From cd32a1186ec8fe37fc0e524366146bd95e83eeb6 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Fri, 4 Jan 2013 18:27:20 +0000 Subject: [PATCH] new test cases --- .../cho_cs_analytic_trans.nw | 39 + .../cho_cs_analytic_trans.out | 1122 +++++++++++++++++ 2 files changed, 1161 insertions(+) create mode 100644 QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw create mode 100644 QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.out diff --git a/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw b/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw new file mode 100644 index 0000000000..6991e90508 --- /dev/null +++ b/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw @@ -0,0 +1,39 @@ +echo + +start cho_cs_analytic_trans +title cho_cs_analytic_trans + +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/cho_cs_analytic_trans/cho_cs_analytic_trans.out b/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.out new file mode 100644 index 0000000000..5c7248eedd --- /dev/null +++ b/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.out @@ -0,0 +1,1122 @@ + argument 1 = cho_cs_analytic_trans.nw + + + +============================== echo of input deck ============================== +echo + +start cho_cs_analytic_trans +title cho_cs_analytic_trans + +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 = orion + program = ../../../bin/LINUX64/nwchem + date = Fri Jan 4 10:21:13 2013 + + compiled = Fri_Jan_04_10:08:08_2013 + source = /home/niri/nwchem/nwchem-dev + nwchem branch = Development + nwchem revision = 23287 + ga revision = 10143 + input = cho_cs_analytic_trans.nw + prefix = cho_cs_analytic_trans. + data base = ./cho_cs_analytic_trans.db + status = startup + nproc = 4 + 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_cs_analytic_trans + --------------------- + + 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: + + + + 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_cs_analytic_trans + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + cho_cs_analytic_trans + + + 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: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./cho_cs_analytic_trans.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 37288 + + Grid integrated density: 14.999997507818 + Requested integration accuracy: 0.10E-19 + + Memory utilization after 1st SCF pass: + 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 -113.8042654515 -1.40D+02 1.54D-02 2.36D-01 1.3 + 1.27D-02 2.32D-01 + Grid integrated density: 14.999998287024 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 2 -113.1354405822 6.69D-01 1.32D-02 1.86D+00 2.4 + 1.06D-02 1.78D+00 + Grid integrated density: 14.999997610518 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 3 -113.8797278995 -7.44D-01 2.23D-03 2.75D-02 3.5 + 1.49D-03 2.75D-02 + Grid integrated density: 14.999997601040 + Requested integration accuracy: 0.10E-19 + Resetting Diis + d= 0,ls=0.0,diis 4 -113.8874728089 -7.74D-03 1.41D-03 2.84D-03 4.6 + 6.23D-04 2.33D-03 + Grid integrated density: 14.999999997350 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 5 -113.8885283961 -1.06D-03 6.99D-04 1.31D-04 5.9 + 2.87D-04 1.19D-04 + Grid integrated density: 14.999999997366 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 6 -113.8884285586 9.98D-05 3.32D-04 4.33D-04 7.1 + 1.88D-04 4.11D-04 + Grid integrated density: 14.999999997366 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 7 -113.8885652800 -1.37D-04 9.33D-05 7.89D-05 8.4 + 8.05D-05 7.95D-05 + Grid integrated density: 14.999999997360 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 8 -113.8885969544 -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 10.9 + 5.92D-07 1.19D-09 + 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 12.2 + 2.18D-07 3.68D-10 + + + Total DFT energy = -113.888597326957 + One electron energy = -206.827435040118 + Coulomb energy = 80.894757284683 + Exchange-Corr. energy = -14.285695979951 + Nuclear repulsion energy = 26.329776408429 + + Numeric. integr. density = 14.999999997360 + + Total iterative time = 12.1s + + + + 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 -2845.756124 6029.066893 + 2 1 1 0 -10.436399 -6051.802519 -5334.444327 11375.810447 + 2 1 0 1 -25.579194 -9060.056605 -7981.871632 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_cs_analytic_trans.zora_nmrcs + + dft_zoraNMR_read: failed to open./cho_cs_analytic_trans.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 + 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: 14.999999997360 + Requested integration accuracy: 0.10E-19 + SCF residual: 3.676407285373868E-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 22.0 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 2.59D+04 25.5 + 2 6 2.23D-05 29.0 + + Wrote ZORA CPHF data to ./cho_cs_analytic_trans.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)= 0.00000011 +Fukui(ix1,iy1,iatom)( 2, 1, 1)= 0.00000002 +Fukui(ix1,iy1,iatom)( 3, 1, 1)= -0.00000005 +Fukui(ix1,iy1,iatom)( 1, 2, 1)= 0.00000008 +Fukui(ix1,iy1,iatom)( 2, 2, 1)= 0.00000026 +Fukui(ix1,iy1,iatom)( 3, 2, 1)= -0.00000020 +Fukui(ix1,iy1,iatom)( 1, 3, 1)= -39.78992099 +Fukui(ix1,iy1,iatom)( 2, 3, 1)= -51.44449930 +Fukui(ix1,iy1,iatom)( 3, 3, 1)= 46.73127362 +Fukui(ix1,iy1,iatom)( 1, 1, 2)= 0.00000000 +Fukui(ix1,iy1,iatom)( 2, 1, 2)= -0.00000010 +Fukui(ix1,iy1,iatom)( 3, 1, 2)= 0.00000007 +Fukui(ix1,iy1,iatom)( 1, 2, 2)= -0.00000001 +Fukui(ix1,iy1,iatom)( 2, 2, 2)= -0.00000002 +Fukui(ix1,iy1,iatom)( 3, 2, 2)= 0.00000002 +Fukui(ix1,iy1,iatom)( 1, 3, 2)= 28.36700785 +Fukui(ix1,iy1,iatom)( 2, 3, 2)= 27.56746152 +Fukui(ix1,iy1,iatom)( 3, 3, 2)= -29.13482789 +Fukui(ix1,iy1,iatom)( 1, 1, 3)= 0.00000001 +Fukui(ix1,iy1,iatom)( 2, 1, 3)= 0.00000001 +Fukui(ix1,iy1,iatom)( 3, 1, 3)= -0.00000001 +Fukui(ix1,iy1,iatom)( 1, 2, 3)= 0.00000001 +Fukui(ix1,iy1,iatom)( 2, 2, 3)= 0.00000002 +Fukui(ix1,iy1,iatom)( 3, 2, 3)= -0.00000002 +Fukui(ix1,iy1,iatom)( 1, 3, 3)= 5.14422310 +Fukui(ix1,iy1,iatom)( 2, 3, 3)= 41.36489843 +Fukui(ix1,iy1,iatom)( 3, 3, 3)= -29.26526637 +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,1)=( 214.367960 0.000000 9.645926 -374.768622 -365.122696 -150.754736 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,1)=( -2.313639 0.000000 3.720694 113.520935 117.241629 114.927990 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,1)=( 0.000000 -39.789921 412.210644 -372.420313 0.000410 0.000410 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,1)=( -2.313639 0.000000 3.695991 58.566509 62.262500 59.948861 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,1)=( 202.096321 0.000000 13.697145 -309.947648 -296.250503 -94.154182 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,1)=( 0.000000 -51.444499 383.836597 -332.390699 0.001399 0.001399 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,1)=( 0.000000 0.000000 0.000000 -0.000002 -0.000002 -0.000002 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,1)=( 0.000000 0.000000 0.000001 -0.000006 -0.000005 -0.000005 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,1)=( 199.624406 46.731274 -352.406221 126.655698 -179.019250 20.605156 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,2)=( 324.404684 0.000000 -30.721430 -908.807050 -939.528480 -615.123796 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,2)=( -0.133588 0.000000 -14.556708 125.976925 111.420216 111.286628 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,2)=( 0.000000 28.367008 133.284006 -161.650426 0.000588 0.000588 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,2)=( -0.133588 0.000000 -18.295034 -6.131357 -24.426391 -24.559980 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,2)=( 306.148668 0.000000 23.449322 -651.247027 -627.797705 -321.649036 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,2)=( 0.000000 27.567462 -207.019498 179.445677 -0.006360 -0.006360 ) +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 0.000000 0.000000 0.000000 0.000000 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,2)=( 308.557461 -29.134828 157.058935 -433.638779 -305.714672 2.842789 ) +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 -0.079784 12.657500 12.577716 6.378047 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,3)=( 0.000000 5.144223 -16.136575 10.992407 0.000055 0.000055 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,3)=( -6.199669 0.000000 -0.519482 9.022947 8.503464 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 41.364898 83.291417 -124.656153 0.000162 0.000162 ) +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)=( 13.863425 -29.265266 -50.814209 80.774541 0.695066 14.558491 ) + Atom: 1 C + Diamagnetic + 214.3680 -2.3136 0.0000 + -2.3136 202.0963 0.0000 + 0.0000 0.0000 199.6244 + + Paramagnetic + -365.1227 89.7521 0.0002 + 89.7521 -296.2505 0.0007 + 0.0002 0.0007 -179.0193 + + Total Shielding Tensor + -150.7547 87.4384 0.0002 + 87.4384 -94.1542 0.0007 + 0.0002 0.0007 20.6052 + + isotropic = -74.7679 + anisotropy = -209.3861 + + Principal Components and Axis System + 1 2 3 + -214.3587 -30.5502 20.6052 + + 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 + 324.4047 -0.1336 0.0000 + -0.1336 306.1487 0.0000 + 0.0000 0.0000 308.5575 + + Paramagnetic + -939.5285 43.4969 0.0003 + 43.4969 -627.7977 -0.0032 + 0.0003 -0.0032 -305.7147 + + Total Shielding Tensor + -615.1238 43.3633 0.0003 + 43.3633 -321.6490 -0.0032 + 0.0003 -0.0032 2.8428 + + isotropic = -311.3100 + anisotropy = -465.1305 + + Principal Components and Axis System + 1 2 3 + -621.3970 -315.3758 2.8428 + + 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 + 19.4766 -6.1997 0.0000 + -6.1997 21.5152 0.0000 + 0.0000 0.0000 13.8634 + + Paramagnetic + -13.9683 10.5406 0.0000 + 10.5406 -9.1079 0.0001 + 0.0000 0.0001 0.6951 + + Total Shielding Tensor + 5.5082 4.3409 0.0000 + 4.3409 12.4073 0.0001 + 0.0000 0.0001 14.5585 + + isotropic = 10.8247 + anisotropy = 5.6007 + + Principal Components and Axis System + 1 2 3 + 14.5585 14.5024 3.4131 + + 1 0.0007 0.4347 0.9006 + 2 0.0014 0.9006 -0.4347 + 3 1.0000 -0.0015 0.0000 + + + + + Task times cpu: 26.1s wall: 28.0s + + + 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: 1321 1321 2.56e+05 3238 9772 284 0 0 +number of processes/call 1.22e+00 2.50e+00 1.65e+00 2.03e+00 0.00e+00 +bytes total: 8.22e+07 6.13e+06 2.12e+07 6.93e+05 0.00e+00 0.00e+00 +bytes remote: 5.28e+07 1.16e+06 1.09e+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: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 22 47 + current total bytes 0 0 + 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 + "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: 26.2s wall: 29.1s