From 49700442b9f8bcb1cd498bf1d655a6661ce4aa22 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Fri, 4 Jan 2013 18:25:55 +0000 Subject: [PATCH] new test cases --- .../cho_BP-6-311G2Pol_102030_cs-analyt.nw | 38 - .../cho_BP-6-311G2Pol_102030_cs-analyt.out | 1121 ----------------- ...1G2Pol_cs-analyt.nw => cho_cs_analytic.nw} | 5 +- ...2Pol_cs-analyt.out => cho_cs_analytic.out} | 583 ++++----- 4 files changed, 295 insertions(+), 1452 deletions(-) delete mode 100644 QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_102030_cs-analyt.nw delete mode 100644 QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_102030_cs-analyt.out rename QA/tests/udft_cs_analytic/{cho_BP-6-311G2Pol_cs-analyt.nw => cho_cs_analytic.nw} (92%) rename QA/tests/udft_cs_analytic/{cho_BP-6-311G2Pol_cs-analyt.out => cho_cs_analytic.out} (79%) diff --git a/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_102030_cs-analyt.nw b/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_102030_cs-analyt.nw deleted file mode 100644 index 619fb20b4f..0000000000 --- a/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_102030_cs-analyt.nw +++ /dev/null @@ -1,38 +0,0 @@ -echo -start cho_bp -title cho_bp - -memory total 800 stack 400 heap 50 global 350 mb - -geometry noautoz units angstrom nocenter -symmetry c1 - C 10.00000000 20.00000000 30.00000000 - O 11.18337200 20.00000000 30.00000000 - H 9.36848179 20.94387462 30.00000000 -end - -basis -"*" library 6-311G** -end - -charge 0 - -property - shielding -end - -set dft:tol_rho 1d-30 -set int:acc_std 1d-32 -set int:cando_txs f -set dft:job_grid_acc 1d-20 - -dft -odft -mult 2 -grid xfine -direct -xc becke88 perdew86 -convergence energy 1e-8 diis 80 ncyds 80 damp 0 -end - -task dft property diff --git a/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_102030_cs-analyt.out b/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_102030_cs-analyt.out deleted file mode 100644 index b86312597b..0000000000 --- a/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_102030_cs-analyt.out +++ /dev/null @@ -1,1121 +0,0 @@ - argument 1 = cho_BP-6-311G2Pol_102030_cs-analyt.nw - - - -============================== echo of input deck ============================== -echo -start cho_bp -title cho_bp - -memory total 800 stack 400 heap 50 global 350 mb - -geometry noautoz units angstrom nocenter -symmetry c1 - C 10.00000000 20.00000000 30.00000000 - O 11.18337200 20.00000000 30.00000000 - H 9.36848179 20.94387462 30.00000000 -end - -basis -"*" library 6-311G** -end - -charge 0 - -property - shielding -end - -set dft:tol_rho 1d-30 -set int:acc_std 1d-32 -set int:cando_txs f -set dft:job_grid_acc 1d-20 - -dft -odft -mult 2 -grid xfine -direct -xc becke88 perdew86 -convergence energy 1e-8 diis 80 ncyds 80 damp 0 -end - -task dft property -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 6.1.1 - -------------------------------------------------------- - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2012 - 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 - -------------- - - This software and its documentation were developed at the - EMSL at Pacific Northwest National Laboratory, a multiprogram - national laboratory, operated for the U.S. Department of Energy - by Battelle under Contract Number DE-AC05-76RL01830. Support - for this work was provided by the Department of Energy Office - of Biological and Environmental Research, Office of Basic - Energy Sciences, and the Office of Advanced Scientific Computing. - - - Job information - --------------- - - hostname = quser02 - program = /home/fwa493/nwchem-devtrunk_11-20-12/bin/LINUX64/nwchem - date = Mon Dec 3 18:19:56 2012 - - compiled = Mon_Dec_03_18:06:16_2012 - source = /home/fwa493/nwchem-devtrunk_11-20-12 - nwchem branch = Development - nwchem revision = 23132 - ga revision = 10137 - input = cho_BP-6-311G2Pol_102030_cs-analyt.nw - prefix = cho_bp. - data base = ./cho_bp.db - status = startup - nproc = 1 - time left = -1s - - - - Memory information - ------------------ - - heap = 6553601 doubles = 50.0 Mbytes - stack = 52428801 doubles = 400.0 Mbytes - global = 45875200 doubles = 350.0 Mbytes (distinct from heap & stack) - total = 104857602 doubles = 800.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - - - NWChem Input Module - ------------------- - - - cho_bp - ------ - - Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = 0.529177249) - - Turning off AUTOSYM since - SYMMETRY directive was detected! - - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 10.00000000 20.00000000 30.00000000 - 2 O 8.0000 11.18337200 20.00000000 30.00000000 - 3 H 1.0000 9.36848179 20.94387462 30.00000000 - - Atomic Mass - ----------- - - C 12.000000 - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 26.3297764084 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 300.1554924938 568.7014609734 850.3766948610 - - - XYZ format geometry - ------------------- - 3 - geometry - C 10.00000000 20.00000000 30.00000000 - O 11.18337200 20.00000000 30.00000000 - H 9.36848179 20.94387462 30.00000000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 O | 1 C | 2.23625 | 1.18337 - 3 H | 1 C | 2.14608 | 1.13566 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 O | 1 C | 3 H | 123.79 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - library name resolved from: environment - library file name is: < - /home/fwa493/nwchem-devtrunk_11-20-12/src/basis/libraries/> - - - - Summary of "ao basis" -> "" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * 6-311G** on all atoms - - - perdew86 is a nonlocal functional; adding perdew81 local functional. - NWChem Property Module - ---------------------- - - - cho_bp - - itol2e modified to match energy - convergence criterion. - - NWChem DFT Module - ----------------- - - - cho_bp - - - Basis "ao basis" -> "ao basis" (cartesian) - ----- - C (Carbon) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 4.56324000E+03 0.001967 - 1 S 6.82024000E+02 0.015231 - 1 S 1.54973000E+02 0.076127 - 1 S 4.44553000E+01 0.260801 - 1 S 1.30290000E+01 0.616462 - 1 S 1.82773000E+00 0.221006 - - 2 S 2.09642000E+01 0.114660 - 2 S 4.80331000E+00 0.919999 - 2 S 1.45933000E+00 -0.003031 - - 3 P 2.09642000E+01 0.040249 - 3 P 4.80331000E+00 0.237594 - 3 P 1.45933000E+00 0.815854 - - 4 S 4.83456000E-01 1.000000 - - 5 P 4.83456000E-01 1.000000 - - 6 S 1.45585000E-01 1.000000 - - 7 P 1.45585000E-01 1.000000 - - 8 D 6.26000000E-01 1.000000 - - O (Oxygen) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 8.58850000E+03 0.001895 - 1 S 1.29723000E+03 0.014386 - 1 S 2.99296000E+02 0.070732 - 1 S 8.73771000E+01 0.240001 - 1 S 2.56789000E+01 0.594797 - 1 S 3.74004000E+00 0.280802 - - 2 S 4.21175000E+01 0.113889 - 2 S 9.62837000E+00 0.920811 - 2 S 2.85332000E+00 -0.003274 - - 3 P 4.21175000E+01 0.036511 - 3 P 9.62837000E+00 0.237153 - 3 P 2.85332000E+00 0.819702 - - 4 S 9.05661000E-01 1.000000 - - 5 P 9.05661000E-01 1.000000 - - 6 S 2.55611000E-01 1.000000 - - 7 P 2.55611000E-01 1.000000 - - 8 D 1.29200000E+00 1.000000 - - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 3.38650000E+01 0.025494 - 1 S 5.09479000E+00 0.190373 - 1 S 1.15879000E+00 0.852161 - - 2 S 3.25840000E-01 1.000000 - - 3 S 1.02741000E-01 1.000000 - - 4 P 7.50000000E-01 1.000000 - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 6-311G** 8 19 4s3p1d - O 6-311G** 8 19 4s3p1d - H 6-311G** 4 6 3s1p - - - -int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 3 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 2 - 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: 44 - number of shells: 20 - 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: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 100 10.0 1454 - O 0.60 100 10.0 1454 - H 0.35 100 10.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - 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): 80 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 80 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-30 - 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 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -112.94448641 - - Non-variational initial energy - ------------------------------ - - Total energy = -113.416825 - 1-e energy = -205.865334 - 2-e energy = 66.118733 - HOMO = -0.119913 - LUMO = -0.003902 - - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - - Grid_pts file = ./cho_bp.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 158 Max. recs in file = 99141034 - - Grid integrated density: 14.999999784261 - Requested integration accuracy: 0.10E-19 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.61 4607638 - Stack Space remaining (MW): 52.43 52428313 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.8042665652 -1.40D+02 1.54D-02 2.36D-01 2.1 - 1.27D-02 2.32D-01 - Grid integrated density: 14.999999768285 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -113.1354427897 6.69D-01 1.32D-02 1.86D+00 4.0 - 1.06D-02 1.78D+00 - Grid integrated density: 14.999999779714 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -113.8797289181 -7.44D-01 2.23D-03 2.75D-02 5.8 - 1.49D-03 2.75D-02 - Grid integrated density: 14.999999767720 - Requested integration accuracy: 0.10E-19 - Resetting Diis - d= 0,ls=0.0,diis 4 -113.8874738635 -7.74D-03 1.41D-03 2.84D-03 7.6 - 6.23D-04 2.33D-03 - Grid integrated density: 14.999999997509 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -113.8885283958 -1.05D-03 6.99D-04 1.31D-04 9.7 - 2.87D-04 1.19D-04 - Grid integrated density: 14.999999997525 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -113.8884285494 9.98D-05 3.32D-04 4.33D-04 11.7 - 1.88D-04 4.11D-04 - Grid integrated density: 14.999999997526 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -113.8885652799 -1.37D-04 9.33D-05 7.89D-05 13.7 - 8.05D-05 7.95D-05 - Grid integrated density: 14.999999997519 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 8 -113.8885969546 -3.17D-05 1.24D-05 7.78D-07 15.7 - 8.11D-06 7.55D-07 - Grid integrated density: 14.999999997519 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 9 -113.8885973263 -3.72D-07 1.21D-06 2.15D-09 17.8 - 5.92D-07 1.19D-09 - Grid integrated density: 14.999999997519 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 10 -113.8885973271 -8.25D-10 1.90D-07 2.86D-10 19.8 - 2.18D-07 3.68D-10 - - - Total DFT energy = -113.888597327141 - One electron energy = -206.827435043542 - Coulomb energy = 80.894757288494 - Exchange-Corr. energy = -14.285695980523 - Nuclear repulsion energy = 26.329776408429 - - Numeric. integr. density = 14.999999997519 - - Total iterative time = 19.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.883243D+01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.552815 2 O s 21 0.464457 2 O s - - Vector 2 Occ=1.000000D+00 E=-1.000122D+01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.564672 1 C s 2 0.457439 1 C s - - Vector 3 Occ=1.000000D+00 E=-1.023879D+00 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.513670 2 O s 29 0.333274 2 O s - 6 0.250024 1 C s 21 -0.176310 2 O s - - Vector 4 Occ=1.000000D+00 E=-5.572991D-01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.402471 1 C s 10 0.271917 1 C s - 29 -0.273103 2 O s 25 -0.248202 2 O s - 40 0.200038 3 H s - - Vector 5 Occ=1.000000D+00 E=-4.473789D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.289327 2 O px 29 0.273217 2 O s - 22 0.209441 2 O px 30 0.209686 2 O px - 25 0.194864 2 O s 7 -0.164677 1 C px - 27 0.163251 2 O py 8 0.158686 1 C py - - Vector 6 Occ=1.000000D+00 E=-3.969891D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.365196 2 O pz 32 0.295264 2 O pz - 24 0.250630 2 O pz 9 0.239733 1 C pz - 13 0.162267 1 C pz 5 0.158312 1 C pz - - Vector 7 Occ=1.000000D+00 E=-3.858288D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.304097 2 O py 31 0.245680 2 O py - 23 0.210131 2 O py 10 -0.191604 1 C s - 7 0.184700 1 C px 26 -0.168818 2 O px - 8 0.166037 1 C py - - Vector 8 Occ=1.000000D+00 E=-1.783032D-01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.526927 1 C s 31 0.339877 2 O py - 27 0.285461 2 O py 40 -0.285543 3 H s - 8 -0.254489 1 C py 12 -0.226354 1 C py - 41 -0.225534 3 H s 23 0.203926 2 O py - 6 0.189543 1 C s 4 -0.166122 1 C py - - Vector 9 Occ=0.000000D+00 E=-9.308688D-02 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.538130 1 C pz 32 -0.422255 2 O pz - 9 0.388907 1 C pz 28 -0.284672 2 O pz - 5 0.242996 1 C pz 24 -0.207608 2 O pz - - Vector 10 Occ=0.000000D+00 E= 4.482307D-02 - MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.835987 3 H s 10 -1.207904 1 C s - 12 -0.669371 1 C py 11 0.289309 1 C px - 8 -0.205360 1 C py 31 0.203204 2 O py - 6 -0.193496 1 C s 4 -0.152600 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.650603D-01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.815169 2 O s 10 1.668670 1 C s - 11 1.633150 1 C px 30 0.652961 2 O px - 41 0.232121 3 H s 25 -0.217786 2 O s - 40 -0.201519 3 H s - - Vector 12 Occ=0.000000D+00 E= 3.117559D-01 - MO Center= 9.5D+00, 2.0D+01, 3.0D+01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.613925 3 H s 11 0.754104 1 C px - 41 -0.616360 3 H s 10 -0.604760 1 C s - 12 -0.552467 1 C py 8 -0.444588 1 C py - 29 -0.273627 2 O s 31 0.221587 2 O py - 4 -0.161441 1 C py - - Vector 13 Occ=0.000000D+00 E= 3.498280D-01 - MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.369254 1 C py 8 -0.617985 1 C py - 40 -0.540237 3 H s 6 0.508684 1 C s - 10 -0.468816 1 C s 7 -0.250547 1 C px - 4 -0.175794 1 C py 31 -0.158038 2 O py - 29 0.155046 2 O s - - Vector 14 Occ=0.000000D+00 E= 3.531787D-01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.214313 1 C pz 9 -0.841656 1 C pz - 5 -0.245307 1 C pz - - Vector 15 Occ=0.000000D+00 E= 5.145155D-01 - MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.215355 1 C s 41 -1.984078 3 H s - 12 1.354438 1 C py 6 -1.328334 1 C s - 11 -0.755068 1 C px 8 -0.404801 1 C py - 7 0.249425 1 C px 19 -0.222762 1 C dzz - 17 -0.214149 1 C dyy 29 -0.202979 2 O s - - Vector 16 Occ=0.000000D+00 E= 5.572129D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.008838 1 C px 30 0.942914 2 O px - 11 -0.759174 1 C px 6 0.742429 1 C s - 41 -0.382066 3 H s 3 0.315712 1 C px - 10 0.271462 1 C s 29 -0.256531 2 O s - 12 0.237795 1 C py 25 -0.228092 2 O s - - Vector 17 Occ=0.000000D+00 E= 6.667054D-01 - MO Center= 1.2D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.539913 2 O px 10 0.736668 1 C s - 29 -0.682564 2 O s 26 -0.628202 2 O px - 11 0.400000 1 C px 14 0.319460 1 C dxx - 6 0.313081 1 C s 22 -0.256286 2 O px - 25 -0.175870 2 O s - - Vector 18 Occ=0.000000D+00 E= 7.540513D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.387536 2 O pz 28 -0.782611 2 O pz - 13 -0.535502 1 C pz 24 -0.257117 2 O pz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.882493D+01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.553028 2 O s 21 0.464527 2 O s - - Vector 2 Occ=1.000000D+00 E=-9.993054D+00 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.564891 1 C s 2 0.457707 1 C s - - Vector 3 Occ=1.000000D+00 E=-1.011664D+00 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.504624 2 O s 29 0.332471 2 O s - 6 0.247985 1 C s 21 -0.174449 2 O s - - Vector 4 Occ=1.000000D+00 E=-5.372636D-01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.389745 1 C s 29 -0.282374 2 O s - 10 0.270496 1 C s 25 -0.251977 2 O s - 40 0.182911 3 H s - - Vector 5 Occ=1.000000D+00 E=-4.300203D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.305877 2 O px 29 0.279425 2 O s - 30 0.231154 2 O px 22 0.223423 2 O px - 25 0.197786 2 O s 7 -0.195552 1 C px - - Vector 6 Occ=1.000000D+00 E=-3.893456D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.366685 2 O pz 32 0.303617 2 O pz - 24 0.252471 2 O pz 9 0.230933 1 C pz - 13 0.158024 1 C pz 5 0.153887 1 C pz - - Vector 7 Occ=1.000000D+00 E=-3.502356D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.330129 2 O py 31 0.291852 2 O py - 23 0.230468 2 O py 10 -0.193794 1 C s - 8 0.151416 1 C py - - Vector 8 Occ=0.000000D+00 E=-1.171438D-01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.617380 1 C s 31 0.335193 2 O py - 40 -0.290492 3 H s 27 0.261902 2 O py - 41 -0.258962 3 H s 12 -0.248505 1 C py - 8 -0.238970 1 C py 23 0.186088 2 O py - 6 0.185009 1 C s 11 -0.170846 1 C px - - Vector 9 Occ=0.000000D+00 E=-7.664280D-02 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.551173 1 C pz 32 -0.421152 2 O pz - 9 0.385247 1 C pz 28 -0.280472 2 O pz - 5 0.244290 1 C pz 24 -0.204173 2 O pz - - Vector 10 Occ=0.000000D+00 E= 6.156379D-02 - MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.858784 3 H s 10 -1.178282 1 C s - 12 -0.650574 1 C py 11 0.263375 1 C px - 31 0.200528 2 O py 6 -0.194172 1 C s - 8 -0.194649 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.739772D-01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.817296 2 O s 10 1.700102 1 C s - 11 1.631058 1 C px 30 0.647071 2 O px - 40 -0.230517 3 H s 41 0.230145 3 H s - 25 -0.217828 2 O s - - Vector 12 Occ=0.000000D+00 E= 3.394000D-01 - MO Center= 9.6D+00, 2.0D+01, 3.0D+01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.711467 3 H s 12 -0.877020 1 C py - 11 0.815677 1 C px 10 -0.586718 1 C s - 41 -0.485414 3 H s 29 -0.321926 2 O s - 8 -0.315006 1 C py 31 0.269378 2 O py - 27 0.159807 2 O py - - Vector 13 Occ=0.000000D+00 E= 3.643079D-01 - MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.205801 1 C pz 9 -0.845879 1 C pz - 5 -0.245430 1 C pz - - Vector 14 Occ=0.000000D+00 E= 3.877820D-01 - MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.288140 1 C py 8 -0.731030 1 C py - 6 0.466596 1 C s 10 -0.370252 1 C s - 41 -0.243021 3 H s 40 -0.223246 3 H s - 4 -0.211922 1 C py 7 -0.204660 1 C px - - Vector 15 Occ=0.000000D+00 E= 5.279428D-01 - MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.197897 1 C s 41 -1.969220 3 H s - 6 -1.398758 1 C s 12 1.267176 1 C py - 11 -0.721765 1 C px 8 -0.366421 1 C py - 19 -0.240955 1 C dzz 17 -0.226472 1 C dyy - 7 0.213207 1 C px 14 -0.206031 1 C dxx - - Vector 16 Occ=0.000000D+00 E= 5.695644D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.044861 1 C px 30 1.035002 2 O px - 11 -0.730977 1 C px 6 0.678170 1 C s - 10 0.494109 1 C s 41 -0.481253 3 H s - 29 -0.360736 2 O s 3 0.315418 1 C px - 12 0.255718 1 C py 25 -0.232196 2 O s - - Vector 17 Occ=0.000000D+00 E= 6.748660D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.499780 2 O px 10 0.754838 1 C s - 29 -0.674935 2 O s 26 -0.642578 2 O px - 11 0.411672 1 C px 14 0.313489 1 C dxx - 6 0.273801 1 C s 22 -0.263809 2 O px - 25 -0.156509 2 O s - - Vector 18 Occ=0.000000D+00 E= 7.584865D-01 - MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.389780 2 O pz 28 -0.784551 2 O pz - 13 -0.549110 1 C pz 24 -0.257334 2 O pz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 0.998 0.989 1.000 0.985 0.997 1.000 0.999 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 1.000 0.979 0.977 1.000 0.997 0.997 0.999 1.000 1.000 0.998 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.970 0.970 0.998 0.999 0.999 1.000 1.000 1.000 0.999 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 40 - overlap 0.999 0.999 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 - - - alpha 41 42 43 44 - beta 41 42 43 44 - overlap 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7518 (Exact = 0.7500) - - - center of mass - -------------- - x = 20.08907383 y = 37.85650088 z = 56.69177966 - - moments of inertia (a.u.) - ------------------ - 3.094935031741 4.287705521905 0.000000000000 - 4.287705521905 40.226747247856 0.000000000000 - 0.000000000000 0.000000000000 43.321682279597 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.000000 -7.000000 15.000000 - - 1 1 0 0 -0.451198 -159.812528 -140.794162 300.155492 - 1 0 1 0 0.372690 -303.026383 -265.302388 568.701461 - 1 0 0 1 0.000000 -453.534237 -396.842458 850.376695 - - 2 2 0 0 -26.653124 -3209.963892 -2845.756125 6029.066893 - 2 1 1 0 -10.436399 -6051.802518 -5334.444328 11375.810447 - 2 1 0 1 -25.579194 -9060.056605 -7981.871633 17016.349043 - 2 0 2 0 19.824813 -11484.923737 -10059.644260 21564.392809 - 2 0 1 1 21.128455 -17179.104957 -15040.464505 32240.697916 - 2 0 0 2 -8.055270 -25716.026328 -22501.397153 48209.368211 - - switch_skip_cphf= F - switch_nmrcs_analysis= F - - ----------------------------------------- - Chemical Shielding Tensors (GIAO, in ppm) - ----------------------------------------- - -(j,k)( 1)=( 0.00000000, 0.00000000) -(j,k)( 2)=( 0.00000000, 0.00000000) -(j,k)( 3)=( 0.00000000, 0.00000000) -(j,k)( 4)=( 0.00000000, 0.00000000) -(j,k)( 5)=( 0.00000000, 0.00000000) -(j,k)( 6)=( 0.00000000, 0.00000000) -(j,k)( 7)=( 0.00000000, 0.00000000) -(j,k)( 8)=( 0.00000000, 0.00000000) -(j,k)( 9)=( 0.00000000, 0.00000000) -(j,k)( 10)=( 0.00000000, 0.00000000) -(j,k)( 11)=( 0.00000000, 0.00000000) -(j,k)( 12)=( 0.00000000, 0.00000000) - -int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - int_init: cando_txs set to always be F - nat_slc= 3 -In hnd_giaox_zora:: atomnr( 1)= 1 -In hnd_giaox_zora:: atomnr( 2)= 2 -In hnd_giaox_zora:: atomnr( 3)= 3 - - Read ZORA NMR data from ./cho_bp.zora_nmrcs - - dft_zoraNMR_read: failed to open./cho_bp.zora_nmrcs - Grid integrated density: 14.999999997519 - Requested integration accuracy: 0.10E-19 - COMPUTE cphf shield data ... - NWChem CPHF Module - ------------------ - - - -int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - int_init: cando_txs set to always be F - scftype = UHF - nalpha = 8 - nbeta = 7 - variables = 547 - # of vectors = 3 - tolerance = 0.10D-03 - level shift = 0.00D+00 - max iterations = 50 - max subspace = 30 - - Grid integrated density: 14.999999997519 - Requested integration accuracy: 0.10E-19 - SCF residual: 3.676745139255798E-006 - - -Iterative solution of linear equations - No. of variables 547 - No. of equations 3 - Maximum subspace 30 - Iterations 50 - Convergence 1.0D-04 - Start time 33.0 - - - iter nsub residual time - ---- ------ -------- --------- - 1 3 2.23D-05 38.9 - - Wrote ZORA CPHF data to ./cho_bp.zora_shieldcphf - - -int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - int_init: cando_txs set to always be F - Calc. par tensor-> nonrel -Fukui(ix1,iy1,iatom)( 1, 1, 1)= 0.00000059 -Fukui(ix1,iy1,iatom)( 2, 1, 1)= 0.00000037 -Fukui(ix1,iy1,iatom)( 3, 1, 1)= -0.00000044 -Fukui(ix1,iy1,iatom)( 1, 2, 1)= 0.00000040 -Fukui(ix1,iy1,iatom)( 2, 2, 1)= 0.00000136 -Fukui(ix1,iy1,iatom)( 3, 2, 1)= -0.00000104 -Fukui(ix1,iy1,iatom)( 1, 3, 1)= -79.57984171 -Fukui(ix1,iy1,iatom)( 2, 3, 1)= -102.88899742 -Fukui(ix1,iy1,iatom)( 3, 3, 1)= 93.46254636 -Fukui(ix1,iy1,iatom)( 1, 1, 2)= -0.00000003 -Fukui(ix1,iy1,iatom)( 2, 1, 2)= -0.00000010 -Fukui(ix1,iy1,iatom)( 3, 1, 2)= 0.00000008 -Fukui(ix1,iy1,iatom)( 1, 2, 2)= -0.00000006 -Fukui(ix1,iy1,iatom)( 2, 2, 2)= -0.00000064 -Fukui(ix1,iy1,iatom)( 3, 2, 2)= 0.00000045 -Fukui(ix1,iy1,iatom)( 1, 3, 2)= 56.73401587 -Fukui(ix1,iy1,iatom)( 2, 3, 2)= 55.13492277 -Fukui(ix1,iy1,iatom)( 3, 3, 2)= -58.26965566 -Fukui(ix1,iy1,iatom)( 1, 1, 3)= -0.00000005 -Fukui(ix1,iy1,iatom)( 2, 1, 3)= 0.00000005 -Fukui(ix1,iy1,iatom)( 3, 1, 3)= -0.00000001 -Fukui(ix1,iy1,iatom)( 1, 2, 3)= -0.00000003 -Fukui(ix1,iy1,iatom)( 2, 2, 3)= 0.00000012 -Fukui(ix1,iy1,iatom)( 3, 2, 3)= -0.00000007 -Fukui(ix1,iy1,iatom)( 1, 3, 3)= 10.28844620 -Fukui(ix1,iy1,iatom)( 2, 3, 3)= 82.72979684 -Fukui(ix1,iy1,iatom)( 3, 3, 3)= -58.53053272 -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,1)=( 269.312212 0.000001 12.684754 -472.174912 -459.490157 -190.177945 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,1)=( -3.700532 0.000000 5.066637 138.618098 143.684736 139.984204 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,1)=( 0.000000 -79.579842 526.908004 -447.327767 0.000395 0.000395 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,1)=( -3.700532 0.000000 5.045161 73.177437 78.222598 74.522066 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,1)=( 253.951282 0.000001 19.026217 -393.796697 -374.770478 -120.819196 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,1)=( 0.000000 -102.888997 479.648079 -376.756672 0.002410 0.002410 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,1)=( 0.000000 0.000000 0.000001 0.000000 0.000001 0.000001 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,1)=( 0.000000 -0.000001 0.000002 -0.000002 -0.000001 -0.000001 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,1)=( 248.047007 93.462546 -440.253310 125.466135 -221.324628 26.722378 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,2)=( 412.545196 0.000000 -38.206046 -1114.086294 -1152.292341 -739.747145 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,2)=( -0.028513 0.000000 -18.505733 152.757562 134.251829 134.223316 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,2)=( 0.000000 56.734016 177.460441 -234.193782 0.000675 0.000675 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,2)=( -0.028513 0.000000 -22.942498 -10.424123 -33.366621 -33.395134 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,2)=( 385.138334 -0.000001 30.439574 -805.787413 -775.347840 -390.209506 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,2)=( 0.000000 55.134923 -256.911269 201.771777 -0.004569 -0.004569 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,2)=( 0.000000 0.000000 -0.000001 0.000005 0.000004 0.000004 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,2)=( 0.000000 0.000000 -0.000001 -0.000001 -0.000002 -0.000002 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,2)=( 387.719378 -58.269656 193.180634 -512.847540 -377.936561 9.782817 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,3)=( 28.393747 0.000000 -0.000229 -21.109663 -21.109892 7.283855 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,3)=( -7.593122 0.000000 -0.084968 13.930856 13.845888 6.252767 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,3)=( 0.000000 10.288446 -28.586381 18.297956 0.000022 0.000022 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,3)=( -7.593122 0.000000 -0.812656 12.109990 11.297334 3.704212 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,3)=( 31.584167 0.000000 0.668966 -13.527092 -12.858126 18.726042 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,3)=( 0.000000 82.729797 169.089707 -251.819441 0.000063 0.000063 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,3)=( 21.639340 -58.530533 -104.160003 162.868134 0.177598 21.816939 ) - Atom: 1 C - Diamagnetic - 269.3122 -3.7005 0.0000 - -3.7005 253.9513 0.0000 - 0.0000 0.0000 248.0470 - - Paramagnetic - -459.4902 110.9537 0.0002 - 110.9537 -374.7705 0.0012 - 0.0002 0.0012 -221.3246 - - Total Shielding Tensor - -190.1779 107.2531 0.0002 - 107.2531 -120.8192 0.0012 - 0.0002 0.0012 26.7224 - - isotropic = -94.7583 - anisotropy = -260.1911 - - Principal Components and Axis System - 1 2 3 - -268.2190 -42.7781 26.7224 - - 1 0.8086 0.5884 0.0000 - 2 -0.5884 0.8086 0.0000 - 3 0.0000 0.0000 1.0000 - - - - Atom: 2 O - Diamagnetic - 412.5452 -0.0285 0.0000 - -0.0285 385.1383 0.0000 - 0.0000 0.0000 387.7194 - - Paramagnetic - -1152.2923 50.4426 0.0003 - 50.4426 -775.3478 -0.0023 - 0.0003 -0.0023 -377.9366 - - Total Shielding Tensor - -739.7471 50.4141 0.0003 - 50.4141 -390.2095 -0.0023 - 0.0003 -0.0023 9.7828 - - isotropic = -373.3913 - anisotropy = -560.2228 - - Principal Components and Axis System - 1 2 3 - -746.8731 -383.0835 9.7828 - - 1 0.9902 0.1400 0.0000 - 2 -0.1400 0.9902 0.0000 - 3 0.0000 0.0000 1.0000 - - - - Atom: 3 H - Diamagnetic - 28.3937 -7.5931 0.0000 - -7.5931 31.5842 0.0000 - 0.0000 0.0000 21.6393 - - Paramagnetic - -21.1099 12.5716 0.0000 - 12.5716 -12.8581 0.0000 - 0.0000 0.0000 0.1776 - - Total Shielding Tensor - 7.2839 4.9785 0.0000 - 4.9785 18.7260 0.0000 - 0.0000 0.0000 21.8169 - - isotropic = 15.9423 - anisotropy = 8.8120 - - Principal Components and Axis System - 1 2 3 - 21.8169 20.5889 5.4210 - - 1 0.0000 0.3505 0.9366 - 2 0.0000 0.9366 -0.3505 - 3 1.0000 0.0000 0.0000 - - - - - Task times cpu: 38.5s wall: 39.0s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 1201 1201 8.68e+05 7357 3.31e+04 250 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 2.14e+08 1.07e+07 6.13e+07 3.24e+06 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 5343360 bytes - -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 22 47 - current total bytes 0 0 - maximum total bytes 15566648 22512512 - maximum total K-bytes 15567 22513 - maximum total M-bytes 16 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 - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, - J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, - R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, - L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 38.5s wall: 39.1s diff --git a/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_cs-analyt.nw b/QA/tests/udft_cs_analytic/cho_cs_analytic.nw similarity index 92% rename from QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_cs-analyt.nw rename to QA/tests/udft_cs_analytic/cho_cs_analytic.nw index 124ef1888d..584591e7fd 100644 --- a/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_cs-analyt.nw +++ b/QA/tests/udft_cs_analytic/cho_cs_analytic.nw @@ -1,6 +1,7 @@ echo -start cho_bp -title cho_bp + +start cho_cs_analytic +title cho_cs_analytic memory total 800 stack 400 heap 50 global 350 mb diff --git a/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_cs-analyt.out b/QA/tests/udft_cs_analytic/cho_cs_analytic.out similarity index 79% rename from QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_cs-analyt.out rename to QA/tests/udft_cs_analytic/cho_cs_analytic.out index b95cdb781d..619ee5ce0e 100644 --- a/QA/tests/udft_cs_analytic/cho_BP-6-311G2Pol_cs-analyt.out +++ b/QA/tests/udft_cs_analytic/cho_cs_analytic.out @@ -1,11 +1,12 @@ - argument 1 = cho_BP-6-311G2Pol_cs-analyt.nw - + argument 1 = cho_cs_analytic.nw + ============================== echo of input deck ============================== echo -start cho_bp -title cho_bp + +start cho_cs_analytic +title cho_cs_analytic memory total 800 stack 400 heap 50 global 350 mb @@ -46,26 +47,26 @@ task dft property - - + + Northwest Computational Chemistry Package (NWChem) 6.1.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2012 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 -------------- @@ -81,20 +82,20 @@ task dft property Job information --------------- - hostname = quser02 - program = /home/fwa493/nwchem-devtrunk_11-20-12/bin/LINUX64/nwchem - date = Mon Dec 3 18:21:42 2012 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Fri Jan 4 10:12:58 2013 - compiled = Mon_Dec_03_18:06:16_2012 - source = /home/fwa493/nwchem-devtrunk_11-20-12 + compiled = Fri_Jan_04_10:08:08_2013 + source = /home/niri/nwchem/nwchem-dev nwchem branch = Development - nwchem revision = 23132 - ga revision = 10137 - input = cho_BP-6-311G2Pol_cs-analyt.nw - prefix = cho_bp. - data base = ./cho_bp.db + nwchem revision = 23287 + ga revision = 10143 + input = cho_cs_analytic.nw + prefix = cho_cs_analytic. + data base = ./cho_cs_analytic.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -112,46 +113,46 @@ task dft property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - - cho_bp - ------ + + + cho_cs_analytic + --------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 1.18337200 0.00000000 0.00000000 3 H 1.0000 -0.63151821 0.94387462 0.00000000 - + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 26.3297764084 @@ -160,8 +161,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- 16.6965942068 1.7836643994 0.0000000000 - - + + XYZ format geometry ------------------- 3 @@ -169,7 +170,7 @@ task dft property C 0.00000000 0.00000000 0.00000000 O 1.18337200 0.00000000 0.00000000 H -0.63151821 0.94387462 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -196,8 +197,7 @@ task dft property library name resolved from: environment - library file name is: < - /home/fwa493/nwchem-devtrunk_11-20-12/src/basis/libraries/> + library file name is: @@ -211,20 +211,20 @@ task dft property perdew86 is a nonlocal functional; adding perdew81 local functional. NWChem Property Module ---------------------- - - - cho_bp - + + + cho_cs_analytic + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - - cho_bp - - + + + cho_cs_analytic + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -237,25 +237,25 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + 8 D 6.26000000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -266,25 +266,25 @@ task dft property 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 D 1.29200000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -292,13 +292,13 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 P 7.50000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -314,7 +314,7 @@ task dft property int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -333,13 +333,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 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: xfine @@ -353,7 +353,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -368,7 +368,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 dE on: start ASAP start dE off: 2 iters 30 iters 80 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -377,12 +377,12 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.94448641 - + Non-variational initial energy ------------------------------ @@ -391,134 +391,134 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 2-e energy = 66.118733 HOMO = -0.119913 LUMO = -0.003902 - - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - Grid_pts file = ./cho_bp.gridpts.0 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./cho_cs_analytic.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 158 Max. recs in file = 99140710 + Max. records in memory = 41 Max. recs in file = 37308 - Grid integrated density: 14.999999784261 + Grid integrated density: 14.999997507818 Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.61 4607638 + Heap Space remaining (MW): 6.05 6045451 Stack Space remaining (MW): 52.43 52428313 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.8042665650 -1.40D+02 1.54D-02 2.36D-01 2.1 + d= 0,ls=0.0,diis 1 -113.8042654514 -1.40D+02 1.54D-02 2.36D-01 1.3 1.27D-02 2.32D-01 - Grid integrated density: 14.999999768285 + Grid integrated density: 14.999998287024 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -113.1354427895 6.69D-01 1.32D-02 1.86D+00 4.0 + d= 0,ls=0.0,diis 2 -113.1354405821 6.69D-01 1.32D-02 1.86D+00 2.4 1.06D-02 1.78D+00 - Grid integrated density: 14.999999779714 + Grid integrated density: 14.999997610518 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -113.8797289179 -7.44D-01 2.23D-03 2.75D-02 5.8 + d= 0,ls=0.0,diis 3 -113.8797278994 -7.44D-01 2.23D-03 2.75D-02 3.6 1.49D-03 2.75D-02 - Grid integrated density: 14.999999767720 + Grid integrated density: 14.999997601040 Requested integration accuracy: 0.10E-19 Resetting Diis - d= 0,ls=0.0,diis 4 -113.8874738633 -7.74D-03 1.41D-03 2.84D-03 7.6 + d= 0,ls=0.0,diis 4 -113.8874728088 -7.74D-03 1.41D-03 2.84D-03 4.7 6.23D-04 2.33D-03 - Grid integrated density: 14.999999997509 + Grid integrated density: 14.999999997349 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -113.8885283957 -1.05D-03 6.99D-04 1.31D-04 9.6 + d= 0,ls=0.0,diis 5 -113.8885283960 -1.06D-03 6.99D-04 1.31D-04 5.9 2.87D-04 1.19D-04 - Grid integrated density: 14.999999997525 + Grid integrated density: 14.999999997366 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -113.8884285493 9.98D-05 3.32D-04 4.33D-04 11.6 + d= 0,ls=0.0,diis 6 -113.8884285585 9.98D-05 3.32D-04 4.33D-04 7.2 1.88D-04 4.11D-04 - Grid integrated density: 14.999999997526 + Grid integrated density: 14.999999997366 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -113.8885652797 -1.37D-04 9.33D-05 7.89D-05 13.7 + d= 0,ls=0.0,diis 7 -113.8885652799 -1.37D-04 9.33D-05 7.89D-05 8.4 8.05D-05 7.95D-05 - Grid integrated density: 14.999999997519 + Grid integrated density: 14.999999997359 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 8 -113.8885969544 -3.17D-05 1.24D-05 7.78D-07 15.7 - 8.11D-06 7.55D-07 - Grid integrated density: 14.999999997519 + d= 0,ls=0.0,diis 8 -113.8885969543 -3.17D-05 1.24D-05 7.78D-07 9.7 + 8.11D-06 7.56D-07 + Grid integrated density: 14.999999997360 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 9 -113.8885973261 -3.72D-07 1.21D-06 2.15D-09 17.7 + d= 0,ls=0.0,diis 9 -113.8885973260 -3.72D-07 1.21D-06 2.15D-09 10.9 5.92D-07 1.19D-09 - Grid integrated density: 14.999999997519 + Grid integrated density: 14.999999997360 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 10 -113.8885973270 -8.24D-10 1.90D-07 2.86D-10 19.7 + d= 0,ls=0.0,diis 10 -113.8885973268 -8.24D-10 1.90D-07 2.86D-10 12.2 2.18D-07 3.68D-10 - Total DFT energy = -113.888597326965 - One electron energy = -206.827435043531 - Coulomb energy = 80.894757288655 - Exchange-Corr. energy = -14.285695980517 + Total DFT energy = -113.888597326846 + One electron energy = -206.827435040101 + Coulomb energy = 80.894757284771 + Exchange-Corr. energy = -14.285695979945 Nuclear repulsion energy = 26.329776408429 - Numeric. integr. density = 14.999999997519 + Numeric. integr. density = 14.999999997360 + + Total iterative time = 12.1s - Total iterative time = 19.6s - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.883243D+01 - MO Center= 1.2D+00, -1.5D-06, 2.9D-14, r^2= 1.5D-02 + MO Center= 1.2D+00, -1.5D-06, 2.2D-13, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.552815 2 O s 21 0.464457 2 O s - + Vector 2 Occ=1.000000D+00 E=-1.000122D+01 - MO Center= 1.7D-04, 7.3D-05, -8.0D-13, r^2= 2.8D-02 + MO Center= 1.7D-04, 7.3D-05, -8.9D-13, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.564672 1 C s 2 0.457439 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.023879D+00 - MO Center= 8.5D-01, 9.0D-03, -5.7D-11, r^2= 4.5D-01 + MO Center= 8.5D-01, 9.0D-03, -6.8D-11, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.513670 2 O s 29 0.333274 2 O s 6 0.250024 1 C s 21 -0.176310 2 O s - + Vector 4 Occ=1.000000D+00 E=-5.572991D-01 - MO Center= 4.5D-02, 3.4D-01, -3.1D-10, r^2= 1.3D+00 + MO Center= 4.5D-02, 3.4D-01, -1.8D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.402471 1 C s 10 0.271917 1 C s 29 -0.273103 2 O s 25 -0.248202 2 O s 40 0.200038 3 H s - + Vector 5 Occ=1.000000D+00 E=-4.473789D-01 - MO Center= 8.8D-01, 1.6D-01, -1.3D-10, r^2= 1.1D+00 + MO Center= 8.8D-01, 1.6D-01, -1.2D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.289327 2 O px 29 0.273217 2 O s 22 0.209441 2 O px 30 0.209686 2 O px 25 0.194864 2 O s 7 -0.164677 1 C px 27 0.163251 2 O py 8 0.158686 1 C py - + Vector 6 Occ=1.000000D+00 E=-3.969891D-01 - MO Center= 8.1D-01, 3.2D-03, -6.9D-10, r^2= 8.9D-01 + MO Center= 8.1D-01, 3.2D-03, -2.6D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.365196 2 O pz 32 0.295264 2 O pz 24 0.250630 2 O pz 9 0.239733 1 C pz 13 0.162267 1 C pz 5 0.158312 1 C pz - + Vector 7 Occ=1.000000D+00 E=-3.858288D-01 - MO Center= 6.4D-01, -1.5D-01, 6.1D-10, r^2= 1.1D+00 + MO Center= 6.4D-01, -1.5D-01, 1.3D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.304097 2 O py 31 0.245680 2 O py 23 0.210131 2 O py 10 -0.191604 1 C s 7 0.184700 1 C px 26 -0.168818 2 O px 8 0.166037 1 C py - + Vector 8 Occ=1.000000D+00 E=-1.783032D-01 - MO Center= 1.6D-01, -6.6D-03, -3.5D-10, r^2= 1.6D+00 + MO Center= 1.6D-01, -6.6D-03, -1.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.526927 1 C s 31 0.339877 2 O py @@ -526,35 +526,35 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 8 -0.254489 1 C py 12 -0.226354 1 C py 41 -0.225534 3 H s 23 0.203926 2 O py 6 0.189543 1 C s 4 -0.166122 1 C py - + Vector 9 Occ=0.000000D+00 E=-9.308688D-02 - MO Center= 2.8D-01, 1.4D-02, 6.5D-10, r^2= 1.4D+00 + MO Center= 2.8D-01, 1.4D-02, 3.1D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.538130 1 C pz 32 -0.422255 2 O pz 9 0.388907 1 C pz 28 -0.284672 2 O pz 5 0.242996 1 C pz 24 -0.207608 2 O pz - + Vector 10 Occ=0.000000D+00 E= 4.482307D-02 - MO Center= -8.0D-01, 1.2D+00, -2.1D-10, r^2= 2.7D+00 + MO Center= -8.0D-01, 1.2D+00, -3.8D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.835987 3 H s 10 -1.207904 1 C s 12 -0.669371 1 C py 11 0.289309 1 C px 8 -0.205360 1 C py 31 0.203204 2 O py 6 -0.193496 1 C s 4 -0.152600 1 C py - + Vector 11 Occ=0.000000D+00 E= 1.650603D-01 - MO Center= 2.3D-01, 1.4D-01, -3.3D-10, r^2= 2.8D+00 + MO Center= 2.3D-01, 1.4D-01, -1.1D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.815169 2 O s 10 1.668670 1 C s 11 1.633150 1 C px 30 0.652961 2 O px 41 0.232121 3 H s 25 -0.217786 2 O s 40 -0.201519 3 H s - + Vector 12 Occ=0.000000D+00 E= 3.117559D-01 - MO Center= -5.5D-01, 4.4D-01, -1.2D-09, r^2= 2.1D+00 + MO Center= -5.5D-01, 4.4D-01, -3.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.613925 3 H s 11 0.754104 1 C px @@ -562,9 +562,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 12 -0.552467 1 C py 8 -0.444588 1 C py 29 -0.273627 2 O s 31 0.221587 2 O py 4 -0.161441 1 C py - + Vector 13 Occ=0.000000D+00 E= 3.498280D-01 - MO Center= -6.5D-02, -6.7D-01, -1.2D-08, r^2= 2.2D+00 + MO Center= -6.5D-02, -6.7D-01, -8.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.369254 1 C py 8 -0.617985 1 C py @@ -572,16 +572,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 10 -0.468816 1 C s 7 -0.250547 1 C px 4 -0.175794 1 C py 31 -0.158038 2 O py 29 0.155046 2 O s - + Vector 14 Occ=0.000000D+00 E= 3.531787D-01 - MO Center= -4.9D-02, 4.9D-04, 1.3D-08, r^2= 2.5D+00 + MO Center= -4.9D-02, 4.9D-04, 8.4D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.214313 1 C pz 9 -0.841656 1 C pz 5 -0.245307 1 C pz - + Vector 15 Occ=0.000000D+00 E= 5.145155D-01 - MO Center= -4.7D-01, 7.4D-01, 7.3D-10, r^2= 2.6D+00 + MO Center= -4.7D-01, 7.4D-01, 4.5D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.215355 1 C s 41 -1.984078 3 H s @@ -589,9 +589,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 11 -0.755068 1 C px 8 -0.404801 1 C py 7 0.249425 1 C px 19 -0.222762 1 C dzz 17 -0.214149 1 C dyy 29 -0.202979 2 O s - + Vector 16 Occ=0.000000D+00 E= 5.572129D-01 - MO Center= 6.2D-01, -3.0D-02, 8.7D-11, r^2= 1.5D+00 + MO Center= 6.2D-01, -3.0D-02, 2.0D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.008838 1 C px 30 0.942914 2 O px @@ -599,9 +599,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 41 -0.382066 3 H s 3 0.315712 1 C px 10 0.271462 1 C s 29 -0.256531 2 O s 12 0.237795 1 C py 25 -0.228092 2 O s - + Vector 17 Occ=0.000000D+00 E= 6.667054D-01 - MO Center= 1.5D+00, 2.0D-02, -1.6D-10, r^2= 1.4D+00 + MO Center= 1.5D+00, 2.0D-02, -4.3D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.539913 2 O px 10 0.736668 1 C s @@ -609,71 +609,71 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 11 0.400000 1 C px 14 0.319460 1 C dxx 6 0.313081 1 C s 22 -0.256286 2 O px 25 -0.175870 2 O s - + Vector 18 Occ=0.000000D+00 E= 7.540513D-01 - MO Center= 1.2D+00, 1.8D-02, 1.7D-10, r^2= 1.7D+00 + MO Center= 1.2D+00, 1.8D-02, 4.8D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.387536 2 O pz 28 -0.782611 2 O pz 13 -0.535502 1 C pz 24 -0.257117 2 O pz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.882493D+01 - MO Center= 1.2D+00, 4.6D-06, 1.0D-13, r^2= 1.5D-02 + MO Center= 1.2D+00, 4.6D-06, 2.4D-13, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.553028 2 O s 21 0.464527 2 O s - + Vector 2 Occ=1.000000D+00 E=-9.993054D+00 - MO Center= 2.1D-04, 1.5D-04, 1.3D-12, r^2= 2.8D-02 + MO Center= 2.1D-04, 1.5D-04, -5.5D-14, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.564891 1 C s 2 0.457707 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.011664D+00 - MO Center= 8.4D-01, 1.4D-02, 4.4D-11, r^2= 4.5D-01 + MO Center= 8.4D-01, 1.4D-02, -3.4D-11, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.504624 2 O s 29 0.332471 2 O s 6 0.247985 1 C s 21 -0.174449 2 O s - + Vector 4 Occ=1.000000D+00 E=-5.372636D-01 - MO Center= 1.1D-01, 3.4D-01, 3.1D-10, r^2= 1.3D+00 + MO Center= 1.1D-01, 3.4D-01, 5.2D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389745 1 C s 29 -0.282374 2 O s 10 0.270496 1 C s 25 -0.251977 2 O s 40 0.182911 3 H s - + Vector 5 Occ=1.000000D+00 E=-4.300203D-01 - MO Center= 8.7D-01, 1.7D-01, -1.3D-10, r^2= 1.2D+00 + MO Center= 8.7D-01, 1.7D-01, 9.2D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.305877 2 O px 29 0.279425 2 O s 30 0.231154 2 O px 22 0.223423 2 O px 25 0.197786 2 O s 7 -0.195552 1 C px - + Vector 6 Occ=1.000000D+00 E=-3.893456D-01 - MO Center= 8.3D-01, 6.1D-03, 6.8D-10, r^2= 8.8D-01 + MO Center= 8.3D-01, 6.1D-03, 6.5D-12, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.366685 2 O pz 32 0.303617 2 O pz 24 0.252471 2 O pz 9 0.230933 1 C pz 13 0.158024 1 C pz 5 0.153887 1 C pz - + Vector 7 Occ=1.000000D+00 E=-3.502356D-01 - MO Center= 6.7D-01, -1.3D-01, -3.3D-10, r^2= 1.1D+00 + MO Center= 6.7D-01, -1.3D-01, -2.3D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.330129 2 O py 31 0.291852 2 O py 23 0.230468 2 O py 10 -0.193794 1 C s 8 0.151416 1 C py - + Vector 8 Occ=0.000000D+00 E=-1.171438D-01 - MO Center= 7.9D-02, -3.5D-02, 2.2D-09, r^2= 1.6D+00 + MO Center= 7.9D-02, -3.5D-02, 7.4D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.617380 1 C s 31 0.335193 2 O py @@ -681,35 +681,35 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 41 -0.258962 3 H s 12 -0.248505 1 C py 8 -0.238970 1 C py 23 0.186088 2 O py 6 0.185009 1 C s 11 -0.170846 1 C px - + Vector 9 Occ=0.000000D+00 E=-7.664280D-02 - MO Center= 2.6D-01, 2.3D-02, -2.7D-09, r^2= 1.4D+00 + MO Center= 2.6D-01, 2.3D-02, -9.5D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.551173 1 C pz 32 -0.421152 2 O pz 9 0.385247 1 C pz 28 -0.280472 2 O pz 5 0.244290 1 C pz 24 -0.204173 2 O pz - + Vector 10 Occ=0.000000D+00 E= 6.156379D-02 - MO Center= -8.1D-01, 1.2D+00, 1.2D-10, r^2= 2.7D+00 + MO Center= -8.1D-01, 1.2D+00, 7.5D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.858784 3 H s 10 -1.178282 1 C s 12 -0.650574 1 C py 11 0.263375 1 C px 31 0.200528 2 O py 6 -0.194172 1 C s 8 -0.194649 1 C py - + Vector 11 Occ=0.000000D+00 E= 1.739772D-01 - MO Center= 2.3D-01, 1.5D-01, -5.0D-10, r^2= 2.8D+00 + MO Center= 2.3D-01, 1.5D-01, -2.2D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.817296 2 O s 10 1.700102 1 C s 11 1.631058 1 C px 30 0.647071 2 O px 40 -0.230517 3 H s 41 0.230145 3 H s 25 -0.217828 2 O s - + Vector 12 Occ=0.000000D+00 E= 3.394000D-01 - MO Center= -4.4D-01, 4.2D-01, 3.7D-10, r^2= 2.3D+00 + MO Center= -4.4D-01, 4.2D-01, 6.8D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.711467 3 H s 12 -0.877020 1 C py @@ -717,25 +717,25 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 41 -0.485414 3 H s 29 -0.321926 2 O s 8 -0.315006 1 C py 31 0.269378 2 O py 27 0.159807 2 O py - + Vector 13 Occ=0.000000D+00 E= 3.643079D-01 - MO Center= -3.9D-02, -5.4D-04, 5.2D-09, r^2= 2.4D+00 + MO Center= -3.9D-02, -5.4D-04, 1.5D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.205801 1 C pz 9 -0.845879 1 C pz 5 -0.245430 1 C pz - + Vector 14 Occ=0.000000D+00 E= 3.877820D-01 - MO Center= -9.6D-02, -6.7D-01, -4.6D-09, r^2= 2.0D+00 + MO Center= -9.6D-02, -6.7D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.288140 1 C py 8 -0.731030 1 C py 6 0.466596 1 C s 10 -0.370252 1 C s 41 -0.243021 3 H s 40 -0.223246 3 H s 4 -0.211922 1 C py 7 -0.204660 1 C px - + Vector 15 Occ=0.000000D+00 E= 5.279428D-01 - MO Center= -4.8D-01, 7.4D-01, -3.8D-10, r^2= 2.6D+00 + MO Center= -4.8D-01, 7.4D-01, 1.2D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.197897 1 C s 41 -1.969220 3 H s @@ -743,9 +743,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 11 -0.721765 1 C px 8 -0.366421 1 C py 19 -0.240955 1 C dzz 17 -0.226472 1 C dyy 7 0.213207 1 C px 14 -0.206031 1 C dxx - + Vector 16 Occ=0.000000D+00 E= 5.695644D-01 - MO Center= 6.3D-01, -1.2D-02, 7.9D-11, r^2= 1.6D+00 + MO Center= 6.3D-01, -1.2D-02, 1.3D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.044861 1 C px 30 1.035002 2 O px @@ -753,9 +753,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 10 0.494109 1 C s 41 -0.481253 3 H s 29 -0.360736 2 O s 3 0.315418 1 C px 12 0.255718 1 C py 25 -0.232196 2 O s - + Vector 17 Occ=0.000000D+00 E= 6.748660D-01 - MO Center= 1.5D+00, 1.3D-02, -1.7D-10, r^2= 1.5D+00 + MO Center= 1.5D+00, 1.3D-02, -4.7D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.499780 2 O px 10 0.754838 1 C s @@ -763,14 +763,14 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 11 0.411672 1 C px 14 0.313489 1 C dxx 6 0.273801 1 C s 22 -0.263809 2 O px 25 -0.156509 2 O s - + Vector 18 Occ=0.000000D+00 E= 7.584865D-01 - MO Center= 1.1D+00, 1.6D-02, 2.5D-10, r^2= 1.7D+00 + MO Center= 1.1D+00, 1.6D-02, 5.7D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.389780 2 O pz 28 -0.784551 2 O pz 13 -0.549110 1 C pz 24 -0.257334 2 O pz - + alpha - beta orbital overlaps ----------------------------- @@ -804,7 +804,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Expectation value of S2: -------------------------- = 0.7518 (Exact = 0.7500) - + center of mass -------------- @@ -815,25 +815,25 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 3.094935031741 4.287705521905 0.000000000000 4.287705521905 40.226747247856 0.000000000000 0.000000000000 0.000000000000 43.321682279597 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -8.000000 -7.000000 15.000000 - + 1 1 0 0 -0.451198 -8.634449 -8.513343 16.696594 1 0 1 0 0.372690 -0.670225 -0.740749 1.783664 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -9.600328 -26.777605 -24.253388 41.430665 2 1 1 0 -0.426421 0.900638 0.801559 -2.128619 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -8.346460 -6.856259 -4.671660 3.181459 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -8.055270 -4.363282 -3.691988 0.000000 - + switch_skip_cphf= F switch_nmrcs_analysis= F @@ -856,21 +856,21 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F - nat_slc= 3 + nat_slc= 3 In hnd_giaox_zora:: atomnr( 1)= 1 In hnd_giaox_zora:: atomnr( 2)= 2 In hnd_giaox_zora:: atomnr( 3)= 3 - Read ZORA NMR data from ./cho_bp.zora_nmrcs + Read ZORA NMR data from ./cho_cs_analytic.zora_nmrcs - dft_zoraNMR_read: failed to open./cho_bp.zora_nmrcs - Grid integrated density: 14.999999997519 + dft_zoraNMR_read: failed to open./cho_cs_analytic.zora_nmrcs + Grid integrated density: 14.999999997360 Requested integration accuracy: 0.10E-19 COMPUTE cphf shield data ... NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -884,9 +884,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 14.999999997519 + Grid integrated density: 14.999999997360 Requested integration accuracy: 0.10E-19 - SCF residual: 3.676745301368772E-006 + SCF residual: 3.676407539195704E-006 Iterative solution of linear equations @@ -895,14 +895,15 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 32.6 + Start time 21.9 iter nsub residual time ---- ------ -------- --------- - 1 3 6.69D-06 38.5 + 1 3 3.59D+02 25.5 + 2 6 6.69D-06 29.0 - Wrote ZORA CPHF data to ./cho_bp.zora_shieldcphf + Wrote ZORA CPHF data to ./cho_cs_analytic.zora_shieldcphf int_init: setting std/high accuracies to 1.0D-32 1.0D-64 @@ -916,16 +917,16 @@ Fukui(ix1,iy1,iatom)( 2, 2, 1)= 0.00000000 Fukui(ix1,iy1,iatom)( 3, 2, 1)= 0.00000000 Fukui(ix1,iy1,iatom)( 1, 3, 1)= 0.00000000 Fukui(ix1,iy1,iatom)( 2, 3, 1)= 0.00000000 -Fukui(ix1,iy1,iatom)( 3, 3, 1)= -1.65673249 +Fukui(ix1,iy1,iatom)( 3, 3, 1)= -0.82836624 Fukui(ix1,iy1,iatom)( 1, 1, 2)= 0.00000000 Fukui(ix1,iy1,iatom)( 2, 1, 2)= 0.00000000 Fukui(ix1,iy1,iatom)( 3, 1, 2)= 0.00000000 Fukui(ix1,iy1,iatom)( 1, 2, 2)= 0.00000000 Fukui(ix1,iy1,iatom)( 2, 2, 2)= 0.00000000 -Fukui(ix1,iy1,iatom)( 3, 2, 2)= 0.00000001 +Fukui(ix1,iy1,iatom)( 3, 2, 2)= 0.00000000 Fukui(ix1,iy1,iatom)( 1, 3, 2)= 0.00000000 Fukui(ix1,iy1,iatom)( 2, 3, 2)= 0.00000000 -Fukui(ix1,iy1,iatom)( 3, 3, 2)= -2.60170186 +Fukui(ix1,iy1,iatom)( 3, 3, 2)= -1.30085093 Fukui(ix1,iy1,iatom)( 1, 1, 3)= 0.00000000 Fukui(ix1,iy1,iatom)( 2, 1, 3)= 0.00000000 Fukui(ix1,iy1,iatom)( 3, 1, 3)= 0.00000000 @@ -934,129 +935,129 @@ Fukui(ix1,iy1,iatom)( 2, 2, 3)= 0.00000000 Fukui(ix1,iy1,iatom)( 3, 2, 3)= 0.00000000 Fukui(ix1,iy1,iatom)( 1, 3, 3)= 0.00000000 Fukui(ix1,iy1,iatom)( 2, 3, 3)= 0.00000000 -Fukui(ix1,iy1,iatom)( 3, 3, 3)= 0.05214724 -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,1)=( 269.312212 0.000000 12.684756 -472.174912 -459.490156 -190.177944 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,1)=( -3.700532 0.000000 5.066638 138.618097 143.684735 139.984203 ) +Fukui(ix1,iy1,iatom)( 3, 3, 3)= 0.02607362 +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,1)=( 214.367960 0.000000 9.645927 -374.768622 -365.122695 -150.754736 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,1)=( -2.313639 0.000000 3.720694 113.520935 117.241630 114.927991 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,1)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,1)=( -3.700532 0.000000 5.045162 73.177437 78.222600 74.522067 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,1)=( 253.951282 0.000000 19.026220 -393.796699 -374.770479 -120.819197 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,1)=( -2.313639 0.000000 3.695991 58.566504 62.262495 59.948856 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,1)=( 202.096321 0.000000 13.697146 -309.947656 -296.250510 -94.154189 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,1)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,1)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,1)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,1)=( 248.047007 -1.656732 55.148078 -274.814235 -221.322890 26.724117 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,2)=( 412.545196 0.000000 -38.206046 -1114.086289 -1152.292335 -739.747139 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,2)=( -0.028513 0.000000 -18.505734 152.757562 134.251828 134.223315 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,1)=( 199.624406 -0.828366 40.888391 -219.078206 -179.018181 20.606225 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,2)=( 324.404684 0.000000 -30.721430 -908.807032 -939.528462 -615.123777 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,2)=( -0.133588 0.000000 -14.556708 125.976930 111.420221 111.286633 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,2)=( -0.028513 0.000000 -22.942499 -10.424118 -33.366617 -33.395130 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,2)=( 385.138334 0.000000 30.439573 -805.787413 -775.347840 -390.209506 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,2)=( 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000001 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,2)=( 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000001 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,2)=( 387.719378 -2.601702 81.059935 -456.397615 -377.939382 9.779997 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,3)=( 28.393747 0.000000 -0.000229 -21.109663 -21.109892 7.283855 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,3)=( -7.593122 0.000000 -0.084968 13.930857 13.845888 6.252767 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,2)=( -0.133588 0.000000 -18.295036 -6.131368 -24.426403 -24.559991 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,2)=( 306.148668 0.000000 23.449323 -651.247029 -627.797706 -321.649038 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,2)=( 0.000000 0.000000 0.000000 0.000003 0.000003 0.000003 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,2)=( 308.557461 -1.300851 63.473938 -367.891803 -305.718716 2.838745 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,3)=( 19.476584 0.000000 -0.024080 -13.944270 -13.968350 5.508235 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,3)=( -6.199669 0.000000 -0.079785 12.657501 12.577716 6.378047 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,3)=( -7.593122 0.000000 -0.812656 12.109990 11.297334 3.704212 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,3)=( 31.584167 0.000000 0.668966 -13.527092 -12.858126 18.726042 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,3)=( -6.199669 0.000000 -0.519483 9.022947 8.503465 2.303796 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,3)=( 21.515213 0.000000 0.396964 -9.504870 -9.107905 12.407308 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,3)=( 21.639340 0.052147 -0.962325 1.087826 0.177648 21.816988 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,3)=( 13.863425 0.026074 -0.665456 1.334575 0.695193 14.558618 ) Atom: 1 C Diamagnetic - 269.3122 -3.7005 0.0000 - -3.7005 253.9513 0.0000 - 0.0000 0.0000 248.0470 + 214.3680 -2.3136 0.0000 + -2.3136 202.0963 0.0000 + 0.0000 0.0000 199.6244 Paramagnetic - -459.4902 110.9537 0.0000 - 110.9537 -374.7705 0.0000 - 0.0000 0.0000 -221.3229 + -365.1227 89.7521 0.0000 + 89.7521 -296.2505 0.0000 + 0.0000 0.0000 -179.0182 Total Shielding Tensor - -190.1779 107.2531 0.0000 - 107.2531 -120.8192 0.0000 - 0.0000 0.0000 26.7241 + -150.7547 87.4384 0.0000 + 87.4384 -94.1542 0.0000 + 0.0000 0.0000 20.6062 - isotropic = -94.7577 - anisotropy = -260.1920 + isotropic = -74.7676 + anisotropy = -209.3867 Principal Components and Axis System 1 2 3 - -268.2190 -42.7781 26.7241 + -214.3587 -30.5503 20.6062 - 1 0.8086 0.5884 0.0000 - 2 -0.5884 0.8086 0.0000 + 1 0.8087 0.5882 0.0000 + 2 -0.5882 0.8087 0.0000 3 0.0000 0.0000 1.0000 Atom: 2 O Diamagnetic - 412.5452 -0.0285 0.0000 - -0.0285 385.1383 0.0000 - 0.0000 0.0000 387.7194 + 324.4047 -0.1336 0.0000 + -0.1336 306.1487 0.0000 + 0.0000 0.0000 308.5575 Paramagnetic - -1152.2923 50.4426 0.0000 - 50.4426 -775.3478 0.0000 - 0.0000 0.0000 -377.9394 + -939.5285 43.4969 0.0000 + 43.4969 -627.7977 0.0000 + 0.0000 0.0000 -305.7187 Total Shielding Tensor - -739.7471 50.4141 0.0000 - 50.4141 -390.2095 0.0000 - 0.0000 0.0000 9.7800 + -615.1238 43.3633 0.0000 + 43.3633 -321.6490 0.0000 + 0.0000 0.0000 2.8387 - isotropic = -373.3922 - anisotropy = -560.2214 + isotropic = -311.3114 + anisotropy = -465.1284 Principal Components and Axis System 1 2 3 - -746.8731 -383.0835 9.7800 + -621.3970 -315.3758 2.8387 - 1 0.9902 0.1400 0.0000 - 2 -0.1400 0.9902 0.0000 + 1 0.9897 0.1432 0.0000 + 2 -0.1432 0.9897 0.0000 3 0.0000 0.0000 1.0000 Atom: 3 H Diamagnetic - 28.3937 -7.5931 0.0000 - -7.5931 31.5842 0.0000 - 0.0000 0.0000 21.6393 + 19.4766 -6.1997 0.0000 + -6.1997 21.5152 0.0000 + 0.0000 0.0000 13.8634 Paramagnetic - -21.1099 12.5716 0.0000 - 12.5716 -12.8581 0.0000 - 0.0000 0.0000 0.1776 + -13.9683 10.5406 0.0000 + 10.5406 -9.1079 0.0000 + 0.0000 0.0000 0.6952 Total Shielding Tensor - 7.2839 4.9785 0.0000 - 4.9785 18.7260 0.0000 - 0.0000 0.0000 21.8170 + 5.5082 4.3409 0.0000 + 4.3409 12.4073 0.0000 + 0.0000 0.0000 14.5586 - isotropic = 15.9423 - anisotropy = 8.8120 + isotropic = 10.8247 + anisotropy = 5.6008 Principal Components and Axis System 1 2 3 - 21.8170 20.5889 5.4210 + 14.5586 14.5024 3.4131 - 1 0.0000 0.3505 0.9366 - 2 0.0000 0.9366 -0.3505 + 1 0.0000 0.4347 0.9006 + 2 0.0000 0.9006 -0.4347 3 1.0000 0.0000 0.0000 - Task times cpu: 38.4s wall: 38.6s - - + Task times cpu: 26.3s wall: 27.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1067,12 +1068,12 @@ NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,3)=( 21.639340 0.05214 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1201 1201 8.68e+05 7335 3.31e+04 250 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 2.14e+08 1.07e+07 6.13e+07 3.24e+06 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 5343360 bytes - +calls: 1321 1321 2.49e+05 3232 1.03e+04 284 0 0 +number of processes/call 1.23e+00 2.50e+00 1.65e+00 2.03e+00 0.00e+00 +bytes total: 8.17e+07 6.12e+06 2.23e+07 6.93e+05 0.00e+00 0.00e+00 +bytes remote: 5.03e+07 1.16e+06 1.15e+07 -3.40e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3962336 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1083,16 +1084,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 22 47 current total bytes 0 0 - maximum total bytes 15566648 22512512 - maximum total K-bytes 15567 22513 - maximum total M-bytes 16 23 - - + maximum total bytes 4064144 22512512 + maximum total K-bytes 4065 22513 + maximum total M-bytes 5 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 @@ -1100,7 +1101,7 @@ 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. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, @@ -1118,4 +1119,4 @@ MA usage statistics: L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 38.4s wall: 38.7s + Total times cpu: 26.4s wall: 29.1s