 1 O s 49 -2.129439 2 H s - 72 -2.129439 3 H s 4 1.371677 1 O s - 17 -1.131922 1 O pz 50 -1.022908 2 H s - 73 -1.022908 3 H s 57 0.690995 2 H px - 80 -0.690995 3 H px 59 -0.538496 2 H pz - - Vector 9 Occ=0.000000D+00 E= 9.415274D-02 - MO Center= -1.8D-09, 1.5D-10, 3.5D-01, r^2= 7.1D+00 + 5 5.400652 1 O s 49 -2.129304 2 H s + 72 -2.129304 3 H s 4 1.371549 1 O s + 17 -1.131933 1 O pz 50 -1.022887 2 H s + 73 -1.022887 3 H s 57 0.690955 2 H px + 80 -0.690955 3 H px 59 -0.538457 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.415276D-02 + MO Center= -1.3D-09, 3.4D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.497439 1 O py 58 -0.312304 2 H py - 81 -0.312304 3 H py - - Vector 10 Occ=0.000000D+00 E= 9.874046D-02 - MO Center= 2.7D-07, -3.2D-10, 1.6D-01, r^2= 8.2D+00 + 16 1.497437 1 O py 58 -0.312303 2 H py + 81 -0.312303 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.874075D-02 + MO Center= 3.2D-07, 2.1D-15, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.462375 1 O pz 49 0.568888 2 H s - 72 0.568889 3 H s 50 -0.360206 2 H s - 73 -0.360205 3 H s 59 -0.311304 2 H pz - 82 -0.311304 3 H pz 57 0.282599 2 H px - 80 -0.282598 3 H px 4 0.269562 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.009203D-01 - MO Center= -8.4D-08, 1.8D-13, -8.2D-01, r^2= 1.1D+01 + 17 1.462349 1 O pz 49 0.568875 2 H s + 72 0.568877 3 H s 50 -0.360236 2 H s + 73 -0.360234 3 H s 59 -0.311310 2 H pz + 82 -0.311309 3 H pz 57 0.282611 2 H px + 80 -0.282611 3 H px 4 0.269565 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.009255D-01 + MO Center= -1.7D-07, -2.6D-15, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.908073 2 H s 73 -2.908073 3 H s - 49 2.133127 2 H s 72 -2.133127 3 H s - 15 -1.583525 1 O px 57 -0.922265 2 H px - 80 -0.922265 3 H px 59 0.910997 2 H pz - 82 -0.910997 3 H pz 12 -0.556747 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.478961D-01 - MO Center= -8.5D-08, -5.4D-11, 6.4D-01, r^2= 8.7D+00 + 50 2.908096 2 H s 73 -2.908096 3 H s + 49 2.132861 2 H s 72 -2.132861 3 H s + 15 -1.583350 1 O px 57 -0.922215 2 H px + 80 -0.922215 3 H px 59 0.910958 2 H pz + 82 -0.910958 3 H pz 12 -0.556654 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.478973D-01 + MO Center= -8.3D-08, -5.0D-15, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.202914 1 O px 49 -2.827581 2 H s - 72 2.827581 3 H s 50 -2.132945 2 H s - 73 2.132945 3 H s 12 1.395089 1 O px - 48 -0.944943 2 H s 71 0.944943 3 H s - 31 0.582203 1 O d 1 - - Vector 13 Occ=0.000000D+00 E= 1.678337D-01 - MO Center= -1.2D-07, 6.2D-11, -1.8D-01, r^2= 6.3D+00 + 15 3.202984 1 O px 49 -2.827626 2 H s + 72 2.827626 3 H s 50 -2.133131 2 H s + 73 2.133131 3 H s 12 1.395093 1 O px + 48 -0.944942 2 H s 71 0.944942 3 H s + 31 0.582208 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.678338D-01 + MO Center= -1.0D-07, 2.2D-15, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.508819 1 O s 49 -1.677898 2 H s - 72 -1.677897 3 H s 59 -0.986644 2 H pz - 82 -0.986644 3 H pz 57 -0.601630 2 H px - 80 0.601631 3 H px 4 0.459663 1 O s - 17 0.446791 1 O pz 30 -0.420942 1 O d 0 - - Vector 14 Occ=0.000000D+00 E= 1.909144D-01 - MO Center= -1.3D-08, 4.8D-11, -5.0D-01, r^2= 5.9D+00 + 5 3.508756 1 O s 49 -1.677851 2 H s + 72 -1.677850 3 H s 59 -0.986646 2 H pz + 82 -0.986646 3 H pz 57 -0.601634 2 H px + 80 0.601635 3 H px 4 0.459631 1 O s + 17 0.446811 1 O pz 30 -0.420944 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.909143D-01 + MO Center= -9.9D-09, 1.7D-14, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.579485 2 H py 81 -1.579485 3 H py - 28 -0.474109 1 O d -2 55 0.231332 2 H py - 78 -0.231332 3 H py 65 -0.185247 2 H d -2 + 58 1.579483 2 H py 81 -1.579483 3 H py + 28 -0.474108 1 O d -2 55 0.231331 2 H py + 78 -0.231331 3 H py 65 -0.185247 2 H d -2 88 -0.185247 3 H d -2 66 0.166796 2 H d -1 89 -0.166796 3 H d -1 - - Vector 15 Occ=0.000000D+00 E= 2.142990D-01 - MO Center= 1.4D-08, 7.1D-10, -2.7D-01, r^2= 6.4D+00 + + Vector 15 Occ=0.000000D+00 E= 2.142989D-01 + MO Center= 1.1D-08, 1.9D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.989332 1 O py 58 -1.727310 2 H py - 81 -1.727310 3 H py 13 1.492922 1 O py - 29 -0.394502 1 O d -1 55 -0.272275 2 H py - 78 -0.272275 3 H py 65 0.248557 2 H d -2 + 16 1.989331 1 O py 58 -1.727308 2 H py + 81 -1.727308 3 H py 13 1.492918 1 O py + 29 -0.394501 1 O d -1 55 -0.272273 2 H py + 78 -0.272273 3 H py 65 0.248557 2 H d -2 88 -0.248557 3 H d -2 - - Vector 16 Occ=0.000000D+00 E= 2.160347D-01 - MO Center= 1.3D-07, -5.6D-10, 2.3D-01, r^2= 6.8D+00 + + Vector 16 Occ=0.000000D+00 E= 2.160353D-01 + MO Center= 1.2D-07, -2.2D-14, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.559447 1 O s 49 -3.846654 2 H s - 72 -3.846657 3 H s 17 -2.516796 1 O pz - 14 -2.004780 1 O pz 4 1.477259 1 O s - 48 -1.074624 2 H s 71 -1.074625 3 H s - 59 0.648922 2 H pz 82 0.648921 3 H pz - - Vector 17 Occ=0.000000D+00 E= 3.079040D-01 - MO Center= 1.6D-06, 5.1D-12, -3.2D-01, r^2= 8.0D+00 + 5 7.559412 1 O s 49 -3.846614 2 H s + 72 -3.846617 3 H s 17 -2.516789 1 O pz + 14 -2.004765 1 O pz 4 1.477203 1 O s + 48 -1.074616 2 H s 71 -1.074617 3 H s + 59 0.648927 2 H pz 82 0.648925 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079041D-01 + MO Center= 1.4D-06, 7.3D-16, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 3.982523 2 H px 80 3.982505 3 H px - 15 -3.446830 1 O px 49 -3.027297 2 H s - 72 3.027256 3 H s 59 1.776349 2 H pz - 82 -1.776364 3 H pz 12 -1.212204 1 O px - 50 0.857212 2 H s 73 -0.857218 3 H s - - Vector 18 Occ=0.000000D+00 E= 3.128354D-01 - MO Center= -2.7D-06, 4.6D-12, -8.1D-01, r^2= 8.0D+00 + 57 3.982534 2 H px 80 3.982518 3 H px + 15 -3.446811 1 O px 49 -3.027338 2 H s + 72 3.027302 3 H s 59 1.776331 2 H pz + 82 -1.776345 3 H pz 12 -1.212180 1 O px + 50 0.857195 2 H s 73 -0.857201 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.128367D-01 + MO Center= -2.0D-06, 1.9D-15, -8.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.716932 1 O s 49 -4.883121 2 H s - 72 -4.883150 3 H s 4 4.148240 1 O s - 57 2.094050 2 H px 80 -2.094084 3 H px - 59 -1.782811 2 H pz 82 -1.782798 3 H pz - 50 -0.751737 2 H s 73 -0.751731 3 H s - - Vector 19 Occ=0.000000D+00 E= 3.250242D-01 - MO Center= 1.1D-06, -5.0D-12, -8.9D-01, r^2= 7.4D+00 + 5 8.717005 1 O s 49 -4.883137 2 H s + 72 -4.883160 3 H s 4 4.148217 1 O s + 57 2.094054 2 H px 80 -2.094084 3 H px + 59 -1.782805 2 H pz 82 -1.782793 3 H pz + 50 -0.751754 2 H s 73 -0.751748 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.250254D-01 + MO Center= 6.3D-07, 5.3D-16, -8.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.837745 2 H s 72 -7.837741 3 H s - 57 -3.040582 2 H px 80 -3.040580 3 H px - 59 2.134431 2 H pz 82 -2.134430 3 H pz - 50 2.006948 2 H s 73 -2.006947 3 H s - 15 -1.938599 1 O px 12 -1.652300 1 O px - - Vector 20 Occ=0.000000D+00 E= 4.553489D-01 - MO Center= -2.2D-07, 4.1D-13, 2.3D-01, r^2= 6.2D+00 + 49 7.837686 2 H s 72 -7.837684 3 H s + 57 -3.040545 2 H px 80 -3.040544 3 H px + 59 2.134446 2 H pz 82 -2.134445 3 H pz + 50 2.007024 2 H s 73 -2.007023 3 H s + 15 -1.938652 1 O px 12 -1.652303 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.553493D-01 + MO Center= -2.2D-07, 6.0D-15, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.604990 2 H s 72 -9.604989 3 H s - 12 -3.648480 1 O px 15 -3.036853 1 O px - 57 -2.435864 2 H px 80 -2.435864 3 H px - 31 -1.972948 1 O d 1 48 1.938026 2 H s - 71 -1.938026 3 H s 50 1.493405 2 H s - - Vector 21 Occ=0.000000D+00 E= 4.944602D-01 - MO Center= 1.0D-07, 2.9D-12, -6.4D-01, r^2= 4.1D+00 + 49 9.605010 2 H s 72 -9.605009 3 H s + 12 -3.648474 1 O px 15 -3.036877 1 O px + 57 -2.435872 2 H px 80 -2.435873 3 H px + 31 -1.972940 1 O d 1 48 1.938014 2 H s + 71 -1.938015 3 H s 50 1.493430 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.944603D-01 + MO Center= 1.0D-07, 2.3D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.014892 1 O s 49 -4.468637 2 H s - 72 -4.468641 3 H s 4 1.605492 1 O s - 32 1.192218 1 O d 2 59 -1.123547 2 H pz - 82 -1.123547 3 H pz 17 -0.933857 1 O pz - 30 -0.891096 1 O d 0 14 0.852753 1 O pz - + 5 7.014927 1 O s 49 -4.468652 2 H s + 72 -4.468656 3 H s 4 1.605479 1 O s + 32 1.192214 1 O d 2 59 -1.123556 2 H pz + 82 -1.123556 3 H pz 17 -0.933861 1 O pz + 30 -0.891099 1 O d 0 14 0.852764 1 O pz + Vector 22 Occ=0.000000D+00 E= 5.454550D-01 - MO Center= 7.2D-08, -1.2D-11, 2.9D-01, r^2= 4.2D+00 + MO Center= 7.0D-08, 2.7D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.061304 1 O s 14 -1.940624 1 O pz - 49 -1.942484 2 H s 72 -1.942483 3 H s - 17 -1.880978 1 O pz 30 1.603618 1 O d 0 - 59 1.022395 2 H pz 82 1.022395 3 H pz - 4 0.962826 1 O s 57 0.601602 2 H px - + 5 3.061337 1 O s 14 -1.940624 1 O pz + 49 -1.942504 2 H s 72 -1.942502 3 H s + 17 -1.880982 1 O pz 30 1.603617 1 O d 0 + 59 1.022390 2 H pz 82 1.022390 3 H pz + 4 0.962837 1 O s 57 0.601606 2 H px + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.252866619657 0.000000000000 -0.000000012072 - 0.000000000000 6.502362217824 0.000000000000 - -0.000000012072 0.000000000000 4.249495598167 - + 2.252872351121 0.000000000000 -0.000000008936 + 0.000000000000 6.502379000440 0.000000000000 + -0.000000008936 0.000000000000 4.249506649319 + 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 -0.708562 -0.360670 -0.360670 0.012778 - - 2 2 0 0 -3.351539 -3.784020 -3.784020 4.216501 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.847697 -2.923848 -2.923848 0.000000 + 1 0 0 1 -0.708563 -0.360670 -0.360670 0.012777 + + 2 2 0 0 -3.351537 -3.784025 -3.784025 4.216512 + 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 -5.847701 -2.923851 -2.923851 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.861033 -3.437354 -3.437354 2.013675 - + 2 0 0 2 -4.861034 -3.437357 -3.437357 2.013680 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3234,18 +3473,21 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -3255,19 +3497,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -3276,7 +3517,9 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 1.160124946028293E-006 + Grid integrated density: 10.000000471826 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.154081525753279E-006 Iterative solution of linear equations @@ -3284,84 +3527,89 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 181.6 + Start time 46.9 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.85D+01 193.5 - 2 6 4.81D+01 210.4 - 3 9 7.76D+00 228.0 - 4 12 1.21D+00 245.4 - 5 15 1.08D-01 262.5 - 6 18 4.30D-03 280.5 - 7 21 6.92D-04 297.9 - 8 24 4.86D-05 315.4 + 1 3 5.85D+01 47.5 + 2 6 4.81D+01 48.1 + 3 9 7.76D+00 48.7 + 4 12 1.21D+00 49.3 + 5 15 1.08D-01 49.8 + 6 18 4.29D-03 50.3 + 7 21 7.00D-04 50.8 + 8 24 4.84D-05 51.5 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0519 0.0000 0.0000 - 2 0.0000 10.7153 0.0000 - 3 0.0000 0.0000 10.7260 + 1 11.0520 -0.0000 0.0000 + 2 -0.0000 10.7154 -0.0000 + 3 0.0000 0.0000 10.7264 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0518782 0.0000000 0.0000000 - Y 0.0000000 10.7152803 0.0000000 - Z 0.0000000 0.0000000 10.7259815 + X 11.0519767 -0.0000000 0.0000000 + Y -0.0000000 10.7153947 -0.0000000 + Z 0.0000000 0.0000000 10.7263913 ----------------------------------------------- - Eigenvalues = 11.0518782 10.7152803 10.7259815 - Isotropic = 10.8310467 - Anisotropic = 0.3313769 + Eigenvalues = 11.0519767 10.7153947 10.7263913 + Isotropic = 10.8312542 + Anisotropic = 0.2704406 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0425 0.0000 0.0000 - 2 0.0000 0.0970 0.0000 - 3 0.0000 0.0000 0.0581 - - average: 10.8310466603828 + I 6.590383745452025E-002 - + 1 0.0425 -0.0000 0.0000 + 2 0.0000 0.0971 -0.0000 + 3 0.0000 -0.0000 0.0582 + + average: 10.8312542369420 + I 6.591463406915431E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 1 0.0000 0.4351 0.0000 - 2 0.7364 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 2 0.7364 0.0000 -0.0000 + 3 -0.0000 0.0000 -0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0377 0.0000 + 1 -0.0000 -0.0377 0.0000 2 -0.0793 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: -2.607219458744680E-009 + I 1.200899645602001E-009 - + 3 -0.0000 -0.0000 0.0000 + average: 6.178015477178777E-009 + I -8.148751871334221E-009 + Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_4.ramanpol_0001-2 + ramanpolfile= + ./h2o_raman_4.ramanpol_0001-2 + + + ramanpol_read: failed to open ./h2o_raman_4.ramanpol_0001-2 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -3373,7 +3621,7 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3392,13 +3640,13 @@ File ./h2o_raman_4.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 @@ -3406,12 +3654,12 @@ File ./h2o_raman_4.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 13.0 590 + O 0.60 70 13.0 590 + H 0.35 60 16.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3426,7 +3674,7 @@ File ./h2o_raman_4.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 @@ -3440,272 +3688,285 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 259.5 - Time prior to 1st pass: 259.5 + Time after variat. SCF: 21.7 + Time prior to 1st pass: 21.7 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.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 = 411522678 + Grid integrated density: 10.000000486489 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12956352 + Heap Space remaining (MW): 13.07 13067212 Stack Space remaining (MW): 13.11 13106452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660749990 -8.55D+01 8.86D-05 1.07D-04 261.0 - d= 0,ls=0.0,diis 2 -76.4660869409 -1.19D-05 2.17D-05 8.18D-06 262.5 - d= 0,ls=0.0,diis 3 -76.4660861422 7.99D-07 1.38D-05 1.76D-05 264.0 - d= 0,ls=0.0,diis 4 -76.4660876040 -1.46D-06 1.72D-06 3.58D-07 265.4 - d= 0,ls=0.0,diis 5 -76.4660876329 -2.89D-08 1.05D-07 3.93D-10 266.9 - d= 0,ls=0.0,diis 6 -76.4660876330 -4.37D-11 1.68D-08 2.64D-12 268.4 + d= 0,ls=0.0,diis 1 -76.4660762332 -8.55D+01 8.86D-05 1.07D-04 21.8 + Grid integrated density: 10.000000486134 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4660881703 -1.19D-05 2.17D-05 8.19D-06 21.9 + Grid integrated density: 10.000000485830 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4660873439 8.26D-07 1.39D-05 1.77D-05 22.0 + Grid integrated density: 10.000000486064 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4660888240 -1.48D-06 1.71D-06 3.57D-07 22.1 + Grid integrated density: 10.000000486040 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4660888527 -2.88D-08 1.05D-07 3.93D-10 22.1 + Grid integrated density: 10.000000486038 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4660888528 -4.32D-11 1.68D-08 2.63D-12 22.2 - Total DFT energy = -76.466087632953 - One electron energy = -122.758816378897 - Coulomb energy = 46.543339683103 - Exchange-Corr. energy = -9.311920540673 - Nuclear repulsion energy = 9.061309603514 + Total DFT energy = -76.466088852787 + One electron energy = -122.758837911962 + Coulomb energy = 46.543350772577 + Exchange-Corr. energy = -9.311923003289 + Nuclear repulsion energy = 9.061321289886 - Numeric. integr. density = 10.000000011658 - - Total iterative time = 8.9s + Numeric. integr. density = 10.000000486038 + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878197D+01 - MO Center= -3.0D-10, -2.9D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= -2.5D-10, 2.1D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974024 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.314530D-01 - MO Center= -1.9D-09, 3.7D-12, -8.5D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.314535D-01 + MO Center= -1.5D-09, 1.0D-16, -8.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482371 1 O s 4 0.280569 1 O s - - Vector 3 Occ=2.000000D+00 E=-4.828553D-01 - MO Center= 2.3D-09, 5.7D-14, -9.7D-02, r^2= 7.8D-01 + 2 0.482370 1 O s 4 0.280568 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.828559D-01 + MO Center= 1.8D-09, 4.3D-16, -9.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325425 1 O px 6 0.301140 1 O px - 48 0.225898 2 H s 71 -0.225898 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.477059D-01 - MO Center= 1.1D-10, 4.8D-12, 1.8D-01, r^2= 7.5D-01 + 48 0.225899 2 H s 71 -0.225899 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.477061D-01 + MO Center= 4.8D-11, -2.7D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.358928 1 O pz 4 0.345906 1 O s 8 0.319709 1 O pz 14 0.205273 1 O pz 2 0.201031 1 O s 48 -0.175787 2 H s 71 -0.175787 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.696351D-01 - MO Center= -3.8D-10, -1.1D-11, 7.3D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-2.696347D-01 + MO Center= -3.0D-10, 1.0D-15, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428249 1 O py 7 0.365077 1 O py - 13 0.324430 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.245656D-02 - MO Center= 1.8D-08, -8.6D-11, -7.8D-01, r^2= 7.2D+00 + 10 0.428248 1 O py 7 0.365077 1 O py + 13 0.324431 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.245568D-02 + MO Center= 1.3D-08, -4.7D-16, -7.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.477751 1 O s 50 -0.462213 2 H s - 73 -0.462213 3 H s 4 0.364770 1 O s - 49 -0.352243 2 H s 72 -0.352242 3 H s - 14 -0.192618 1 O pz 2 0.150726 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.511567D-02 - MO Center= -5.7D-08, -3.3D-12, -7.7D-01, r^2= 1.5D+01 + 5 0.477586 1 O s 50 -0.462191 2 H s + 73 -0.462190 3 H s 4 0.364709 1 O s + 49 -0.352167 2 H s 72 -0.352167 3 H s + 14 -0.192598 1 O pz 2 0.150728 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.512127D-02 + MO Center= -4.6D-08, 1.7D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.639094 2 H s 73 -2.639094 3 H s - 49 0.805832 2 H s 72 -0.805832 3 H s - 15 -0.644484 1 O px 12 -0.341063 1 O px - 48 0.158751 2 H s 71 -0.158751 3 H s - - Vector 8 Occ=0.000000D+00 E= 6.589044D-02 - MO Center= 2.4D-07, 5.7D-12, -7.0D-02, r^2= 1.4D+01 + 50 2.638851 2 H s 73 -2.638851 3 H s + 49 0.805533 2 H s 72 -0.805533 3 H s + 15 -0.644297 1 O px 12 -0.340973 1 O px + 48 0.158707 2 H s 71 -0.158707 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.589402D-02 + MO Center= 1.9D-07, -6.9D-15, -7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.381583 1 O s 49 -2.120498 2 H s - 72 -2.120498 3 H s 4 1.363685 1 O s - 17 -1.133513 1 O pz 50 -1.021645 2 H s - 73 -1.021645 3 H s 57 0.681044 2 H px - 80 -0.681044 3 H px 59 -0.546657 2 H pz - - Vector 9 Occ=0.000000D+00 E= 9.424099D-02 - MO Center= 1.8D-09, 1.4D-10, 3.5D-01, r^2= 7.1D+00 + 5 5.381366 1 O s 49 -2.120405 2 H s + 72 -2.120405 3 H s 4 1.363587 1 O s + 17 -1.133540 1 O pz 50 -1.021625 2 H s + 73 -1.021625 3 H s 57 0.681010 2 H px + 80 -0.681010 3 H px 59 -0.546620 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.424097D-02 + MO Center= 1.4D-09, 2.1D-15, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.490832 1 O py 58 -0.306624 2 H py - 81 -0.306624 3 H py - - Vector 10 Occ=0.000000D+00 E= 9.900618D-02 - MO Center= -3.3D-07, -3.1D-10, 1.6D-01, r^2= 8.2D+00 + 16 1.490834 1 O py 58 -0.306625 2 H py + 81 -0.306625 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.900662D-02 + MO Center= -3.1D-07, 1.6D-14, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.458219 1 O pz 49 0.565393 2 H s - 72 0.565391 3 H s 50 -0.363245 2 H s - 73 -0.363246 3 H s 59 -0.310295 2 H pz - 82 -0.310295 3 H pz 5 0.288233 1 O s - 57 0.284575 2 H px 80 -0.284575 3 H px - - Vector 11 Occ=0.000000D+00 E= 1.006990D-01 - MO Center= 1.4D-07, 2.8D-13, -8.2D-01, r^2= 1.1D+01 + 17 1.458190 1 O pz 49 0.565358 2 H s + 72 0.565356 3 H s 50 -0.363279 2 H s + 73 -0.363281 3 H s 59 -0.310308 2 H pz + 82 -0.310308 3 H pz 5 0.288353 1 O s + 57 0.284593 2 H px 80 -0.284593 3 H px + + Vector 11 Occ=0.000000D+00 E= 1.007045D-01 + MO Center= 1.5D-07, -5.0D-16, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.901587 2 H s 73 -2.901587 3 H s - 49 2.121984 2 H s 72 -2.121984 3 H s - 15 -1.547994 1 O px 57 -0.927181 2 H px - 80 -0.927181 3 H px 59 0.911924 2 H pz - 82 -0.911924 3 H pz 12 -0.540370 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.476263D-01 - MO Center= 9.6D-08, -5.4D-11, 6.4D-01, r^2= 8.8D+00 + 50 2.901610 2 H s 73 -2.901609 3 H s + 49 2.121749 2 H s 72 -2.121749 3 H s + 15 -1.547828 1 O px 57 -0.927143 2 H px + 80 -0.927142 3 H px 59 0.911887 2 H pz + 82 -0.911887 3 H pz 12 -0.540279 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.476278D-01 + MO Center= 8.2D-08, 7.9D-15, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.209206 1 O px 49 -2.839177 2 H s - 72 2.839177 3 H s 50 -2.165322 2 H s - 73 2.165322 3 H s 12 1.384445 1 O px - 48 -0.935919 2 H s 71 0.935919 3 H s - 31 0.576688 1 O d 1 - - Vector 13 Occ=0.000000D+00 E= 1.681924D-01 - MO Center= 1.2D-07, 5.6D-11, -1.9D-01, r^2= 6.2D+00 + 15 3.209264 1 O px 49 -2.839203 2 H s + 72 2.839203 3 H s 50 -2.165499 2 H s + 73 2.165499 3 H s 12 1.384447 1 O px + 48 -0.935920 2 H s 71 0.935920 3 H s + 31 0.576695 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.681927D-01 + MO Center= 9.9D-08, -5.8D-15, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.367759 1 O s 49 -1.616487 2 H s - 72 -1.616489 3 H s 59 -0.988494 2 H pz - 82 -0.988494 3 H pz 57 -0.622213 2 H px - 80 0.622212 3 H px 17 0.469713 1 O pz - 4 0.425781 1 O s 30 -0.427173 1 O d 0 - + 5 3.367702 1 O s 49 -1.616449 2 H s + 72 -1.616450 3 H s 59 -0.988494 2 H pz + 82 -0.988494 3 H pz 57 -0.622221 2 H px + 80 0.622220 3 H px 17 0.469731 1 O pz + 4 0.425757 1 O s 30 -0.427175 1 O d 0 + Vector 14 Occ=0.000000D+00 E= 1.912430D-01 - MO Center= 1.4D-08, 4.8D-11, -5.1D-01, r^2= 5.9D+00 + MO Center= 1.1D-08, -7.3D-15, -5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.585242 2 H py 81 -1.585242 3 H py - 28 -0.469545 1 O d -2 55 0.229766 2 H py - 78 -0.229766 3 H py 65 -0.185143 2 H d -2 - 88 -0.185143 3 H d -2 66 0.167319 2 H d -1 - 89 -0.167319 3 H d -1 - - Vector 15 Occ=0.000000D+00 E= 2.134186D-01 - MO Center= -1.6D-08, 6.4D-10, -2.7D-01, r^2= 6.4D+00 + 58 1.585244 2 H py 81 -1.585244 3 H py + 28 -0.469546 1 O d -2 55 0.229767 2 H py + 78 -0.229767 3 H py 65 -0.185143 2 H d -2 + 88 -0.185143 3 H d -2 66 0.167320 2 H d -1 + 89 -0.167320 3 H d -1 + + Vector 15 Occ=0.000000D+00 E= 2.134187D-01 + MO Center= -1.3D-08, -1.4D-13, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.979118 1 O py 58 -1.717255 2 H py - 81 -1.717255 3 H py 13 1.484924 1 O py - 29 -0.396450 1 O d -1 55 -0.271560 2 H py - 78 -0.271560 3 H py 65 0.245474 2 H d -2 - 88 -0.245474 3 H d -2 - - Vector 16 Occ=0.000000D+00 E= 2.154064D-01 - MO Center= -1.4D-07, -4.8D-10, 2.3D-01, r^2= 6.8D+00 + 16 1.979119 1 O py 58 -1.717257 2 H py + 81 -1.717257 3 H py 13 1.484929 1 O py + 29 -0.396451 1 O d -1 55 -0.271562 2 H py + 78 -0.271562 3 H py 65 0.245475 2 H d -2 + 88 -0.245475 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.154068D-01 + MO Center= -1.2D-07, 1.3D-13, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.599866 1 O s 49 -3.860412 2 H s - 72 -3.860409 3 H s 17 -2.510010 1 O pz - 14 -1.999753 1 O pz 4 1.470895 1 O s - 48 -1.081948 2 H s 71 -1.081947 3 H s - 59 0.619469 2 H pz 82 0.619471 3 H pz - - Vector 17 Occ=0.000000D+00 E= 3.080932D-01 - MO Center= -2.1D-06, 5.1D-12, -3.0D-01, r^2= 8.0D+00 + 5 7.599836 1 O s 49 -3.860381 2 H s + 72 -3.860378 3 H s 17 -2.510005 1 O pz + 14 -1.999750 1 O pz 4 1.470859 1 O s + 48 -1.081949 2 H s 71 -1.081949 3 H s + 59 0.619479 2 H pz 82 0.619480 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.080936D-01 + MO Center= -1.7D-06, -2.2D-15, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.078617 2 H px 80 4.078637 3 H px - 15 -3.395112 1 O px 49 -3.292449 2 H s - 72 3.292497 3 H s 59 1.750130 2 H pz - 82 -1.750113 3 H pz 12 -1.184533 1 O px - 50 0.814145 2 H s 73 -0.814138 3 H s - - Vector 18 Occ=0.000000D+00 E= 3.127172D-01 - MO Center= 3.4D-06, 4.4D-12, -8.2D-01, r^2= 8.0D+00 + 57 4.078680 2 H px 80 4.078696 3 H px + 15 -3.395086 1 O px 49 -3.292612 2 H s + 72 3.292651 3 H s 59 1.750097 2 H pz + 82 -1.750083 3 H pz 12 -1.184496 1 O px + 50 0.814122 2 H s 73 -0.814116 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.127190D-01 + MO Center= 2.6D-06, -2.5D-16, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.721375 1 O s 49 -4.883764 2 H s - 72 -4.883728 3 H s 4 4.128397 1 O s - 57 2.078889 2 H px 80 -2.078849 3 H px - 59 -1.799528 2 H pz 82 -1.799542 3 H pz - 50 -0.752421 2 H s 73 -0.752427 3 H s - - Vector 19 Occ=0.000000D+00 E= 3.245879D-01 - MO Center= -1.3D-06, -5.2D-12, -9.2D-01, r^2= 7.3D+00 + 5 8.721472 1 O s 49 -4.883797 2 H s + 72 -4.883768 3 H s 4 4.128389 1 O s + 57 2.078889 2 H px 80 -2.078856 3 H px + 59 -1.799528 2 H pz 82 -1.799540 3 H pz + 50 -0.752436 2 H s 73 -0.752441 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.245898D-01 + MO Center= -9.3D-07, 2.9D-16, -9.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.791530 2 H s 72 -7.791534 3 H s - 57 -2.966445 2 H px 80 -2.966447 3 H px - 59 2.181728 2 H pz 82 -2.181730 3 H pz - 50 2.022944 2 H s 73 -2.022945 3 H s - 15 -1.976988 1 O px 12 -1.663721 1 O px - - Vector 20 Occ=0.000000D+00 E= 4.551516D-01 - MO Center= 2.4D-07, 3.9D-13, 2.2D-01, r^2= 6.2D+00 + 49 7.791505 2 H s 72 -7.791508 3 H s + 57 -2.966388 2 H px 80 -2.966390 3 H px + 59 2.181761 2 H pz 82 -2.181762 3 H pz + 50 2.023030 2 H s 73 -2.023030 3 H s + 15 -1.977074 1 O px 12 -1.663732 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.551521D-01 + MO Center= 2.1D-07, 1.4D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.737082 2 H s 72 -9.737083 3 H s - 12 -3.607933 1 O px 15 -3.024516 1 O px - 57 -2.487402 2 H px 80 -2.487402 3 H px - 31 -1.948971 1 O d 1 48 1.904916 2 H s - 71 -1.904916 3 H s 50 1.505867 2 H s - - Vector 21 Occ=0.000000D+00 E= 4.956109D-01 - MO Center= -1.1D-07, 2.5D-12, -6.4D-01, r^2= 4.1D+00 + 49 9.737127 2 H s 72 -9.737128 3 H s + 12 -3.607945 1 O px 15 -3.024541 1 O px + 57 -2.487409 2 H px 80 -2.487408 3 H px + 31 -1.948974 1 O d 1 48 1.904926 2 H s + 71 -1.904926 3 H s 50 1.505896 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.956112D-01 + MO Center= -9.7D-08, -5.9D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.877168 1 O s 49 -4.388637 2 H s - 72 -4.388632 3 H s 4 1.541558 1 O s - 32 1.197919 1 O d 2 59 -1.118764 2 H pz - 82 -1.118764 3 H pz 17 -0.926064 1 O pz - 30 -0.906575 1 O d 0 14 0.883228 1 O pz - - Vector 22 Occ=0.000000D+00 E= 5.446723D-01 - MO Center= -8.1D-08, -1.3D-11, 2.9D-01, r^2= 4.2D+00 + 5 6.877181 1 O s 49 -4.388638 2 H s + 72 -4.388634 3 H s 4 1.541557 1 O s + 32 1.197921 1 O d 2 59 -1.118765 2 H pz + 82 -1.118765 3 H pz 17 -0.926064 1 O pz + 30 -0.906575 1 O d 0 14 0.883232 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.446722D-01 + MO Center= -7.0D-08, -5.4D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.206601 1 O s 49 -2.032976 2 H s - 72 -2.032978 3 H s 14 -1.969310 1 O pz - 17 -1.900855 1 O pz 30 1.615461 1 O d 0 - 4 1.011736 1 O s 59 1.001249 2 H pz - 82 1.001250 3 H pz 57 0.619761 2 H px - + 5 3.206597 1 O s 49 -2.032973 2 H s + 72 -2.032974 3 H s 14 -1.969312 1 O pz + 17 -1.900854 1 O pz 30 1.615461 1 O d 0 + 4 1.011732 1 O s 59 1.001252 2 H pz + 82 1.001252 3 H pz 57 0.619758 2 H px + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.302029942260 0.000000000000 0.000000013886 - 0.000000000000 6.503815504200 0.000000000000 - 0.000000013886 0.000000000000 4.201785561940 - + 2.302024144019 0.000000000000 0.000000010621 + 0.000000000000 6.503798720187 0.000000000000 + 0.000000010621 0.000000000000 4.201774576168 + 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 - + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.713807 -0.357931 -0.357931 0.002054 - - 2 2 0 0 -3.379424 -3.774293 -3.774293 4.169162 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.713808 -0.357932 -0.357932 0.002055 + + 2 2 0 0 -3.379426 -3.774288 -3.774288 4.169151 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 2 0 2 0 -5.847335 -2.923667 -2.923667 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.839239 -3.448420 -3.448420 2.057602 - + 2 0 0 2 -4.839239 -3.448418 -3.448418 2.057597 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3718,18 +3979,21 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -3739,19 +4003,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -3760,7 +4023,9 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 3.353021320128672E-007 + Grid integrated density: 10.000000486039 + Requested integration accuracy: 0.10E-13 + SCF residual: 3.354722239186381E-007 Iterative solution of linear equations @@ -3768,93 +4033,102 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 327.8 + Start time 53.2 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.95D+01 339.4 - 2 6 4.84D+01 356.3 - 3 9 7.71D+00 372.1 - 4 12 1.26D+00 388.4 - 5 15 1.09D-01 405.4 - 6 18 4.33D-03 421.2 - 7 21 6.97D-04 437.8 - 8 24 5.01D-05 454.5 + 1 3 5.95D+01 53.6 + 2 6 4.84D+01 54.2 + 3 9 7.72D+00 54.7 + 4 12 1.26D+00 55.3 + 5 15 1.08D-01 55.8 + 6 18 4.32D-03 56.4 + 7 21 7.05D-04 57.0 + 8 24 4.99D-05 57.6 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0361 0.0000 0.0000 - 2 0.0000 10.7147 0.0000 - 3 0.0000 0.0000 10.7398 + 1 11.0362 -0.0000 -0.0000 + 2 -0.0000 10.7148 0.0000 + 3 -0.0000 -0.0000 10.7401 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0361375 0.0000000 0.0000000 - Y 0.0000000 10.7147478 0.0000000 - Z 0.0000000 0.0000000 10.7397767 + X 11.0361761 -0.0000000 -0.0000000 + Y -0.0000000 10.7148464 0.0000000 + Z -0.0000000 -0.0000000 10.7401310 ----------------------------------------------- - Eigenvalues = 11.0361375 10.7147478 10.7397767 - Isotropic = 10.8302207 - Anisotropic = 0.3096348 + Eigenvalues = 11.0361761 10.7148464 10.7401310 + Isotropic = 10.8303845 + Anisotropic = 0.2526756 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0425 0.0000 0.0000 - 2 0.0000 0.0971 0.0000 - 3 0.0000 0.0000 0.0578 - - average: 10.8302206545052 + I 6.577272638864798E-002 - + 1 0.0425 -0.0000 -0.0000 + 2 -0.0000 0.0971 0.0000 + 3 0.0000 -0.0000 0.0578 + + average: 10.8303844850396 + I 6.578274110990913E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4213 0.0000 - 2 0.7469 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 1 0.0000 0.4213 -0.0000 + 2 0.7470 0.0000 0.0000 + 3 0.0000 -0.0000 0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0365 0.0000 - 2 -0.0802 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: 4.327033624941265E-009 + I -5.533851424597653E-009 - + 1 -0.0000 -0.0365 -0.0000 + 2 -0.0802 -0.0000 -0.0000 + 3 -0.0000 0.0000 -0.0000 + average: 1.384616661661071E-008 + I -1.121569656620328E-008 + Exiting AOResponse driver routine - Stepsize : 1.040753822521505E-002 + Stepsize : 1.040735578418327E-002 - 1591.50 REAL 0.834715 - 1591.50 IMAGINARY 0.000306 - 1591.50 TOTAL 0.835021 + 1593.06 REAL 0.835643 + 1593.06 IMAGINARY 0.000309 + 1593.06 TOTAL 0.835952 - Writing mini:./h2o_raman_4.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_4.raman_0007-0009_nblock + + + Writing modecounter= 1 (ii,rminfo(ii,1))=( 8, 0.00000000) - ramanpolfile=./h2o_raman_4.ramanpol_0002-1 + ramanpolfile= + ./h2o_raman_4.ramanpol_0002-1 + + + ramanpol_read: failed to open ./h2o_raman_4.ramanpol_0002-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -3866,7 +4140,7 @@ Writing modecounter= 1 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3885,13 +4159,13 @@ 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 @@ -3899,12 +4173,12 @@ 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 13.0 590 + O 0.60 70 13.0 590 + H 0.35 60 16.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3919,7 +4193,7 @@ 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 @@ -3933,271 +4207,282 @@ Writing modecounter= 1 TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 374.6 - Time prior to 1st pass: 374.6 + Time after variat. SCF: 26.4 + Time prior to 1st pass: 26.4 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.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 = 411524259 + Grid integrated density: 10.000000447668 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12956352 + Heap Space remaining (MW): 13.07 13067212 Stack Space remaining (MW): 13.11 13106452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660590349 -8.55D+01 8.74D-05 1.03D-04 376.1 - d= 0,ls=0.0,diis 2 -76.4660630782 -4.04D-06 3.95D-05 4.93D-05 377.6 - d= 0,ls=0.0,diis 3 -76.4660636795 -6.01D-07 1.99D-05 4.30D-05 379.1 - d= 0,ls=0.0,diis 4 -76.4660672319 -3.55D-06 1.07D-06 8.15D-08 380.6 - d= 0,ls=0.0,diis 5 -76.4660672393 -7.39D-09 1.42D-07 1.78D-09 382.1 + d= 0,ls=0.0,diis 1 -76.4660601715 -8.55D+01 8.74D-05 1.03D-04 26.6 + Grid integrated density: 10.000000446923 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4660642785 -4.11D-06 3.95D-05 4.93D-05 26.7 + Grid integrated density: 10.000000447502 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4660648942 -6.16D-07 1.99D-05 4.30D-05 26.7 + Grid integrated density: 10.000000447189 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4660684342 -3.54D-06 1.07D-06 8.16D-08 26.8 + Grid integrated density: 10.000000447198 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4660684416 -7.40D-09 1.42D-07 1.79D-09 26.9 - Total DFT energy = -76.466067239262 - One electron energy = -122.699712463970 - Coulomb energy = 46.514738396908 - Exchange-Corr. energy = -9.308565634898 - Nuclear repulsion energy = 9.027472462698 + Total DFT energy = -76.466068441642 + One electron energy = -122.699711950543 + Coulomb energy = 46.514738372017 + Exchange-Corr. energy = -9.308566845523 + Nuclear repulsion energy = 9.027471982407 - Numeric. integr. density = 10.000000024740 - - Total iterative time = 7.4s + Numeric. integr. density = 10.000000447198 + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878236D+01 - MO Center= 1.6D-09, -3.0D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.1D-09, -9.4D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.973940 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.297150D-01 - MO Center= 1.4D-08, 3.7D-12, -8.3D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.297151D-01 + MO Center= 1.1D-08, -5.9D-16, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.483050 1 O s 4 0.282633 1 O s - + 2 0.483050 1 O s 4 0.282632 1 O s + Vector 3 Occ=2.000000D+00 E=-4.824867D-01 - MO Center= -1.9D-08, 5.9D-14, -9.7D-02, r^2= 7.9D-01 + MO Center= -1.4D-08, -2.7D-16, -9.7D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325655 1 O px 6 0.300689 1 O px 48 0.224764 2 H s 71 -0.224764 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.466572D-01 - MO Center= -3.2D-09, 4.8D-12, 1.8D-01, r^2= 7.6D-01 + + Vector 4 Occ=2.000000D+00 E=-3.466576D-01 + MO Center= -2.4D-09, -4.4D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359396 1 O pz 4 0.344066 1 O s 8 0.319865 1 O pz 14 0.206641 1 O pz 2 0.199838 1 O s 48 -0.175242 2 H s 71 -0.175242 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.692823D-01 - MO Center= 2.2D-09, -1.1D-11, 7.3D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-2.692818D-01 + MO Center= 1.7D-09, 1.6D-15, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428318 1 O py 7 0.365110 1 O py 13 0.324945 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.282411D-02 - MO Center= -1.0D-07, -8.6D-11, -7.7D-01, r^2= 7.2D+00 + + Vector 6 Occ=0.000000D+00 E=-3.282321D-02 + MO Center= -7.6D-08, -4.9D-15, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.472480 1 O s 50 -0.459339 2 H s - 73 -0.459339 3 H s 4 0.363837 1 O s - 49 -0.352294 2 H s 72 -0.352294 3 H s - 14 -0.192354 1 O pz 2 0.151762 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.486863D-02 - MO Center= 1.7D-07, -3.2D-12, -7.7D-01, r^2= 1.4D+01 + 5 0.472257 1 O s 50 -0.459308 2 H s + 73 -0.459308 3 H s 4 0.363757 1 O s + 49 -0.352192 2 H s 72 -0.352192 3 H s + 14 -0.192326 1 O pz 2 0.151765 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.487497D-02 + MO Center= 1.2D-07, -7.4D-16, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.612785 2 H s 73 -2.612784 3 H s - 49 0.797644 2 H s 72 -0.797644 3 H s - 15 -0.641757 1 O px 12 -0.340145 1 O px - 48 0.158073 2 H s 71 -0.158073 3 H s - - Vector 8 Occ=0.000000D+00 E= 6.560367D-02 - MO Center= -3.8D-07, 8.6D-12, -7.6D-02, r^2= 1.4D+01 + 50 2.612518 2 H s 73 -2.612518 3 H s + 49 0.797330 2 H s 72 -0.797330 3 H s + 15 -0.641569 1 O px 12 -0.340066 1 O px + 48 0.158038 2 H s 71 -0.158038 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.560843D-02 + MO Center= -3.3D-07, 1.8D-14, -7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.361109 1 O s 49 -2.105246 2 H s - 72 -2.105246 3 H s 4 1.356311 1 O s - 17 -1.120185 1 O pz 50 -1.024270 2 H s - 73 -1.024270 3 H s 57 0.687048 2 H px - 80 -0.687048 3 H px 59 -0.543301 2 H pz - - Vector 9 Occ=0.000000D+00 E= 9.425703D-02 - MO Center= -2.1D-08, 1.6D-10, 3.5D-01, r^2= 7.1D+00 + 5 5.360783 1 O s 49 -2.105091 2 H s + 72 -2.105092 3 H s 4 1.356169 1 O s + 17 -1.120187 1 O pz 50 -1.024247 2 H s + 73 -1.024247 3 H s 57 0.687002 2 H px + 80 -0.687002 3 H px 59 -0.543262 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.425704D-02 + MO Center= -1.5D-08, -4.4D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.489326 1 O py 58 -0.305364 2 H py - 81 -0.305364 3 H py - - Vector 10 Occ=0.000000D+00 E= 9.868887D-02 - MO Center= -2.0D-06, -3.3D-10, 1.6D-01, r^2= 8.1D+00 + 16 1.489325 1 O py 58 -0.305363 2 H py + 81 -0.305363 3 H py + + Vector 10 Occ=0.000000D+00 E= 9.868922D-02 + MO Center= -1.8D-06, 4.5D-14, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.468496 1 O pz 49 0.602168 2 H s - 72 0.602160 3 H s 50 -0.352185 2 H s - 73 -0.352196 3 H s 59 -0.298160 2 H pz - 82 -0.298163 3 H pz 57 0.273787 2 H px - 80 -0.273790 3 H px 4 0.245488 1 O s - - Vector 11 Occ=0.000000D+00 E= 9.990159D-02 - MO Center= 2.4D-06, 3.3D-13, -8.2D-01, r^2= 1.1D+01 + 17 1.468470 1 O pz 49 0.602145 2 H s + 72 0.602138 3 H s 50 -0.352218 2 H s + 73 -0.352227 3 H s 59 -0.298170 2 H pz + 82 -0.298173 3 H pz 57 0.273802 2 H px + 80 -0.273805 3 H px 4 0.245498 1 O s + + Vector 11 Occ=0.000000D+00 E= 9.990723D-02 + MO Center= 2.0D-06, -2.8D-15, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.881754 2 H s 73 -2.881753 3 H s - 49 2.074797 2 H s 72 -2.074798 3 H s - 15 -1.535126 1 O px 57 -0.916491 2 H px - 80 -0.916490 3 H px 59 0.901497 2 H pz - 82 -0.901496 3 H pz 12 -0.533037 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.475832D-01 - MO Center= -3.6D-08, -5.4D-11, 6.4D-01, r^2= 8.8D+00 + 50 2.881804 2 H s 73 -2.881803 3 H s + 49 2.074566 2 H s 72 -2.074568 3 H s + 15 -1.534984 1 O px 57 -0.916437 2 H px + 80 -0.916436 3 H px 59 0.901467 2 H pz + 82 -0.901466 3 H pz 12 -0.532969 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.475842D-01 + MO Center= -1.6D-08, -5.7D-15, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.213223 1 O px 49 -2.851164 2 H s - 72 2.851164 3 H s 50 -2.161405 2 H s - 73 2.161405 3 H s 12 1.380977 1 O px - 48 -0.932200 2 H s 71 0.932200 3 H s - 31 0.575175 1 O d 1 - - Vector 13 Occ=0.000000D+00 E= 1.677140D-01 - MO Center= 4.1D-08, 5.9D-11, -1.8D-01, r^2= 6.3D+00 + 15 3.213294 1 O px 49 -2.851208 2 H s + 72 2.851208 3 H s 50 -2.161582 2 H s + 73 2.161582 3 H s 12 1.380992 1 O px + 48 -0.932206 2 H s 71 0.932206 3 H s + 31 0.575183 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.677142D-01 + MO Center= 4.8D-08, -5.0D-15, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.441169 1 O s 49 -1.642382 2 H s - 72 -1.642382 3 H s 59 -0.988851 2 H pz - 82 -0.988851 3 H pz 57 -0.603966 2 H px - 80 0.603965 3 H px 17 0.459643 1 O pz - 4 0.436494 1 O s 30 -0.423487 1 O d 0 - + 5 3.441076 1 O s 49 -1.642323 2 H s + 72 -1.642324 3 H s 59 -0.988853 2 H pz + 82 -0.988853 3 H pz 57 -0.603976 2 H px + 80 0.603976 3 H px 17 0.459668 1 O pz + 4 0.436458 1 O s 30 -0.423490 1 O d 0 + Vector 14 Occ=0.000000D+00 E= 1.909067D-01 - MO Center= -5.0D-08, 4.8D-11, -5.1D-01, r^2= 5.9D+00 + MO Center= -3.8D-08, 7.1D-15, -5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.575048 2 H py 81 -1.575048 3 H py - 28 -0.469429 1 O d -2 55 0.227376 2 H py + 58 1.575049 2 H py 81 -1.575049 3 H py + 28 -0.469428 1 O d -2 55 0.227376 2 H py 78 -0.227376 3 H py 65 -0.184073 2 H d -2 88 -0.184073 3 H d -2 66 0.166287 2 H d -1 89 -0.166287 3 H d -1 - - Vector 15 Occ=0.000000D+00 E= 2.136239D-01 - MO Center= 4.5D-08, 7.1D-10, -2.7D-01, r^2= 6.4D+00 + + Vector 15 Occ=0.000000D+00 E= 2.136237D-01 + MO Center= 3.4D-08, 1.1D-13, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.980112 1 O py 58 -1.716391 2 H py - 81 -1.716391 3 H py 13 1.474192 1 O py - 29 -0.393664 1 O d -1 55 -0.267900 2 H py - 78 -0.267900 3 H py 65 0.245788 2 H d -2 - 88 -0.245788 3 H d -2 - - Vector 16 Occ=0.000000D+00 E= 2.154101D-01 - MO Center= 6.8D-09, -5.5D-10, 2.4D-01, r^2= 6.8D+00 + 16 1.980111 1 O py 58 -1.716389 2 H py + 81 -1.716389 3 H py 13 1.474191 1 O py + 29 -0.393665 1 O d -1 55 -0.267899 2 H py + 78 -0.267899 3 H py 65 0.245787 2 H d -2 + 88 -0.245787 3 H d -2 + + Vector 16 Occ=0.000000D+00 E= 2.154110D-01 + MO Center= 1.5D-09, -1.2D-13, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.595202 1 O s 49 -3.859559 2 H s - 72 -3.859558 3 H s 17 -2.512168 1 O pz - 14 -1.990548 1 O pz 4 1.466831 1 O s - 48 -1.067113 2 H s 71 -1.067113 3 H s - 59 0.622426 2 H pz 82 0.622426 3 H pz - - Vector 17 Occ=0.000000D+00 E= 3.077187D-01 - MO Center= -2.1D-07, 5.1D-12, -3.1D-01, r^2= 8.0D+00 + 5 7.595151 1 O s 49 -3.859506 2 H s + 72 -3.859505 3 H s 17 -2.512160 1 O pz + 14 -1.990532 1 O pz 4 1.466762 1 O s + 48 -1.067108 2 H s 71 -1.067108 3 H s + 59 0.622433 2 H pz 82 0.622433 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.077189D-01 + MO Center= -1.2D-07, 2.4D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 3.998121 2 H px 80 3.998123 3 H px - 15 -3.406526 1 O px 49 -3.095192 2 H s - 72 3.095196 3 H s 59 1.753364 2 H pz - 82 -1.753362 3 H pz 12 -1.192378 1 O px - 50 0.824266 2 H s 73 -0.824265 3 H s - - Vector 18 Occ=0.000000D+00 E= 3.119028D-01 - MO Center= -2.3D-06, 4.3D-12, -8.2D-01, r^2= 8.0D+00 + 57 3.998104 2 H px 80 3.998105 3 H px + 15 -3.406532 1 O px 49 -3.095158 2 H s + 72 3.095160 3 H s 59 1.753382 2 H pz + 82 -1.753381 3 H pz 12 -1.192384 1 O px + 50 0.824269 2 H s 73 -0.824269 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.119047D-01 + MO Center= -2.4D-06, 7.0D-16, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.655829 1 O s 49 -4.839445 2 H s - 72 -4.839455 3 H s 4 4.120181 1 O s - 57 2.083480 2 H px 80 -2.083482 3 H px - 59 -1.787812 2 H pz 82 -1.787817 3 H pz - 50 -0.750660 2 H s 73 -0.750664 3 H s - - Vector 19 Occ=0.000000D+00 E= 3.237056D-01 - MO Center= 2.4D-06, -5.1D-12, -9.1D-01, r^2= 7.4D+00 + 5 8.655942 1 O s 49 -4.839478 2 H s + 72 -4.839490 3 H s 4 4.120160 1 O s + 57 2.083481 2 H px 80 -2.083484 3 H px + 59 -1.787810 2 H pz 82 -1.787815 3 H pz + 50 -0.750680 2 H s 73 -0.750684 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.237070D-01 + MO Center= 2.4D-06, 8.2D-16, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.704376 2 H s 72 -7.704368 3 H s - 57 -2.976201 2 H px 80 -2.976198 3 H px - 59 2.150963 2 H pz 82 -2.150960 3 H pz - 50 2.005826 2 H s 73 -2.005824 3 H s - 15 -1.947015 1 O px 12 -1.650181 1 O px - - Vector 20 Occ=0.000000D+00 E= 4.553521D-01 - MO Center= -5.2D-09, 4.1D-13, 2.2D-01, r^2= 6.2D+00 + 49 7.704420 2 H s 72 -7.704412 3 H s + 57 -2.976237 2 H px 80 -2.976234 3 H px + 59 2.150959 2 H pz 82 -2.150956 3 H pz + 50 2.005894 2 H s 73 -2.005893 3 H s + 15 -1.947021 1 O px 12 -1.650180 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.553522D-01 + MO Center= 2.0D-08, 1.8D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.636232 2 H s 72 -9.636232 3 H s - 12 -3.599100 1 O px 15 -3.036050 1 O px - 57 -2.463404 2 H px 80 -2.463404 3 H px - 31 -1.944850 1 O d 1 48 1.887588 2 H s - 71 -1.887588 3 H s 50 1.499589 2 H s - - Vector 21 Occ=0.000000D+00 E= 4.946298D-01 - MO Center= -2.8D-08, 2.7D-12, -6.5D-01, r^2= 4.1D+00 + 49 9.636276 2 H s 72 -9.636276 3 H s + 12 -3.599098 1 O px 15 -3.036061 1 O px + 57 -2.463419 2 H px 80 -2.463419 3 H px + 31 -1.944845 1 O d 1 48 1.887584 2 H s + 71 -1.887584 3 H s 50 1.499607 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.946303D-01 + MO Center= -3.0D-08, 3.9D-15, -6.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.974111 1 O s 49 -4.449492 2 H s - 72 -4.449492 3 H s 4 1.558069 1 O s - 32 1.185848 1 O d 2 59 -1.129889 2 H pz - 82 -1.129889 3 H pz 17 -0.936582 1 O pz - 30 -0.900654 1 O d 0 14 0.873020 1 O pz - + 5 6.974115 1 O s 49 -4.449486 2 H s + 72 -4.449485 3 H s 4 1.558048 1 O s + 32 1.185847 1 O d 2 59 -1.129896 2 H pz + 82 -1.129896 3 H pz 17 -0.936580 1 O pz + 30 -0.900661 1 O d 0 14 0.873038 1 O pz + Vector 22 Occ=0.000000D+00 E= 5.450087D-01 - MO Center= -9.4D-09, -1.3D-11, 2.9D-01, r^2= 4.2D+00 + MO Center= -2.0D-08, 1.9D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.178057 1 O s 49 -2.017077 2 H s - 72 -2.017078 3 H s 14 -1.957663 1 O pz - 17 -1.895047 1 O pz 30 1.610434 1 O d 0 - 4 1.012696 1 O s 59 1.002180 2 H pz - 82 1.002179 3 H pz 57 0.620051 2 H px - + 5 3.178110 1 O s 49 -2.017107 2 H s + 72 -2.017107 3 H s 14 -1.957662 1 O pz + 17 -1.895055 1 O pz 30 1.610433 1 O d 0 + 4 1.012703 1 O s 59 1.002172 2 H pz + 82 1.002172 3 H pz 57 0.620055 2 H px + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.294928317193 0.000000000000 -0.000000113725 - 0.000000000000 6.554085601438 0.000000000000 - -0.000000113725 0.000000000000 4.259157284244 - + 2.294936435002 0.000000000000 -0.000000084749 + 0.000000000000 6.554085837117 0.000000000000 + -0.000000084749 0.000000000000 4.259149402115 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711599 -0.357598 -0.357598 0.003596 - - 2 2 0 0 -3.360265 -3.793177 -3.793177 4.226088 + 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 -0.711600 -0.357597 -0.357597 0.003594 + + 2 2 0 0 -3.360270 -3.793175 -3.793175 4.226080 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.854192 -2.927096 -2.927096 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.854195 -2.927097 -2.927097 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.851744 -3.451499 -3.451499 2.051255 - + 2 0 0 2 -4.851741 -3.451502 -3.451502 2.051262 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4210,18 +4495,21 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -4231,19 +4519,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -4252,7 +4539,9 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 1.540600125548077E-006 + Grid integrated density: 10.000000447197 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.541909041052727E-006 Iterative solution of linear equations @@ -4260,84 +4549,89 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 465.6 + Start time 58.9 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.00D+01 477.4 - 2 6 4.86D+01 494.7 - 3 9 7.79D+00 512.4 - 4 12 1.28D+00 529.6 - 5 15 1.10D-01 546.7 - 6 18 4.39D-03 564.0 - 7 21 7.01D-04 583.1 - 8 24 4.93D-05 600.2 + 1 3 6.00D+01 59.3 + 2 6 4.86D+01 59.8 + 3 9 7.79D+00 60.4 + 4 12 1.28D+00 60.9 + 5 15 1.09D-01 61.5 + 6 18 4.38D-03 62.0 + 7 21 7.09D-04 62.5 + 8 24 4.91D-05 63.1 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.1277 0.0000 0.0000 - 2 0.0000 10.7430 0.0000 - 3 0.0000 0.0000 10.7875 + 1 11.1278 -0.0000 0.0000 + 2 0.0000 10.7431 -0.0000 + 3 0.0000 0.0000 10.7879 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.1276935 0.0000000 0.0000002 - Y 0.0000000 10.7429997 0.0000000 - Z 0.0000002 0.0000000 10.7874796 + X 11.1277630 -0.0000000 0.0000001 + Y 0.0000000 10.7431043 -0.0000000 + Z 0.0000001 0.0000000 10.7878738 ----------------------------------------------- - Eigenvalues = 11.1276935 10.7429997 10.7874796 - Isotropic = 10.8860576 - Anisotropic = 0.3644951 + Eigenvalues = 11.1277630 10.7431043 10.7878738 + Isotropic = 10.8862470 + Anisotropic = 0.2974847 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0431 0.0000 0.0000 + 1 0.0432 0.0000 0.0000 2 0.0000 0.0977 0.0000 - 3 0.0000 0.0000 0.0585 - - average: 10.8860576018107 + I 6.646334838981857E-002 - + 3 0.0000 -0.0000 0.0586 + + average: 10.8862470323599 + I 6.647389388244583E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4273 0.0000 - 2 0.7788 0.0000 0.0000 + 1 -0.0000 0.4273 -0.0000 + 2 0.7788 -0.0000 -0.0000 3 0.0000 0.0000 0.0000 - + Imaginary part: 1 2 3 - 1 0.0000 -0.0370 0.0000 + 1 0.0000 -0.0370 -0.0000 2 -0.0838 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: 8.066210654022357E-009 + I -9.052070216699896E-009 - + 3 -0.0000 -0.0000 -0.0000 + average: -8.150770575860428E-010 + I 6.887511039765856E-009 + Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_4.ramanpol_0002-2 + ramanpolfile= + ./h2o_raman_4.ramanpol_0002-2 + + + ramanpol_read: failed to open ./h2o_raman_4.ramanpol_0002-2 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4349,7 +4643,7 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4368,13 +4662,13 @@ File ./h2o_raman_4.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 @@ -4382,12 +4676,12 @@ File ./h2o_raman_4.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 13.0 590 + O 0.60 70 13.0 590 + H 0.35 60 16.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4402,7 +4696,7 @@ File ./h2o_raman_4.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 @@ -4416,272 +4710,285 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 492.8 - Time prior to 1st pass: 492.8 + Time after variat. SCF: 30.9 + Time prior to 1st pass: 30.9 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.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 = 411517794 + Grid integrated density: 10.000000491233 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12956352 + Heap Space remaining (MW): 13.07 13066948 Stack Space remaining (MW): 13.11 13106452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660352752 -8.56D+01 1.91D-04 3.88D-04 494.3 - d= 0,ls=0.0,diis 2 -76.4660536587 -1.84D-05 6.97D-05 1.52D-04 495.8 - d= 0,ls=0.0,diis 3 -76.4660545363 -8.78D-07 3.79D-05 1.44D-04 497.3 - d= 0,ls=0.0,diis 4 -76.4660663451 -1.18D-05 3.42D-06 9.69D-07 498.8 - d= 0,ls=0.0,diis 5 -76.4660664322 -8.71D-08 3.12D-07 8.15D-09 500.3 - d= 0,ls=0.0,diis 6 -76.4660664330 -8.02D-10 1.07D-08 6.11D-12 501.7 + d= 0,ls=0.0,diis 1 -76.4660365443 -8.56D+01 1.91D-04 3.88D-04 31.1 + Grid integrated density: 10.000000493280 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4660549578 -1.84D-05 6.97D-05 1.52D-04 31.1 + Grid integrated density: 10.000000492198 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4660557707 -8.13D-07 3.79D-05 1.44D-04 31.2 + Grid integrated density: 10.000000492835 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4660675865 -1.18D-05 3.42D-06 9.70D-07 31.3 + Grid integrated density: 10.000000492791 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4660676736 -8.71D-08 3.11D-07 8.15D-09 31.3 + Grid integrated density: 10.000000492795 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4660676744 -8.02D-10 1.06D-08 6.12D-12 31.4 - Total DFT energy = -76.466066433003 - One electron energy = -122.825891104528 - Coulomb energy = 46.576999976735 - Exchange-Corr. energy = -9.315692438289 - Nuclear repulsion energy = 9.098517133078 + Total DFT energy = -76.466067674404 + One electron energy = -122.825893143025 + Coulomb energy = 46.577001655027 + Exchange-Corr. energy = -9.315693809744 + Nuclear repulsion energy = 9.098517623338 - Numeric. integr. density = 9.999999989298 - - Total iterative time = 8.9s + Numeric. integr. density = 10.000000492795 + Total iterative time = 0.5s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878117D+01 - MO Center= -1.8D-09, -2.9D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.4D-09, -1.7D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974126 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.328116D-01 - MO Center= -1.5D-08, 3.7D-12, -8.5D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.328115D-01 + MO Center= -1.1D-08, 3.3D-17, -8.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.481996 1 O s 4 0.278712 1 O s - - Vector 3 Occ=2.000000D+00 E=-4.850320D-01 - MO Center= 2.0D-08, 5.4D-14, -9.6D-02, r^2= 7.8D-01 + 2 0.481995 1 O s 4 0.278712 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.850325D-01 + MO Center= 1.5D-08, -4.5D-17, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.324585 1 O px 6 0.301349 1 O px 48 0.227785 2 H s 71 -0.227785 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.471111D-01 - MO Center= 2.8D-09, 4.8D-12, 1.8D-01, r^2= 7.5D-01 + + Vector 4 Occ=2.000000D+00 E=-3.471109D-01 + MO Center= 2.0D-09, 7.8D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359461 1 O pz 4 0.346460 1 O s 8 0.320269 1 O pz 14 0.205423 1 O pz - 2 0.200647 1 O s 48 -0.175627 2 H s - 71 -0.175627 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.698670D-01 - MO Center= -2.5D-09, -1.1D-11, 7.2D-02, r^2= 7.2D-01 + 2 0.200647 1 O s 48 -0.175626 2 H s + 71 -0.175626 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.698665D-01 + MO Center= -1.9D-09, -1.8D-15, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428130 1 O py 7 0.365006 1 O py - 13 0.323786 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.192599D-02 - MO Center= 9.9D-08, -8.6D-11, -7.7D-01, r^2= 7.3D+00 + 10 0.428129 1 O py 7 0.365006 1 O py + 13 0.323787 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.192496D-02 + MO Center= 7.6D-08, 1.5D-15, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.490310 1 O s 50 -0.466520 2 H s - 73 -0.466520 3 H s 4 0.368620 1 O s - 49 -0.355547 2 H s 72 -0.355547 3 H s - 14 -0.191102 1 O pz 2 0.150132 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.531706D-02 - MO Center= -1.7D-07, -3.3D-12, -7.6D-01, r^2= 1.5D+01 + 5 0.490082 1 O s 50 -0.466488 2 H s + 73 -0.466488 3 H s 4 0.368535 1 O s + 49 -0.355443 2 H s 72 -0.355443 3 H s + 14 -0.191074 1 O pz 2 0.150135 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.532509D-02 + MO Center= -1.1D-07, 4.2D-16, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.653376 2 H s 73 -2.653376 3 H s - 49 0.812445 2 H s 72 -0.812445 3 H s - 15 -0.649808 1 O px 12 -0.343894 1 O px - 48 0.159881 2 H s 71 -0.159881 3 H s - - Vector 8 Occ=0.000000D+00 E= 6.632493D-02 - MO Center= 3.5D-07, 3.8D-12, -5.7D-02, r^2= 1.4D+01 + 50 2.652982 2 H s 73 -2.652982 3 H s + 49 0.811943 2 H s 72 -0.811943 3 H s + 15 -0.649487 1 O px 12 -0.343721 1 O px + 48 0.159794 2 H s 71 -0.159794 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.632962D-02 + MO Center= 3.1D-07, -3.4D-14, -5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.420793 1 O s 49 -2.144488 2 H s - 72 -2.144487 3 H s 4 1.378721 1 O s - 17 -1.145413 1 O pz 50 -1.020153 2 H s - 73 -1.020153 3 H s 57 0.684764 2 H px - 80 -0.684764 3 H px 59 -0.541657 2 H pz - - Vector 9 Occ=0.000000D+00 E= 9.413586D-02 - MO Center= 2.0D-08, 1.4D-10, 3.5D-01, r^2= 7.1D+00 + 5 5.420479 1 O s 49 -2.144349 2 H s + 72 -2.144349 3 H s 4 1.378577 1 O s + 17 -1.145444 1 O pz 50 -1.020126 2 H s + 73 -1.020126 3 H s 57 0.684718 2 H px + 80 -0.684718 3 H px 59 -0.541605 2 H pz + + Vector 9 Occ=0.000000D+00 E= 9.413584D-02 + MO Center= 1.5D-08, 5.5D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.498961 1 O py 58 -0.313581 2 H py + 16 1.498962 1 O py 58 -0.313581 2 H py 81 -0.313581 3 H py - - Vector 10 Occ=0.000000D+00 E= 9.906081D-02 - MO Center= 1.0D-06, -3.0D-10, 1.6D-01, r^2= 8.2D+00 + + Vector 10 Occ=0.000000D+00 E= 9.906130D-02 + MO Center= 9.0D-07, -2.5D-14, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.451837 1 O pz 49 0.531337 2 H s - 72 0.531341 3 H s 50 -0.371409 2 H s - 73 -0.371404 3 H s 5 0.357192 1 O s - 59 -0.323540 2 H pz 82 -0.323539 3 H pz - 4 0.294113 1 O s 57 0.293466 2 H px - - Vector 11 Occ=0.000000D+00 E= 1.017117D-01 - MO Center= -1.3D-06, 1.1D-13, -8.2D-01, r^2= 1.1D+01 + 17 1.451799 1 O pz 49 0.531304 2 H s + 72 0.531308 3 H s 50 -0.371452 2 H s + 73 -0.371448 3 H s 5 0.357326 1 O s + 59 -0.323553 2 H pz 82 -0.323551 3 H pz + 4 0.294127 1 O s 57 0.293486 2 H px + + Vector 11 Occ=0.000000D+00 E= 1.017198D-01 + MO Center= -1.2D-06, 1.3D-15, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.928863 2 H s 73 -2.928864 3 H s - 49 2.181498 2 H s 72 -2.181498 3 H s - 15 -1.597393 1 O px 57 -0.932761 2 H px - 80 -0.932762 3 H px 59 0.921501 2 H pz - 82 -0.921501 3 H pz 12 -0.564659 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.479442D-01 - MO Center= 3.9D-08, -5.4D-11, 6.4D-01, r^2= 8.7D+00 + 50 2.928838 2 H s 73 -2.928839 3 H s + 49 2.181024 2 H s 72 -2.181023 3 H s + 15 -1.597052 1 O px 57 -0.932700 2 H px + 80 -0.932701 3 H px 59 0.921423 2 H pz + 82 -0.921424 3 H pz 12 -0.564456 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.479470D-01 + MO Center= 1.3D-08, -1.2D-14, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.198339 1 O px 49 -2.814055 2 H s - 72 2.814055 3 H s 50 -2.135815 2 H s - 73 2.135815 3 H s 12 1.398406 1 O px - 48 -0.948500 2 H s 71 0.948500 3 H s - 31 0.583704 1 O d 1 - - Vector 13 Occ=0.000000D+00 E= 1.683194D-01 - MO Center= -3.8D-08, 5.9D-11, -1.9D-01, r^2= 6.2D+00 + 15 3.198438 1 O px 49 -2.814095 2 H s + 72 2.814095 3 H s 50 -2.136134 2 H s + 73 2.136134 3 H s 12 1.398393 1 O px + 48 -0.948491 2 H s 71 0.948491 3 H s + 31 0.583709 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.683196D-01 + MO Center= -5.4D-08, 7.7D-15, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.435579 1 O s 49 -1.652053 2 H s - 72 -1.652052 3 H s 59 -0.986283 2 H pz - 82 -0.986283 3 H pz 57 -0.620131 2 H px - 80 0.620131 3 H px 17 0.456667 1 O pz - 4 0.448832 1 O s 30 -0.424578 1 O d 0 - - Vector 14 Occ=0.000000D+00 E= 1.912512D-01 - MO Center= 5.0D-08, 4.8D-11, -5.0D-01, r^2= 5.9D+00 + 5 3.435527 1 O s 49 -1.652009 2 H s + 72 -1.652008 3 H s 59 -0.986285 2 H pz + 82 -0.986285 3 H pz 57 -0.620135 2 H px + 80 0.620135 3 H px 17 0.456687 1 O pz + 4 0.448802 1 O s 30 -0.424580 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.912511D-01 + MO Center= 3.8D-08, 1.1D-14, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.589710 2 H py 81 -1.589710 3 H py - 28 -0.474229 1 O d -2 55 0.233758 2 H py - 78 -0.233758 3 H py 65 -0.186303 2 H d -2 + 58 1.589709 2 H py 81 -1.589709 3 H py + 28 -0.474230 1 O d -2 55 0.233759 2 H py + 78 -0.233759 3 H py 65 -0.186303 2 H d -2 88 -0.186303 3 H d -2 66 0.167836 2 H d -1 89 -0.167836 3 H d -1 - - Vector 15 Occ=0.000000D+00 E= 2.140946D-01 - MO Center= -4.5D-08, 6.4D-10, -2.7D-01, r^2= 6.4D+00 + + Vector 15 Occ=0.000000D+00 E= 2.140947D-01 + MO Center= -3.4D-08, 7.8D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.988322 1 O py 58 -1.728166 2 H py - 81 -1.728166 3 H py 13 1.503687 1 O py - 29 -0.397258 1 O d -1 55 -0.275962 2 H py + 16 1.988324 1 O py 58 -1.728168 2 H py + 81 -1.728168 3 H py 13 1.503688 1 O py + 29 -0.397258 1 O d -1 55 -0.275963 2 H py 78 -0.275963 3 H py 65 0.248222 2 H d -2 88 -0.248222 3 H d -2 - - Vector 16 Occ=0.000000D+00 E= 2.160274D-01 - MO Center= -5.5D-09, -4.9D-10, 2.3D-01, r^2= 6.8D+00 + + Vector 16 Occ=0.000000D+00 E= 2.160281D-01 + MO Center= 2.6D-09, -7.9D-14, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.564013 1 O s 49 -3.847395 2 H s - 72 -3.847396 3 H s 17 -2.514740 1 O pz - 14 -2.014303 1 O pz 4 1.481419 1 O s - 48 -1.089669 2 H s 71 -1.089669 3 H s - 59 0.646125 2 H pz 82 0.646125 3 H pz - - Vector 17 Occ=0.000000D+00 E= 3.082837D-01 - MO Center= 1.6D-07, 5.1D-12, -3.1D-01, r^2= 8.0D+00 + 5 7.563965 1 O s 49 -3.847349 2 H s + 72 -3.847350 3 H s 17 -2.514734 1 O pz + 14 -2.014293 1 O pz 4 1.481364 1 O s + 48 -1.089664 2 H s 71 -1.089664 3 H s + 59 0.646139 2 H pz 82 0.646139 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.082841D-01 + MO Center= 1.3D-07, -5.2D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.062859 2 H px 80 4.062858 3 H px - 15 -3.436123 1 O px 49 -3.223227 2 H s - 72 3.223223 3 H s 59 1.774024 2 H pz - 82 -1.774026 3 H pz 12 -1.204967 1 O px - 50 0.847849 2 H s 73 -0.847849 3 H s - - Vector 18 Occ=0.000000D+00 E= 3.136665D-01 - MO Center= 2.1D-06, 4.7D-12, -8.2D-01, r^2= 8.0D+00 + 57 4.062989 2 H px 80 4.062989 3 H px + 15 -3.436050 1 O px 49 -3.223573 2 H s + 72 3.223571 3 H s 59 1.773929 2 H pz + 82 -1.773930 3 H pz 12 -1.204873 1 O px + 50 0.847790 2 H s 73 -0.847790 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.136686D-01 + MO Center= 2.3D-06, 1.0D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.783157 1 O s 49 -4.927783 2 H s - 72 -4.927774 3 H s 4 4.156118 1 O s - 57 2.089324 2 H px 80 -2.089323 3 H px - 59 -1.794476 2 H pz 82 -1.794472 3 H pz - 50 -0.753514 2 H s 73 -0.753510 3 H s - - Vector 19 Occ=0.000000D+00 E= 3.259142D-01 - MO Center= -2.2D-06, -5.1D-12, -9.0D-01, r^2= 7.4D+00 + 5 8.783260 1 O s 49 -4.927813 2 H s + 72 -4.927801 3 H s 4 4.156099 1 O s + 57 2.089331 2 H px 80 -2.089328 3 H px + 59 -1.794469 2 H pz 82 -1.794465 3 H pz + 50 -0.753533 2 H s 73 -0.753530 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.259172D-01 + MO Center= -2.3D-06, 4.7D-16, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.929873 2 H s 72 -7.929881 3 H s - 57 -3.033032 2 H px 80 -3.033035 3 H px - 59 2.164834 2 H pz 82 -2.164837 3 H pz - 50 2.024267 2 H s 73 -2.024268 3 H s - 15 -1.968237 1 O px 12 -1.666110 1 O px - - Vector 20 Occ=0.000000D+00 E= 4.551469D-01 - MO Center= 1.3D-08, 4.0D-13, 2.3D-01, r^2= 6.2D+00 + 49 7.929672 2 H s 72 -7.929679 3 H s + 57 -3.032841 2 H px 80 -3.032844 3 H px + 59 2.164908 2 H pz 82 -2.164911 3 H pz + 50 2.024416 2 H s 73 -2.024417 3 H s + 15 -1.968429 1 O px 12 -1.666123 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.551480D-01 + MO Center= -2.4D-08, 8.2D-16, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.704769 2 H s 72 -9.704769 3 H s - 12 -3.657291 1 O px 15 -3.025144 1 O px - 57 -2.459435 2 H px 80 -2.459435 3 H px - 31 -1.977066 1 O d 1 48 1.955303 2 H s - 71 -1.955303 3 H s 50 1.499477 2 H s - - Vector 21 Occ=0.000000D+00 E= 4.954442D-01 - MO Center= 1.6D-08, 2.7D-12, -6.4D-01, r^2= 4.1D+00 + 49 9.704829 2 H s 72 -9.704829 3 H s + 12 -3.657305 1 O px 15 -3.025207 1 O px + 57 -2.459445 2 H px 80 -2.459445 3 H px + 31 -1.977064 1 O d 1 48 1.955307 2 H s + 71 -1.955307 3 H s 50 1.499544 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.954443D-01 + MO Center= 3.0D-08, 3.9D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.917532 1 O s 49 -4.407506 2 H s - 72 -4.407506 3 H s 4 1.589217 1 O s - 32 1.204386 1 O d 2 59 -1.112248 2 H pz - 82 -1.112248 3 H pz 17 -0.923616 1 O pz - 30 -0.896764 1 O d 0 14 0.862375 1 O pz - - Vector 22 Occ=0.000000D+00 E= 5.451385D-01 - MO Center= 8.9D-09, -1.3D-11, 2.9D-01, r^2= 4.2D+00 + 5 6.917587 1 O s 49 -4.407530 2 H s + 72 -4.407530 3 H s 4 1.589220 1 O s + 32 1.204383 1 O d 2 59 -1.112255 2 H pz + 82 -1.112255 3 H pz 17 -0.923620 1 O pz + 30 -0.896764 1 O d 0 14 0.862379 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.451386D-01 + MO Center= 2.1D-08, 7.5D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.088844 1 O s 14 -1.952695 1 O pz - 49 -1.957809 2 H s 72 -1.957808 3 H s - 17 -1.886780 1 O pz 30 1.609057 1 O d 0 - 59 1.021875 2 H pz 82 1.021875 3 H pz - 4 0.961424 1 O s 57 0.601513 2 H px - + 5 3.088832 1 O s 14 -1.952692 1 O pz + 49 -1.957800 2 H s 72 -1.957800 3 H s + 17 -1.886778 1 O pz 30 1.609055 1 O d 0 + 59 1.021877 2 H pz 82 1.021877 3 H pz + 4 0.961419 1 O s 57 0.601511 2 H px + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.259902914583 0.000000000000 0.000000114615 - 0.000000000000 6.452092120587 0.000000000000 - 0.000000114615 0.000000000000 4.192189206004 - + 2.259894854433 0.000000000000 0.000000085743 + 0.000000000000 6.452091883510 0.000000000000 + 0.000000085743 0.000000000000 4.192197029078 + 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 -0.710774 -0.361005 -0.361005 0.011236 - - 2 2 0 0 -3.370678 -3.765159 -3.765159 4.159640 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.840782 -2.920391 -2.920391 0.000000 + 1 0 0 1 -0.710774 -0.361006 -0.361006 0.011238 + + 2 2 0 0 -3.370674 -3.765161 -3.765161 4.159648 + 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 -5.840785 -2.920392 -2.920392 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.848494 -3.434227 -3.434227 2.019960 - + 2 0 0 2 -4.848498 -3.434225 -3.434225 2.019953 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4694,18 +5001,21 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -4715,19 +5025,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -4736,7 +5045,9 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 1.848828319147513E-007 + Grid integrated density: 10.000000492795 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.848986552003213E-007 Iterative solution of linear equations @@ -4744,93 +5055,102 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 612.6 + Start time 64.6 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.81D+01 624.7 - 2 6 4.79D+01 642.9 - 3 9 7.69D+00 660.3 - 4 12 1.19D+00 676.8 - 5 15 1.07D-01 694.7 - 6 18 4.23D-03 712.8 - 7 21 6.95D-04 729.4 - 8 24 4.92D-05 746.9 + 1 3 5.81D+01 65.0 + 2 6 4.79D+01 65.5 + 3 9 7.69D+00 66.0 + 4 12 1.19D+00 66.6 + 5 15 1.07D-01 67.1 + 6 18 4.23D-03 67.6 + 7 21 6.95D-04 68.2 + 8 24 4.92D-05 68.7 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.9607 0.0000 0.0000 - 2 0.0000 10.6870 0.0000 - 3 0.0000 0.0000 10.6785 + 1 10.9607 -0.0000 -0.0000 + 2 -0.0000 10.6870 0.0000 + 3 -0.0000 -0.0000 10.6785 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9607454 0.0000000 -0.0000002 - Y 0.0000000 10.6869889 0.0000000 - Z -0.0000002 0.0000000 10.6784591 + X 10.9607452 -0.0000000 -0.0000001 + Y -0.0000000 10.6870291 0.0000000 + Z -0.0000001 -0.0000000 10.6784518 ----------------------------------------------- - Eigenvalues = 10.9607454 10.6869889 10.6784591 - Isotropic = 10.7753978 - Anisotropic = 0.2781196 + Eigenvalues = 10.9607452 10.6870291 10.6784518 + Isotropic = 10.7754087 + Anisotropic = 0.2270710 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0419 0.0000 0.0000 - 2 0.0000 0.0964 0.0000 - 3 0.0000 0.0000 0.0574 - - average: 10.7753978153426 + I 6.522634866643012E-002 - + 1 0.0419 -0.0000 -0.0000 + 2 -0.0000 0.0964 -0.0000 + 3 -0.0000 0.0000 0.0574 + + average: 10.7754087064276 + I 6.522685605523604E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 1 0.0000 0.4292 0.0000 2 0.7050 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 3 -0.0000 -0.0000 -0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0371 0.0000 - 2 -0.0759 0.0000 0.0000 + 1 -0.0000 -0.0371 -0.0000 + 2 -0.0759 -0.0000 -0.0000 3 0.0000 0.0000 0.0000 - average: 2.647405464000214E-009 + I -6.487695076586593E-009 - + average: 5.257212281927244E-009 + I -3.927865807639722E-009 + Exiting AOResponse driver routine - Stepsize : 1.022109685384760E-002 + Stepsize : 1.022126967361455E-002 - 3680.21 REAL 115.537525 - 3680.21 IMAGINARY 0.012944 - 3680.21 TOTAL 115.550469 + 3680.51 REAL 115.866691 + 3680.51 IMAGINARY 0.013149 + 3680.51 TOTAL 115.879840 - Writing mini:./h2o_raman_4.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_4.raman_0007-0009_nblock + + + Writing modecounter= 2 (ii,rminfo(ii,1))=( 9, 0.00000000) - ramanpolfile=./h2o_raman_4.ramanpol_0003-1 + ramanpolfile= + ./h2o_raman_4.ramanpol_0003-1 + + + ramanpol_read: failed to open ./h2o_raman_4.ramanpol_0003-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4842,7 +5162,7 @@ Writing modecounter= 2 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4861,13 +5181,13 @@ 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 @@ -4875,12 +5195,12 @@ 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 13.0 590 + O 0.60 70 13.0 590 + H 0.35 60 16.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4895,7 +5215,7 @@ 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 @@ -4909,155 +5229,167 @@ Writing modecounter= 2 TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 611.0 - Time prior to 1st pass: 611.0 + Time after variat. SCF: 35.4 + Time prior to 1st pass: 35.4 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.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 = 411505969 + Grid integrated density: 10.000000463483 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12956352 + Heap Space remaining (MW): 13.07 13067212 Stack Space remaining (MW): 13.11 13106452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660494346 -8.55D+01 1.38D-04 2.00D-04 613.1 - d= 0,ls=0.0,diis 2 -76.4660616354 -1.22D-05 4.09D-05 4.35D-05 614.6 - d= 0,ls=0.0,diis 3 -76.4660608150 8.20D-07 2.40D-05 5.41D-05 616.1 - d= 0,ls=0.0,diis 4 -76.4660652307 -4.42D-06 4.04D-06 1.05D-06 617.6 - d= 0,ls=0.0,diis 5 -76.4660653283 -9.76D-08 4.45D-07 9.05D-09 619.1 - d= 0,ls=0.0,diis 6 -76.4660653293 -9.98D-10 6.07D-08 2.78D-10 620.6 + d= 0,ls=0.0,diis 1 -76.4660506988 -8.55D+01 1.38D-04 2.00D-04 35.6 + Grid integrated density: 10.000000462509 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4660629075 -1.22D-05 4.09D-05 4.35D-05 35.7 + Grid integrated density: 10.000000463100 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4660620752 8.32D-07 2.40D-05 5.41D-05 35.7 + Grid integrated density: 10.000000462712 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4660665009 -4.43D-06 4.04D-06 1.05D-06 35.8 + Grid integrated density: 10.000000462754 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4660665986 -9.77D-08 4.45D-07 9.05D-09 35.9 + Grid integrated density: 10.000000462752 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4660665996 -9.98D-10 6.08D-08 2.78D-10 35.9 - Total DFT energy = -76.466065329344 - One electron energy = -122.762769193209 - Coulomb energy = 46.545837191105 - Exchange-Corr. energy = -9.312125549056 - Nuclear repulsion energy = 9.062992221816 + Total DFT energy = -76.466066599602 + One electron energy = -122.762770014455 + Coulomb energy = 46.545838041982 + Exchange-Corr. energy = -9.312126891544 + Nuclear repulsion energy = 9.062992264414 - Numeric. integr. density = 10.000000004434 - - Total iterative time = 9.6s + Numeric. integr. density = 10.000000462752 + Total iterative time = 0.5s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878176D+01 - MO Center= -3.6D-04, -1.1D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -3.6D-04, 3.5D-20, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974034 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.312679D-01 - MO Center= -3.1D-03, 3.2D-16, -8.4D-02, r^2= 5.0D-01 + MO Center= -3.1D-03, -3.5D-16, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482516 1 O s 4 0.280645 1 O s - - Vector 3 Occ=2.000000D+00 E=-4.837544D-01 - MO Center= 4.2D-03, 2.1D-16, -9.6D-02, r^2= 7.8D-01 + + Vector 3 Occ=2.000000D+00 E=-4.837547D-01 + MO Center= 4.2D-03, 3.5D-17, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325125 1 O px 6 0.301016 1 O px 71 -0.227636 3 H s 48 0.224884 2 H s - - Vector 4 Occ=2.000000D+00 E=-3.468832D-01 - MO Center= 6.4D-04, -6.7D-17, 1.8D-01, r^2= 7.5D-01 + + Vector 4 Occ=2.000000D+00 E=-3.468834D-01 + MO Center= 6.4D-04, 1.6D-15, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345274 1 O s 8 0.320067 1 O pz 14 0.206029 1 O pz 2 0.200243 1 O s 48 -0.175069 2 H s 71 -0.175809 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.695741D-01 - MO Center= -5.1D-04, -6.5D-16, 7.3D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-2.695736D-01 + MO Center= -5.1D-04, -4.2D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428224 1 O py 7 0.365058 1 O py + 10 0.428223 1 O py 7 0.365058 1 O py 13 0.324364 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.237868D-02 - MO Center= 2.2D-02, -3.2D-15, -7.7D-01, r^2= 7.3D+00 + + Vector 6 Occ=0.000000D+00 E=-3.237763D-02 + MO Center= 2.2D-02, 4.2D-15, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.481225 1 O s 50 -0.470821 2 H s - 73 -0.454915 3 H s 4 0.366168 1 O s - 49 -0.356203 2 H s 72 -0.351537 3 H s - 14 -0.191714 1 O pz 2 0.150950 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.509528D-02 - MO Center= -3.1D-02, 3.0D-16, -7.7D-01, r^2= 1.5D+01 + 5 0.480977 1 O s 50 -0.470769 2 H s + 73 -0.454898 3 H s 4 0.366078 1 O s + 49 -0.356079 2 H s 72 -0.351432 3 H s + 14 -0.191682 1 O pz 2 0.150954 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.510315D-02 + MO Center= -3.1D-02, 8.4D-16, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.641516 3 H s 50 2.624495 2 H s - 72 -0.813631 3 H s 49 0.796412 2 H s - 15 -0.645763 1 O px 12 -0.341999 1 O px - 71 -0.160679 3 H s 48 0.157262 2 H s - - Vector 8 Occ=0.000000D+00 E= 6.595381D-02 - MO Center= 6.7D-02, -7.7D-15, -6.7D-02, r^2= 1.4D+01 + 73 -2.641183 3 H s 50 2.624137 2 H s + 72 -0.813258 3 H s 49 0.795948 2 H s + 15 -0.645511 1 O px 12 -0.341883 1 O px + 71 -0.160632 3 H s 48 0.157200 2 H s + + Vector 8 Occ=0.000000D+00 E= 6.595911D-02 + MO Center= 6.7D-02, -1.6D-14, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389549 1 O s 49 -2.131265 2 H s - 72 -2.116936 3 H s 4 1.367328 1 O s - 17 -1.132181 1 O pz 50 -1.072448 2 H s - 73 -0.971855 3 H s 57 0.696342 2 H px - 80 -0.675390 3 H px 59 -0.554273 2 H pz - + 5 5.389193 1 O s 49 -2.131052 2 H s + 72 -2.116816 3 H s 4 1.367171 1 O s + 17 -1.132190 1 O pz 50 -1.072401 2 H s + 73 -0.971850 3 H s 57 0.696266 2 H px + 80 -0.675365 3 H px 59 -0.554212 2 H pz + Vector 9 Occ=0.000000D+00 E= 9.419621D-02 - MO Center= 4.3D-03, -8.3D-15, 3.5D-01, r^2= 7.1D+00 + MO Center= 4.3D-03, -1.5D-15, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494148 1 O py 81 -0.314656 3 H py 58 -0.304297 2 H py - - Vector 10 Occ=0.000000D+00 E= 9.877945D-02 - MO Center= 2.3D-01, 1.9D-14, 1.2D-01, r^2= 8.3D+00 + + Vector 10 Occ=0.000000D+00 E= 9.878009D-02 + MO Center= 2.3D-01, 1.1D-14, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.432846 1 O pz 72 0.995204 3 H s - 50 -0.951918 2 H s 59 -0.483048 2 H pz - 57 0.461263 2 H px 15 0.319580 1 O px - 4 0.253737 1 O s 73 0.253986 3 H s - 5 0.236774 1 O s 14 -0.221702 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.009127D-01 - MO Center= -2.9D-01, 7.0D-16, -7.8D-01, r^2= 1.1D+01 + 17 1.432983 1 O pz 72 0.993897 3 H s + 50 -0.950330 2 H s 59 -0.482569 2 H pz + 57 0.460770 2 H px 15 0.318629 1 O px + 4 0.253811 1 O s 73 0.252201 3 H s + 5 0.237029 1 O s 14 -0.221735 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.009197D-01 + MO Center= -2.9D-01, 6.5D-16, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.938221 3 H s 50 2.744448 2 H s - 49 2.133492 2 H s 72 -2.036688 3 H s - 15 -1.532943 1 O px 80 -0.980172 3 H px - 82 -0.974367 3 H pz 57 -0.830662 2 H px - 59 0.811510 2 H pz 12 -0.537905 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.477604D-01 - MO Center= 1.0D-02, 6.3D-15, 6.4D-01, r^2= 8.7D+00 + 73 -2.938407 3 H s 50 2.745064 2 H s + 49 2.133080 2 H s 72 -2.036957 3 H s + 15 -1.532927 1 O px 80 -0.980053 3 H px + 82 -0.974244 3 H pz 57 -0.830873 2 H px + 59 0.811761 2 H pz 12 -0.537861 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477619D-01 + MO Center= 1.0D-02, 3.7D-15, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206024 1 O px 49 -2.863025 2 H s - 72 2.802935 3 H s 50 -2.155694 2 H s - 73 2.142271 3 H s 12 1.389647 1 O px - 48 -0.939937 2 H s 71 0.940655 3 H s - 31 0.579391 1 O d 1 - - Vector 13 Occ=0.000000D+00 E= 1.680166D-01 - MO Center= 1.9D-03, 6.8D-17, -1.8D-01, r^2= 6.2D+00 + 15 3.206117 1 O px 49 -2.863065 2 H s + 72 2.802996 3 H s 50 -2.155933 2 H s + 73 2.142512 3 H s 12 1.389662 1 O px + 48 -0.939938 2 H s 71 0.940664 3 H s + 31 0.579401 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680168D-01 + MO Center= 1.9D-03, 1.3D-15, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437602 1 O s 49 -1.646869 2 H s - 72 -1.646849 3 H s 59 -0.995789 2 H pz - 82 -0.979315 3 H pz 80 0.619077 3 H px - 57 -0.605104 2 H px 17 0.458309 1 O pz - 4 0.442455 1 O s 30 -0.424054 1 O d 0 - - Vector 14 Occ=0.000000D+00 E= 1.910774D-01 - MO Center= 1.2D-02, -9.2D-15, -5.0D-01, r^2= 5.9D+00 + 5 3.437524 1 O s 49 -1.646812 2 H s + 72 -1.646799 3 H s 59 -0.995791 2 H pz + 82 -0.979317 3 H pz 80 0.619084 3 H px + 57 -0.605113 2 H px 17 0.458333 1 O pz + 4 0.442421 1 O s 30 -0.424056 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.910773D-01 + MO Center= 1.2D-02, -4.9D-15, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.595641 2 H py 81 -1.568719 3 H py @@ -5065,116 +5397,117 @@ TDDFT h2o BP86/aug-cc-pVTZ 78 -0.230524 3 H py 65 -0.187091 2 H d -2 88 -0.183219 3 H d -2 66 0.167611 2 H d -1 89 -0.166468 3 H d -1 - - Vector 15 Occ=0.000000D+00 E= 2.138609D-01 - MO Center= -1.1D-02, -4.2D-14, -2.7D-01, r^2= 6.4D+00 + + Vector 15 Occ=0.000000D+00 E= 2.138608D-01 + MO Center= -1.1D-02, -8.1D-16, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984149 1 O py 81 -1.747648 3 H py 58 -1.696852 2 H py 13 1.489020 1 O py 29 -0.395459 1 O d -1 78 -0.278853 3 H py - 55 -0.265064 2 H py 88 -0.250696 3 H d -2 + 55 -0.265064 2 H py 88 -0.250697 3 H d -2 65 0.243309 2 H d -2 - - Vector 16 Occ=0.000000D+00 E= 2.157199D-01 - MO Center= -2.3D-03, 4.2D-14, 2.3D-01, r^2= 6.8D+00 + + Vector 16 Occ=0.000000D+00 E= 2.157209D-01 + MO Center= -2.3D-03, -5.2D-19, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579667 1 O s 72 -3.865783 3 H s - 49 -3.841316 2 H s 17 -2.513410 1 O pz - 14 -2.002500 1 O pz 4 1.474339 1 O s - 71 -1.103911 3 H s 48 -1.053110 2 H s - 82 0.644671 3 H pz 59 0.623855 2 H pz - - Vector 17 Occ=0.000000D+00 E= 3.079962D-01 - MO Center= 1.2D-02, -2.3D-15, -3.1D-01, r^2= 8.0D+00 + 5 7.579607 1 O s 72 -3.865735 3 H s + 49 -3.841246 2 H s 17 -2.513403 1 O pz + 14 -2.002485 1 O pz 4 1.474266 1 O s + 71 -1.103900 3 H s 48 -1.053108 2 H s + 82 0.644686 3 H pz 59 0.623866 2 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079965D-01 + MO Center= 1.2D-02, 5.8D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.096837 2 H px 80 3.971761 3 H px - 15 -3.415075 1 O px 49 -3.345978 2 H s - 72 2.998685 3 H s 82 -1.833991 3 H pz - 59 1.681982 2 H pz 12 -1.194089 1 O px - 73 -0.858070 3 H s 50 0.803987 2 H s - - Vector 18 Occ=0.000000D+00 E= 3.126891D-01 - MO Center= 2.6D-01, 6.2D-17, -8.2D-01, r^2= 7.9D+00 + 57 4.096704 2 H px 80 3.971875 3 H px + 15 -3.415089 1 O px 49 -3.345665 2 H s + 72 2.998939 3 H s 82 -1.833899 3 H pz + 59 1.682104 2 H pz 12 -1.194092 1 O px + 73 -0.858036 3 H s 50 0.804036 2 H s + + Vector 18 Occ=0.000000D+00 E= 3.126912D-01 + MO Center= 2.6D-01, -4.0D-15, -8.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.669144 1 O s 49 -5.394235 2 H s - 72 -4.314792 3 H s 4 4.115097 1 O s - 57 2.197743 2 H px 59 -2.031853 2 H pz - 80 -1.955615 3 H px 82 -1.531851 3 H pz - 50 -0.957026 2 H s 73 -0.539514 3 H s - - Vector 19 Occ=0.000000D+00 E= 3.249113D-01 - MO Center= -2.7D-01, -1.2D-16, -9.0D-01, r^2= 7.3D+00 + 5 8.669295 1 O s 49 -5.394403 2 H s + 72 -4.314730 3 H s 4 4.115090 1 O s + 57 2.197963 2 H px 59 -2.031729 2 H pz + 80 -1.955416 3 H px 82 -1.531976 3 H pz + 50 -0.956997 2 H s 73 -0.539592 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.249134D-01 + MO Center= -2.7D-01, 9.6D-16, -9.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 8.302074 3 H s 49 -7.282222 2 H s - 80 3.188676 3 H px 57 2.804418 2 H px - 82 2.314665 3 H pz 73 2.077064 3 H s - 59 -1.981323 2 H pz 15 1.947210 1 O px - 50 -1.935335 2 H s 12 1.649465 1 O px - - Vector 20 Occ=0.000000D+00 E= 4.552491D-01 - MO Center= 5.1D-03, 3.0D-15, 2.2D-01, r^2= 6.2D+00 + 72 8.302031 3 H s 49 -7.282285 2 H s + 80 3.188657 3 H px 57 2.804444 2 H px + 82 2.314656 3 H pz 73 2.077155 3 H s + 59 -1.981349 2 H pz 15 1.947255 1 O px + 50 -1.935441 2 H s 12 1.649466 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552495D-01 + MO Center= 5.1D-03, 2.9D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.702745 2 H s 72 -9.637402 3 H s - 12 -3.627990 1 O px 15 -3.030618 1 O px - 57 -2.478905 2 H px 80 -2.443793 3 H px - 31 -1.960837 1 O d 1 71 -1.942526 3 H s - 48 1.899948 2 H s 50 1.501568 2 H s - - Vector 21 Occ=0.000000D+00 E= 4.950400D-01 - MO Center= 3.4D-03, -3.3D-15, -6.4D-01, r^2= 4.1D+00 + 49 9.702785 2 H s 72 -9.637448 3 H s + 12 -3.627997 1 O px 15 -3.030643 1 O px + 57 -2.478917 2 H px 80 -2.443807 3 H px + 31 -1.960836 1 O d 1 71 -1.942528 3 H s + 48 1.899950 2 H s 50 1.501599 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950403D-01 + MO Center= 3.4D-03, -2.5D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945142 1 O s 49 -4.447359 2 H s - 72 -4.408747 3 H s 4 1.573023 1 O s - 32 1.195122 1 O d 2 59 -1.131741 2 H pz - 82 -1.110318 3 H pz 17 -0.929974 1 O pz - 30 -0.898788 1 O d 0 14 0.867968 1 O pz - - Vector 22 Occ=0.000000D+00 E= 5.450733D-01 - MO Center= 1.9D-03, 7.2D-16, 2.9D-01, r^2= 4.2D+00 + 5 6.945172 1 O s 49 -4.447375 2 H s + 72 -4.408748 3 H s 4 1.573012 1 O s + 32 1.195120 1 O d 2 59 -1.131750 2 H pz + 82 -1.110325 3 H pz 17 -0.929974 1 O pz + 30 -0.898793 1 O d 0 14 0.867981 1 O pz + + Vector 22 Occ=0.000000D+00 E= 5.450734D-01 + MO Center= 1.9D-03, -2.5D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.133752 1 O s 49 -1.992292 2 H s - 72 -1.982968 3 H s 14 -1.955454 1 O pz - 17 -1.890957 1 O pz 30 1.609761 1 O d 0 - 82 1.019640 3 H pz 59 1.004467 2 H pz - 4 0.987604 1 O s 57 0.616660 2 H px - + 5 3.133780 1 O s 49 -1.992320 2 H s + 72 -1.982969 3 H s 14 -1.955449 1 O pz + 17 -1.890961 1 O pz 30 1.609759 1 O d 0 + 82 1.019638 3 H pz 59 1.004461 2 H pz + 4 0.987603 1 O s 57 0.616665 2 H px + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277417038038 0.000000000000 0.024329657672 - 0.000000000000 6.503089099948 0.000000000000 - 0.024329657672 0.000000000000 4.225672061910 - + 2.277417018202 0.000000000000 0.024329657496 + 0.000000000000 6.503089038724 0.000000000000 + 0.024329657496 0.000000000000 4.225672020522 + 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 - + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + 1 1 0 0 0.002230 -0.001538 -0.001538 0.005307 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416 - + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.711195 -0.359306 -0.359306 0.007416 + 2 2 0 0 -3.365449 -3.779154 -3.779154 4.192859 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.007358 0.007791 0.007791 -0.022940 - 2 0 2 0 -5.847488 -2.923744 -2.923744 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.847490 -2.923745 -2.923745 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.850120 -3.442865 -3.442865 2.035611 - + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -5187,18 +5520,21 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -5208,19 +5544,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -5229,7 +5564,9 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 9.594874059053739E-007 + Grid integrated density: 10.000000462752 + Requested integration accuracy: 0.10E-13 + SCF residual: 9.604229605494836E-007 Iterative solution of linear equations @@ -5237,84 +5574,89 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 762.9 + Start time 70.4 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.76D+01 774.1 - 2 6 4.83D+01 791.5 - 3 9 7.74D+00 808.7 - 4 12 1.24D+00 825.8 - 5 15 1.08D-01 842.6 - 6 18 4.30D-03 859.8 - 7 21 6.98D-04 877.0 - 8 24 4.93D-05 894.2 + 1 3 5.76D+01 70.8 + 2 6 4.83D+01 71.4 + 3 9 7.74D+00 71.9 + 4 12 1.24D+00 72.5 + 5 15 1.08D-01 73.0 + 6 18 4.29D-03 73.6 + 7 21 7.02D-04 74.1 + 8 24 4.92D-05 74.6 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0440 0.0000 -0.0432 - 2 0.0000 10.7150 0.0000 - 3 -0.0432 0.0000 10.7330 + 1 11.0441 0.0000 -0.0433 + 2 -0.0000 10.7150 0.0000 + 3 -0.0433 -0.0000 10.7332 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0440329 0.0000000 -0.0431893 - Y 0.0000000 10.7149723 0.0000000 - Z -0.0431891 0.0000000 10.7330011 + X 11.0440662 0.0000000 -0.0432749 + Y -0.0000000 10.7150402 0.0000000 + Z -0.0432748 -0.0000000 10.7331857 ----------------------------------------------- - Eigenvalues = 11.0499187 10.7149723 10.7271153 - Isotropic = 10.8306688 - Anisotropic = 0.3290430 + Eigenvalues = 11.0499777 10.7150402 10.7272742 + Isotropic = 10.8307640 + Anisotropic = 0.2686202 ----------------------------------------------- - + Imaginary part: 1 2 3 1 0.0425 0.0000 -0.0005 - 2 0.0000 0.0971 0.0000 - 3 -0.0005 0.0000 0.0580 - - average: 10.8306687737435 + I 6.584336300161438E-002 - + 2 -0.0000 0.0971 0.0000 + 3 -0.0005 -0.0000 0.0580 + + average: 10.8307640145284 + I 6.584860329542865E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4284 0.0000 + 1 -0.0000 0.4284 0.0000 2 0.7417 0.0000 0.0397 3 0.0000 -0.0335 0.0000 - + Imaginary part: 1 2 3 1 0.0000 -0.0371 0.0000 - 2 -0.0798 0.0000 -0.0041 - 3 0.0000 0.0031 0.0000 - average: 7.690854094009853E-009 + I -1.130351596980555E-008 - + 2 -0.0798 -0.0000 -0.0041 + 3 -0.0000 0.0031 -0.0000 + average: -8.365336545659697E-009 + I 1.407038253260373E-008 + Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_4.ramanpol_0003-2 + ramanpolfile= + ./h2o_raman_4.ramanpol_0003-2 + + + ramanpol_read: failed to open ./h2o_raman_4.ramanpol_0003-2 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVTZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -5326,7 +5668,7 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5345,13 +5687,13 @@ File ./h2o_raman_4.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 @@ -5359,12 +5701,12 @@ File ./h2o_raman_4.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 13.0 590 + O 0.60 70 13.0 590 + H 0.35 60 16.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5379,7 +5721,7 @@ File ./h2o_raman_4.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 @@ -5393,164 +5735,174 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 728.6 - Time prior to 1st pass: 728.6 + Time after variat. SCF: 40.0 + Time prior to 1st pass: 40.0 - Grid_pts file = ./h2o_raman_4.gridpts.0 + Grid_pts file = ./h2o_raman_4.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90564 + Max. records in memory = 3 Max. recs in file = 411502139 + Grid integrated density: 10.000000462754 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12956352 + Heap Space remaining (MW): 13.07 13066948 Stack Space remaining (MW): 13.11 13106452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660331409 -8.55D+01 1.99D-04 4.02D-04 730.1 - d= 0,ls=0.0,diis 2 -76.4660623425 -2.92D-05 3.36D-05 3.11D-05 731.5 - d= 0,ls=0.0,diis 3 -76.4660647503 -2.41D-06 1.15D-05 5.71D-06 733.0 - d= 0,ls=0.0,diis 4 -76.4660653115 -5.61D-07 2.32D-06 2.02D-07 734.5 - d= 0,ls=0.0,diis 5 -76.4660653192 -7.76D-09 1.05D-06 1.20D-07 735.9 + d= 0,ls=0.0,diis 1 -76.4660344223 -8.55D+01 1.99D-04 4.02D-04 40.4 + Grid integrated density: 10.000000462749 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4660636525 -2.92D-05 3.36D-05 3.11D-05 40.5 + Grid integrated density: 10.000000462734 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4660659732 -2.32D-06 1.15D-05 5.71D-06 40.6 + Grid integrated density: 10.000000462773 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4660665818 -6.09D-07 2.32D-06 2.02D-07 40.6 + Grid integrated density: 10.000000462736 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4660665895 -7.76D-09 1.05D-06 1.20D-07 40.7 - Total DFT energy = -76.466065319220 - One electron energy = -122.762035169060 - Coulomb energy = 46.545003089668 - Exchange-Corr. energy = -9.312025793448 - Nuclear repulsion energy = 9.062992553619 + Total DFT energy = -76.466066589530 + One electron energy = -122.762035877098 + Coulomb energy = 46.545003907787 + Exchange-Corr. energy = -9.312027132377 + Nuclear repulsion energy = 9.062992512157 - Numeric. integr. density = 10.000000004457 - - Total iterative time = 7.4s + Numeric. integr. density = 10.000000462736 + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878176D+01 - MO Center= 3.6D-04, 8.3D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 3.6D-04, -4.2D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.974034 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.312680D-01 - MO Center= 3.1D-03, 7.3D-17, -8.4D-02, r^2= 5.0D-01 + MO Center= 3.1D-03, -3.5D-16, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482516 1 O s 4 0.280645 1 O s - - Vector 3 Occ=2.000000D+00 E=-4.837546D-01 - MO Center= -4.2D-03, 9.8D-17, -9.6D-02, r^2= 7.8D-01 + + Vector 3 Occ=2.000000D+00 E=-4.837548D-01 + MO Center= -4.2D-03, 6.5D-17, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325125 1 O px 6 0.301016 1 O px 48 0.227635 2 H s 71 -0.224884 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.468833D-01 - MO Center= -6.4D-04, -7.2D-16, 1.8D-01, r^2= 7.5D-01 + + Vector 4 Occ=2.000000D+00 E=-3.468835D-01 + MO Center= -6.4D-04, 7.6D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345274 1 O s 8 0.320067 1 O pz 14 0.206029 1 O pz 2 0.200243 1 O s 48 -0.175809 2 H s 71 -0.175069 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.695742D-01 - MO Center= 5.1D-04, 1.0D-15, 7.3D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-2.695737D-01 + MO Center= 5.1D-04, 2.9D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428224 1 O py 7 0.365058 1 O py + 10 0.428223 1 O py 7 0.365058 1 O py 13 0.324364 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.237871D-02 - MO Center= -2.2D-02, -2.8D-15, -7.7D-01, r^2= 7.3D+00 + + Vector 6 Occ=0.000000D+00 E=-3.237766D-02 + MO Center= -2.2D-02, 5.9D-15, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.481224 1 O s 73 -0.470822 3 H s - 50 -0.454913 2 H s 4 0.366168 1 O s - 72 -0.356204 3 H s 49 -0.351537 2 H s - 14 -0.191714 1 O pz 2 0.150950 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.509525D-02 - MO Center= 3.1D-02, 1.7D-16, -7.7D-01, r^2= 1.5D+01 + 5 0.480976 1 O s 73 -0.470771 3 H s + 50 -0.454896 2 H s 4 0.366078 1 O s + 72 -0.356080 3 H s 49 -0.351432 2 H s + 14 -0.191682 1 O pz 2 0.150954 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.510313D-02 + MO Center= 3.1D-02, -3.2D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.641515 2 H s 73 -2.624494 3 H s - 49 0.813630 2 H s 72 -0.796411 3 H s - 15 -0.645763 1 O px 12 -0.341998 1 O px - 48 0.160679 2 H s 71 -0.157262 3 H s - - Vector 8 Occ=0.000000D+00 E= 6.595379D-02 - MO Center= -6.7D-02, -5.1D-15, -6.7D-02, r^2= 1.4D+01 + 50 2.641182 2 H s 73 -2.624135 3 H s + 49 0.813257 2 H s 72 -0.795946 3 H s + 15 -0.645511 1 O px 12 -0.341883 1 O px + 48 0.160632 2 H s 71 -0.157200 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.595909D-02 + MO Center= -6.7D-02, 7.3D-15, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389547 1 O s 72 -2.131265 3 H s - 49 -2.116934 2 H s 4 1.367328 1 O s - 17 -1.132180 1 O pz 73 -1.072449 3 H s - 50 -0.971855 2 H s 80 -0.696343 3 H px - 57 0.675389 2 H px 82 -0.554273 3 H pz - + 5 5.389191 1 O s 72 -2.131052 3 H s + 49 -2.116815 2 H s 4 1.367171 1 O s + 17 -1.132190 1 O pz 73 -1.072402 3 H s + 50 -0.971849 2 H s 80 -0.696267 3 H px + 57 0.675365 2 H px 82 -0.554212 3 H pz + Vector 9 Occ=0.000000D+00 E= 9.419621D-02 - MO Center= -4.3D-03, 9.7D-18, 3.5D-01, r^2= 7.1D+00 + MO Center= -4.3D-03, -4.7D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494148 1 O py 58 -0.314658 2 H py 81 -0.304295 3 H py - - Vector 10 Occ=0.000000D+00 E= 9.877943D-02 - MO Center= -2.3D-01, 3.3D-15, 1.2D-01, r^2= 8.3D+00 + + Vector 10 Occ=0.000000D+00 E= 9.878007D-02 + MO Center= -2.3D-01, 1.2D-14, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.432839 1 O pz 49 0.995255 2 H s - 73 -0.951985 3 H s 82 -0.483066 3 H pz - 80 -0.461282 3 H px 15 -0.319619 1 O px - 4 0.253733 1 O s 50 0.254059 2 H s - 5 0.236765 1 O s 14 -0.221700 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.009127D-01 - MO Center= 2.9D-01, 3.6D-15, -7.8D-01, r^2= 1.1D+01 + 17 1.432977 1 O pz 49 0.993946 2 H s + 73 -0.950394 3 H s 82 -0.482586 3 H pz + 80 -0.460788 3 H px 15 -0.318666 1 O px + 4 0.253807 1 O s 50 0.252271 2 H s + 5 0.237020 1 O s 14 -0.221733 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.009197D-01 + MO Center= 2.9D-01, -2.3D-15, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.938216 2 H s 73 -2.744425 3 H s - 72 -2.133494 3 H s 49 2.036665 2 H s - 15 -1.532934 1 O px 57 -0.980175 2 H px - 59 0.974371 2 H pz 80 -0.830650 3 H px - 82 -0.811497 3 H pz 12 -0.537902 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.477604D-01 - MO Center= -1.0D-02, 2.0D-15, 6.4D-01, r^2= 8.7D+00 + 50 2.938402 2 H s 73 -2.745041 3 H s + 72 -2.133081 3 H s 49 2.036933 2 H s + 15 -1.532918 1 O px 57 -0.980055 2 H px + 59 0.974248 2 H pz 80 -0.830862 3 H px + 82 -0.811748 3 H pz 12 -0.537858 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.477619D-01 + MO Center= -1.0D-02, -1.4D-14, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206024 1 O px 72 2.863030 3 H s - 49 -2.802931 2 H s 73 2.155695 3 H s - 50 -2.142271 2 H s 12 1.389647 1 O px - 48 -0.940653 2 H s 71 0.939938 3 H s - 31 0.579391 1 O d 1 - - Vector 13 Occ=0.000000D+00 E= 1.680166D-01 - MO Center= -1.9D-03, 4.1D-16, -1.8D-01, r^2= 6.2D+00 + 15 3.206117 1 O px 72 2.863070 3 H s + 49 -2.802993 2 H s 73 2.155934 3 H s + 50 -2.142512 2 H s 12 1.389662 1 O px + 48 -0.940663 2 H s 71 0.939939 3 H s + 31 0.579401 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.680168D-01 + MO Center= -1.9D-03, -3.9D-16, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437603 1 O s 49 -1.646848 2 H s - 72 -1.646871 3 H s 82 -0.995790 3 H pz - 59 -0.979314 2 H pz 57 -0.619076 2 H px - 80 0.605104 3 H px 17 0.458309 1 O pz - 4 0.442455 1 O s 30 -0.424053 1 O d 0 - - Vector 14 Occ=0.000000D+00 E= 1.910774D-01 - MO Center= -1.2D-02, -3.5D-15, -5.0D-01, r^2= 5.9D+00 + 5 3.437526 1 O s 49 -1.646799 2 H s + 72 -1.646813 3 H s 82 -0.995793 3 H pz + 59 -0.979316 2 H pz 57 -0.619083 2 H px + 80 0.605113 3 H px 17 0.458333 1 O pz + 4 0.442421 1 O s 30 -0.424056 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 1.910773D-01 + MO Center= -1.2D-02, 2.0D-14, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 -1.595649 3 H py 58 1.568711 2 H py 28 -0.471762 1 O d -2 55 0.230523 2 H py 78 -0.230478 3 H py 88 -0.187092 3 H d -2 - 65 -0.183217 2 H d -2 89 -0.167612 3 H d -1 + 65 -0.183218 2 H d -2 89 -0.167612 3 H d -1 66 0.166467 2 H d -1 - + Vector 15 Occ=0.000000D+00 E= 2.138609D-01 - MO Center= 1.1D-02, 6.8D-14, -2.7D-01, r^2= 6.4D+00 + MO Center= 1.1D-02, -1.9D-13, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984149 1 O py 58 -1.747655 2 H py @@ -5558,106 +5910,107 @@ TDDFT h2o BP86/aug-cc-pVTZ 29 -0.395459 1 O d -1 55 -0.278854 2 H py 78 -0.265063 3 H py 65 0.250697 2 H d -2 88 -0.243308 3 H d -2 - - Vector 16 Occ=0.000000D+00 E= 2.157199D-01 - MO Center= 2.3D-03, -6.6D-14, 2.3D-01, r^2= 6.8D+00 + + Vector 16 Occ=0.000000D+00 E= 2.157209D-01 + MO Center= 2.3D-03, 2.1D-13, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579668 1 O s 49 -3.865791 2 H s - 72 -3.841308 3 H s 17 -2.513410 1 O pz - 14 -2.002500 1 O pz 4 1.474339 1 O s - 48 -1.103911 2 H s 71 -1.053110 3 H s - 59 0.644671 2 H pz 82 0.623856 3 H pz - - Vector 17 Occ=0.000000D+00 E= 3.079962D-01 - MO Center= -1.2D-02, 2.3D-15, -3.1D-01, r^2= 8.0D+00 + 5 7.579608 1 O s 49 -3.865743 2 H s + 72 -3.841239 3 H s 17 -2.513403 1 O pz + 14 -2.002485 1 O pz 4 1.474266 1 O s + 48 -1.103901 2 H s 71 -1.053107 3 H s + 59 0.644686 2 H pz 82 0.623866 3 H pz + + Vector 17 Occ=0.000000D+00 E= 3.079964D-01 + MO Center= -1.2D-02, 6.4D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 4.096846 3 H px 57 3.971753 2 H px - 15 -3.415074 1 O px 72 3.346003 3 H s - 49 -2.998668 2 H s 59 1.833997 2 H pz - 82 -1.681973 3 H pz 12 -1.194088 1 O px - 50 0.858073 2 H s 73 -0.803983 3 H s - - Vector 18 Occ=0.000000D+00 E= 3.126890D-01 - MO Center= -2.6D-01, 2.6D-15, -8.2D-01, r^2= 7.9D+00 + 80 4.096714 3 H px 57 3.971867 2 H px + 15 -3.415087 1 O px 72 3.345691 3 H s + 49 -2.998921 2 H s 59 1.833905 2 H pz + 82 -1.682095 3 H pz 12 -1.194091 1 O px + 50 0.858039 2 H s 73 -0.804032 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.126911D-01 + MO Center= -2.6D-01, -2.4D-15, -8.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.669136 1 O s 72 -5.394267 3 H s - 49 -4.314750 2 H s 4 4.115093 1 O s - 80 -2.197744 3 H px 82 -2.031873 3 H pz - 57 1.955611 2 H px 59 -1.531827 2 H pz - 73 -0.957043 3 H s 50 -0.539497 2 H s - - Vector 19 Occ=0.000000D+00 E= 3.249113D-01 - MO Center= 2.7D-01, 9.1D-16, -9.0D-01, r^2= 7.3D+00 + 5 8.669286 1 O s 72 -5.394434 3 H s + 49 -4.314689 2 H s 4 4.115086 1 O s + 80 -2.197963 3 H px 82 -2.031750 3 H pz + 57 1.955412 2 H px 59 -1.531952 2 H pz + 73 -0.957013 3 H s 50 -0.539574 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.249133D-01 + MO Center= 2.7D-01, 1.0D-15, -9.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 8.302105 2 H s 72 -7.282182 3 H s - 57 -3.188688 2 H px 80 -2.804403 3 H px - 59 2.314676 2 H pz 50 2.077068 2 H s - 82 -1.981309 3 H pz 15 -1.947209 1 O px - 73 -1.935329 3 H s 12 -1.649464 1 O px - - Vector 20 Occ=0.000000D+00 E= 4.552491D-01 - MO Center= -5.1D-03, -9.3D-16, 2.2D-01, r^2= 6.2D+00 + 49 8.302061 2 H s 72 -7.282246 3 H s + 57 -3.188669 2 H px 80 -2.804428 3 H px + 59 2.314667 2 H pz 50 2.077159 2 H s + 82 -1.981335 3 H pz 15 -1.947253 1 O px + 73 -1.935435 3 H s 12 -1.649465 1 O px + + Vector 20 Occ=0.000000D+00 E= 4.552494D-01 + MO Center= -5.1D-03, 5.6D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -9.702756 3 H s 49 9.637394 2 H s - 12 -3.627990 1 O px 15 -3.030618 1 O px - 80 -2.478907 3 H px 57 -2.443793 2 H px - 31 -1.960837 1 O d 1 48 1.942525 2 H s - 71 -1.899948 3 H s 50 1.497516 2 H s - - Vector 21 Occ=0.000000D+00 E= 4.950400D-01 - MO Center= -3.4D-03, 6.9D-15, -6.4D-01, r^2= 4.1D+00 + 72 -9.702796 3 H s 49 9.637440 2 H s + 12 -3.627997 1 O px 15 -3.030643 1 O px + 80 -2.478919 3 H px 57 -2.443806 2 H px + 31 -1.960835 1 O d 1 48 1.942527 2 H s + 71 -1.899950 3 H s 50 1.497548 2 H s + + Vector 21 Occ=0.000000D+00 E= 4.950403D-01 + MO Center= -3.4D-03, -6.5D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945141 1 O s 72 -4.447353 3 H s - 49 -4.408752 2 H s 4 1.573023 1 O s - 32 1.195122 1 O d 2 82 -1.131742 3 H pz - 59 -1.110318 2 H pz 17 -0.929974 1 O pz - 30 -0.898788 1 O d 0 14 0.867968 1 O pz - + 5 6.945172 1 O s 72 -4.447369 3 H s + 49 -4.408754 2 H s 4 1.573012 1 O s + 32 1.195120 1 O d 2 82 -1.131751 3 H pz + 59 -1.110324 2 H pz 17 -0.929974 1 O pz + 30 -0.898793 1 O d 0 14 0.867981 1 O pz + Vector 22 Occ=0.000000D+00 E= 5.450733D-01 - MO Center= -1.9D-03, 4.0D-15, 2.9D-01, r^2= 4.2D+00 + MO Center= -1.9D-03, -3.9D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.133753 1 O s 49 -1.982974 2 H s - 72 -1.992287 3 H s 14 -1.955454 1 O pz - 17 -1.890957 1 O pz 30 1.609761 1 O d 0 - 59 1.019639 2 H pz 82 1.004468 3 H pz - 4 0.987604 1 O s 80 -0.616659 3 H px - + 5 3.133782 1 O s 49 -1.982975 2 H s + 72 -1.992316 3 H s 14 -1.955449 1 O pz + 17 -1.890962 1 O pz 30 1.609759 1 O d 0 + 59 1.019637 2 H pz 82 1.004461 3 H pz + 4 0.987604 1 O s 80 -0.616664 3 H px + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10009567 + x = -0.00000000 y = 0.00000000 z = 0.10009567 moments of inertia (a.u.) ------------------ - 2.277416899893 0.000000000000 -0.024329655033 - 0.000000000000 6.503088622076 0.000000000000 - -0.024329655033 0.000000000000 4.225671722184 - + 2.277416915169 0.000000000000 -0.024329655196 + 0.000000000000 6.503088681903 0.000000000000 + -0.024329655196 0.000000000000 4.225671766733 + 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 - + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + 1 1 0 0 -0.002228 0.001540 0.001540 -0.005307 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416 - - 2 2 0 0 -3.365448 -3.779154 -3.779154 4.192859 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.711195 -0.359306 -0.359306 0.007416 + + 2 2 0 0 -3.365448 -3.779153 -3.779153 4.192859 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.007357 -0.007791 -0.007791 0.022940 - 2 0 2 0 -5.847486 -2.923743 -2.923743 0.000000 + 2 0 2 0 -5.847489 -2.923744 -2.923744 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.850118 -3.442865 -3.442865 2.035611 - + 2 0 0 2 -4.850119 -3.442865 -3.442865 2.035611 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -5670,18 +6023,21 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -5691,19 +6047,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 @@ -5712,7 +6067,9 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 2.908536586077137E-006 + Grid integrated density: 10.000000462752 + Requested integration accuracy: 0.10E-13 + SCF residual: 2.914645404087047E-006 Iterative solution of linear equations @@ -5720,92 +6077,97 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 904.9 + Start time 77.0 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.76D+01 916.6 - 2 6 4.83D+01 933.7 - 3 9 7.74D+00 952.1 - 4 12 1.24D+00 969.6 - 5 15 1.08D-01 987.7 - 6 18 4.30D-03 1007.6 - 7 21 6.98D-04 1025.2 - 8 24 4.93D-05 1042.6 + 1 3 5.76D+01 77.4 + 2 6 4.83D+01 78.0 + 3 9 7.74D+00 78.6 + 4 12 1.24D+00 79.2 + 5 15 1.08D-01 79.8 + 6 18 4.29D-03 80.3 + 7 21 7.02D-04 80.9 + 8 24 4.92D-05 81.5 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0440 0.0000 0.0432 + 1 11.0441 -0.0000 0.0433 2 0.0000 10.7150 0.0000 - 3 0.0432 0.0000 10.7330 + 3 0.0433 -0.0000 10.7332 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0440319 0.0000000 0.0431885 - Y 0.0000000 10.7149716 0.0000000 - Z 0.0431883 0.0000000 10.7330002 + X 11.0440654 -0.0000000 0.0432741 + Y 0.0000000 10.7150395 0.0000000 + Z 0.0432740 -0.0000000 10.7331850 ----------------------------------------------- - Eigenvalues = 11.0499175 10.7149716 10.7271147 - Isotropic = 10.8306679 - Anisotropic = 0.3290425 + Eigenvalues = 11.0499767 10.7150395 10.7272737 + Isotropic = 10.8307633 + Anisotropic = 0.2686198 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0425 0.0000 0.0005 + 1 0.0425 -0.0000 0.0005 2 0.0000 0.0971 0.0000 - 3 0.0005 0.0000 0.0580 - - average: 10.8306679041176 + I 6.584342870743821E-002 - + 3 0.0005 -0.0000 0.0580 + + average: 10.8307632786386 + I 6.584866147601942E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4284 0.0000 - 2 0.7417 0.0000 -0.0397 - 3 0.0000 0.0336 0.0000 - + 1 0.0000 0.4284 -0.0000 + 2 0.7417 -0.0000 -0.0397 + 3 0.0000 0.0336 -0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0371 0.0000 + 1 -0.0000 -0.0371 0.0000 2 -0.0798 0.0000 0.0041 - 3 0.0000 -0.0031 0.0000 - average: 6.914336865518528E-009 + I -9.923146477183020E-009 - + 3 -0.0000 -0.0031 0.0000 + average: 6.887462695783291E-009 + I -1.002642931004348E-008 + Exiting AOResponse driver routine - Stepsize : 1.039961178109052E-002 + Stepsize : 1.039961178127601E-002 - 3783.86 REAL 28.400987 - 3783.86 IMAGINARY 0.003181 - 3783.86 TOTAL 28.404169 + 3784.84 REAL 28.513731 + 3784.84 IMAGINARY 0.003232 + 3784.84 TOTAL 28.516963 - Writing mini:./h2o_raman_4.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_4.raman_0007-0009_nblock + + + Writing modecounter= 3 Showing rminfo: (start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,resonance , 20.00000000) -rminfo( 1)=( 1591.50348408, 0.83471501, 0.00030589, 0.83502090) -rminfo( 2)=( 3680.21081989, 115.53752485, 0.01294448, 115.55046933) -rminfo( 3)=( 3783.85867425, 28.40098708, 0.00318143, 28.40416851) +rminfo( 1)=( 1593.05642418, 0.83564283, 0.00030868, 0.83595151) +rminfo( 2)=( 3680.51406748, 115.86669128, 0.01314888, 115.87984016) +rminfo( 3)=( 3784.84130036, 28.51373086, 0.00323226, 28.51696312) Raman scattering data written to ./h2o_raman_4.resonance - Task times cpu: 802.8s wall: 991.2s - - + Task times cpu: 33.2s wall: 42.3s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5816,12 +6178,12 @@ rminfo( 3)=( 3783.85867425, 28.40098708, 0.00318143, 28.40416851) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8394 8399 4.96e+06 2.16e+06 1.15e+06 5438 0 7232 -number of processes/call 1.04e+00 1.09e+00 1.06e+00 2.76e+00 0.00e+00 -bytes total: 7.69e+09 2.02e+08 3.01e+09 1.96e+07 0.00e+00 5.79e+04 -bytes remote: 1.91e+09 6.15e+07 1.04e+09 -4.34e+07 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3165248 bytes - +calls: 8394 8399 5.95e+05 6.43e+05 1.38e+05 5006 0 2808 +number of processes/call 3.22e+00 1.16e+00 4.22e+00 0.00e+00 0.00e+00 +bytes total: 1.02e+09 5.72e+07 3.91e+08 4.80e+01 0.00e+00 2.25e+04 +bytes remote: 8.92e+08 2.79e+07 3.59e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 609408 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5830,18 +6192,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 24 55 + maximum number of blocks 24 56 current total bytes 0 0 - maximum total bytes 1205648 113918088 - maximum total K-bytes 1206 113919 - maximum total M-bytes 2 114 - - + maximum total bytes 320872 113918056 + maximum total K-bytes 321 113919 + maximum total M-bytes 1 114 + + 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 @@ -5849,24 +6211,25 @@ 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: 848.0s wall: 1042.8s + Total times cpu: 43.9s wall: 81.9s diff --git a/QA/tests/h2o_raman_4/h2o_raman_4.resonance b/QA/tests/h2o_raman_4/h2o_raman_4.resonance index 345fa79147..e6eb86bcbf 100644 --- a/QA/tests/h2o_raman_4/h2o_raman_4.resonance +++ b/QA/tests/h2o_raman_4/h2o_raman_4.resonance @@ -11,1007 +11,1007 @@ ------------------------------------------------------------ # freq [ 1/cm] S-tot [a.u.]S-real [a.u.] S-imag [a.u.] ------------------------------------------------------------ - 1 1591.50 0.8350 0.8347 0.0003 - 2 3680.21 115.5505 115.5375 0.0129 - 3 3783.86 28.4042 28.4010 0.0032 + 1 1593.06 0.8360 0.8356 0.0003 + 2 3680.51 115.8798 115.8667 0.0131 + 3 3784.84 28.5170 28.5137 0.0032 ------------------------------------------------------------ - 1533.82 0.2981E-04 0.2980E-04 0.1068E-07 - 1536.13 0.3220E-04 0.3218E-04 0.1155E-07 - 1538.45 0.3489E-04 0.3488E-04 0.1254E-07 - 1540.76 0.3794E-04 0.3792E-04 0.1366E-07 - 1543.08 0.4141E-04 0.4140E-04 0.1493E-07 - 1545.39 0.4539E-04 0.4538E-04 0.1638E-07 - 1547.71 0.4998E-04 0.4996E-04 0.1806E-07 - 1550.02 0.5529E-04 0.5527E-04 0.2001E-07 - 1552.34 0.6150E-04 0.6148E-04 0.2228E-07 - 1554.65 0.6881E-04 0.6878E-04 0.2496E-07 - 1556.96 0.7748E-04 0.7745E-04 0.2814E-07 - 1559.28 0.8787E-04 0.8784E-04 0.3194E-07 - 1561.59 0.1004E-03 0.1004E-03 0.3655E-07 - 1563.91 0.1158E-03 0.1158E-03 0.4218E-07 - 1566.22 0.1348E-03 0.1348E-03 0.4914E-07 - 1568.54 0.1587E-03 0.1586E-03 0.5787E-07 - 1570.85 0.1889E-03 0.1888E-03 0.6895E-07 - 1573.17 0.2278E-03 0.2277E-03 0.8319E-07 - 1575.48 0.2783E-03 0.2782E-03 0.1017E-06 - 1577.80 0.3446E-03 0.3445E-03 0.1260E-06 - 1580.11 0.4315E-03 0.4314E-03 0.1578E-06 - 1582.43 0.5434E-03 0.5432E-03 0.1988E-06 - 1584.74 0.6798E-03 0.6796E-03 0.2488E-06 - 1587.06 0.8269E-03 0.8266E-03 0.3026E-06 - 1589.37 0.9472E-03 0.9469E-03 0.3467E-06 - 1591.68 0.9899E-03 0.9896E-03 0.3624E-06 - 1594.00 0.9323E-03 0.9319E-03 0.3412E-06 - 1596.31 0.8044E-03 0.8041E-03 0.2944E-06 - 1598.63 0.6571E-03 0.6569E-03 0.2405E-06 - 1600.94 0.5241E-03 0.5239E-03 0.1917E-06 - 1603.26 0.4164E-03 0.4162E-03 0.1523E-06 - 1605.57 0.3330E-03 0.3329E-03 0.1217E-06 - 1607.89 0.2695E-03 0.2694E-03 0.9847E-07 - 1610.20 0.2210E-03 0.2209E-03 0.8071E-07 - 1612.52 0.1837E-03 0.1836E-03 0.6703E-07 - 1614.83 0.1546E-03 0.1545E-03 0.5637E-07 - 1617.15 0.1316E-03 0.1316E-03 0.4795E-07 - 1619.46 0.1132E-03 0.1132E-03 0.4122E-07 - 1621.78 0.9836E-04 0.9832E-04 0.3577E-07 - 1624.09 0.8617E-04 0.8614E-04 0.3131E-07 - 1626.40 0.7608E-04 0.7606E-04 0.2761E-07 - 1628.72 0.6765E-04 0.6763E-04 0.2452E-07 - 1631.03 0.6054E-04 0.6051E-04 0.2191E-07 - 1633.35 0.5448E-04 0.5446E-04 0.1969E-07 - 1635.66 0.4930E-04 0.4928E-04 0.1779E-07 - 1637.98 0.4482E-04 0.4480E-04 0.1615E-07 - 1640.29 0.4093E-04 0.4092E-04 0.1473E-07 - 1642.61 0.3753E-04 0.3752E-04 0.1348E-07 - 1644.92 0.3455E-04 0.3453E-04 0.1239E-07 - 1647.24 0.3191E-04 0.3190E-04 0.1142E-07 - 1649.55 0.2957E-04 0.2956E-04 0.1056E-07 - 1651.87 0.2748E-04 0.2747E-04 0.9799E-08 - 1654.18 0.2562E-04 0.2561E-04 0.9115E-08 - 1656.50 0.2394E-04 0.2393E-04 0.8500E-08 - 1658.81 0.2243E-04 0.2242E-04 0.7946E-08 - 1661.12 0.2106E-04 0.2106E-04 0.7445E-08 - 1663.44 0.1983E-04 0.1982E-04 0.6990E-08 - 1665.75 0.1870E-04 0.1869E-04 0.6576E-08 - 1668.07 0.1767E-04 0.1766E-04 0.6199E-08 - 1670.38 0.1673E-04 0.1672E-04 0.5853E-08 - 1672.70 0.1586E-04 0.1586E-04 0.5536E-08 - 1675.01 0.1507E-04 0.1506E-04 0.5244E-08 - 1677.33 0.1434E-04 0.1433E-04 0.4976E-08 - 1679.64 0.1366E-04 0.1366E-04 0.4727E-08 - 1681.96 0.1304E-04 0.1303E-04 0.4498E-08 - 1684.27 0.1246E-04 0.1245E-04 0.4285E-08 - 1686.59 0.1192E-04 0.1191E-04 0.4087E-08 - 1688.90 0.1142E-04 0.1141E-04 0.3903E-08 - 1691.22 0.1095E-04 0.1095E-04 0.3732E-08 - 1693.53 0.1052E-04 0.1051E-04 0.3572E-08 - 1695.85 0.1011E-04 0.1011E-04 0.3422E-08 - 1698.16 0.9729E-05 0.9725E-05 0.3282E-08 - 1700.47 0.9372E-05 0.9369E-05 0.3151E-08 - 1702.79 0.9037E-05 0.9034E-05 0.3027E-08 - 1705.10 0.8723E-05 0.8720E-05 0.2912E-08 - 1707.42 0.8427E-05 0.8424E-05 0.2802E-08 - 1709.73 0.8148E-05 0.8145E-05 0.2700E-08 - 1712.05 0.7885E-05 0.7882E-05 0.2603E-08 - 1714.36 0.7637E-05 0.7634E-05 0.2511E-08 - 1716.68 0.7402E-05 0.7400E-05 0.2425E-08 - 1718.99 0.7181E-05 0.7178E-05 0.2343E-08 - 1721.31 0.6971E-05 0.6969E-05 0.2265E-08 - 1723.62 0.6772E-05 0.6770E-05 0.2192E-08 - 1725.94 0.6583E-05 0.6581E-05 0.2122E-08 - 1728.25 0.6404E-05 0.6402E-05 0.2056E-08 - 1730.57 0.6234E-05 0.6232E-05 0.1993E-08 - 1732.88 0.6072E-05 0.6070E-05 0.1933E-08 - 1735.19 0.5918E-05 0.5917E-05 0.1876E-08 - 1737.51 0.5772E-05 0.5770E-05 0.1821E-08 - 1739.82 0.5632E-05 0.5630E-05 0.1769E-08 - 1742.14 0.5499E-05 0.5497E-05 0.1720E-08 - 1744.45 0.5372E-05 0.5370E-05 0.1673E-08 - 1746.77 0.5251E-05 0.5249E-05 0.1627E-08 - 1749.08 0.5135E-05 0.5133E-05 0.1584E-08 - 1751.40 0.5024E-05 0.5022E-05 0.1543E-08 - 1753.71 0.4918E-05 0.4916E-05 0.1503E-08 - 1756.03 0.4816E-05 0.4815E-05 0.1466E-08 - 1758.34 0.4719E-05 0.4718E-05 0.1429E-08 - 1760.66 0.4626E-05 0.4625E-05 0.1394E-08 - 1762.97 0.4537E-05 0.4535E-05 0.1361E-08 - 1765.29 0.4451E-05 0.4450E-05 0.1329E-08 - 1767.60 0.4369E-05 0.4368E-05 0.1298E-08 - 1769.91 0.4290E-05 0.4289E-05 0.1268E-08 - 1772.23 0.4214E-05 0.4213E-05 0.1240E-08 - 1774.54 0.4142E-05 0.4140E-05 0.1213E-08 - 1776.86 0.4072E-05 0.4070E-05 0.1186E-08 - 1779.17 0.4004E-05 0.4003E-05 0.1161E-08 - 1781.49 0.3940E-05 0.3938E-05 0.1136E-08 - 1783.80 0.3877E-05 0.3876E-05 0.1113E-08 - 1786.12 0.3817E-05 0.3816E-05 0.1090E-08 - 1788.43 0.3760E-05 0.3758E-05 0.1068E-08 - 1790.75 0.3704E-05 0.3703E-05 0.1047E-08 - 1793.06 0.3650E-05 0.3649E-05 0.1027E-08 - 1795.38 0.3598E-05 0.3597E-05 0.1007E-08 - 1797.69 0.3549E-05 0.3548E-05 0.9879E-09 - 1800.01 0.3500E-05 0.3499E-05 0.9695E-09 - 1802.32 0.3454E-05 0.3453E-05 0.9517E-09 - 1804.63 0.3409E-05 0.3408E-05 0.9345E-09 - 1806.95 0.3366E-05 0.3365E-05 0.9179E-09 - 1809.26 0.3324E-05 0.3323E-05 0.9018E-09 - 1811.58 0.3284E-05 0.3283E-05 0.8862E-09 - 1813.89 0.3244E-05 0.3244E-05 0.8711E-09 - 1816.21 0.3207E-05 0.3206E-05 0.8565E-09 - 1818.52 0.3170E-05 0.3169E-05 0.8423E-09 - 1820.84 0.3135E-05 0.3134E-05 0.8286E-09 - 1823.15 0.3101E-05 0.3100E-05 0.8153E-09 - 1825.47 0.3068E-05 0.3067E-05 0.8024E-09 - 1827.78 0.3036E-05 0.3035E-05 0.7899E-09 - 1830.10 0.3005E-05 0.3004E-05 0.7778E-09 - 1832.41 0.2975E-05 0.2974E-05 0.7660E-09 - 1834.73 0.2946E-05 0.2945E-05 0.7545E-09 - 1837.04 0.2918E-05 0.2917E-05 0.7434E-09 - 1839.35 0.2890E-05 0.2890E-05 0.7327E-09 - 1841.67 0.2864E-05 0.2863E-05 0.7222E-09 - 1843.98 0.2839E-05 0.2838E-05 0.7120E-09 - 1846.30 0.2814E-05 0.2813E-05 0.7021E-09 - 1848.61 0.2790E-05 0.2789E-05 0.6925E-09 - 1850.93 0.2767E-05 0.2766E-05 0.6832E-09 - 1853.24 0.2744E-05 0.2743E-05 0.6741E-09 - 1855.56 0.2722E-05 0.2722E-05 0.6652E-09 - 1857.87 0.2701E-05 0.2700E-05 0.6566E-09 - 1860.19 0.2680E-05 0.2680E-05 0.6483E-09 - 1862.50 0.2660E-05 0.2660E-05 0.6401E-09 - 1864.82 0.2641E-05 0.2641E-05 0.6322E-09 - 1867.13 0.2622E-05 0.2622E-05 0.6245E-09 - 1869.45 0.2604E-05 0.2604E-05 0.6170E-09 - 1871.76 0.2587E-05 0.2586E-05 0.6096E-09 - 1874.07 0.2569E-05 0.2569E-05 0.6025E-09 - 1876.39 0.2553E-05 0.2552E-05 0.5956E-09 - 1878.70 0.2537E-05 0.2536E-05 0.5888E-09 - 1881.02 0.2521E-05 0.2520E-05 0.5822E-09 - 1883.33 0.2506E-05 0.2505E-05 0.5758E-09 - 1885.65 0.2491E-05 0.2491E-05 0.5695E-09 - 1887.96 0.2477E-05 0.2476E-05 0.5634E-09 - 1890.28 0.2463E-05 0.2462E-05 0.5574E-09 - 1892.59 0.2450E-05 0.2449E-05 0.5516E-09 - 1894.91 0.2436E-05 0.2436E-05 0.5459E-09 - 1897.22 0.2424E-05 0.2423E-05 0.5404E-09 - 1899.54 0.2412E-05 0.2411E-05 0.5350E-09 - 1901.85 0.2400E-05 0.2399E-05 0.5297E-09 - 1904.17 0.2388E-05 0.2388E-05 0.5246E-09 - 1906.48 0.2377E-05 0.2376E-05 0.5196E-09 - 1908.79 0.2366E-05 0.2365E-05 0.5147E-09 - 1911.11 0.2355E-05 0.2355E-05 0.5099E-09 - 1913.42 0.2345E-05 0.2345E-05 0.5052E-09 - 1915.74 0.2335E-05 0.2335E-05 0.5007E-09 - 1918.05 0.2326E-05 0.2325E-05 0.4962E-09 - 1920.37 0.2316E-05 0.2316E-05 0.4919E-09 - 1922.68 0.2307E-05 0.2307E-05 0.4876E-09 - 1925.00 0.2298E-05 0.2298E-05 0.4835E-09 - 1927.31 0.2290E-05 0.2289E-05 0.4794E-09 - 1929.63 0.2282E-05 0.2281E-05 0.4754E-09 - 1931.94 0.2274E-05 0.2273E-05 0.4716E-09 - 1934.26 0.2266E-05 0.2265E-05 0.4678E-09 - 1936.57 0.2258E-05 0.2258E-05 0.4641E-09 - 1938.89 0.2251E-05 0.2251E-05 0.4605E-09 - 1941.20 0.2244E-05 0.2244E-05 0.4569E-09 - 1943.51 0.2237E-05 0.2237E-05 0.4535E-09 - 1945.83 0.2231E-05 0.2230E-05 0.4501E-09 - 1948.14 0.2224E-05 0.2224E-05 0.4468E-09 - 1950.46 0.2218E-05 0.2218E-05 0.4436E-09 - 1952.77 0.2212E-05 0.2212E-05 0.4404E-09 - 1955.09 0.2207E-05 0.2206E-05 0.4373E-09 - 1957.40 0.2201E-05 0.2201E-05 0.4343E-09 - 1959.72 0.2196E-05 0.2195E-05 0.4314E-09 - 1962.03 0.2191E-05 0.2190E-05 0.4285E-09 - 1964.35 0.2186E-05 0.2185E-05 0.4257E-09 - 1966.66 0.2181E-05 0.2180E-05 0.4229E-09 - 1968.98 0.2176E-05 0.2176E-05 0.4202E-09 - 1971.29 0.2172E-05 0.2171E-05 0.4176E-09 - 1973.61 0.2167E-05 0.2167E-05 0.4150E-09 - 1975.92 0.2163E-05 0.2163E-05 0.4125E-09 - 1978.23 0.2159E-05 0.2159E-05 0.4100E-09 - 1980.55 0.2156E-05 0.2155E-05 0.4076E-09 - 1982.86 0.2152E-05 0.2152E-05 0.4052E-09 - 1985.18 0.2148E-05 0.2148E-05 0.4029E-09 - 1987.49 0.2145E-05 0.2145E-05 0.4006E-09 - 1989.81 0.2142E-05 0.2141E-05 0.3984E-09 - 1992.12 0.2139E-05 0.2138E-05 0.3962E-09 - 1994.44 0.2136E-05 0.2136E-05 0.3941E-09 - 1996.75 0.2133E-05 0.2133E-05 0.3921E-09 - 1999.07 0.2131E-05 0.2130E-05 0.3900E-09 - 2001.38 0.2128E-05 0.2128E-05 0.3880E-09 - 2003.70 0.2126E-05 0.2125E-05 0.3861E-09 - 2006.01 0.2123E-05 0.2123E-05 0.3842E-09 - 2008.33 0.2121E-05 0.2121E-05 0.3823E-09 - 2010.64 0.2119E-05 0.2119E-05 0.3805E-09 - 2012.95 0.2117E-05 0.2117E-05 0.3787E-09 - 2015.27 0.2116E-05 0.2115E-05 0.3770E-09 - 2017.58 0.2114E-05 0.2114E-05 0.3753E-09 - 2019.90 0.2112E-05 0.2112E-05 0.3736E-09 - 2022.21 0.2111E-05 0.2111E-05 0.3720E-09 - 2024.53 0.2110E-05 0.2109E-05 0.3704E-09 - 2026.84 0.2109E-05 0.2108E-05 0.3689E-09 - 2029.16 0.2107E-05 0.2107E-05 0.3673E-09 - 2031.47 0.2106E-05 0.2106E-05 0.3659E-09 - 2033.79 0.2106E-05 0.2105E-05 0.3644E-09 - 2036.10 0.2105E-05 0.2104E-05 0.3630E-09 - 2038.42 0.2104E-05 0.2104E-05 0.3616E-09 - 2040.73 0.2104E-05 0.2103E-05 0.3602E-09 - 2043.05 0.2103E-05 0.2103E-05 0.3589E-09 - 2045.36 0.2103E-05 0.2102E-05 0.3576E-09 - 2047.67 0.2102E-05 0.2102E-05 0.3563E-09 - 2049.99 0.2102E-05 0.2102E-05 0.3551E-09 - 2052.30 0.2102E-05 0.2102E-05 0.3539E-09 - 2054.62 0.2102E-05 0.2102E-05 0.3527E-09 - 2056.93 0.2102E-05 0.2102E-05 0.3516E-09 - 2059.25 0.2102E-05 0.2102E-05 0.3504E-09 - 2061.56 0.2102E-05 0.2102E-05 0.3493E-09 - 2063.88 0.2103E-05 0.2102E-05 0.3482E-09 - 2066.19 0.2103E-05 0.2103E-05 0.3472E-09 - 2068.51 0.2104E-05 0.2103E-05 0.3462E-09 - 2070.82 0.2104E-05 0.2104E-05 0.3452E-09 - 2073.14 0.2105E-05 0.2105E-05 0.3442E-09 - 2075.45 0.2106E-05 0.2105E-05 0.3432E-09 - 2077.77 0.2106E-05 0.2106E-05 0.3423E-09 - 2080.08 0.2107E-05 0.2107E-05 0.3414E-09 - 2082.39 0.2108E-05 0.2108E-05 0.3405E-09 - 2084.71 0.2109E-05 0.2109E-05 0.3397E-09 - 2087.02 0.2110E-05 0.2110E-05 0.3388E-09 - 2089.34 0.2112E-05 0.2111E-05 0.3380E-09 - 2091.65 0.2113E-05 0.2112E-05 0.3372E-09 - 2093.97 0.2114E-05 0.2114E-05 0.3364E-09 - 2096.28 0.2116E-05 0.2115E-05 0.3357E-09 - 2098.60 0.2117E-05 0.2117E-05 0.3349E-09 - 2100.91 0.2119E-05 0.2118E-05 0.3342E-09 - 2103.23 0.2120E-05 0.2120E-05 0.3335E-09 - 2105.54 0.2122E-05 0.2122E-05 0.3329E-09 - 2107.86 0.2124E-05 0.2123E-05 0.3322E-09 - 2110.17 0.2125E-05 0.2125E-05 0.3316E-09 - 2112.49 0.2127E-05 0.2127E-05 0.3310E-09 - 2114.80 0.2129E-05 0.2129E-05 0.3304E-09 - 2117.11 0.2131E-05 0.2131E-05 0.3298E-09 - 2119.43 0.2133E-05 0.2133E-05 0.3292E-09 - 2121.74 0.2135E-05 0.2135E-05 0.3287E-09 - 2124.06 0.2138E-05 0.2137E-05 0.3281E-09 - 2126.37 0.2140E-05 0.2140E-05 0.3276E-09 - 2128.69 0.2142E-05 0.2142E-05 0.3271E-09 - 2131.00 0.2145E-05 0.2144E-05 0.3267E-09 - 2133.32 0.2147E-05 0.2147E-05 0.3262E-09 - 2135.63 0.2150E-05 0.2149E-05 0.3257E-09 - 2137.95 0.2152E-05 0.2152E-05 0.3253E-09 - 2140.26 0.2155E-05 0.2155E-05 0.3249E-09 - 2142.58 0.2158E-05 0.2157E-05 0.3245E-09 - 2144.89 0.2160E-05 0.2160E-05 0.3241E-09 - 2147.21 0.2163E-05 0.2163E-05 0.3238E-09 - 2149.52 0.2166E-05 0.2166E-05 0.3234E-09 - 2151.84 0.2169E-05 0.2169E-05 0.3231E-09 - 2154.15 0.2172E-05 0.2172E-05 0.3227E-09 - 2156.46 0.2175E-05 0.2175E-05 0.3224E-09 - 2158.78 0.2178E-05 0.2178E-05 0.3221E-09 - 2161.09 0.2181E-05 0.2181E-05 0.3219E-09 - 2163.41 0.2184E-05 0.2184E-05 0.3216E-09 - 2165.72 0.2188E-05 0.2187E-05 0.3213E-09 - 2168.04 0.2191E-05 0.2191E-05 0.3211E-09 - 2170.35 0.2194E-05 0.2194E-05 0.3209E-09 - 2172.67 0.2198E-05 0.2197E-05 0.3207E-09 - 2174.98 0.2201E-05 0.2201E-05 0.3205E-09 - 2177.30 0.2205E-05 0.2204E-05 0.3203E-09 - 2179.61 0.2208E-05 0.2208E-05 0.3201E-09 - 2181.93 0.2212E-05 0.2212E-05 0.3199E-09 - 2184.24 0.2216E-05 0.2215E-05 0.3198E-09 - 2186.56 0.2219E-05 0.2219E-05 0.3197E-09 - 2188.87 0.2223E-05 0.2223E-05 0.3195E-09 - 2191.18 0.2227E-05 0.2227E-05 0.3194E-09 - 2193.50 0.2231E-05 0.2231E-05 0.3193E-09 - 2195.81 0.2235E-05 0.2235E-05 0.3192E-09 - 2198.13 0.2239E-05 0.2239E-05 0.3192E-09 - 2200.44 0.2243E-05 0.2243E-05 0.3191E-09 - 2202.76 0.2247E-05 0.2247E-05 0.3190E-09 - 2205.07 0.2251E-05 0.2251E-05 0.3190E-09 - 2207.39 0.2256E-05 0.2255E-05 0.3190E-09 - 2209.70 0.2260E-05 0.2259E-05 0.3190E-09 - 2212.02 0.2264E-05 0.2264E-05 0.3189E-09 - 2214.33 0.2268E-05 0.2268E-05 0.3190E-09 - 2216.65 0.2273E-05 0.2273E-05 0.3190E-09 - 2218.96 0.2277E-05 0.2277E-05 0.3190E-09 - 2221.28 0.2282E-05 0.2282E-05 0.3190E-09 - 2223.59 0.2286E-05 0.2286E-05 0.3191E-09 - 2225.90 0.2291E-05 0.2291E-05 0.3191E-09 - 2228.22 0.2296E-05 0.2295E-05 0.3192E-09 - 2230.53 0.2300E-05 0.2300E-05 0.3193E-09 - 2232.85 0.2305E-05 0.2305E-05 0.3194E-09 - 2235.16 0.2310E-05 0.2310E-05 0.3195E-09 - 2237.48 0.2315E-05 0.2315E-05 0.3196E-09 - 2239.79 0.2320E-05 0.2320E-05 0.3197E-09 - 2242.11 0.2325E-05 0.2324E-05 0.3198E-09 - 2244.42 0.2330E-05 0.2329E-05 0.3200E-09 - 2246.74 0.2335E-05 0.2335E-05 0.3201E-09 - 2249.05 0.2340E-05 0.2340E-05 0.3203E-09 - 2251.37 0.2345E-05 0.2345E-05 0.3205E-09 - 2253.68 0.2350E-05 0.2350E-05 0.3207E-09 - 2256.00 0.2356E-05 0.2355E-05 0.3208E-09 - 2258.31 0.2361E-05 0.2361E-05 0.3210E-09 - 2260.62 0.2366E-05 0.2366E-05 0.3213E-09 - 2262.94 0.2372E-05 0.2371E-05 0.3215E-09 - 2265.25 0.2377E-05 0.2377E-05 0.3217E-09 - 2267.57 0.2383E-05 0.2382E-05 0.3219E-09 - 2269.88 0.2388E-05 0.2388E-05 0.3222E-09 - 2272.20 0.2394E-05 0.2394E-05 0.3224E-09 - 2274.51 0.2400E-05 0.2399E-05 0.3227E-09 - 2276.83 0.2405E-05 0.2405E-05 0.3230E-09 - 2279.14 0.2411E-05 0.2411E-05 0.3233E-09 - 2281.46 0.2417E-05 0.2416E-05 0.3236E-09 - 2283.77 0.2423E-05 0.2422E-05 0.3239E-09 - 2286.09 0.2429E-05 0.2428E-05 0.3242E-09 - 2288.40 0.2435E-05 0.2434E-05 0.3245E-09 - 2290.72 0.2441E-05 0.2440E-05 0.3248E-09 - 2293.03 0.2447E-05 0.2446E-05 0.3252E-09 - 2295.34 0.2453E-05 0.2452E-05 0.3255E-09 - 2297.66 0.2459E-05 0.2459E-05 0.3259E-09 - 2299.97 0.2465E-05 0.2465E-05 0.3262E-09 - 2302.29 0.2471E-05 0.2471E-05 0.3266E-09 - 2304.60 0.2478E-05 0.2477E-05 0.3270E-09 - 2306.92 0.2484E-05 0.2484E-05 0.3274E-09 - 2309.23 0.2490E-05 0.2490E-05 0.3278E-09 - 2311.55 0.2497E-05 0.2497E-05 0.3282E-09 - 2313.86 0.2503E-05 0.2503E-05 0.3286E-09 - 2316.18 0.2510E-05 0.2510E-05 0.3291E-09 - 2318.49 0.2517E-05 0.2516E-05 0.3295E-09 - 2320.81 0.2523E-05 0.2523E-05 0.3299E-09 - 2323.12 0.2530E-05 0.2530E-05 0.3304E-09 - 2325.44 0.2537E-05 0.2536E-05 0.3309E-09 - 2327.75 0.2543E-05 0.2543E-05 0.3313E-09 - 2330.06 0.2550E-05 0.2550E-05 0.3318E-09 - 2332.38 0.2557E-05 0.2557E-05 0.3323E-09 - 2334.69 0.2564E-05 0.2564E-05 0.3328E-09 - 2337.01 0.2571E-05 0.2571E-05 0.3333E-09 - 2339.32 0.2578E-05 0.2578E-05 0.3338E-09 - 2341.64 0.2585E-05 0.2585E-05 0.3343E-09 - 2343.95 0.2593E-05 0.2592E-05 0.3348E-09 - 2346.27 0.2600E-05 0.2599E-05 0.3354E-09 - 2348.58 0.2607E-05 0.2607E-05 0.3359E-09 - 2350.90 0.2614E-05 0.2614E-05 0.3365E-09 - 2353.21 0.2622E-05 0.2621E-05 0.3370E-09 - 2355.53 0.2629E-05 0.2629E-05 0.3376E-09 - 2357.84 0.2637E-05 0.2636E-05 0.3382E-09 - 2360.16 0.2644E-05 0.2644E-05 0.3388E-09 - 2362.47 0.2652E-05 0.2652E-05 0.3394E-09 - 2364.78 0.2660E-05 0.2659E-05 0.3400E-09 - 2367.10 0.2667E-05 0.2667E-05 0.3406E-09 - 2369.41 0.2675E-05 0.2675E-05 0.3412E-09 - 2371.73 0.2683E-05 0.2682E-05 0.3419E-09 - 2374.04 0.2691E-05 0.2690E-05 0.3425E-09 - 2376.36 0.2699E-05 0.2698E-05 0.3431E-09 - 2378.67 0.2707E-05 0.2706E-05 0.3438E-09 - 2380.99 0.2715E-05 0.2714E-05 0.3445E-09 - 2383.30 0.2723E-05 0.2722E-05 0.3451E-09 - 2385.62 0.2731E-05 0.2731E-05 0.3458E-09 - 2387.93 0.2739E-05 0.2739E-05 0.3465E-09 - 2390.25 0.2747E-05 0.2747E-05 0.3472E-09 - 2392.56 0.2756E-05 0.2755E-05 0.3479E-09 - 2394.88 0.2764E-05 0.2764E-05 0.3486E-09 - 2397.19 0.2772E-05 0.2772E-05 0.3493E-09 - 2399.50 0.2781E-05 0.2781E-05 0.3501E-09 - 2401.82 0.2789E-05 0.2789E-05 0.3508E-09 - 2404.13 0.2798E-05 0.2798E-05 0.3515E-09 - 2406.45 0.2807E-05 0.2806E-05 0.3523E-09 - 2408.76 0.2815E-05 0.2815E-05 0.3531E-09 - 2411.08 0.2824E-05 0.2824E-05 0.3538E-09 - 2413.39 0.2833E-05 0.2833E-05 0.3546E-09 - 2415.71 0.2842E-05 0.2842E-05 0.3554E-09 - 2418.02 0.2851E-05 0.2851E-05 0.3562E-09 - 2420.34 0.2860E-05 0.2860E-05 0.3570E-09 - 2422.65 0.2869E-05 0.2869E-05 0.3578E-09 - 2424.97 0.2878E-05 0.2878E-05 0.3586E-09 - 2427.28 0.2887E-05 0.2887E-05 0.3595E-09 - 2429.60 0.2897E-05 0.2896E-05 0.3603E-09 - 2431.91 0.2906E-05 0.2906E-05 0.3611E-09 - 2434.22 0.2915E-05 0.2915E-05 0.3620E-09 - 2436.54 0.2925E-05 0.2924E-05 0.3629E-09 - 2438.85 0.2934E-05 0.2934E-05 0.3637E-09 - 2441.17 0.2944E-05 0.2944E-05 0.3646E-09 - 2443.48 0.2954E-05 0.2953E-05 0.3655E-09 - 2445.80 0.2963E-05 0.2963E-05 0.3664E-09 - 2448.11 0.2973E-05 0.2973E-05 0.3673E-09 - 2450.43 0.2983E-05 0.2982E-05 0.3682E-09 - 2452.74 0.2993E-05 0.2992E-05 0.3692E-09 - 2455.06 0.3003E-05 0.3002E-05 0.3701E-09 - 2457.37 0.3013E-05 0.3012E-05 0.3710E-09 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0.3274E-05 0.3274E-05 0.3964E-09 - 2515.24 0.3286E-05 0.3286E-05 0.3976E-09 - 2517.55 0.3298E-05 0.3297E-05 0.3988E-09 - 2519.87 0.3310E-05 0.3309E-05 0.4000E-09 - 2522.18 0.3322E-05 0.3321E-05 0.4012E-09 - 2524.50 0.3334E-05 0.3334E-05 0.4024E-09 - 2526.81 0.3346E-05 0.3346E-05 0.4036E-09 - 2529.13 0.3358E-05 0.3358E-05 0.4048E-09 - 2531.44 0.3371E-05 0.3370E-05 0.4061E-09 - 2533.76 0.3383E-05 0.3383E-05 0.4073E-09 - 2536.07 0.3396E-05 0.3395E-05 0.4086E-09 - 2538.38 0.3408E-05 0.3408E-05 0.4099E-09 - 2540.70 0.3421E-05 0.3421E-05 0.4112E-09 - 2543.01 0.3434E-05 0.3433E-05 0.4124E-09 - 2545.33 0.3447E-05 0.3446E-05 0.4138E-09 - 2547.64 0.3460E-05 0.3459E-05 0.4151E-09 - 2549.96 0.3473E-05 0.3472E-05 0.4164E-09 - 2552.27 0.3486E-05 0.3485E-05 0.4177E-09 - 2554.59 0.3499E-05 0.3499E-05 0.4191E-09 - 2556.90 0.3512E-05 0.3512E-05 0.4204E-09 - 2559.22 0.3526E-05 0.3525E-05 0.4218E-09 - 2561.53 0.3539E-05 0.3539E-05 0.4232E-09 - 2563.85 0.3553E-05 0.3552E-05 0.4246E-09 - 2566.16 0.3566E-05 0.3566E-05 0.4260E-09 - 2568.48 0.3580E-05 0.3580E-05 0.4274E-09 - 2570.79 0.3594E-05 0.3593E-05 0.4288E-09 - 2573.10 0.3608E-05 0.3607E-05 0.4303E-09 - 2575.42 0.3622E-05 0.3621E-05 0.4317E-09 - 2577.73 0.3636E-05 0.3636E-05 0.4332E-09 - 2580.05 0.3650E-05 0.3650E-05 0.4346E-09 - 2582.36 0.3664E-05 0.3664E-05 0.4361E-09 - 2584.68 0.3679E-05 0.3678E-05 0.4376E-09 - 2586.99 0.3693E-05 0.3693E-05 0.4391E-09 - 2589.31 0.3708E-05 0.3707E-05 0.4406E-09 - 2591.62 0.3723E-05 0.3722E-05 0.4422E-09 - 2593.94 0.3737E-05 0.3737E-05 0.4437E-09 - 2596.25 0.3752E-05 0.3752E-05 0.4452E-09 - 2598.57 0.3767E-05 0.3767E-05 0.4468E-09 - 2600.88 0.3782E-05 0.3782E-05 0.4484E-09 - 2603.20 0.3798E-05 0.3797E-05 0.4500E-09 - 2605.51 0.3813E-05 0.3812E-05 0.4516E-09 - 2607.82 0.3828E-05 0.3828E-05 0.4532E-09 - 2610.14 0.3844E-05 0.3843E-05 0.4548E-09 - 2612.45 0.3859E-05 0.3859E-05 0.4565E-09 - 2614.77 0.3875E-05 0.3875E-05 0.4581E-09 - 2617.08 0.3891E-05 0.3890E-05 0.4598E-09 - 2619.40 0.3907E-05 0.3906E-05 0.4614E-09 - 2621.71 0.3923E-05 0.3922E-05 0.4631E-09 - 2624.03 0.3939E-05 0.3938E-05 0.4648E-09 - 2626.34 0.3955E-05 0.3955E-05 0.4666E-09 - 2628.66 0.3972E-05 0.3971E-05 0.4683E-09 - 2630.97 0.3988E-05 0.3988E-05 0.4700E-09 - 2633.29 0.4005E-05 0.4004E-05 0.4718E-09 - 2635.60 0.4021E-05 0.4021E-05 0.4735E-09 - 2637.92 0.4038E-05 0.4038E-05 0.4753E-09 - 2640.23 0.4055E-05 0.4055E-05 0.4771E-09 - 2642.55 0.4072E-05 0.4072E-05 0.4789E-09 - 2644.86 0.4089E-05 0.4089E-05 0.4808E-09 - 2647.17 0.4107E-05 0.4106E-05 0.4826E-09 - 2649.49 0.4124E-05 0.4123E-05 0.4844E-09 - 2651.80 0.4141E-05 0.4141E-05 0.4863E-09 - 2654.12 0.4159E-05 0.4159E-05 0.4882E-09 - 2656.43 0.4177E-05 0.4176E-05 0.4901E-09 - 2658.75 0.4195E-05 0.4194E-05 0.4920E-09 - 2661.06 0.4213E-05 0.4212E-05 0.4939E-09 - 2663.38 0.4231E-05 0.4231E-05 0.4959E-09 - 2665.69 0.4249E-05 0.4249E-05 0.4978E-09 - 2668.01 0.4268E-05 0.4267E-05 0.4998E-09 - 2670.32 0.4286E-05 0.4286E-05 0.5018E-09 - 2672.64 0.4305E-05 0.4304E-05 0.5038E-09 - 2674.95 0.4324E-05 0.4323E-05 0.5058E-09 - 2677.27 0.4343E-05 0.4342E-05 0.5078E-09 - 2679.58 0.4362E-05 0.4361E-05 0.5099E-09 - 2681.89 0.4381E-05 0.4380E-05 0.5119E-09 - 2684.21 0.4400E-05 0.4400E-05 0.5140E-09 - 2686.52 0.4420E-05 0.4419E-05 0.5161E-09 - 2688.84 0.4439E-05 0.4439E-05 0.5182E-09 - 2691.15 0.4459E-05 0.4459E-05 0.5203E-09 - 2693.47 0.4479E-05 0.4478E-05 0.5225E-09 - 2695.78 0.4499E-05 0.4499E-05 0.5246E-09 - 2698.10 0.4519E-05 0.4519E-05 0.5268E-09 - 2700.41 0.4540E-05 0.4539E-05 0.5290E-09 - 2702.73 0.4560E-05 0.4560E-05 0.5312E-09 - 2705.04 0.4581E-05 0.4580E-05 0.5334E-09 - 2707.36 0.4601E-05 0.4601E-05 0.5357E-09 - 2709.67 0.4622E-05 0.4622E-05 0.5379E-09 - 2711.99 0.4643E-05 0.4643E-05 0.5402E-09 - 2714.30 0.4665E-05 0.4664E-05 0.5425E-09 - 2716.61 0.4686E-05 0.4686E-05 0.5448E-09 - 2718.93 0.4708E-05 0.4707E-05 0.5471E-09 - 2721.24 0.4729E-05 0.4729E-05 0.5495E-09 - 2723.56 0.4751E-05 0.4751E-05 0.5519E-09 - 2725.87 0.4773E-05 0.4773E-05 0.5543E-09 - 2728.19 0.4795E-05 0.4795E-05 0.5567E-09 - 2730.50 0.4818E-05 0.4817E-05 0.5591E-09 - 2732.82 0.4840E-05 0.4840E-05 0.5615E-09 - 2735.13 0.4863E-05 0.4862E-05 0.5640E-09 - 2737.45 0.4886E-05 0.4885E-05 0.5665E-09 - 2739.76 0.4909E-05 0.4908E-05 0.5690E-09 - 2742.08 0.4932E-05 0.4932E-05 0.5715E-09 - 2744.39 0.4955E-05 0.4955E-05 0.5740E-09 - 2746.71 0.4979E-05 0.4978E-05 0.5766E-09 - 2749.02 0.5003E-05 0.5002E-05 0.5792E-09 - 2751.33 0.5027E-05 0.5026E-05 0.5818E-09 - 2753.65 0.5051E-05 0.5050E-05 0.5844E-09 - 2755.96 0.5075E-05 0.5074E-05 0.5871E-09 - 2758.28 0.5099E-05 0.5099E-05 0.5897E-09 - 2760.59 0.5124E-05 0.5124E-05 0.5924E-09 - 2762.91 0.5149E-05 0.5148E-05 0.5951E-09 - 2765.22 0.5174E-05 0.5173E-05 0.5979E-09 - 2767.54 0.5199E-05 0.5199E-05 0.6006E-09 - 2769.85 0.5225E-05 0.5224E-05 0.6034E-09 - 2772.17 0.5250E-05 0.5250E-05 0.6062E-09 - 2774.48 0.5276E-05 0.5275E-05 0.6090E-09 - 2776.80 0.5302E-05 0.5301E-05 0.6118E-09 - 2779.11 0.5328E-05 0.5328E-05 0.6147E-09 - 2781.43 0.5355E-05 0.5354E-05 0.6176E-09 - 2783.74 0.5381E-05 0.5381E-05 0.6205E-09 - 2786.05 0.5408E-05 0.5407E-05 0.6234E-09 - 2788.37 0.5435E-05 0.5434E-05 0.6264E-09 - 2790.68 0.5462E-05 0.5462E-05 0.6294E-09 - 2793.00 0.5490E-05 0.5489E-05 0.6324E-09 - 2795.31 0.5517E-05 0.5517E-05 0.6354E-09 - 2797.63 0.5545E-05 0.5545E-05 0.6385E-09 - 2799.94 0.5573E-05 0.5573E-05 0.6416E-09 - 2802.26 0.5602E-05 0.5601E-05 0.6447E-09 - 2804.57 0.5630E-05 0.5630E-05 0.6478E-09 - 2806.89 0.5659E-05 0.5658E-05 0.6510E-09 - 2809.20 0.5688E-05 0.5687E-05 0.6541E-09 - 2811.52 0.5717E-05 0.5717E-05 0.6574E-09 - 2813.83 0.5747E-05 0.5746E-05 0.6606E-09 - 2816.15 0.5776E-05 0.5776E-05 0.6639E-09 - 2818.46 0.5806E-05 0.5806E-05 0.6671E-09 - 2820.77 0.5837E-05 0.5836E-05 0.6705E-09 - 2823.09 0.5867E-05 0.5866E-05 0.6738E-09 - 2825.40 0.5898E-05 0.5897E-05 0.6772E-09 - 2827.72 0.5929E-05 0.5928E-05 0.6806E-09 - 2830.03 0.5960E-05 0.5959E-05 0.6840E-09 - 2832.35 0.5991E-05 0.5991E-05 0.6875E-09 - 2834.66 0.6023E-05 0.6022E-05 0.6910E-09 - 2836.98 0.6055E-05 0.6054E-05 0.6945E-09 - 2839.29 0.6087E-05 0.6086E-05 0.6980E-09 - 2841.61 0.6120E-05 0.6119E-05 0.7016E-09 - 2843.92 0.6152E-05 0.6152E-05 0.7052E-09 - 2846.24 0.6185E-05 0.6185E-05 0.7089E-09 - 2848.55 0.6219E-05 0.6218E-05 0.7125E-09 - 2850.87 0.6252E-05 0.6252E-05 0.7162E-09 - 2853.18 0.6286E-05 0.6285E-05 0.7200E-09 - 2855.49 0.6320E-05 0.6320E-05 0.7237E-09 - 2857.81 0.6355E-05 0.6354E-05 0.7275E-09 - 2860.12 0.6389E-05 0.6389E-05 0.7314E-09 - 2862.44 0.6424E-05 0.6424E-05 0.7352E-09 - 2864.75 0.6460E-05 0.6459E-05 0.7391E-09 - 2867.07 0.6495E-05 0.6495E-05 0.7431E-09 - 2869.38 0.6531E-05 0.6531E-05 0.7470E-09 - 2871.70 0.6567E-05 0.6567E-05 0.7510E-09 - 2874.01 0.6604E-05 0.6603E-05 0.7551E-09 - 2876.33 0.6641E-05 0.6640E-05 0.7592E-09 - 2878.64 0.6678E-05 0.6677E-05 0.7633E-09 - 2880.96 0.6716E-05 0.6715E-05 0.7674E-09 - 2883.27 0.6753E-05 0.6753E-05 0.7716E-09 - 2885.59 0.6791E-05 0.6791E-05 0.7758E-09 - 2887.90 0.6830E-05 0.6829E-05 0.7801E-09 - 2890.21 0.6869E-05 0.6868E-05 0.7844E-09 - 2892.53 0.6908E-05 0.6907E-05 0.7887E-09 - 2894.84 0.6947E-05 0.6947E-05 0.7931E-09 - 2897.16 0.6987E-05 0.6986E-05 0.7975E-09 - 2899.47 0.7027E-05 0.7027E-05 0.8019E-09 - 2901.79 0.7068E-05 0.7067E-05 0.8064E-09 - 2904.10 0.7109E-05 0.7108E-05 0.8109E-09 - 2906.42 0.7150E-05 0.7149E-05 0.8155E-09 - 2908.73 0.7192E-05 0.7191E-05 0.8201E-09 - 2911.05 0.7234E-05 0.7233E-05 0.8248E-09 - 2913.36 0.7276E-05 0.7275E-05 0.8295E-09 - 2915.68 0.7319E-05 0.7318E-05 0.8342E-09 - 2917.99 0.7362E-05 0.7361E-05 0.8390E-09 - 2920.31 0.7406E-05 0.7405E-05 0.8438E-09 - 2922.62 0.7450E-05 0.7449E-05 0.8487E-09 - 2924.93 0.7494E-05 0.7493E-05 0.8536E-09 - 2927.25 0.7539E-05 0.7538E-05 0.8586E-09 - 2929.56 0.7584E-05 0.7583E-05 0.8636E-09 - 2931.88 0.7630E-05 0.7629E-05 0.8687E-09 - 2934.19 0.7676E-05 0.7675E-05 0.8738E-09 - 2936.51 0.7722E-05 0.7721E-05 0.8789E-09 - 2938.82 0.7769E-05 0.7768E-05 0.8841E-09 - 2941.14 0.7816E-05 0.7815E-05 0.8894E-09 - 2943.45 0.7864E-05 0.7863E-05 0.8947E-09 - 2945.77 0.7912E-05 0.7911E-05 0.9000E-09 - 2948.08 0.7961E-05 0.7960E-05 0.9054E-09 - 2950.40 0.8010E-05 0.8009E-05 0.9109E-09 - 2952.71 0.8059E-05 0.8058E-05 0.9164E-09 - 2955.03 0.8109E-05 0.8108E-05 0.9220E-09 - 2957.34 0.8160E-05 0.8159E-05 0.9276E-09 - 2959.65 0.8211E-05 0.8210E-05 0.9332E-09 - 2961.97 0.8262E-05 0.8261E-05 0.9389E-09 - 2964.28 0.8314E-05 0.8313E-05 0.9447E-09 - 2966.60 0.8367E-05 0.8366E-05 0.9506E-09 - 2968.91 0.8420E-05 0.8419E-05 0.9564E-09 - 2971.23 0.8473E-05 0.8472E-05 0.9624E-09 - 2973.54 0.8527E-05 0.8526E-05 0.9684E-09 - 2975.86 0.8582E-05 0.8581E-05 0.9745E-09 - 2978.17 0.8637E-05 0.8636E-05 0.9806E-09 - 2980.49 0.8692E-05 0.8691E-05 0.9868E-09 - 2982.80 0.8749E-05 0.8748E-05 0.9930E-09 - 2985.12 0.8805E-05 0.8804E-05 0.9993E-09 - 2987.43 0.8863E-05 0.8862E-05 0.1006E-08 - 2989.75 0.8920E-05 0.8919E-05 0.1012E-08 - 2992.06 0.8979E-05 0.8978E-05 0.1019E-08 - 2994.37 0.9038E-05 0.9037E-05 0.1025E-08 - 2996.69 0.9097E-05 0.9096E-05 0.1032E-08 - 2999.00 0.9158E-05 0.9157E-05 0.1039E-08 - 3001.32 0.9218E-05 0.9217E-05 0.1045E-08 - 3003.63 0.9280E-05 0.9279E-05 0.1052E-08 - 3005.95 0.9342E-05 0.9341E-05 0.1059E-08 - 3008.26 0.9405E-05 0.9403E-05 0.1066E-08 - 3010.58 0.9468E-05 0.9467E-05 0.1073E-08 - 3012.89 0.9532E-05 0.9531E-05 0.1080E-08 - 3015.21 0.9596E-05 0.9595E-05 0.1087E-08 - 3017.52 0.9662E-05 0.9661E-05 0.1095E-08 - 3019.84 0.9728E-05 0.9727E-05 0.1102E-08 - 3022.15 0.9794E-05 0.9793E-05 0.1109E-08 - 3024.47 0.9862E-05 0.9861E-05 0.1117E-08 - 3026.78 0.9930E-05 0.9929E-05 0.1125E-08 - 3029.09 0.9999E-05 0.9997E-05 0.1132E-08 - 3031.41 0.1007E-04 0.1007E-04 0.1140E-08 - 3033.72 0.1014E-04 0.1014E-04 0.1148E-08 - 3036.04 0.1021E-04 0.1021E-04 0.1156E-08 - 3038.35 0.1028E-04 0.1028E-04 0.1164E-08 - 3040.67 0.1035E-04 0.1035E-04 0.1172E-08 - 3042.98 0.1043E-04 0.1043E-04 0.1180E-08 - 3045.30 0.1050E-04 0.1050E-04 0.1188E-08 - 3047.61 0.1058E-04 0.1057E-04 0.1197E-08 - 3049.93 0.1065E-04 0.1065E-04 0.1205E-08 - 3052.24 0.1073E-04 0.1073E-04 0.1214E-08 - 3054.56 0.1081E-04 0.1080E-04 0.1222E-08 - 3056.87 0.1088E-04 0.1088E-04 0.1231E-08 - 3059.19 0.1096E-04 0.1096E-04 0.1240E-08 - 3061.50 0.1104E-04 0.1104E-04 0.1249E-08 - 3063.81 0.1112E-04 0.1112E-04 0.1258E-08 - 3066.13 0.1121E-04 0.1120E-04 0.1267E-08 - 3068.44 0.1129E-04 0.1129E-04 0.1276E-08 - 3070.76 0.1137E-04 0.1137E-04 0.1285E-08 - 3073.07 0.1146E-04 0.1145E-04 0.1295E-08 - 3075.39 0.1154E-04 0.1154E-04 0.1304E-08 - 3077.70 0.1163E-04 0.1163E-04 0.1314E-08 - 3080.02 0.1172E-04 0.1171E-04 0.1324E-08 - 3082.33 0.1180E-04 0.1180E-04 0.1334E-08 - 3084.65 0.1189E-04 0.1189E-04 0.1344E-08 - 3086.96 0.1198E-04 0.1198E-04 0.1354E-08 - 3089.28 0.1208E-04 0.1207E-04 0.1364E-08 - 3091.59 0.1217E-04 0.1217E-04 0.1374E-08 - 3093.91 0.1226E-04 0.1226E-04 0.1385E-08 - 3096.22 0.1236E-04 0.1235E-04 0.1395E-08 - 3098.53 0.1245E-04 0.1245E-04 0.1406E-08 - 3100.85 0.1255E-04 0.1255E-04 0.1417E-08 - 3103.16 0.1265E-04 0.1265E-04 0.1428E-08 - 3105.48 0.1275E-04 0.1275E-04 0.1439E-08 - 3107.79 0.1285E-04 0.1285E-04 0.1450E-08 - 3110.11 0.1295E-04 0.1295E-04 0.1461E-08 - 3112.42 0.1305E-04 0.1305E-04 0.1473E-08 - 3114.74 0.1316E-04 0.1315E-04 0.1485E-08 - 3117.05 0.1326E-04 0.1326E-04 0.1496E-08 - 3119.37 0.1337E-04 0.1337E-04 0.1508E-08 - 3121.68 0.1348E-04 0.1347E-04 0.1520E-08 - 3124.00 0.1359E-04 0.1358E-04 0.1533E-08 - 3126.31 0.1370E-04 0.1370E-04 0.1545E-08 - 3128.63 0.1381E-04 0.1381E-04 0.1558E-08 - 3130.94 0.1392E-04 0.1392E-04 0.1570E-08 - 3133.26 0.1404E-04 0.1404E-04 0.1583E-08 - 3135.57 0.1415E-04 0.1415E-04 0.1596E-08 - 3137.88 0.1427E-04 0.1427E-04 0.1609E-08 - 3140.20 0.1439E-04 0.1439E-04 0.1623E-08 - 3142.51 0.1451E-04 0.1451E-04 0.1636E-08 - 3144.83 0.1463E-04 0.1463E-04 0.1650E-08 - 3147.14 0.1476E-04 0.1476E-04 0.1664E-08 - 3149.46 0.1488E-04 0.1488E-04 0.1678E-08 - 3151.77 0.1501E-04 0.1501E-04 0.1692E-08 - 3154.09 0.1514E-04 0.1514E-04 0.1706E-08 - 3156.40 0.1527E-04 0.1527E-04 0.1721E-08 - 3158.72 0.1540E-04 0.1540E-04 0.1736E-08 - 3161.03 0.1554E-04 0.1553E-04 0.1751E-08 - 3163.35 0.1567E-04 0.1567E-04 0.1766E-08 - 3165.66 0.1581E-04 0.1581E-04 0.1781E-08 - 3167.98 0.1595E-04 0.1595E-04 0.1797E-08 - 3170.29 0.1609E-04 0.1609E-04 0.1812E-08 - 3172.60 0.1623E-04 0.1623E-04 0.1828E-08 - 3174.92 0.1638E-04 0.1638E-04 0.1845E-08 - 3177.23 0.1652E-04 0.1652E-04 0.1861E-08 - 3179.55 0.1667E-04 0.1667E-04 0.1878E-08 - 3181.86 0.1682E-04 0.1682E-04 0.1895E-08 - 3184.18 0.1698E-04 0.1698E-04 0.1912E-08 - 3186.49 0.1713E-04 0.1713E-04 0.1929E-08 - 3188.81 0.1729E-04 0.1729E-04 0.1947E-08 - 3191.12 0.1745E-04 0.1745E-04 0.1965E-08 - 3193.44 0.1761E-04 0.1761E-04 0.1983E-08 - 3195.75 0.1778E-04 0.1777E-04 0.2001E-08 - 3198.07 0.1794E-04 0.1794E-04 0.2020E-08 - 3200.38 0.1811E-04 0.1811E-04 0.2039E-08 - 3202.70 0.1828E-04 0.1828E-04 0.2058E-08 - 3205.01 0.1846E-04 0.1845E-04 0.2077E-08 - 3207.32 0.1863E-04 0.1863E-04 0.2097E-08 - 3209.64 0.1881E-04 0.1881E-04 0.2117E-08 - 3211.95 0.1899E-04 0.1899E-04 0.2137E-08 - 3214.27 0.1918E-04 0.1917E-04 0.2158E-08 - 3216.58 0.1936E-04 0.1936E-04 0.2179E-08 - 3218.90 0.1955E-04 0.1955E-04 0.2200E-08 - 3221.21 0.1974E-04 0.1974E-04 0.2221E-08 - 3223.53 0.1994E-04 0.1994E-04 0.2243E-08 - 3225.84 0.2014E-04 0.2013E-04 0.2265E-08 - 3228.16 0.2034E-04 0.2034E-04 0.2288E-08 - 3230.47 0.2054E-04 0.2054E-04 0.2311E-08 - 3232.79 0.2075E-04 0.2075E-04 0.2334E-08 - 3235.10 0.2096E-04 0.2096E-04 0.2357E-08 - 3237.42 0.2117E-04 0.2117E-04 0.2381E-08 - 3239.73 0.2139E-04 0.2139E-04 0.2405E-08 - 3242.04 0.2161E-04 0.2161E-04 0.2430E-08 - 3244.36 0.2183E-04 0.2183E-04 0.2455E-08 - 3246.67 0.2206E-04 0.2206E-04 0.2481E-08 - 3248.99 0.2229E-04 0.2229E-04 0.2506E-08 - 3251.30 0.2253E-04 0.2252E-04 0.2533E-08 - 3253.62 0.2276E-04 0.2276E-04 0.2559E-08 - 3255.93 0.2301E-04 0.2300E-04 0.2586E-08 - 3258.25 0.2325E-04 0.2325E-04 0.2614E-08 - 3260.56 0.2350E-04 0.2350E-04 0.2642E-08 - 3262.88 0.2376E-04 0.2375E-04 0.2670E-08 - 3265.19 0.2401E-04 0.2401E-04 0.2699E-08 - 3267.51 0.2428E-04 0.2427E-04 0.2729E-08 - 3269.82 0.2454E-04 0.2454E-04 0.2758E-08 - 3272.14 0.2482E-04 0.2481E-04 0.2789E-08 - 3274.45 0.2509E-04 0.2509E-04 0.2820E-08 - 3276.76 0.2537E-04 0.2537E-04 0.2851E-08 - 3279.08 0.2566E-04 0.2565E-04 0.2883E-08 - 3281.39 0.2595E-04 0.2594E-04 0.2915E-08 - 3283.71 0.2624E-04 0.2624E-04 0.2948E-08 - 3286.02 0.2654E-04 0.2654E-04 0.2982E-08 - 3288.34 0.2685E-04 0.2684E-04 0.3016E-08 - 3290.65 0.2716E-04 0.2716E-04 0.3051E-08 - 3292.97 0.2747E-04 0.2747E-04 0.3086E-08 - 3295.28 0.2780E-04 0.2779E-04 0.3122E-08 - 3297.60 0.2812E-04 0.2812E-04 0.3159E-08 - 3299.91 0.2846E-04 0.2845E-04 0.3196E-08 - 3302.23 0.2880E-04 0.2879E-04 0.3234E-08 - 3304.54 0.2914E-04 0.2914E-04 0.3273E-08 - 3306.86 0.2949E-04 0.2949E-04 0.3313E-08 - 3309.17 0.2985E-04 0.2985E-04 0.3353E-08 - 3311.48 0.3022E-04 0.3021E-04 0.3393E-08 - 3313.80 0.3059E-04 0.3059E-04 0.3435E-08 - 3316.11 0.3097E-04 0.3096E-04 0.3477E-08 - 3318.43 0.3135E-04 0.3135E-04 0.3521E-08 - 3320.74 0.3175E-04 0.3174E-04 0.3565E-08 - 3323.06 0.3215E-04 0.3214E-04 0.3610E-08 - 3325.37 0.3256E-04 0.3255E-04 0.3655E-08 - 3327.69 0.3297E-04 0.3297E-04 0.3702E-08 - 3330.00 0.3340E-04 0.3339E-04 0.3749E-08 - 3332.32 0.3383E-04 0.3382E-04 0.3798E-08 - 3334.63 0.3427E-04 0.3427E-04 0.3847E-08 - 3336.95 0.3472E-04 0.3471E-04 0.3898E-08 - 3339.26 0.3518E-04 0.3517E-04 0.3949E-08 - 3341.58 0.3565E-04 0.3564E-04 0.4001E-08 - 3343.89 0.3612E-04 0.3612E-04 0.4055E-08 - 3346.20 0.3661E-04 0.3661E-04 0.4109E-08 - 3348.52 0.3711E-04 0.3710E-04 0.4165E-08 - 3350.83 0.3761E-04 0.3761E-04 0.4222E-08 - 3353.15 0.3813E-04 0.3813E-04 0.4280E-08 - 3355.46 0.3866E-04 0.3866E-04 0.4339E-08 - 3357.78 0.3920E-04 0.3920E-04 0.4400E-08 - 3360.09 0.3975E-04 0.3975E-04 0.4461E-08 - 3362.41 0.4032E-04 0.4031E-04 0.4524E-08 - 3364.72 0.4089E-04 0.4089E-04 0.4589E-08 - 3367.04 0.4148E-04 0.4147E-04 0.4655E-08 - 3369.35 0.4208E-04 0.4208E-04 0.4722E-08 - 3371.67 0.4269E-04 0.4269E-04 0.4791E-08 - 3373.98 0.4332E-04 0.4332E-04 0.4861E-08 - 3376.30 0.4396E-04 0.4396E-04 0.4933E-08 - 3378.61 0.4462E-04 0.4462E-04 0.5006E-08 - 3380.92 0.4529E-04 0.4529E-04 0.5082E-08 - 3383.24 0.4598E-04 0.4597E-04 0.5158E-08 - 3385.55 0.4668E-04 0.4668E-04 0.5237E-08 - 3387.87 0.4740E-04 0.4739E-04 0.5318E-08 - 3390.18 0.4813E-04 0.4813E-04 0.5400E-08 - 3392.50 0.4889E-04 0.4888E-04 0.5484E-08 - 3394.81 0.4966E-04 0.4965E-04 0.5571E-08 - 3397.13 0.5045E-04 0.5044E-04 0.5659E-08 - 3399.44 0.5126E-04 0.5125E-04 0.5750E-08 - 3401.76 0.5208E-04 0.5208E-04 0.5842E-08 - 3404.07 0.5293E-04 0.5293E-04 0.5937E-08 - 3406.39 0.5380E-04 0.5380E-04 0.6035E-08 - 3408.70 0.5470E-04 0.5469E-04 0.6135E-08 - 3411.02 0.5561E-04 0.5560E-04 0.6237E-08 - 3413.33 0.5655E-04 0.5654E-04 0.6342E-08 - 3415.64 0.5751E-04 0.5750E-04 0.6450E-08 - 3417.96 0.5850E-04 0.5849E-04 0.6560E-08 - 3420.27 0.5951E-04 0.5950E-04 0.6674E-08 - 3422.59 0.6055E-04 0.6054E-04 0.6790E-08 - 3424.90 0.6161E-04 0.6161E-04 0.6910E-08 - 3427.22 0.6271E-04 0.6270E-04 0.7032E-08 - 3429.53 0.6383E-04 0.6383E-04 0.7158E-08 - 3431.85 0.6499E-04 0.6498E-04 0.7288E-08 - 3434.16 0.6618E-04 0.6617E-04 0.7421E-08 - 3436.48 0.6740E-04 0.6739E-04 0.7558E-08 - 3438.79 0.6866E-04 0.6865E-04 0.7698E-08 - 3441.11 0.6995E-04 0.6994E-04 0.7843E-08 - 3443.42 0.7128E-04 0.7127E-04 0.7992E-08 - 3445.74 0.7264E-04 0.7263E-04 0.8145E-08 - 3448.05 0.7405E-04 0.7404E-04 0.8302E-08 - 3450.36 0.7550E-04 0.7549E-04 0.8465E-08 - 3452.68 0.7699E-04 0.7698E-04 0.8632E-08 - 3454.99 0.7853E-04 0.7852E-04 0.8804E-08 - 3457.31 0.8011E-04 0.8010E-04 0.8982E-08 - 3459.62 0.8174E-04 0.8174E-04 0.9164E-08 - 3461.94 0.8343E-04 0.8342E-04 0.9353E-08 - 3464.25 0.8517E-04 0.8516E-04 0.9548E-08 - 3466.57 0.8696E-04 0.8695E-04 0.9748E-08 - 3468.88 0.8881E-04 0.8880E-04 0.9956E-08 - 3471.20 0.9072E-04 0.9071E-04 0.1017E-07 - 3473.51 0.9269E-04 0.9268E-04 0.1039E-07 - 3475.83 0.9473E-04 0.9472E-04 0.1062E-07 - 3478.14 0.9684E-04 0.9683E-04 0.1086E-07 - 3480.46 0.9902E-04 0.9901E-04 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