From b00a931f2796c23092104a9d62261da56cc1f281 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Mon, 16 Jan 2012 18:35:45 +0000 Subject: [PATCH] update test case --- QA/tests/h2o_core/h2o_core.out | 1484 ++++++++++++++++---------------- 1 file changed, 757 insertions(+), 727 deletions(-) diff --git a/QA/tests/h2o_core/h2o_core.out b/QA/tests/h2o_core/h2o_core.out index 2122c9b860..2369474baf 100644 --- a/QA/tests/h2o_core/h2o_core.out +++ b/QA/tests/h2o_core/h2o_core.out @@ -1,6 +1,5 @@ -All connections between all procs tested: SUCCESS argument 1 = h2o_core.nw - + ============================== echo of input deck ============================== @@ -38,26 +37,26 @@ task tddft - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.1 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2010 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 -------------- @@ -73,11 +72,11 @@ task tddft Job information --------------- - hostname = cu0login2 + hostname = orion program = ../../../bin/LINUX64/nwchem - date = Mon Aug 1 16:36:36 2011 + date = Mon Jan 16 10:34:39 2012 - compiled = Mon_Aug_01_10:30:06_2011 + compiled = Mon_Jan_16_10:21:33_2012 source = /home/niri/nwchem/nwchem-trunk nwchem branch = Development input = h2o_core.nw @@ -102,41 +101,41 @@ task tddft Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + C2V symmetry detected ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22140000 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 3 H 1.0000 1.43000000 0.00000000 -0.88560000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1971984402 @@ -145,33 +144,33 @@ task tddft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95697 2 Stretch 1 3 0.95697 3 Bend 2 1 3 104.51124 - - + + XYZ format geometry ------------------- 3 @@ -179,7 +178,7 @@ task tddft O 0.00000000 0.00000000 0.11715984 H -0.75672347 0.00000000 -0.46863937 H 0.75672347 0.00000000 -0.46863937 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -220,21 +219,21 @@ task tddft 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -242,9 +241,9 @@ task tddft 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -255,12 +254,12 @@ task tddft H 6-31g* 2 2 2s - - + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -284,38 +283,38 @@ task tddft 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 a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22140000 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 3 H 1.0000 1.43000000 0.00000000 -0.88560000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1971984402 @@ -324,26 +323,26 @@ task tddft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -361,14 +360,14 @@ task tddft Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.500 Slater Exchange Functional 0.500 local Perdew 1991 LDA Correlation Functional 0.500 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -381,7 +380,7 @@ task tddft Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -396,7 +395,7 @@ task tddft dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -405,12 +404,12 @@ task tddft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -419,31 +418,31 @@ task tddft 2-e energy = 36.620616 HOMO = -0.470482 LUMO = 0.114886 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Time after variat. SCF: 1.9 - Time prior to 1st pass: 1.9 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% Integral file = ./h2o_core.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 2024802 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 14230 + No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 @@ -451,7 +450,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 7198712 + Max. records in memory = 5 Max. recs in file = 75892 Memory utilization after 1st SCF pass: @@ -460,12 +459,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8891635213 -8.51D+01 2.93D-02 4.03D-01 2.0 - d= 0,ls=0.0,diis 2 -75.9017039683 -1.25D-02 1.30D-02 2.65D-01 2.0 - d= 0,ls=0.0,diis 3 -75.9241298131 -2.24D-02 1.63D-03 4.66D-03 2.0 - d= 0,ls=0.0,diis 4 -75.9245371353 -4.07D-04 1.56D-04 2.28D-05 2.1 - d= 0,ls=0.0,diis 5 -75.9245400323 -2.90D-06 2.90D-05 3.98D-07 2.1 - d= 0,ls=0.0,diis 6 -75.9245400977 -6.54D-08 3.81D-06 1.89D-09 2.1 + d= 0,ls=0.0,diis 1 -75.8891635213 -8.51D+01 2.93D-02 4.03D-01 0.1 + d= 0,ls=0.0,diis 2 -75.9017039683 -1.25D-02 1.30D-02 2.65D-01 0.1 + d= 0,ls=0.0,diis 3 -75.9241298131 -2.24D-02 1.63D-03 4.66D-03 0.1 + d= 0,ls=0.0,diis 4 -75.9245371353 -4.07D-04 1.56D-04 2.28D-05 0.1 + d= 0,ls=0.0,diis 5 -75.9245400323 -2.90D-06 2.90D-05 3.98D-07 0.1 + d= 0,ls=0.0,diis 6 -75.9245400977 -6.54D-08 3.81D-06 1.89D-09 0.1 Total DFT energy = -75.924540097713 @@ -476,124 +475,135 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Numeric. integr. density = 10.000001179952 - Total iterative time = 0.2s - + Total iterative time = 0.1s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.957687D+01 Symmetry=a1 - MO Center= -1.2D-18, 4.1D-22, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.4D-18, 1.9D-20, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.992684 1 O s - + 1 0.992684 1 O s + Vector 2 Occ=2.000000D+00 E=-1.120960D+00 Symmetry=a1 - MO Center= -2.0D-17, -6.7D-18, -7.8D-02, r^2= 5.1D-01 + MO Center= -2.2D-19, 3.6D-34, -7.8D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467671 1 O s 6 0.438427 1 O s 1 -0.209853 1 O s - + Vector 3 Occ=2.000000D+00 E=-5.870311D-01 Symmetry=b1 - MO Center= -1.6D-16, 1.1D-18, -1.0D-01, r^2= 7.8D-01 + MO Center= -1.6D-16, -1.1D-18, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.515401 1 O px 7 0.287862 1 O px 16 -0.231668 2 H s 18 0.231668 3 H s - + Vector 4 Occ=2.000000D+00 E=-4.408300D-01 Symmetry=a1 - MO Center= 5.4D-17, 1.2D-18, 1.9D-01, r^2= 6.9D-01 + MO Center= -2.1D-17, -1.8D-17, 1.9D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.554602 1 O pz 9 -0.391365 1 O pz - 6 -0.369790 1 O s 2 -0.170608 1 O s - + 5 0.554602 1 O pz 9 0.391365 1 O pz + 6 0.369790 1 O s 2 0.170608 1 O s + Vector 5 Occ=2.000000D+00 E=-3.638418D-01 Symmetry=b2 - MO Center= -8.2D-17, -9.9D-18, 9.6D-02, r^2= 6.0D-01 + MO Center= -2.9D-17, -2.5D-19, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.639418 1 O py 8 -0.511604 1 O py - + 4 0.639418 1 O py 8 0.511604 1 O py + Vector 6 Occ=0.000000D+00 E= 1.293816D-01 Symmetry=a1 - MO Center= -1.1D-16, 3.5D-19, -6.3D-01, r^2= 2.5D+00 + MO Center= 0.0D+00, -1.0D-18, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.324912 1 O s 17 -1.003766 2 H s 19 -1.003766 3 H s 9 -0.482753 1 O pz 5 -0.249877 1 O pz - + Vector 7 Occ=0.000000D+00 E= 2.187236D-01 Symmetry=b1 - MO Center= 0.0D+00, -1.9D-34, -5.9D-01, r^2= 2.6D+00 + MO Center= -1.7D-15, 3.8D-19, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.339472 2 H s 19 1.339472 3 H s - 7 -0.792533 1 O px 3 -0.377666 1 O px - + 17 1.339472 2 H s 19 -1.339472 3 H s + 7 0.792533 1 O px 3 0.377666 1 O px + Vector 8 Occ=0.000000D+00 E= 8.837180D-01 Symmetry=b1 - MO Center= 7.2D-16, -3.5D-17, -8.6D-02, r^2= 1.5D+00 + MO Center= -2.4D-16, -1.0D-18, -8.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.839363 3 H s 16 -0.839363 2 H s - 7 -0.570961 1 O px 19 -0.540468 3 H s - 17 0.540468 2 H s 12 -0.348966 1 O dxz - + 16 -0.839363 2 H s 18 0.839363 3 H s + 7 -0.570961 1 O px 17 0.540468 2 H s + 19 -0.540468 3 H s 12 -0.348966 1 O dxz + Vector 9 Occ=0.000000D+00 E= 9.889178D-01 Symmetry=a1 - MO Center= 3.2D-16, -7.2D-15, 5.8D-01, r^2= 9.5D-01 + MO Center= 6.7D-16, 5.0D-19, 5.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.159411 1 O s 5 -0.867953 1 O pz 9 0.859623 1 O pz 2 -0.613765 1 O s 10 -0.245265 1 O dxx 15 -0.243130 1 O dzz 13 -0.199455 1 O dyy - + Vector 10 Occ=0.000000D+00 E= 9.969326D-01 Symmetry=a1 - MO Center= 1.4D-17, -1.1D-16, -4.4D-01, r^2= 1.3D+00 + MO Center= 2.7D-16, -2.5D-18, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.880415 1 O s 16 0.853915 2 H s - 18 0.853915 3 H s 19 -0.624754 3 H s - 17 -0.624754 2 H s 2 -0.596516 1 O s + 18 0.853915 3 H s 17 -0.624754 2 H s + 19 -0.624754 3 H s 2 -0.596516 1 O s 13 -0.303997 1 O dyy 5 0.231907 1 O pz 9 0.218709 1 O pz 15 -0.163119 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 9.984906D-01 Symmetry=b2 - MO Center= -1.5D-16, 5.9D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-16, -1.2D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035915 1 O py 4 -0.962875 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.187215D+00 Symmetry=b1 - MO Center= -8.1D-16, -3.5D-31, 6.5D-02, r^2= 1.5D+00 + MO Center= 1.8D-16, 0.0D+00, 6.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.594463 1 O px 3 1.013704 1 O px - 17 -0.950942 2 H s 19 0.950942 3 H s - + 7 1.594463 1 O px 3 -1.013704 1 O px + 17 0.950942 2 H s 19 -0.950942 3 H s + Vector 13 Occ=0.000000D+00 E= 1.283876D+00 Symmetry=a1 - MO Center= -2.2D-16, 1.5D-15, -3.8D-01, r^2= 1.4D+00 + MO Center= 9.3D-16, 1.4D-16, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.648087 1 O s 2 -1.462915 1 O s 9 -1.118472 1 O pz 17 -0.798359 2 H s 19 -0.798359 3 H s 10 -0.658283 1 O dxx 5 0.429588 1 O pz 15 -0.398616 1 O dzz - 18 -0.333208 3 H s 16 -0.333208 2 H s - + 16 -0.333208 2 H s 18 -0.333208 3 H s + Vector 14 Occ=0.000000D+00 E= 1.839993D+00 Symmetry=a1 - MO Center= -2.5D-16, -5.2D-17, 1.7D-01, r^2= 6.2D-01 + MO Center= 6.2D-17, -5.3D-17, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -1.009497 1 O dzz 10 0.580414 1 O dxx - 13 0.362578 1 O dyy 6 0.252135 1 O s - + 15 1.009497 1 O dzz 10 -0.580414 1 O dxx + 13 -0.362578 1 O dyy 6 -0.252135 1 O s + Vector 15 Occ=0.000000D+00 E= 1.854071D+00 Symmetry=a2 - MO Center= 6.0D-16, -1.5D-16, 1.2D-01, r^2= 6.1D-01 + MO Center= -4.6D-16, -1.3D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- @@ -604,34 +614,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2.193637940261 0.000000000000 0.000000000000 0.000000000000 6.315440625261 0.000000000000 0.000000000000 0.000000000000 4.121802685000 - + 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 -0.859277 -0.429639 -0.429639 0.000000 - + 2 2 0 0 -3.117395 -3.603598 -3.603598 4.089800 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 -5.377692 -2.688846 -2.688846 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.466032 -3.213375 -3.213375 1.960718 - + Parallel integral file used 4 records with 0 large values - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -646,18 +656,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 0.221400 0.000000 0.000000 -0.003399 2 H -1.430000 0.000000 -0.885600 0.003297 0.000000 0.001700 3 H 1.430000 0.000000 -0.885600 -0.003297 0.000000 0.001700 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.05 | 0.05 | + | WALL | 0.00 | 0.01 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.92454010 0.0D+00 0.00365 0.00300 0.00000 0.00000 5.0 +@ 0 -75.92454010 0.0D+00 0.00365 0.00300 0.00000 0.00000 2.3 @@ -666,20 +676,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95697 -0.00365 2 Stretch 1 3 0.95697 -0.00365 3 Bend 2 1 3 104.51124 -0.00065 - - + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -697,14 +707,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.500 Slater Exchange Functional 0.500 local Perdew 1991 LDA Correlation Functional 0.500 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -717,7 +727,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -732,7 +742,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -746,30 +756,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Time after variat. SCF: 2.2 - Time prior to 1st pass: 2.2 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% Integral file = ./h2o_core.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 2024764 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 14230 + No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 @@ -777,7 +787,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 21595740 + Max. records in memory = 5 Max. recs in file = 75892 Memory utilization after 1st SCF pass: @@ -786,94 +796,105 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.9245386328 -8.51D+01 4.85D-04 1.49D-04 2.4 - d= 0,ls=0.0,diis 2 -75.9245518793 -1.32D-05 2.09D-04 6.01D-05 2.4 - d= 0,ls=0.0,diis 3 -75.9245564802 -4.60D-06 6.52D-05 4.96D-06 2.4 - d= 0,ls=0.0,diis 4 -75.9245569645 -4.84D-07 9.06D-06 7.83D-08 2.4 + d= 0,ls=0.0,diis 1 -75.9245386328 -8.51D+01 4.85D-04 1.49D-04 0.2 + d= 0,ls=0.0,diis 2 -75.9245518793 -1.32D-05 2.09D-04 6.01D-05 0.2 + d= 0,ls=0.0,diis 3 -75.9245564802 -4.60D-06 6.52D-05 4.96D-06 0.2 + d= 0,ls=0.0,diis 4 -75.9245569645 -4.84D-07 9.06D-06 7.83D-08 0.2 - Total DFT energy = -75.924556964549 + Total DFT energy = -75.924556964550 One electron energy = -122.978165413708 Coulomb energy = 46.761056288420 Exchange-Corr. energy = -8.852781807416 - Nuclear repulsion energy = 9.145333968154 + Nuclear repulsion energy = 9.145333968155 Numeric. integr. density = 10.000001406614 - Total iterative time = 0.2s - + Total iterative time = 0.0s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.957759D+01 Symmetry=a1 - MO Center= 2.2D-18, -1.0D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -3.1D-19, -6.3D-20, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.992691 1 O s - + 1 0.992691 1 O s + Vector 2 Occ=2.000000D+00 E=-1.118085D+00 Symmetry=a1 - MO Center= -2.5D-17, 2.3D-17, -7.6D-02, r^2= 5.1D-01 + MO Center= 6.5D-18, -7.4D-18, -7.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467949 1 O s 6 0.441084 1 O s 1 -0.210070 1 O s - + Vector 3 Occ=2.000000D+00 E=-5.853579D-01 Symmetry=b1 - MO Center= 2.8D-17, -1.1D-18, -1.0D-01, r^2= 7.8D-01 + MO Center= 1.5D-16, -7.2D-19, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514344 1 O px 7 0.288457 1 O px - 18 0.231341 3 H s 16 -0.231341 2 H s - + 16 -0.231341 2 H s 18 0.231341 3 H s + Vector 4 Occ=2.000000D+00 E=-4.393892D-01 Symmetry=a1 - MO Center= -2.1D-17, -1.3D-16, 1.9D-01, r^2= 6.9D-01 + MO Center= 2.9D-17, -1.7D-17, 1.9D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554525 1 O pz 9 0.392091 1 O pz 6 0.368030 1 O s 2 0.169686 1 O s - + Vector 5 Occ=2.000000D+00 E=-3.632590D-01 Symmetry=b2 - MO Center= -6.4D-17, 3.3D-17, 9.7D-02, r^2= 6.0D-01 + MO Center= -5.2D-18, -3.8D-18, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639463 1 O py 8 0.511572 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.280570D-01 Symmetry=a1 - MO Center= -1.1D-16, -3.6D-18, -6.3D-01, r^2= 2.5D+00 + MO Center= -2.1D-15, -1.2D-18, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.314504 1 O s 17 -0.999082 2 H s 19 -0.999082 3 H s 9 -0.482106 1 O pz 5 -0.251571 1 O pz - + Vector 7 Occ=0.000000D+00 E= 2.170430D-01 Symmetry=b1 - MO Center= 6.7D-16, 1.0D-19, -5.9D-01, r^2= 2.6D+00 + MO Center= 2.4D-15, 1.6D-19, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.327199 3 H s 17 1.327199 2 H s - 7 0.790878 1 O px 3 0.379262 1 O px - + 17 -1.327199 2 H s 19 1.327199 3 H s + 7 -0.790878 1 O px 3 -0.379262 1 O px + Vector 8 Occ=0.000000D+00 E= 8.831081D-01 Symmetry=b1 - MO Center= 1.6D-15, 1.4D-16, -9.5D-02, r^2= 1.5D+00 + MO Center= -9.7D-17, -1.2D-32, -9.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.839864 3 H s 16 0.839864 2 H s - 19 0.555525 3 H s 17 -0.555525 2 H s + 16 0.839864 2 H s 18 -0.839864 3 H s + 17 -0.555525 2 H s 19 0.555525 3 H s 7 0.548722 1 O px 12 0.350911 1 O dxz - + Vector 9 Occ=0.000000D+00 E= 9.870395D-01 Symmetry=a1 - MO Center= -1.1D-15, -2.9D-15, -1.5D-02, r^2= 1.2D+00 + MO Center= -2.9D-16, -3.6D-16, -1.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.789267 1 O pz 16 -0.624445 2 H s - 18 -0.624445 3 H s 9 0.479597 1 O pz - 17 0.423217 2 H s 19 0.423217 3 H s - 6 0.266344 1 O s 10 -0.212308 1 O dxx - + 5 0.789267 1 O pz 16 0.624445 2 H s + 18 0.624445 3 H s 9 -0.479597 1 O pz + 17 -0.423217 2 H s 19 -0.423217 3 H s + 6 -0.266344 1 O s 10 0.212308 1 O dxx + Vector 10 Occ=0.000000D+00 E= 9.909987D-01 Symmetry=a1 - MO Center= -4.1D-16, -2.0D-15, 1.4D-01, r^2= 1.6D+00 + MO Center= -2.4D-16, 1.3D-19, 1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.436782 1 O s 2 -0.851701 1 O s @@ -881,43 +902,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.584914 3 H s 17 -0.463920 2 H s 19 -0.463920 3 H s 5 -0.422852 1 O pz 13 -0.356190 1 O dyy 15 -0.284377 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 9.986499D-01 Symmetry=b2 - MO Center= 1.0D-16, 5.9D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-16, 1.7D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035938 1 O py 4 0.962847 1 O py - + 8 1.035938 1 O py 4 -0.962847 1 O py + Vector 12 Occ=0.000000D+00 E= 1.186006D+00 Symmetry=b1 - MO Center= -4.1D-16, 2.5D-31, 7.3D-02, r^2= 1.5D+00 + MO Center= 2.3D-16, 1.2D-31, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.597123 1 O px 3 1.012076 1 O px - 17 -0.937163 2 H s 19 0.937163 3 H s - + 7 1.597123 1 O px 3 -1.012076 1 O px + 17 0.937163 2 H s 19 -0.937163 3 H s + Vector 13 Occ=0.000000D+00 E= 1.281684D+00 Symmetry=a1 - MO Center= -5.0D-16, -1.0D-15, -3.8D-01, r^2= 1.4D+00 + MO Center= 2.5D-16, 2.0D-16, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -3.629011 1 O s 2 1.461072 1 O s - 9 1.112861 1 O pz 17 0.792759 2 H s - 19 0.792759 3 H s 10 0.657386 1 O dxx - 5 -0.434626 1 O pz 15 0.397774 1 O dzz - 18 0.328266 3 H s 16 0.328266 2 H s - + 6 3.629011 1 O s 2 -1.461072 1 O s + 9 -1.112861 1 O pz 17 -0.792759 2 H s + 19 -0.792759 3 H s 10 -0.657386 1 O dxx + 5 0.434626 1 O pz 15 -0.397774 1 O dzz + 16 -0.328266 2 H s 18 -0.328266 3 H s + Vector 14 Occ=0.000000D+00 E= 1.842506D+00 Symmetry=a1 - MO Center= 1.7D-16, -4.7D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= 1.3D-17, 1.0D-17, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010490 1 O dzz 10 -0.574682 1 O dxx 13 -0.369341 1 O dyy 6 -0.249508 1 O s - + Vector 15 Occ=0.000000D+00 E= 1.855022D+00 Symmetry=a2 - MO Center= -4.2D-16, -1.2D-16, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.3D-16, -3.1D-17, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- @@ -928,25 +949,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2.198145476812 0.000000000000 0.000000000000 0.000000000000 6.388488292742 0.000000000000 0.000000000000 0.000000000000 4.190342815930 - + 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 -0.858026 -0.431665 -0.431665 0.005305 - + 2 2 0 0 -3.096665 -3.627236 -3.627236 4.157808 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 -5.385786 -2.692893 -2.692893 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.476340 -3.220545 -3.220545 1.964750 - + Parallel integral file used 4 records with 0 large values @@ -957,53 +978,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22188246 2 H 1.0000 -1.43745098 0.00000000 -0.88584123 3 H 1.0000 1.43745098 0.00000000 -0.88584123 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.1644799570 + Effective nuclear repulsion energy (a.u.) 9.1644799569 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0033772372 - + 0.0000000000 0.0000000000 0.0033772373 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1021,14 +1042,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.500 Slater Exchange Functional 0.500 local Perdew 1991 LDA Correlation Functional 0.500 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1041,7 +1062,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1056,7 +1077,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1070,30 +1091,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% Integral file = ./h2o_core.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 2024753 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 14230 + No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 @@ -1101,7 +1122,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 10797748 + Max. records in memory = 5 Max. recs in file = 75892 Memory utilization after 1st SCF pass: @@ -1110,139 +1131,150 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.9245633011 -8.51D+01 1.79D-04 2.04D-05 2.6 - d= 0,ls=0.0,diis 2 -75.9245650978 -1.80D-06 7.73D-05 8.24D-06 2.6 - d= 0,ls=0.0,diis 3 -75.9245657285 -6.31D-07 2.38D-05 6.69D-07 2.6 - d= 0,ls=0.0,diis 4 -75.9245657936 -6.51D-08 3.28D-06 1.05D-08 2.6 + d= 0,ls=0.0,diis 1 -75.9245633011 -8.51D+01 1.79D-04 2.04D-05 0.3 + d= 0,ls=0.0,diis 2 -75.9245650978 -1.80D-06 7.73D-05 8.24D-06 0.3 + d= 0,ls=0.0,diis 3 -75.9245657285 -6.31D-07 2.38D-05 6.69D-07 0.3 + d= 0,ls=0.0,diis 4 -75.9245657936 -6.51D-08 3.28D-06 1.05D-08 0.3 - Total DFT energy = -75.924565793559 - One electron energy = -123.012009596494 - Coulomb energy = 46.777777054678 - Exchange-Corr. energy = -8.854813208732 - Nuclear repulsion energy = 9.164479956989 + Total DFT energy = -75.924565793558 + One electron energy = -123.012009596306 + Coulomb energy = 46.777777054587 + Exchange-Corr. energy = -8.854813208721 + Nuclear repulsion energy = 9.164479956882 Numeric. integr. density = 10.000001327685 - Total iterative time = 0.2s - + Total iterative time = 0.1s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.957733D+01 Symmetry=a1 - MO Center= -1.4D-18, -3.4D-20, 1.2D-01, r^2= 1.5D-02 + MO Center= 7.5D-19, 1.3D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.992689 1 O s - + 1 0.992689 1 O s + Vector 2 Occ=2.000000D+00 E=-1.119151D+00 Symmetry=a1 - MO Center= 6.6D-17, 2.6D-17, -7.7D-02, r^2= 5.1D-01 + MO Center= -4.5D-17, -7.0D-18, -7.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.467849 1 O s 6 -0.440104 1 O s - 1 0.209990 1 O s - + 2 0.467849 1 O s 6 0.440104 1 O s + 1 -0.209990 1 O s + Vector 3 Occ=2.000000D+00 E=-5.859800D-01 Symmetry=b1 - MO Center= 7.6D-17, 3.6D-18, -1.0D-01, r^2= 7.8D-01 + MO Center= -5.6D-17, 1.9D-19, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.514736 1 O px 7 -0.288239 1 O px - 18 -0.231461 3 H s 16 0.231461 2 H s - + 3 0.514736 1 O px 7 0.288239 1 O px + 16 -0.231461 2 H s 18 0.231461 3 H s + Vector 4 Occ=2.000000D+00 E=-4.399230D-01 Symmetry=a1 - MO Center= -4.5D-17, 5.7D-32, 1.9D-01, r^2= 6.9D-01 + MO Center= -5.2D-18, 3.7D-17, 1.9D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.554548 1 O pz 9 -0.391820 1 O pz - 6 -0.368694 1 O s 2 -0.170030 1 O s - + 5 0.554548 1 O pz 9 0.391820 1 O pz + 6 0.368694 1 O s 2 0.170030 1 O s + Vector 5 Occ=2.000000D+00 E=-3.634813D-01 Symmetry=b2 - MO Center= -1.6D-17, 3.5D-18, 9.7D-02, r^2= 6.0D-01 + MO Center= 9.9D-17, 9.5D-19, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.639451 1 O py 8 -0.511580 1 O py - + 4 0.639451 1 O py 8 0.511580 1 O py + Vector 6 Occ=0.000000D+00 E= 1.285506D-01 Symmetry=a1 - MO Center= 0.0D+00, 2.1D-19, -6.3D-01, r^2= 2.5D+00 + MO Center= 4.2D-15, -7.2D-17, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318349 1 O s 17 -1.000820 2 H s 19 -1.000820 3 H s 9 -0.482358 1 O pz 5 -0.250952 1 O pz - + Vector 7 Occ=0.000000D+00 E= 2.176651D-01 Symmetry=b1 - MO Center= -8.9D-16, 8.3D-19, -5.9D-01, r^2= 2.6D+00 + MO Center= -4.1D-15, 1.1D-32, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.331722 2 H s 19 1.331722 3 H s - 7 -0.791491 1 O px 3 -0.378672 1 O px - + 17 1.331722 2 H s 19 -1.331722 3 H s + 7 0.791491 1 O px 3 0.378672 1 O px + Vector 8 Occ=0.000000D+00 E= 8.833335D-01 Symmetry=b1 - MO Center= 0.0D+00, 2.9D-34, -9.1D-02, r^2= 1.5D+00 + MO Center= -1.4D-16, -1.5D-33, -9.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.839685 2 H s 18 0.839685 3 H s - 7 -0.556961 1 O px 17 0.549985 2 H s - 19 -0.549985 3 H s 12 -0.350209 1 O dxz - + 16 0.839685 2 H s 18 -0.839685 3 H s + 7 0.556961 1 O px 17 -0.549985 2 H s + 19 0.549985 3 H s 12 0.350209 1 O dxz + Vector 9 Occ=0.000000D+00 E= 9.884510D-01 Symmetry=a1 - MO Center= 2.8D-16, -1.4D-15, 3.9D-01, r^2= 1.0D+00 + MO Center= 3.5D-17, 5.4D-15, 3.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.893817 1 O pz 6 0.814520 1 O s - 9 0.737599 1 O pz 2 -0.388808 1 O s - 18 -0.337059 3 H s 16 -0.337059 2 H s - 10 -0.247290 1 O dxx 17 0.202234 2 H s - 19 0.202234 3 H s 15 -0.176898 1 O dzz - + 5 0.893817 1 O pz 6 -0.814520 1 O s + 9 -0.737599 1 O pz 2 0.388808 1 O s + 16 0.337059 2 H s 18 0.337059 3 H s + 10 0.247290 1 O dxx 17 -0.202234 2 H s + 19 -0.202234 3 H s 15 0.176898 1 O dzz + Vector 10 Occ=0.000000D+00 E= 9.924622D-01 Symmetry=a1 - MO Center= 5.8D-16, 2.2D-18, -2.6D-01, r^2= 1.5D+00 + MO Center= 3.4D-16, 9.5D-19, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.210734 1 O s 18 0.786546 3 H s - 16 0.786546 2 H s 2 -0.760748 1 O s - 19 -0.593228 3 H s 17 -0.593228 2 H s + 6 1.210734 1 O s 16 0.786546 2 H s + 18 0.786546 3 H s 2 -0.760748 1 O s + 17 -0.593228 2 H s 19 -0.593228 3 H s 9 0.487661 1 O pz 13 -0.350015 1 O dyy 15 -0.233229 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 9.985848D-01 Symmetry=b2 - MO Center= 5.7D-17, 1.1D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 9.9D-17, -6.1D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035932 1 O py 4 0.962854 1 O py - + 8 1.035932 1 O py 4 -0.962854 1 O py + Vector 12 Occ=0.000000D+00 E= 1.186439D+00 Symmetry=b1 - MO Center= 2.2D-15, -2.9D-17, 7.0D-02, r^2= 1.5D+00 + MO Center= -2.0D-16, 2.5D-32, 7.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.596165 1 O px 3 -1.012688 1 O px - 19 -0.942278 3 H s 17 0.942278 2 H s - + 17 0.942278 2 H s 19 -0.942278 3 H s + Vector 13 Occ=0.000000D+00 E= 1.282495D+00 Symmetry=a1 - MO Center= -9.9D-16, 2.5D-16, -3.8D-01, r^2= 1.4D+00 + MO Center= 4.2D-16, 8.4D-16, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.636078 1 O s 2 -1.461770 1 O s 9 -1.114941 1 O pz 17 -0.794840 2 H s 19 -0.794840 3 H s 10 -0.657724 1 O dxx 5 0.432783 1 O pz 15 -0.398084 1 O dzz - 18 -0.330078 3 H s 16 -0.330078 2 H s - + 16 -0.330078 2 H s 18 -0.330078 3 H s + Vector 14 Occ=0.000000D+00 E= 1.841573D+00 Symmetry=a1 - MO Center= 6.9D-18, -8.3D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= -4.4D-17, -8.0D-18, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010132 1 O dzz 10 -0.576801 1 O dxx 13 -0.366842 1 O dyy 6 -0.250496 1 O s - + Vector 15 Occ=0.000000D+00 E= 1.854665D+00 Symmetry=a2 - MO Center= -4.4D-16, 4.5D-17, 1.2D-01, r^2= 6.1D-01 + MO Center= 6.4D-16, -1.3D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- @@ -1250,37 +1282,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 2.196507029440 0.000000000000 0.000000000000 - 0.000000000000 6.361374748873 0.000000000000 - 0.000000000000 0.000000000000 4.164867719433 - + 2.196507029449 0.000000000000 0.000000000000 + 0.000000000000 6.361374749024 0.000000000000 + 0.000000000000 0.000000000000 4.164867719575 + 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 -0.858473 -0.430925 -0.430925 0.003377 - + 2 2 0 0 -3.104392 -3.618461 -3.618461 4.132531 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 -5.382772 -2.691386 -2.691386 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.472538 -3.217911 -3.217911 1.963284 - + Parallel integral file used 4 records with 0 large values - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -1295,18 +1327,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 0.221882 0.000000 0.000000 0.000067 2 H -1.437451 0.000000 -0.885841 0.000002 0.000000 -0.000033 3 H 1.437451 0.000000 -0.885841 -0.000002 0.000000 -0.000033 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.92456579 -2.6D-05 0.00003 0.00002 0.00352 0.00746 7.8 +@ 1 -75.92456579 -2.6D-05 0.00003 0.00002 0.00352 0.00746 4.3 ok ok @@ -1315,20 +1347,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96032 0.00002 2 Stretch 1 3 0.96032 0.00002 3 Bend 2 1 3 104.76311 -0.00003 - - + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1346,14 +1378,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.500 Slater Exchange Functional 0.500 local Perdew 1991 LDA Correlation Functional 0.500 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1366,7 +1398,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1381,7 +1413,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1395,30 +1427,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Time after variat. SCF: 2.7 - Time prior to 1st pass: 2.7 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% Integral file = ./h2o_core.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 2024743 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 14230 + No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 @@ -1426,7 +1458,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 10797758 + Max. records in memory = 5 Max. recs in file = 75892 Memory utilization after 1st SCF pass: @@ -1435,137 +1467,148 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.9245657997 -8.51D+01 8.62D-06 2.32D-08 2.9 - d= 0,ls=0.0,diis 2 -75.9245658034 -3.72D-09 1.98D-06 2.83D-09 2.9 + d= 0,ls=0.0,diis 1 -75.9245657997 -8.51D+01 8.62D-06 2.32D-08 0.4 + d= 0,ls=0.0,diis 2 -75.9245658034 -3.72D-09 1.98D-06 2.83D-09 0.4 Total DFT energy = -75.924565803387 - One electron energy = -123.012394491483 - Coulomb energy = 46.777979028211 - Exchange-Corr. energy = -8.854834776960 - Nuclear repulsion energy = 9.164684436846 + One electron energy = -123.012394491514 + Coulomb energy = 46.777979028247 + Exchange-Corr. energy = -8.854834776964 + Nuclear repulsion energy = 9.164684436845 Numeric. integr. density = 10.000001332340 - Total iterative time = 0.2s - + Total iterative time = 0.0s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.957730D+01 Symmetry=a1 - MO Center= 3.4D-19, -3.9D-20, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.3D-18, -2.5D-20, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.992689 1 O s - + 1 0.992689 1 O s + Vector 2 Occ=2.000000D+00 E=-1.119141D+00 Symmetry=a1 - MO Center= 6.4D-17, 5.4D-18, -7.7D-02, r^2= 5.1D-01 + MO Center= -4.2D-17, 2.1D-18, -7.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.467850 1 O s 6 -0.440102 1 O s - 1 0.209991 1 O s - + 2 0.467850 1 O s 6 0.440102 1 O s + 1 -0.209991 1 O s + Vector 3 Occ=2.000000D+00 E=-5.860153D-01 Symmetry=b1 - MO Center= -8.3D-17, -4.1D-19, -1.0D-01, r^2= 7.8D-01 + MO Center= -6.9D-18, 3.8D-18, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514729 1 O px 7 0.288221 1 O px - 18 0.231472 3 H s 16 -0.231472 2 H s - + 16 -0.231472 2 H s 18 0.231472 3 H s + Vector 4 Occ=2.000000D+00 E=-4.398859D-01 Symmetry=a1 - MO Center= 3.5D-17, -6.8D-17, 1.9D-01, r^2= 6.9D-01 + MO Center= 3.5D-17, -7.6D-17, 1.9D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.554570 1 O pz 9 -0.391857 1 O pz - 6 -0.368658 1 O s 2 -0.170005 1 O s - + 5 0.554570 1 O pz 9 0.391857 1 O pz + 6 0.368658 1 O s 2 0.170005 1 O s + Vector 5 Occ=2.000000D+00 E=-3.634693D-01 Symmetry=b2 - MO Center= -1.1D-16, 5.2D-18, 9.7D-02, r^2= 6.0D-01 + MO Center= -9.8D-17, 9.7D-18, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.639445 1 O py 8 -0.511586 1 O py - + 4 0.639445 1 O py 8 0.511586 1 O py + Vector 6 Occ=0.000000D+00 E= 1.285617D-01 Symmetry=a1 - MO Center= -1.9D-14, 3.7D-17, -6.3D-01, r^2= 2.5D+00 + MO Center= 3.8D-15, -6.4D-18, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.318456 1 O s 17 1.000864 2 H s - 19 1.000864 3 H s 9 0.482293 1 O pz - 5 0.250913 1 O pz - + 6 1.318456 1 O s 17 -1.000864 2 H s + 19 -1.000864 3 H s 9 -0.482293 1 O pz + 5 -0.250913 1 O pz + Vector 7 Occ=0.000000D+00 E= 2.176790D-01 Symmetry=b1 - MO Center= 1.7D-14, -1.9D-19, -5.9D-01, r^2= 2.6D+00 + MO Center= -3.6D-15, -2.5D-32, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.331749 3 H s 17 -1.331749 2 H s - 7 -0.791548 1 O px 3 -0.378657 1 O px - + 17 1.331749 2 H s 19 -1.331749 3 H s + 7 0.791548 1 O px 3 0.378657 1 O px + Vector 8 Occ=0.000000D+00 E= 8.834166D-01 Symmetry=b1 - MO Center= -5.0D-16, 1.9D-17, -9.1D-02, r^2= 1.5D+00 + MO Center= -9.7D-17, -3.1D-33, -9.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.839707 2 H s 18 0.839707 3 H s - 7 -0.557110 1 O px 19 -0.549809 3 H s - 17 0.549809 2 H s 12 -0.350260 1 O dxz - + 7 -0.557110 1 O px 17 0.549809 2 H s + 19 -0.549809 3 H s 12 -0.350260 1 O dxz + Vector 9 Occ=0.000000D+00 E= 9.884605D-01 Symmetry=a1 - MO Center= -6.4D-17, -8.1D-16, 3.9D-01, r^2= 1.0D+00 + MO Center= -3.7D-16, 2.2D-14, 3.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.893434 1 O pz 6 -0.808532 1 O s 9 -0.735095 1 O pz 2 0.384989 1 O s 16 0.341043 2 H s 18 0.341043 3 H s - 10 0.247142 1 O dxx 19 -0.205171 3 H s - 17 -0.205171 2 H s 15 0.175684 1 O dzz - + 10 0.247142 1 O dxx 17 -0.205171 2 H s + 19 -0.205171 3 H s 15 0.175684 1 O dzz + Vector 10 Occ=0.000000D+00 E= 9.924220D-01 Symmetry=a1 - MO Center= 4.5D-16, -1.3D-16, -2.6D-01, r^2= 1.5D+00 + MO Center= -1.6D-15, -1.1D-15, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.213869 1 O s 18 -0.784904 3 H s - 16 -0.784904 2 H s 2 0.762305 1 O s - 19 0.592024 3 H s 17 0.592024 2 H s - 9 -0.491652 1 O pz 13 0.350337 1 O dyy - 15 0.234072 1 O dzz - + 6 1.213869 1 O s 16 0.784904 2 H s + 18 0.784904 3 H s 2 -0.762305 1 O s + 17 -0.592024 2 H s 19 -0.592024 3 H s + 9 0.491652 1 O pz 13 -0.350337 1 O dyy + 15 -0.234072 1 O dzz + Vector 11 Occ=0.000000D+00 E= 9.985956D-01 Symmetry=b2 - MO Center= 1.1D-16, 1.0D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 7.2D-17, -2.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035929 1 O py 4 -0.962858 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.186466D+00 Symmetry=b1 - MO Center= 9.3D-16, 9.9D-32, 7.0D-02, r^2= 1.5D+00 + MO Center= 1.8D-15, -1.2D-16, 7.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.596279 1 O px 3 -1.012701 1 O px - 19 -0.942307 3 H s 17 0.942307 2 H s - + 17 0.942307 2 H s 19 -0.942307 3 H s + Vector 13 Occ=0.000000D+00 E= 1.282442D+00 Symmetry=a1 - MO Center= 6.2D-16, -1.1D-16, -3.8D-01, r^2= 1.4D+00 + MO Center= 1.7D-16, 2.5D-16, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.636469 1 O s 2 -1.462002 1 O s - 9 -1.114669 1 O pz 19 -0.795050 3 H s - 17 -0.795050 2 H s 10 -0.657714 1 O dxx + 9 -1.114669 1 O pz 17 -0.795050 2 H s + 19 -0.795050 3 H s 10 -0.657714 1 O dxx 5 0.432781 1 O pz 15 -0.398075 1 O dzz - 18 -0.329781 3 H s 16 -0.329781 2 H s - + 16 -0.329781 2 H s 18 -0.329781 3 H s + Vector 14 Occ=0.000000D+00 E= 1.841624D+00 Symmetry=a1 - MO Center= 6.8D-17, -2.2D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= 4.1D-17, 5.8D-17, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010175 1 O dzz 10 -0.576535 1 O dxx 13 -0.367143 1 O dyy 6 -0.250539 1 O s - + Vector 15 Occ=0.000000D+00 E= 1.854652D+00 Symmetry=a2 - MO Center= -1.9D-16, 5.8D-17, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.9D-16, 8.1D-18, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.732051 1 O dxy - + 11 1.732051 1 O dxy + center of mass -------------- @@ -1573,28 +1616,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 2.195560118093 0.000000000000 0.000000000000 - 0.000000000000 6.361141320507 0.000000000000 + 2.195560118095 0.000000000000 0.000000000000 + 0.000000000000 6.361141320508 0.000000000000 0.000000000000 0.000000000000 4.165581202414 - + 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 -0.858349 -0.430306 -0.430306 0.002263 - + 2 2 0 0 -3.103892 -3.618565 -3.618565 4.133239 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 -5.382758 -2.691379 -2.691379 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.472691 -3.217564 -3.217564 1.962437 - + Parallel integral file used 4 records with 0 large values @@ -1605,25 +1648,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22172327 2 H 1.0000 -1.43757410 0.00000000 -0.88576163 3 H 1.0000 1.43757410 0.00000000 -0.88576163 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1646844368 @@ -1632,35 +1675,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0022628612 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + The DFT is already converged Total DFT energy = -75.924565803387 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -1675,18 +1718,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 0.221723 0.000000 0.000000 0.000001 2 H -1.437574 0.000000 -0.885762 0.000000 0.000000 0.000000 3 H 1.437574 0.000000 -0.885762 0.000000 0.000000 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.92456580 -9.8D-09 0.00000 0.00000 0.00009 0.00016 9.3 +@ 2 -75.92456580 -9.8D-09 0.00000 0.00000 0.00009 0.00016 5.4 ok ok ok ok @@ -1695,13 +1738,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96030 0.00000 2 Stretch 1 3 0.96030 0.00000 3 Bend 2 1 3 104.77980 0.00000 - + ---------------------- Optimization converged @@ -1710,7 +1753,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.92456580 -9.8D-09 0.00000 0.00000 0.00009 0.00016 9.3 +@ 2 -75.92456580 -9.8D-09 0.00000 0.00000 0.00009 0.00016 5.4 ok ok ok ok @@ -1719,32 +1762,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96030 0.00000 2 Stretch 1 3 0.96030 0.00000 3 Bend 2 1 3 104.77980 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22172327 2 H 1.0000 -1.43757410 0.00000000 -0.88576163 3 H 1.0000 1.43757410 0.00000000 -0.88576163 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1646844368 @@ -1753,36 +1796,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0022628612 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + 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 0.96030 0.00333 2 Stretch 1 3 0.96030 0.00333 3 Bend 2 1 3 104.77980 0.26856 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1809,20 +1852,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 1.2s wall: 8.0s - - + Task times cpu: 0.5s wall: 4.2s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1840,14 +1883,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.500 Slater Exchange Functional 0.500 local Perdew 1991 LDA Correlation Functional 0.500 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1860,7 +1903,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1875,7 +1918,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1889,30 +1932,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Time after variat. SCF: 3.0 - Time prior to 1st pass: 3.0 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% Integral file = ./h2o_core.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 2024761 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 14230 + No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 @@ -1920,7 +1963,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 10797758 + Max. records in memory = 5 Max. recs in file = 75892 Memory utilization after 1st SCF pass: @@ -1929,83 +1972,94 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.9245658034 -8.51D+01 1.89D-06 1.48D-09 3.1 - d= 0,ls=0.0,diis 2 -75.9245658034 -4.77D-12 8.49D-07 1.60D-09 3.2 + d= 0,ls=0.0,diis 1 -75.9245658034 -8.51D+01 1.89D-06 1.48D-09 0.5 + d= 0,ls=0.0,diis 2 -75.9245658034 -4.77D-12 8.49D-07 1.60D-09 0.5 Total DFT energy = -75.924565803411 - One electron energy = -123.012388462234 - Coulomb energy = 46.777971727328 - Exchange-Corr. energy = -8.854833505350 - Nuclear repulsion energy = 9.164684436846 + One electron energy = -123.012388462245 + Coulomb energy = 46.777971727341 + Exchange-Corr. energy = -8.854833505351 + Nuclear repulsion energy = 9.164684436845 Numeric. integr. density = 10.000001331179 - Total iterative time = 0.1s - + Total iterative time = 0.0s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.957732D+01 Symmetry=a1 - MO Center= -1.9D-15, 3.4D-20, 1.2D-01, r^2= 1.5D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992689 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.119146D+00 Symmetry=a1 - MO Center= -1.0D-12, 1.8D-17, -7.7D-02, r^2= 5.1D-01 + MO Center= -9.9D-13, 1.6D-17, -7.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.467852 1 O s 6 -0.440102 1 O s - 1 0.209992 1 O s - + 2 0.467852 1 O s 6 0.440102 1 O s + 1 -0.209992 1 O s + Vector 3 Occ=2.000000D+00 E=-5.860196D-01 Symmetry=b1 - MO Center= 1.3D-12, 1.9D-17, -1.0D-01, r^2= 7.8D-01 + MO Center= 9.2D-13, 1.4D-29, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514731 1 O px 7 0.288220 1 O px - 18 0.231472 3 H s 16 -0.231472 2 H s - + 16 -0.231472 2 H s 18 0.231472 3 H s + Vector 4 Occ=2.000000D+00 E=-4.398917D-01 Symmetry=a1 - MO Center= -2.7D-14, 1.1D-17, 1.9D-01, r^2= 6.9D-01 + MO Center= 1.4D-13, 3.6D-17, 1.9D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.554574 1 O pz 9 -0.391857 1 O pz - 6 -0.368653 1 O s 2 -0.170004 1 O s - + 5 0.554574 1 O pz 9 0.391857 1 O pz + 6 0.368653 1 O s 2 0.170004 1 O s + Vector 5 Occ=2.000000D+00 E=-3.634749D-01 Symmetry=b2 - MO Center= -6.4D-15, -4.2D-17, 9.7D-02, r^2= 6.0D-01 + MO Center= -3.1D-15, 1.3D-16, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639447 1 O py 8 0.511584 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.285606D-01 Symmetry=a1 - MO Center= -2.4D-13, 8.0D-18, -6.3D-01, r^2= 2.5D+00 + MO Center= 1.6D-12, -2.4D-18, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318454 1 O s 17 -1.000862 2 H s 19 -1.000862 3 H s 9 -0.482289 1 O pz 5 -0.250912 1 O pz - + Vector 7 Occ=0.000000D+00 E= 2.176777D-01 Symmetry=b1 - MO Center= 4.6D-14, -1.7D-19, -5.9D-01, r^2= 2.6D+00 + MO Center= -2.1D-12, -5.9D-31, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.331747 3 H s 17 -1.331747 2 H s - 7 -0.791544 1 O px 3 -0.378658 1 O px - + 17 1.331747 2 H s 19 -1.331747 3 H s + 7 0.791544 1 O px 3 0.378658 1 O px + Vector 8 Occ=0.000000D+00 E= 8.834151D-01 Symmetry=b1 - MO Center= -9.6D-13, 2.6D-17, -9.1D-02, r^2= 1.5D+00 + MO Center= -4.5D-13, -6.7D-17, -9.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.839706 2 H s 18 0.839706 3 H s - 7 -0.557106 1 O px 17 0.549812 2 H s - 19 -0.549812 3 H s 12 -0.350262 1 O dxz - + 16 0.839706 2 H s 18 -0.839706 3 H s + 7 0.557106 1 O px 17 -0.549812 2 H s + 19 0.549812 3 H s 12 0.350262 1 O dxz + Vector 9 Occ=0.000000D+00 E= 9.884556D-01 Symmetry=a1 - MO Center= -9.1D-14, 2.6D-17, 3.9D-01, r^2= 1.0D+00 + MO Center= -1.3D-13, 4.8D-17, 3.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.893441 1 O pz 6 -0.808634 1 O s @@ -2013,53 +2067,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.340967 2 H s 18 0.340967 3 H s 10 0.247144 1 O dxx 17 -0.205119 2 H s 19 -0.205119 3 H s 15 0.175705 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 9.924204D-01 Symmetry=a1 - MO Center= 5.3D-13, 9.5D-17, -2.6D-01, r^2= 1.5D+00 + MO Center= 5.2D-13, -6.8D-16, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.213796 1 O s 18 0.784936 3 H s - 16 0.784936 2 H s 2 -0.762270 1 O s - 19 -0.592045 3 H s 17 -0.592045 2 H s + 6 1.213796 1 O s 16 0.784936 2 H s + 18 0.784936 3 H s 2 -0.762270 1 O s + 17 -0.592045 2 H s 19 -0.592045 3 H s 9 0.491580 1 O pz 13 -0.350329 1 O dyy 15 -0.234055 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 9.985909D-01 Symmetry=b2 - MO Center= 3.9D-16, -1.3D-16, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.9D-16, 7.0D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035930 1 O py 4 0.962857 1 O py - + 8 1.035930 1 O py 4 -0.962857 1 O py + Vector 12 Occ=0.000000D+00 E= 1.186461D+00 Symmetry=b1 - MO Center= 2.2D-13, 2.8D-29, 7.0D-02, r^2= 1.5D+00 + MO Center= -5.0D-13, -1.6D-16, 7.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.596282 1 O px 3 -1.012699 1 O px - 19 -0.942309 3 H s 17 0.942309 2 H s - + 17 0.942309 2 H s 19 -0.942309 3 H s + Vector 13 Occ=0.000000D+00 E= 1.282440D+00 Symmetry=a1 - MO Center= 1.1D-13, 8.2D-17, -3.8D-01, r^2= 1.4D+00 + MO Center= 8.2D-13, -1.8D-16, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.636468 1 O s 2 -1.462002 1 O s - 9 -1.114667 1 O pz 19 -0.795049 3 H s - 17 -0.795049 2 H s 10 -0.657715 1 O dxx + 9 -1.114667 1 O pz 17 -0.795049 2 H s + 19 -0.795049 3 H s 10 -0.657715 1 O dxx 5 0.432778 1 O pz 15 -0.398074 1 O dzz 16 -0.329782 2 H s 18 -0.329782 3 H s - + Vector 14 Occ=0.000000D+00 E= 1.841620D+00 Symmetry=a1 - MO Center= 7.1D-16, -5.5D-18, 1.7D-01, r^2= 6.2D-01 + MO Center= -1.7D-15, -1.9D-17, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010175 1 O dzz 10 -0.576535 1 O dxx 13 -0.367144 1 O dyy 6 -0.250538 1 O s - + Vector 15 Occ=0.000000D+00 E= 1.854647D+00 Symmetry=a2 - MO Center= 4.5D-16, -1.7D-17, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.8D-15, 2.4D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.732051 1 O dxy - + 11 1.732051 1 O dxy + center of mass -------------- @@ -2067,35 +2121,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 2.195560118093 0.000000000000 0.000000000000 - 0.000000000000 6.361141320507 0.000000000000 + 2.195560118095 0.000000000000 0.000000000000 + 0.000000000000 6.361141320508 0.000000000000 0.000000000000 0.000000000000 4.165581202414 - + 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 -0.858363 -0.430313 -0.430313 0.002263 - + 2 2 0 0 -3.103849 -3.618544 -3.618544 4.133239 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 -5.382736 -2.691368 -2.691368 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.472662 -3.217549 -3.217549 1.962437 - + Parallel integral file used 4 records with 0 large values NWChem TDDFT Module ------------------- - - + + General Information ------------------- No. of orbitals : 38 @@ -2110,14 +2164,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-07 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.50 Slater Exchange Functional 0.50 local Perdew 1991 LDA Correlation Functional 0.50 local - + TDDFT Information ----------------- Calculation type : TDDFT @@ -2133,7 +2187,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 - + Memory Information ------------------ Available GA space size is 262143639 doubles @@ -2142,6 +2196,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 51324 doubles Estimated peak MA usage is 71000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) +-------------------------------------------------------- + 1 1 1 6 a1 0.129 -19.577 536.224 + 2 1 1 7 b1 0.218 -19.577 538.649 + 3 1 1 8 b1 0.883 -19.577 556.765 + 4 1 1 9 a1 0.988 -19.577 559.623 + 5 1 1 10 a1 0.992 -19.577 559.731 + 6 1 1 11 b2 0.999 -19.577 559.899 + 7 1 1 12 b1 1.186 -19.577 565.011 + 8 1 1 13 a1 1.282 -19.577 567.623 + 9 1 1 14 a1 1.842 -19.577 582.839 + 10 1 1 15 a2 1.855 -19.577 583.194 +-------------------------------------------------------- Entering Davidson iterations Restricted singlet excited states @@ -2149,175 +2219,135 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- 1 10 0 0.17E+00 0.10+100 0.2 - 2 30 0 0.38E-01 0.28E-02 0.4 - 3 41 3 0.12E-02 0.44E-07 0.3 - 4 48 10 0.84E-04 0.70E-07 0.3 + 2 30 0 0.38E-01 0.28E-02 0.3 + 3 41 3 0.12E-02 0.59E-07 0.2 + 4 48 10 0.84E-04 0.75E-07 0.2 ---- ------ ------ --------- --------- --------- Convergence criterion met - + Ground state a1 -75.924565803 a.u. - - ------------------------------------------------------- - Root 1 singlet a1 19.478141778 a.u. (530.0274312 eV) - ------------------------------------------------------- + + ------------------------------------------------------------- + Root 1 singlet a1 19.478141778 a.u. 530.0274 eV + ------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z -0.04401 Transition Moments XX 0.00839 XY 0.00000 XZ 0.00000 Transition Moments YY 0.00705 YZ 0.00000 ZZ -0.01023 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.00735 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.00321 YZZ 0.00000 - Transition Moments ZZZ -0.01914 - Dipole Oscillator Strength 0.02515 - + Dipole Oscillator Strength 0.02515 + Occ. 1 a1 --- Virt. 6 a1 -0.98938 X Occ. 1 a1 --- Virt. 9 a1 0.11237 X Occ. 1 a1 --- Virt. 10 a1 0.06111 X Occ. 1 a1 --- Virt. 13 a1 0.06872 X - ------------------------------------------------------- - Root 2 singlet b1 19.531626885 a.u. (531.4828357 eV) - ------------------------------------------------------- - Transition Moments X -0.06328 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.01271 + ------------------------------------------------------------- + Root 2 singlet b1 19.531626908 a.u. 531.4828 eV + ------------------------------------------------------------- + Transition Moments X 0.06328 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.01271 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX -0.02171 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY -0.00483 XYZ 0.00000 XZZ -0.01192 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.05215 - + Dipole Oscillator Strength 0.05215 + Occ. 1 a1 --- Virt. 7 b1 -0.98233 X Occ. 1 a1 --- Virt. 8 b1 -0.09741 X - Occ. 1 a1 --- Virt. 12 b1 -0.15977 X - ------------------------------------------------------- - Root 3 singlet b2 20.162362806 a.u. (548.6460406 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.08946 Z 0.00000 + Occ. 1 a1 --- Virt. 12 b1 0.15977 X + ------------------------------------------------------------- + Root 3 singlet b2 20.162362835 a.u. 548.6460 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.08946 Z 0.00000 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.01923 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00254 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00525 YYZ 0.00000 YZZ 0.00634 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.10758 - + Transition Moments YY 0.00000 YZ -0.01923 ZZ 0.00000 + Dipole Oscillator Strength 0.10758 + Occ. 1 a1 --- Virt. 11 b2 -0.99998 X - ------------------------------------------------------- - Root 4 singlet a1 20.163261697 a.u. (548.6705007 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.08360 - Transition Moments XX 0.00314 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00008 YZ 0.00000 ZZ 0.03827 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.00001 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00108 YZZ 0.00000 - Transition Moments ZZZ 0.01530 - Dipole Oscillator Strength 0.09394 - - Occ. 1 a1 --- Virt. 6 a1 -0.11429 X - Occ. 1 a1 --- Virt. 9 a1 -0.98547 X - Occ. 1 a1 --- Virt. 10 a1 0.07437 X - Occ. 1 a1 --- Virt. 13 a1 -0.10027 X - ------------------------------------------------------- - Root 5 singlet b1 20.196031162 a.u. (549.5622036 eV) - ------------------------------------------------------- - Transition Moments X -0.02093 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.01077 + ------------------------------------------------------------- + Root 4 singlet a1 20.163261711 a.u. 548.6705 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.08360 + Transition Moments XX -0.00314 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00008 YZ 0.00000 ZZ -0.03827 + Dipole Oscillator Strength 0.09394 + + Occ. 1 a1 --- Virt. 6 a1 0.11429 X + Occ. 1 a1 --- Virt. 9 a1 0.98547 X + Occ. 1 a1 --- Virt. 10 a1 -0.07437 X + Occ. 1 a1 --- Virt. 13 a1 0.10027 X + ------------------------------------------------------------- + Root 5 singlet b1 20.196031250 a.u. 549.5622 eV + ------------------------------------------------------------- + Transition Moments X 0.02093 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.01077 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00363 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY -0.00155 XYZ 0.00000 XZZ -0.00086 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00590 - + Dipole Oscillator Strength 0.00590 + Occ. 1 a1 --- Virt. 7 b1 0.11515 X Occ. 1 a1 --- Virt. 8 b1 -0.98712 X - Occ. 1 a1 --- Virt. 12 b1 -0.10509 X - ------------------------------------------------------- - Root 6 singlet a1 20.301973508 a.u. (552.4450427 eV) - ------------------------------------------------------- + Occ. 1 a1 --- Virt. 12 b1 0.10509 X + ------------------------------------------------------------- + Root 6 singlet a1 20.301973571 a.u. 552.4450 eV + ------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00112 Transition Moments XX 0.00217 XY 0.00000 XZ 0.00000 Transition Moments YY 0.01039 YZ 0.00000 ZZ 0.00531 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00537 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00221 YZZ 0.00000 - Transition Moments ZZZ 0.00777 - Dipole Oscillator Strength 0.00002 - + Dipole Oscillator Strength 0.00002 + Occ. 1 a1 --- Virt. 6 a1 0.06894 X Occ. 1 a1 --- Virt. 9 a1 0.06773 X Occ. 1 a1 --- Virt. 10 a1 0.99454 X - ------------------------------------------------------- - Root 7 singlet b1 20.376324871 a.u. (554.4682471 eV) - ------------------------------------------------------- + ------------------------------------------------------------- + Root 7 singlet b1 20.376324802 a.u. 554.4682 eV + ------------------------------------------------------------- Transition Moments X -0.07966 Y 0.00000 Z 0.00000 Transition Moments XX 0.00000 XY 0.00000 XZ -0.01799 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00347 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY -0.00040 XYZ 0.00000 XZZ -0.00035 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.08621 - - Occ. 1 a1 --- Virt. 7 b1 0.14755 X - Occ. 1 a1 --- Virt. 8 b1 0.12126 X + Dipole Oscillator Strength 0.08621 + + Occ. 1 a1 --- Virt. 7 b1 -0.14755 X + Occ. 1 a1 --- Virt. 8 b1 -0.12126 X Occ. 1 a1 --- Virt. 12 b1 -0.98152 X - ------------------------------------------------------- - Root 8 singlet a1 20.566316336 a.u. (559.6381801 eV) - ------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.02449 - Transition Moments XX -0.00879 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00343 YZ 0.00000 ZZ 0.00564 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.00597 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.00156 YZZ 0.00000 - Transition Moments ZZZ -0.00535 - Dipole Oscillator Strength 0.00822 - - Occ. 1 a1 --- Virt. 6 a1 -0.05727 X - Occ. 1 a1 --- Virt. 9 a1 0.10632 X - Occ. 1 a1 --- Virt. 13 a1 -0.99150 X - ------------------------------------------------------- - Root 9 singlet a1 21.040318488 a.u. (572.5364404 eV) - ------------------------------------------------------- + ------------------------------------------------------------- + Root 8 singlet a1 20.566316339 a.u. 559.6382 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.02449 + Transition Moments XX 0.00879 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00343 YZ 0.00000 ZZ -0.00564 + Dipole Oscillator Strength 0.00822 + + Occ. 1 a1 --- Virt. 6 a1 0.05727 X + Occ. 1 a1 --- Virt. 9 a1 -0.10632 X + Occ. 1 a1 --- Virt. 13 a1 0.99150 X + ------------------------------------------------------------- + Root 9 singlet a1 21.040318488 a.u. 572.5364 eV + ------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z -0.00054 Transition Moments XX -0.00562 XY 0.00000 XZ 0.00000 Transition Moments YY -0.00412 YZ 0.00000 ZZ 0.01040 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.00085 - Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ -0.00059 YZZ 0.00000 - Transition Moments ZZZ 0.00771 - Dipole Oscillator Strength 0.00000 - + Dipole Oscillator Strength 0.00000 + Occ. 1 a1 --- Virt. 14 a1 -0.99972 X - ------------------------------------------------------- - Root 10 singlet a2 21.051974753 a.u. (572.8536237 eV) - ------------------------------------------------------- + ------------------------------------------------------------- + Root 10 singlet a2 21.051974745 a.u. 572.8536 eV + ------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00899 XZ 0.00000 + Transition Moments XX 0.00000 XY -0.00899 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 - Transition Moments XYY 0.00000 XYZ 0.00191 XZZ 0.00000 - Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 - Transition Moments ZZZ 0.00000 - Dipole Oscillator Strength 0.00000 - + Dipole Oscillator Strength 0.00000 + Occ. 1 a1 --- Virt. 15 a2 1.00000 X - + Target root = 1 Target symmetry = none Ground state energy = -75.924565803411 - Excitation energy = 19.478141778339 - Excited state energy = -56.446424025072 - - - Task times cpu: 1.5s wall: 3.1s - + Excitation energy = 19.478141778348 + Excited state energy = -56.446424025063 + + Task times cpu: 0.9s wall: 1.5s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2328,12 +2358,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.02e+04 1.02e+04 3.76e+04 1.60e+04 1.68e+04 240 0 0 -number of processes/call 1.17e+00 1.18e+00 1.49e+00 1.60e+00 0.00e+00 -bytes total: 1.52e+07 2.96e+06 7.88e+06 1.92e+05 0.00e+00 0.00e+00 -bytes remote: 6.22e+06 5.32e+05 4.80e+06 -4.80e+04 0.00e+00 0.00e+00 +calls: 1.02e+04 1.02e+04 3.39e+04 1.60e+04 1.61e+04 240 0 0 +number of processes/call 1.19e+00 1.18e+00 1.51e+00 1.60e+00 0.00e+00 +bytes total: 1.38e+07 2.96e+06 7.50e+06 1.92e+05 0.00e+00 0.00e+00 +bytes remote: 6.00e+06 5.33e+05 4.74e+06 -4.80e+04 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 175920 bytes - + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2342,18 +2372,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 50 + maximum number of blocks 25 49 current total bytes 0 0 maximum total bytes 1552928 22510328 maximum total K-bytes 1553 22511 maximum total M-bytes 2 23 - - + + 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 @@ -2361,13 +2391,13 @@ 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 ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, - P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, @@ -2378,4 +2408,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 2.7s wall: 12.7s + Total times cpu: 1.3s wall: 6.9s