From c0a37c8dd2182c9021d97a8a5c70fdd5c2ebe1b6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 5 Feb 2023 14:55:26 -0800 Subject: [PATCH] update --- QA/tests/hi_zora_sf/hi_zora_sf.nw | 5 +- QA/tests/hi_zora_sf/hi_zora_sf.out | 652 ++++++++++++++--------------- 2 files changed, 323 insertions(+), 334 deletions(-) diff --git a/QA/tests/hi_zora_sf/hi_zora_sf.nw b/QA/tests/hi_zora_sf/hi_zora_sf.nw index 8a8b871c13..5aa0bbb61f 100644 --- a/QA/tests/hi_zora_sf/hi_zora_sf.nw +++ b/QA/tests/hi_zora_sf/hi_zora_sf.nw @@ -11,12 +11,11 @@ basis spherical end set dft:no_prune T -set dft:job_grid_acc 1d-20 set dft:tol_rho 1d-30 dft - grid xfine - grid lebedev H 350 18 I 350 18 + grid huge + tolerances acccoul 15 xc b3lyp end diff --git a/QA/tests/hi_zora_sf/hi_zora_sf.out b/QA/tests/hi_zora_sf/hi_zora_sf.out index 66a7b7e3af..734edfb963 100644 --- a/QA/tests/hi_zora_sf/hi_zora_sf.out +++ b/QA/tests/hi_zora_sf/hi_zora_sf.out @@ -1,6 +1,5 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/hi_zora_sf/hi_zora_sf.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = /home/edo/park/nwchem.git/QA/tests/hi_zora_sf/hi_zora_sf.nw + ============================== echo of input deck ============================== @@ -17,12 +16,11 @@ basis spherical end set dft:no_prune T -set dft:job_grid_acc 1d-20 set dft:tol_rho 1d-30 dft - grid xfine - grid lebedev H 350 18 I 350 18 + grid huge + tolerances acccoul 15 xc b3lyp end @@ -37,26 +35,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2022 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 -------------- @@ -72,21 +70,21 @@ task dft Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Sat Oct 22 18:01:17 2022 + hostname = lagrange + program = /home/edo/actions-runner/_work/nwchem/nwchem/.cachedir/binaries/LINUX64/nwchem_x86_64_all-python-xtb_intel_ifx + date = Sun Feb 5 14:48:23 2023 - compiled = Sat_Oct_22_17:54:05_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4191-g39d87d64de + compiled = Sun_Feb_05_00:21:00_2023 + source = /home/edo/actions-runner/_work/nwchem/nwchem + nwchem branch = 7.2.0 + nwchem revision = N/A ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/hi_zora_sf/hi_zora_sf.nw + input = /home/edo/park/nwchem.git/QA/tests/hi_zora_sf/hi_zora_sf.nw prefix = hi_zora_sf. data base = ./hi_zora_sf.db status = startup - nproc = 3 + nproc = 1 time left = -1s @@ -94,51 +92,51 @@ task dft Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 142397592 doubles = 1086.4 Mbytes + stack = 142397593 doubles = 1086.4 Mbytes + global = 81370055 doubles = 620.8 Mbytes (distinct from heap & stack) + total = 366165240 doubles = 2793.6 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ORDER OF PRIMARY AXIS IS BEING SET TO 4 C4V symmetry detected - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 0.00000000 0.00000000 -1.60505974 2 I 53.0000 0.00000000 0.00000000 0.03028415 - + Atomic Mass ----------- - + H 1.007825 I 126.900400 - + Effective nuclear repulsion energy (a.u.) 17.1501507227 @@ -147,27 +145,27 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + XYZ format geometry ------------------- 2 geometry H 0.00000000 0.00000000 -1.60505974 I 0.00000000 0.00000000 0.03028415 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -180,6 +178,11 @@ task dft + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: < + /usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/> + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (spherical) @@ -189,24 +192,24 @@ task dft * DZVP (DFT Orbital) on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 5.09991780E+01 0.009661 + 1 S 5.09991780E+01 0.009660 1 S 7.48321810E+00 0.073729 1 S 1.77746760E+00 0.295858 1 S 5.19329500E-01 0.715905 - + 2 S 1.54110000E-01 1.000000 - + I (Iodine) ---------- Exponent Coefficients @@ -217,55 +220,55 @@ task dft 1 S 2.63840810E+03 -0.216294 1 S 8.58774400E+02 -0.462395 1 S 2.96302520E+02 -0.384842 - + 2 S 5.61837220E+02 0.114228 2 S 6.90401460E+01 -0.632291 2 S 2.99806350E+01 -0.442018 - + 3 S 5.48696840E+01 -0.270799 3 S 9.99545850E+00 0.842647 3 S 4.58886780E+00 0.309166 - + 4 S 9.12082560E+00 -0.341022 4 S 2.11967870E+00 0.810065 4 S 9.70892500E-01 0.396754 - + 5 S 1.58799650E+00 0.262971 5 S 2.95335600E-01 -0.751041 - + 6 S 1.16401600E-01 1.000000 - + 7 P 4.08945540E+03 -0.007237 7 P 9.67033590E+02 -0.055839 7 P 3.09442130E+02 -0.234024 7 P 1.12458860E+02 -0.504702 7 P 4.31185900E+01 -0.365963 - + 8 P 1.64646200E+02 -0.025233 8 P 2.07365830E+01 0.494419 8 P 8.15583040E+00 0.574146 - - 9 P 3.71048720E+00 0.429996 + + 9 P 3.71048720E+00 0.429995 9 P 1.62499900E+00 0.526237 9 P 7.14621600E-01 0.123406 - + 10 P 4.62819300E-01 0.353725 10 P 1.86431200E-01 0.535583 - + 11 P 7.14835000E-02 1.000000 - + 12 D 4.17503240E+02 -0.012725 12 D 1.23614830E+02 -0.091521 12 D 4.57790390E+01 -0.307099 12 D 1.83916630E+01 -0.499640 12 D 7.42179320E+00 -0.308307 - - 13 D 6.27385860E+00 -0.259301 - 13 D 2.35941460E+00 -0.565077 + + 13 D 6.27385860E+00 -0.259300 + 13 D 2.35941460E+00 -0.565076 13 D 8.37796600E-01 -0.352369 - + 14 D 2.44000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -288,17 +291,15 @@ task dft Symmetry analysis of basis -------------------------- - + a1 16 a2 0 b1 3 b2 3 e 16 - + Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. - + General Information ------------------- SCF calculation type: DFT @@ -316,7 +317,7 @@ task dft Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -325,20 +326,20 @@ task dft Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: huge Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 350 11.0 1454 - I 1.40 350 11.0 1454 + H 0.35 300 9.0 1202 + I 1.40 950 8.0 1454 Grid pruning is: off - Number of quadrature shells: 700 + Number of quadrature shells: 1250 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -353,54 +354,48 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-15 dft: using ZORA - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6917.62689802 Performing ZORA calculations ---------------------------- - + Read atomic ZORA corrections from ./hi_zora_sf.zora_sf dft_zora_read: failed to open./hi_zora_sf.zora_sf Generating atomic ZORA corrections ---------------------------------- - + In dft_scf:: zora:Knucl= F Grid_pts file = ./hi_zora_sf.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 123 Max. recs in file = 337750284 + Max. records in memory = 652 Max. recs in file = ********* - Grid integrated density: 54.000002671211 - Requested integration accuracy: 0.10E-19 + Grid integrated density: 54.000001680733 + Requested integration accuracy: 0.10E-09 Wrote atomic ZORA corrections to ./hi_zora_sf.zora_sf - + Superposition of Atomic Density Guess ------------------------------------- - - integer size is 8 - logical size is 8 - integer size is 8 - logical size is 8 - integer size is 8 - logical size is 8 + Sum of atomic energies: -6917.62689802 - + Non-variational initial energy ------------------------------ @@ -409,11 +404,11 @@ task dft 2-e energy = 2606.478012 HOMO = -0.354134 LUMO = 0.045710 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated @@ -422,11 +417,11 @@ task dft !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 5 e - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 e 9 e 10 a1 11 e 12 e 13 b2 14 b1 15 a1 @@ -435,59 +430,63 @@ task dft 26 e 27 e 28 a1 29 a1 30 e 31 e 32 e 33 e 34 a1 35 b1 36 b2 37 a1 - + WARNING: movecs_in_org=atomic not equal to movecs_in=./hi_zora_sf.movecs - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 - Grid integrated density: 54.000007687513 - Requested integration accuracy: 0.10E-19 + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 + Grid integrated density: 54.000026270581 + Requested integration accuracy: 0.10E-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 18 - Stack Space remaining (MW): 26.21 26211156 + Heap Space remaining (MW): 77.49 77493400 + Stack Space remaining (MW): 142.39 142394348 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7171.6522278829 -7.19D+03 3.30D-02 5.55D+01 2.2 - Grid integrated density: 54.000007442045 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -7171.7136000306 -6.14D-02 1.36D-02 4.76D-02 2.7 - Grid integrated density: 54.000007530345 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -7171.7161252892 -2.53D-03 6.08D-03 3.32D-02 3.3 - Grid integrated density: 54.000002632156 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -7171.7235514519 -7.43D-03 1.25D-03 5.55D-04 3.8 - Grid integrated density: 54.000002631702 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -7171.7236626321 -1.11D-04 1.58D-04 8.86D-06 4.3 - Grid integrated density: 54.000002631829 - Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 1 -7171.6522406634 -7.19D+03 3.30D-02 5.55D+01 15.8 + Grid integrated density: 54.000025715241 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 2 -7171.7136127177 -6.14D-02 1.36D-02 4.76D-02 18.4 + Grid integrated density: 54.000025799242 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 3 -7171.7161381770 -2.53D-03 6.08D-03 3.32D-02 21.1 + Grid integrated density: 54.000001601504 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 4 -7171.7235509887 -7.41D-03 1.25D-03 5.55D-04 24.0 + Grid integrated density: 54.000001597326 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 5 -7171.7236621696 -1.11D-04 1.58D-04 8.85D-06 26.8 + Grid integrated density: 54.000001597900 + Requested integration accuracy: 0.10E-09 Resetting Diis - d= 0,ls=0.0,diis 6 -7171.7236645942 -1.96D-06 8.20D-06 4.30D-08 4.8 - Grid integrated density: 54.000002631825 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -7171.7236646036 -9.37D-09 1.16D-06 1.48D-10 5.3 + d= 0,ls=0.0,diis 6 -7171.7236641309 -1.96D-06 8.20D-06 4.34D-08 29.7 + Grid integrated density: 54.000001597877 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 7 -7171.7236641403 -9.45D-09 1.17D-06 1.49D-10 32.7 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -7171.723664603589 - One electron energy = -9799.402424549191 - Coulomb energy = 2787.495892718228 - Exchange-Corr. energy = -176.967283495350 + Total DFT energy = -7171.723664140316 + One electron energy = -9799.402412509049 + Coulomb energy = 2787.495880359982 + Exchange-Corr. energy = -176.967282713972 Nuclear repulsion energy = 17.150150722723 - Scaling correction = 91.841187977216 + Scaling correction = 91.841189266695 - Numeric. integr. density = 54.000002631825 - - Total iterative time = 3.6s + Numeric. integr. density = 54.000001597877 + Total iterative time = 19.9s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 @@ -495,165 +494,163 @@ task dft b1 2.0 2.0 b2 2.0 2.0 e 12.0 12.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.209112D+03 Symmetry=a1 - MO Center= -5.4D-26, -7.5D-26, 3.0D-02, r^2= 3.0D-04 + MO Center= -5.5D-26, -7.5D-26, 3.0D-02, r^2= 3.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.006872 2 I s - + Vector 2 Occ=2.000000D+00 E=-1.872636D+02 Symmetry=a1 - MO Center= 8.2D-17, 1.4D-16, 3.0D-02, r^2= 4.8D-03 + MO Center= 1.1D-16, 1.1D-16, 3.0D-02, r^2= 4.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.075722 2 I s 3 -0.333566 2 I s 5 0.041655 2 I s - + Vector 3 Occ=2.000000D+00 E=-1.708518D+02 Symmetry=a1 - MO Center= 7.7D-17, 1.4D-16, 3.0D-02, r^2= 3.6D-03 + MO Center= 1.1D-16, 1.1D-16, 3.0D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.000481 2 I pz - + Vector 4 Occ=2.000000D+00 E=-1.708501D+02 Symmetry=e - MO Center= -6.5D-19, 1.8D-19, 3.0D-02, r^2= 3.6D-03 + MO Center= -2.1D-17, 2.1D-17, 3.0D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.872387 2 I px 10 -0.489794 2 I py - - Vector 5 Occ=2.000000D+00 E=-1.708501D+02 Symmetry=e - MO Center= -1.7D-16, -2.9D-16, 3.0D-02, r^2= 3.6D-03 + 9 0.711964 2 I px 10 -0.702897 2 I py + + Vector 5 Occ=2.000000D+00 E=-1.708502D+02 Symmetry=e + MO Center= -2.2D-16, -2.2D-16, 3.0D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.872387 2 I py 9 0.489794 2 I px - + 10 0.711964 2 I py 9 0.702897 2 I px + Vector 6 Occ=2.000000D+00 E=-3.803126D+01 Symmetry=a1 - MO Center= -6.6D-18, 3.1D-17, 3.0D-02, r^2= 3.3D-02 + MO Center= 3.9D-18, -3.3D-19, 3.0D-02, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.161669 2 I s 4 0.537952 2 I s 3 -0.138713 2 I s 6 -0.051334 2 I s 7 -0.032341 2 I s - + Vector 7 Occ=2.000000D+00 E=-3.247400D+01 Symmetry=a1 - MO Center= -2.3D-17, -1.0D-17, 3.0D-02, r^2= 3.2D-02 + MO Center= -2.4D-17, -1.2D-17, 3.0D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.094460 2 I pz 11 0.459329 2 I pz - - Vector 8 Occ=2.000000D+00 E=-3.245834D+01 Symmetry=e - MO Center= -3.2D-16, -3.7D-16, 3.0D-02, r^2= 3.2D-02 + + Vector 8 Occ=2.000000D+00 E=-3.248103D+01 Symmetry=e + MO Center= 9.5D-17, -2.9D-17, 3.0D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.039105 2 I px 9 0.436090 2 I px - 13 0.343756 2 I py 10 0.144267 2 I py - - Vector 9 Occ=2.000000D+00 E=-3.247868D+01 Symmetry=e - MO Center= -2.0D-17, -2.3D-16, 3.0D-02, r^2= 3.2D-02 + 12 0.863445 2 I px 13 -0.672586 2 I py + 9 0.362369 2 I px 10 -0.282269 2 I py + + Vector 9 Occ=2.000000D+00 E=-3.245599D+01 Symmetry=e + MO Center= -5.9D-16, -7.5D-16, 3.0D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.039105 2 I py 10 0.436090 2 I py - 12 -0.343756 2 I px 9 -0.144267 2 I px - + 13 0.863445 2 I py 12 0.672586 2 I px + 10 0.362369 2 I py 9 0.282269 2 I px + Vector 10 Occ=2.000000D+00 E=-2.320169D+01 Symmetry=a1 - MO Center= 1.8D-17, -7.2D-18, 3.0D-02, r^2= 2.7D-02 + MO Center= 9.1D-16, 1.1D-15, 3.0D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.995077 2 I d 0 - - Vector 11 Occ=2.000000D+00 E=-2.320864D+01 Symmetry=e - MO Center= -1.3D-18, -1.4D-17, 3.0D-02, r^2= 2.7D-02 + + Vector 11 Occ=2.000000D+00 E=-2.319576D+01 Symmetry=e + MO Center= 1.4D-17, -2.2D-16, 3.0D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.976901 2 I d 1 25 0.189496 2 I d -1 - - Vector 12 Occ=2.000000D+00 E=-2.319226D+01 Symmetry=e - MO Center= 8.2D-17, -9.3D-19, 3.0D-02, r^2= 2.7D-02 + 25 0.995042 2 I d -1 + + Vector 12 Occ=2.000000D+00 E=-2.320514D+01 Symmetry=e + MO Center= 1.4D-16, -1.3D-17, 3.0D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.976901 2 I d -1 27 -0.189496 2 I d 1 - - Vector 13 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b1 - MO Center= 2.5D-16, 1.7D-16, 3.0D-02, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.995134 2 I d 2 - - Vector 14 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b2 - MO Center= 3.6D-17, 4.3D-16, 3.0D-02, r^2= 2.7D-02 + 27 0.995042 2 I d 1 + + Vector 13 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b2 + MO Center= -2.8D-17, 7.3D-17, 3.0D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.995134 2 I d -2 - - Vector 15 Occ=2.000000D+00 E=-6.765316D+00 Symmetry=a1 - MO Center= 7.3D-18, 8.1D-18, 2.7D-02, r^2= 1.8D-01 + + Vector 14 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b1 + MO Center= -1.5D-16, 2.0D-16, 3.0D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.995134 2 I d 2 + + Vector 15 Occ=2.000000D+00 E=-6.765317D+00 Symmetry=a1 + MO Center= -3.4D-16, -4.4D-16, 2.7D-02, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.205837 2 I s 5 -0.694305 2 I s 4 -0.241267 2 I s 7 0.071626 2 I s 3 0.060314 2 I s 8 0.048040 2 I s - + Vector 16 Occ=2.000000D+00 E=-4.953469D+00 Symmetry=a1 - MO Center= -1.1D-16, -4.9D-17, 3.1D-02, r^2= 2.0D-01 + MO Center= -1.1D-16, -4.5D-17, 3.1D-02, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.196536 2 I pz 14 -0.702359 2 I pz 11 -0.195320 2 I pz 20 -0.032116 2 I pz - - Vector 17 Occ=2.000000D+00 E=-4.936861D+00 Symmetry=e - MO Center= 3.6D-17, -2.6D-16, 2.9D-02, r^2= 2.0D-01 + + Vector 17 Occ=2.000000D+00 E=-4.936811D+00 Symmetry=e + MO Center= 9.1D-18, 1.2D-16, 2.9D-02, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.196429 2 I px 12 -0.702185 2 I px - 9 -0.195258 2 I px 18 -0.032701 2 I px - 16 -0.031836 2 I py - - Vector 18 Occ=2.000000D+00 E=-4.937074D+00 Symmetry=e - MO Center= 1.8D-16, -2.9D-16, 2.9D-02, r^2= 2.0D-01 + 15 1.196832 2 I px 12 -0.702421 2 I px + 9 -0.195324 2 I px 18 -0.032712 2 I px + + Vector 18 Occ=2.000000D+00 E=-4.937123D+00 Symmetry=e + MO Center= -5.5D-16, -4.3D-16, 2.9D-02, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.196429 2 I py 13 -0.702185 2 I py - 10 -0.195258 2 I py 19 -0.032701 2 I py - 15 0.031836 2 I px - + 16 1.196832 2 I py 13 -0.702421 2 I py + 10 -0.195324 2 I py 19 -0.032712 2 I py + Vector 19 Occ=2.000000D+00 E=-2.032163D+00 Symmetry=a1 - MO Center= -2.0D-17, 2.9D-17, 3.0D-02, r^2= 2.8D-01 + MO Center= 4.5D-18, 2.4D-17, 3.0D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.074020 2 I d 0 26 -0.412773 2 I d 0 - - Vector 20 Occ=2.000000D+00 E=-2.025831D+00 Symmetry=e - MO Center= 2.0D-16, 1.0D-16, 3.1D-02, r^2= 2.8D-01 + + Vector 20 Occ=2.000000D+00 E=-2.026003D+00 Symmetry=e + MO Center= -7.4D-18, 2.2D-16, 3.1D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.022083 2 I d -1 25 -0.392807 2 I d -1 - 32 -0.330777 2 I d 1 27 0.127124 2 I d 1 - - Vector 21 Occ=2.000000D+00 E=-2.026107D+00 Symmetry=e - MO Center= -2.8D-15, 1.1D-15, 3.1D-02, r^2= 2.8D-01 + 30 1.072320 2 I d -1 25 -0.412114 2 I d -1 + 32 0.064780 2 I d 1 + + Vector 21 Occ=2.000000D+00 E=-2.025936D+00 Symmetry=e + MO Center= -1.9D-16, 1.3D-16, 3.1D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.022083 2 I d 1 27 -0.392807 2 I d 1 - 30 0.330777 2 I d -1 25 -0.127124 2 I d -1 - + 32 1.072320 2 I d 1 27 -0.412114 2 I d 1 + 30 -0.064780 2 I d -1 + Vector 22 Occ=2.000000D+00 E=-2.012001D+00 Symmetry=b2 - MO Center= -3.1D-16, 9.2D-17, 3.0D-02, r^2= 2.8D-01 + MO Center= 5.4D-16, -2.2D-16, 3.0D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.074623 2 I d -2 24 -0.412931 2 I d -2 - + Vector 23 Occ=2.000000D+00 E=-2.012001D+00 Symmetry=b1 - MO Center= -2.4D-16, 2.4D-16, 3.0D-02, r^2= 2.8D-01 + MO Center= 2.8D-16, 2.1D-16, 3.0D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.074623 2 I d 2 28 -0.412931 2 I d 2 - - Vector 24 Occ=2.000000D+00 E=-6.992607D-01 Symmetry=a1 - MO Center= -4.1D-15, -9.1D-16, -2.6D-01, r^2= 1.3D+00 + + Vector 24 Occ=2.000000D+00 E=-6.992608D-01 Symmetry=a1 + MO Center= -3.7D-18, 1.3D-18, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.730891 2 I s 6 0.528782 2 I s @@ -661,131 +658,127 @@ task dft 1 -0.143575 1 H s 20 0.115568 2 I pz 4 -0.078479 2 I s 17 -0.069267 2 I pz 2 -0.046340 1 H s 36 -0.039444 2 I d 0 - + Vector 25 Occ=2.000000D+00 E=-4.151572D-01 Symmetry=a1 - MO Center= -2.4D-14, 4.0D-15, -3.7D-01, r^2= 2.1D+00 + MO Center= -2.5D-16, -1.4D-16, -3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.678431 2 I pz 17 -0.391026 2 I pz - 1 -0.300814 1 H s 7 -0.258016 2 I s + 1 -0.300814 1 H s 7 -0.258015 2 I s 2 -0.224500 1 H s 8 0.184830 2 I s 6 -0.174861 2 I s 14 0.171387 2 I pz 5 0.079464 2 I s 23 0.071285 2 I pz - - Vector 26 Occ=2.000000D+00 E=-2.818567D-01 Symmetry=e - MO Center= 3.2D-14, 1.6D-14, 4.1D-03, r^2= 2.0D+00 + + Vector 26 Occ=2.000000D+00 E=-2.818610D-01 Symmetry=e + MO Center= 4.2D-15, 3.3D-15, 4.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.803139 2 I px 19 0.467708 2 I py - 15 -0.439769 2 I px 16 -0.256100 2 I py - 21 0.205278 2 I px 12 0.191056 2 I px - 22 0.119544 2 I py 13 0.111261 2 I py - 9 0.049421 2 I px 10 0.028780 2 I py - - Vector 27 Occ=2.000000D+00 E=-2.818678D-01 Symmetry=e - MO Center= 7.1D-15, -1.7D-14, 4.1D-03, r^2= 2.0D+00 + 18 0.929279 2 I px 15 -0.508839 2 I px + 21 0.237519 2 I px 12 0.221063 2 I px + 9 0.057183 2 I px + + Vector 27 Occ=2.000000D+00 E=-2.818635D-01 Symmetry=e + MO Center= 1.7D-15, 1.2D-15, 4.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.803139 2 I py 18 -0.467708 2 I px - 16 -0.439769 2 I py 15 0.256100 2 I px - 22 0.205278 2 I py 13 0.191056 2 I py - 21 -0.119544 2 I px 12 -0.111261 2 I px - 10 0.049421 2 I py 9 -0.028780 2 I px - - Vector 28 Occ=0.000000D+00 E=-3.558129D-02 Symmetry=a1 - MO Center= 6.8D-15, -2.1D-15, -4.6D-01, r^2= 3.2D+00 + 19 0.929279 2 I py 16 -0.508839 2 I py + 22 0.237519 2 I py 13 0.221063 2 I py + 10 0.057183 2 I py + + Vector 28 Occ=0.000000D+00 E=-3.558126D-02 Symmetry=a1 + MO Center= -1.5D-16, -8.6D-17, -4.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.063031 1 H s 20 0.750197 2 I pz - 23 0.562601 2 I pz 8 -0.397260 2 I s + 23 0.562602 2 I pz 8 -0.397260 2 I s 17 -0.349368 2 I pz 1 0.285529 1 H s 7 0.265605 2 I s 6 0.153286 2 I s 14 0.148532 2 I pz 36 0.133630 2 I d 0 - + Vector 29 Occ=0.000000D+00 E= 1.508964D-01 Symmetry=a1 - MO Center= 1.6D-14, -1.1D-15, 1.9D-01, r^2= 5.8D+00 + MO Center= 3.4D-16, 7.5D-17, 1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.430640 2 I pz 20 -1.123102 2 I pz + 23 1.430639 2 I pz 20 -1.123102 2 I pz 17 0.416648 2 I pz 8 -0.244296 2 I s - 2 0.182480 1 H s 14 -0.172214 2 I pz - 7 -0.126387 2 I s 36 0.092914 2 I d 0 + 2 0.182479 1 H s 14 -0.172214 2 I pz + 7 -0.126386 2 I s 36 0.092914 2 I d 0 1 0.044465 1 H s 31 0.044304 2 I d 0 - - Vector 30 Occ=0.000000D+00 E= 1.809620D-01 Symmetry=e - MO Center= 1.1D-15, -3.2D-15, 2.9D-02, r^2= 5.7D+00 + + Vector 30 Occ=0.000000D+00 E= 1.809621D-01 Symmetry=e + MO Center= -2.0D-15, -1.5D-15, 2.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.335427 2 I py 19 -1.198086 2 I py - 16 0.448101 2 I py 13 -0.185272 2 I py - 10 -0.047366 2 I py - - Vector 31 Occ=0.000000D+00 E= 1.809620D-01 Symmetry=e - MO Center= 9.4D-15, -1.4D-16, 2.9D-02, r^2= 5.7D+00 + 22 1.335463 2 I py 19 -1.198119 2 I py + 16 0.448113 2 I py 13 -0.185277 2 I py + 10 -0.047367 2 I py + + Vector 31 Occ=0.000000D+00 E= 1.809621D-01 Symmetry=e + MO Center= 9.4D-16, -1.6D-15, 2.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.335427 2 I px 18 -1.198086 2 I px - 15 0.448101 2 I px 12 -0.185272 2 I px - 9 -0.047366 2 I px - - Vector 32 Occ=0.000000D+00 E= 2.673693D-01 Symmetry=a1 - MO Center= -3.9D-14, -6.3D-16, 1.4D-01, r^2= 3.1D+00 + 21 1.335463 2 I px 18 -1.198119 2 I px + 15 0.448113 2 I px 12 -0.185277 2 I px + 9 -0.047367 2 I px + + Vector 32 Occ=0.000000D+00 E= 2.673692D-01 Symmetry=a1 + MO Center= -4.3D-17, -9.1D-17, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.766584 2 I s 8 1.748581 2 I s - 36 -0.479187 2 I d 0 5 -0.268780 2 I s - 2 0.240931 1 H s 23 0.223672 2 I pz + 36 -0.479188 2 I d 0 5 -0.268780 2 I s + 2 0.240931 1 H s 23 0.223671 2 I pz 20 -0.163671 2 I pz 31 -0.159942 2 I d 0 1 -0.149630 1 H s 6 0.097461 2 I s - - Vector 33 Occ=0.000000D+00 E= 2.917493D-01 Symmetry=e - MO Center= 6.8D-17, -8.1D-17, 5.8D-02, r^2= 2.1D+00 + + Vector 33 Occ=0.000000D+00 E= 2.917492D-01 Symmetry=e + MO Center= -2.5D-17, 5.0D-17, 5.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.047554 2 I d 1 32 0.349976 2 I d 1 - 27 -0.120604 2 I d 1 35 0.029696 2 I d -1 - - Vector 34 Occ=0.000000D+00 E= 2.917493D-01 Symmetry=e - MO Center= -1.3D-16, -5.1D-15, 5.8D-02, r^2= 2.1D+00 + 37 1.047729 2 I d 1 32 0.350035 2 I d 1 + 27 -0.120624 2 I d 1 + + Vector 34 Occ=0.000000D+00 E= 2.917492D-01 Symmetry=e + MO Center= -1.5D-16, -4.2D-18, 5.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.047554 2 I d -1 30 0.349976 2 I d -1 - 25 -0.120604 2 I d -1 37 -0.029696 2 I d 1 - - Vector 35 Occ=0.000000D+00 E= 3.195392D-01 Symmetry=b1 - MO Center= -2.8D-16, 7.1D-15, 3.0D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.048270 2 I d 2 33 0.349193 2 I d 2 - 28 -0.120283 2 I d 2 - - Vector 36 Occ=0.000000D+00 E= 3.195393D-01 Symmetry=b2 - MO Center= -1.8D-15, -5.1D-17, 3.0D-02, r^2= 2.1D+00 + 35 1.047729 2 I d -1 30 0.350035 2 I d -1 + 25 -0.120624 2 I d -1 + + Vector 35 Occ=0.000000D+00 E= 3.195391D-01 Symmetry=b2 + MO Center= 4.3D-16, -1.8D-15, 3.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.048270 2 I d -2 29 0.349193 2 I d -2 24 -0.120283 2 I d -2 - + + Vector 36 Occ=0.000000D+00 E= 3.195391D-01 Symmetry=b1 + MO Center= -5.0D-15, 4.5D-16, 3.0D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.048270 2 I d 2 33 0.349193 2 I d 2 + 28 -0.120283 2 I d 2 + Vector 37 Occ=0.000000D+00 E= 4.748781D-01 Symmetry=a1 - MO Center= 5.1D-15, 8.9D-16, -3.7D-01, r^2= 4.0D+00 + MO Center= 3.0D-17, 5.8D-17, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.355911 2 I s 2 -2.006108 1 H s 7 1.380757 2 I s 36 1.134585 2 I d 0 - 23 -1.108753 2 I pz 31 0.289701 2 I d 0 + 23 -1.108753 2 I pz 31 0.289700 2 I d 0 5 -0.184866 2 I s 1 0.148305 1 H s 20 -0.138794 2 I pz 26 -0.098674 2 I d 0 - - Vector 38 Occ=0.000000D+00 E= 8.165606D-01 Symmetry=a1 - MO Center= -4.4D-15, 9.3D-16, -1.3D+00, r^2= 2.0D+00 + + Vector 38 Occ=0.000000D+00 E= 8.165607D-01 Symmetry=a1 + MO Center= 3.1D-17, 2.9D-17, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.393808 1 H s 2 -1.386097 1 H s - 36 -0.473621 2 I d 0 8 0.465498 2 I s + 36 -0.473621 2 I d 0 8 0.465499 2 I s 23 -0.391823 2 I pz 20 0.211615 2 I pz - 31 -0.142551 2 I d 0 17 -0.138716 2 I pz + 31 -0.142550 2 I d 0 17 -0.138716 2 I pz 7 0.129353 2 I s 14 0.059088 2 I pz - + center of mass -------------- @@ -796,45 +789,45 @@ task dft 9.549167316130 0.000000000000 0.000000000000 0.000000000000 9.549167316130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -27.000000 -27.000000 54.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.260799 -0.130399 -0.130399 0.000000 - - 2 2 0 0 -22.137639 -11.068819 -11.068819 0.000000 + + 2 2 0 0 -22.137641 -11.068821 -11.068821 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -22.137639 -11.068819 -11.068819 0.000000 + 2 0 2 0 -22.137641 -11.068821 -11.068821 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -18.126481 -13.749949 -13.749949 9.373418 - - - Task times cpu: 5.3s wall: 5.3s - + 2 0 0 2 -18.126482 -13.749950 -13.749950 9.373418 + + Task times cpu: 28.5s wall: 32.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision sf 1(38,38), handle: -987 MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 85, address 0x12f0b9e28: +heap block 'gridpts', handle 108, address 0x1471e068: type of elements: double precision - number of elements: 33554432 - address of client space: 0x12f0b9e80 - index for client space: 42091381 - total number of bytes: 268435552 + number of elements: 56883868 + address of client space: 0x1471e0c0 + index for client space: 9206901 + total number of bytes: 455071040 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -843,17 +836,17 @@ MA usage statistics: ---- ----- current number of blocks 1 0 maximum number of blocks 23 64 - current total bytes 268435552 0 - maximum total bytes 280591032 22534568 - maximum total K-bytes 280592 22535 - maximum total M-bytes 281 23 - - + current total bytes 455071040 0 + maximum total bytes 519233528 22534696 + maximum total K-bytes 519234 22535 + maximum total M-bytes 520 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -879,7 +872,7 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, @@ -902,7 +895,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 5.4s wall: 5.4s - 0 freed nb_state ptr 0x613000005d00 - 1 freed nb_state ptr 0x613000005d00 - 2 freed nb_state ptr 0x613000005d00 + Total times cpu: 29.2s wall: 32.9s