diff --git a/QA/tests/carbon-frac-so/carbon-frac-so.nw b/QA/tests/carbon-frac-so/carbon-frac-so.nw index 62d2202ad2..740ce20128 100644 --- a/QA/tests/carbon-frac-so/carbon-frac-so.nw +++ b/QA/tests/carbon-frac-so/carbon-frac-so.nw @@ -24,7 +24,7 @@ dft end relativistic - zora + zora on end task sodft energy diff --git a/QA/tests/carbon-frac-so/carbon-frac-so.out b/QA/tests/carbon-frac-so/carbon-frac-so.out index d0ce1bc09c..ea2c87524c 100644 --- a/QA/tests/carbon-frac-so/carbon-frac-so.out +++ b/QA/tests/carbon-frac-so/carbon-frac-so.out @@ -1,4 +1,4 @@ - argument 1 = carbon-frac-so.nw + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw @@ -29,7 +29,7 @@ dft end relativistic - zora + zora on end task sodft energy @@ -43,15 +43,15 @@ task sodft energy - Northwest Computational Chemistry Package (NWChem) 6.3 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2013 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -76,20 +76,21 @@ task sodft energy Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Wed Apr 23 12:14:10 2014 + hostname = WD86392 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Sat Mar 25 00:04:05 2023 - compiled = Tue_Apr_22_14:35:59_2014 - source = /home/niri/nwchem/nwchem-tddft-grad-merge - nwchem branch = Development - nwchem revision = 25498 - ga revision = 10472 - input = carbon-frac-so.nw + compiled = Sat_Mar_25_00:03:14_2023 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = bca010ea + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw prefix = carbon-frac-so. data base = ./carbon-frac-so.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -97,10 +98,10 @@ task sodft energy Memory information ------------------ - heap = 4194298 doubles = 32.0 Mbytes - stack = 4194303 doubles = 32.0 Mbytes + heap = 4194300 doubles = 32.0 Mbytes + stack = 4194305 doubles = 32.0 Mbytes global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) - total = 16777209 doubles = 128.0 Mbytes + total = 16777213 doubles = 128.0 Mbytes verify = yes hardfail = no @@ -156,9 +157,6 @@ task sodft energy geometry C 0.00000000 0.00000000 0.00000000 - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -210,8 +208,6 @@ task sodft energy C 6-31G 5 9 3s2p - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting Summary of "ao basis" -> "ao basis" (cartesian) @@ -234,13 +230,13 @@ task sodft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -267,23 +263,23 @@ task sodft energy 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 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 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-10 + Schwarz screening/accCoul: 1.00D-10 Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- @@ -307,7 +303,7 @@ task sodft energy Grid_pts file = ./carbon-frac-so.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 1976 + Max. records in memory = 9 Max. recs in file = 1697378 Wrote atomic ZORA corrections to ./carbon-frac-so.zora_so @@ -327,189 +323,223 @@ task sodft energy HOMO = -0.057689 LUMO = -0.057689 - frac. electrons 5.80000000000000 vs 6 + frac. electrons 5.7999999999999989 vs 6 tr(P*S): 0.5800000E+01 - Time prior to 1st pass: 0.6 + Time prior to 1st pass: 0.2 tr(P*S): 0.5800000E+01 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.16 4156442 - Stack Space remaining (MW): 4.19 4193204 + Heap Space remaining (MW): 4.08 4082724 + Stack Space remaining (MW): 4.19 4193244 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -37.6250568339 -3.76D+01 1.79D-02 2.48D-02 0.6 + d= 0,ls=0.0,diis 1 -37.6250568656 -3.76D+01 1.79D-02 2.48D-02 0.2 1.79D-02 2.48D-02 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6421700430 -1.71D-02 4.24D-03 5.27D-03 0.7 + d= 0,ls=0.5,diis 2 -37.6421700747 -1.71D-02 4.24D-03 5.27D-03 0.2 4.24D-03 5.27D-03 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 3 -37.6451921975 -3.02D-03 1.45D-03 6.24D-04 0.8 + d= 0,ls=0.5,diis 3 -37.6451922292 -3.02D-03 1.45D-03 6.24D-04 0.2 1.45D-03 6.24D-04 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 4 -37.6456146342 -4.22D-04 4.74D-04 7.63D-05 0.8 + d= 0,ls=0.5,diis 4 -37.6456146659 -4.22D-04 4.74D-04 7.63D-05 0.2 4.74D-04 7.63D-05 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 5 -37.6456749242 -6.03D-05 1.72D-04 1.05D-05 0.9 + d= 0,ls=0.5,diis 5 -37.6456749242 -6.03D-05 1.72D-04 1.05D-05 0.2 1.72D-04 1.05D-05 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 6 -37.6456843334 -9.41D-06 6.51D-05 1.54D-06 0.9 + d= 0,ls=0.5,diis 6 -37.6456843334 -9.41D-06 6.51D-05 1.54D-06 0.3 6.51D-05 1.54D-06 Singularity in Pulay matrix. Error and Fock matrices removed. tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 7 -37.6456858388 -1.51D-06 2.55D-05 2.33D-07 1.0 + d= 0,ls=0.5,diis 7 -37.6456858388 -1.51D-06 2.55D-05 2.33D-07 0.3 2.55D-05 2.33D-07 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 8 -37.6456860838 -2.45D-07 1.02D-05 3.64D-08 1.0 + d= 0,ls=0.5,diis 8 -37.6456860838 -2.45D-07 1.02D-05 3.64D-08 0.3 1.02D-05 3.64D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 9 -37.6456861241 -4.03D-08 4.10D-06 5.82D-09 1.1 + d= 0,ls=0.5,diis 9 -37.6456861241 -4.03D-08 4.10D-06 5.82D-09 0.3 4.10D-06 5.82D-09 + zoraso: enough mem for repl - Total DFT energy = -37.645686130828 - One electron energy = -49.839700217438 - Coulomb energy = 17.152774907349 - Exchange-Corr. energy = -4.958760820740 - Nuclear repulsion energy = 0.000000000000 + Total SO-DFT energy = -37.645686130829 + One electron energy = -49.839700217438 + Coulomb energy = 17.152774907348 + Exchange-Corr. energy = -4.958760820739 + Nuclear repulsion energy = 0.000000000000 - Scaling correction = 0.009027622823 + Scaling correction = 0.009027622823 - Numeric. integr. density = 5.799999590183 + Numeric. integr. density = 5.799999590183 - Total iterative time = 0.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=1.000000D+00 E=-1.049214D+01 - MO Center= -2.9D-16, -3.0D-16, -2.9D-16, r^2= 2.5D-02 + Vector 1 Occ=1.000000D+00 E=-1.049214D+01 + MO Center= -1.6D-18, -2.0D-18, -1.8D-18, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 -0.943241 0.318301 1 C s + 1 -0.995500 0.000000 1 C s 2 -0.027118 -0.000000 1 C s + + Vector 2 Occ=1.000000D+00 E=-1.049214D+01 + MO Center= -5.2D-38, 5.6D-37, 2.0D-37, r^2= 2.5D-33 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.995500 0.000405 1 C s 11 0.027118 0.000011 1 C s Vector 3 Occ=1.000000D+00 E=-6.466583D-01 - MO Center= -2.3D-20, -5.4D-21, -1.7D-20, r^2= 3.9D-08 + MO Center= 3.1D-16, -4.4D-17, 4.6D-17, r^2= 8.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -0.566236 0.000000 1 C s 11 -0.508125 0.000000 1 C s - 10 0.232249 0.000000 1 C s + 6 0.566236 0.000000 1 C s 2 0.508125 -0.000000 1 C s + 1 -0.232249 -0.000000 1 C s Vector 4 Occ=1.000000D+00 E=-6.466583D-01 - MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 8.0D-02 + MO Center= 6.6D-36, -1.9D-35, -3.6D-35, r^2= 6.0D-31 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 -0.178855 -0.537247 1 C s 2 -0.160500 -0.482111 1 C s - 1 0.073360 0.220359 1 C s + 15 0.566184 -0.007688 1 C s 11 0.508078 -0.006899 1 C s + 10 -0.232228 0.003153 1 C s Vector 5 Occ=3.000000D-01 E=-2.398775D-01 - MO Center= 3.7D-14, 5.0D-27, 4.3D-17, r^2= 3.3D-01 + MO Center= -1.2D-16, 5.7D-18, -1.3D-17, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 0.000000 -0.368970 1 C py 3 0.368970 0.000000 1 C px - 14 -0.368970 0.000000 1 C pz 8 0.000000 -0.281079 1 C py - 7 0.281079 0.000000 1 C px 18 -0.281079 0.000000 1 C pz + 3 -0.366227 0.018098 1 C px 4 0.018098 0.366227 1 C py + 14 0.366227 -0.018098 1 C pz 7 -0.278990 0.013787 1 C px + 8 0.013787 0.278990 1 C py 18 0.278990 -0.013787 1 C pz + 12 -0.040960 0.003956 1 C px 13 -0.003956 -0.040960 1 C py + 5 -0.040960 0.003956 1 C pz 16 -0.031203 0.003014 1 C px Vector 6 Occ=3.000000D-01 E=-2.398775D-01 - MO Center= -4.1D-17, 7.6D-27, 1.4D-15, r^2= 1.4D-02 + MO Center= 1.0D-18, -8.8D-19, -8.6D-18, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 0.361213 -0.075256 1 C py 12 -0.075256 -0.361213 1 C px - 5 -0.075256 -0.361213 1 C pz 17 0.275170 -0.057330 1 C py - 16 -0.057330 -0.275170 1 C px 9 -0.057330 -0.275170 1 C pz + 12 0.265113 -0.253308 1 C px 13 0.253308 0.265113 1 C py + 5 0.265113 -0.253308 1 C pz 16 0.201962 -0.192968 1 C px + 17 0.192968 0.201962 1 C py 9 0.201962 -0.192968 1 C pz + 14 0.031053 -0.027001 1 C pz 3 -0.031053 0.027001 1 C px + 4 0.027001 0.031053 1 C py 18 0.023656 -0.020570 1 C pz Vector 7 Occ=3.000000D-01 E=-2.396177D-01 - MO Center= 9.4D-15, 4.1D-15, 2.0D-14, r^2= 1.3D-01 + MO Center= -8.4D-17, 1.9D-17, 4.9D-17, r^2= 4.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 -0.031668 0.496895 1 C py 17 -0.024169 0.379226 1 C py - 12 -0.290347 -0.084619 1 C px 16 -0.221591 -0.064580 1 C px - 5 -0.206547 0.052951 1 C pz 9 -0.157635 0.040412 1 C pz + 4 0.079557 -0.443348 1 C py 3 -0.351603 -0.013689 1 C px + 8 0.060717 -0.338360 1 C py 7 -0.268341 -0.010447 1 C px + 5 0.206790 -0.002893 1 C pz 9 0.157821 -0.002208 1 C pz + 12 -0.146819 0.016069 1 C px 14 0.091745 0.065868 1 C pz + 16 -0.112051 0.012264 1 C px 18 0.070019 0.050270 1 C pz Vector 8 Occ=3.000000D-01 E=-2.396177D-01 - MO Center= 1.4D-14, 2.9D-16, -3.0D-16, r^2= 1.3D-01 + MO Center= -1.2D-16, -1.3D-17, -7.9D-17, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 14 -0.520254 0.000000 1 C pz 18 -0.397054 0.000000 1 C pz - 4 -0.004713 0.288255 1 C py 3 -0.231999 0.004713 1 C px - 8 -0.003597 0.219994 1 C py 7 -0.177060 0.003597 1 C px + 14 0.379838 0.042548 1 C pz 3 0.371334 0.002880 1 C px + 18 0.289889 0.032472 1 C pz 7 0.283399 0.002198 1 C px + 12 -0.242869 0.058210 1 C px 5 0.236950 0.001966 1 C pz + 16 -0.185356 0.044425 1 C px 9 0.180839 0.001500 1 C pz + 13 0.060176 0.005919 1 C py 17 0.045926 0.004517 1 C py Vector 9 Occ=3.000000D-01 E=-2.396177D-01 - MO Center= 5.5D-14, -6.4D-15, 3.5D-14, r^2= 4.7D-01 + MO Center= -6.6D-18, -6.8D-18, -4.3D-18, r^2= 4.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 0.365939 0.042505 1 C px 4 -0.042505 0.333843 1 C py - 12 -0.288270 -0.045061 1 C px 7 0.279282 0.032440 1 C px - 8 -0.032440 0.254787 1 C py 5 0.235748 -0.059084 1 C pz - 16 -0.220006 -0.034390 1 C px 9 0.179922 -0.045092 1 C pz + 13 -0.297207 -0.363166 1 C py 17 -0.226826 -0.277166 1 C py + 12 0.307984 -0.158171 1 C px 16 0.235051 -0.120715 1 C px + 14 0.135697 0.096573 1 C pz 5 0.055182 -0.139035 1 C pz + 18 0.103563 0.073704 1 C pz 9 0.042114 -0.106111 1 C pz + 4 0.087815 -0.050465 1 C py 3 0.085232 0.008759 1 C px Vector 10 Occ=3.000000D-01 E=-2.396177D-01 - MO Center= -1.7D-14, 5.8D-15, 2.7D-14, r^2= 5.8D-01 + MO Center= -9.1D-19, 4.4D-18, 3.1D-18, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 -0.407466 -0.035559 1 C pz 9 -0.310975 -0.027138 1 C pz - 12 0.306022 0.039337 1 C px 3 0.250837 0.087930 1 C px - 4 -0.087930 0.237605 1 C py 16 0.233554 0.030022 1 C px - 7 0.191437 0.067108 1 C px 8 -0.067108 0.181338 1 C py + 5 -0.123483 0.367871 1 C pz 9 -0.094241 0.280757 1 C pz + 14 0.200252 -0.212577 1 C pz 12 0.196647 -0.170711 1 C px + 4 -0.173542 -0.164210 1 C py 18 0.152831 -0.162237 1 C pz + 13 0.197160 -0.073164 1 C py 16 0.150080 -0.130285 1 C px + 8 -0.132446 -0.125324 1 C py 17 0.150471 -0.055839 1 C py Vector 11 Occ=0.000000D+00 E= 9.795197D-01 - MO Center= 5.0D-14, -6.1D-26, -3.5D-13, r^2= 5.9D-01 + MO Center= -2.4D-18, -8.5D-19, -1.3D-16, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.613551 0.174754 1 C pz 17 -0.174754 -0.613551 1 C py - 16 -0.613551 0.174754 1 C px 5 0.569702 -0.162265 1 C pz - 13 0.162265 0.569702 1 C py 12 0.569702 -0.162265 1 C px + 17 -0.293696 -0.572851 1 C py 16 -0.572851 0.293696 1 C px + 9 -0.572851 0.293696 1 C pz 13 0.272706 0.531911 1 C py + 12 0.531911 -0.272706 1 C px 5 0.531911 -0.272706 1 C pz Vector 12 Occ=0.000000D+00 E= 9.795197D-01 - MO Center= -5.1D-13, 1.0D-25, -6.6D-14, r^2= 6.3D-01 + MO Center= -4.5D-15, 3.5D-15, 9.8D-18, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 0.000000 -0.637953 1 C py 18 -0.637953 0.000000 1 C pz - 7 0.637953 0.000000 1 C px 4 0.000000 0.592360 1 C py - 14 0.592360 0.000000 1 C pz 3 -0.592360 0.000000 1 C px + 8 -0.392716 -0.510087 1 C py 7 0.510087 -0.392716 1 C px + 18 -0.510087 0.392716 1 C pz 4 0.364650 0.473633 1 C py + 3 -0.473633 0.364650 1 C px 14 0.473633 -0.364650 1 C pz Vector 13 Occ=0.000000D+00 E= 9.799505D-01 - MO Center= -9.0D-14, -3.7D-14, -1.6D-13, r^2= 1.7D-01 + MO Center= -2.9D-16, 1.3D-16, 2.7D-16, r^2= 6.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.836243 -0.082601 1 C px 12 -0.776863 0.076735 1 C px - 17 0.169668 -0.550342 1 C py 13 -0.157620 0.511263 1 C py - 9 -0.285901 0.252269 1 C pz 5 0.265600 -0.234356 1 C pz - 8 -0.066015 -0.160434 1 C py 7 -0.159654 0.066015 1 C px - 4 0.061328 0.149042 1 C py 3 0.148317 -0.061328 1 C px + 16 -0.806616 -0.002580 1 C px 12 0.749339 0.002397 1 C px + 17 -0.187837 0.673653 1 C py 13 0.174499 -0.625818 1 C py + 9 0.132963 -0.185257 1 C pz 5 -0.123521 0.172102 1 C pz + 7 -0.144024 -0.095714 1 C px 3 0.133797 0.088918 1 C px + 8 0.062678 -0.127206 1 C py 4 -0.058228 0.118173 1 C py Vector 14 Occ=0.000000D+00 E= 9.799505D-01 - MO Center= 7.2D-14, 3.0D-15, -1.3D-13, r^2= 5.6D-01 + MO Center= -5.3D-15, 2.7D-15, 3.3D-16, r^2= 6.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.533907 -0.475501 1 C pz 5 0.495995 0.441736 1 C pz - 17 -0.492904 0.197551 1 C py 13 0.457904 -0.183523 1 C py - 8 0.012155 0.469429 1 C py 4 -0.011292 -0.436096 1 C py - 16 0.336356 -0.017403 1 C px 12 -0.312471 0.016167 1 C px - 7 0.288082 -0.012155 1 C px 3 -0.267625 0.011292 1 C px + 7 0.589610 0.522865 1 C px 3 -0.547743 -0.485737 1 C px + 8 -0.300024 0.642604 1 C py 4 0.278719 -0.596974 1 C py + 18 -0.052994 0.222841 1 C pz 14 0.049231 -0.207018 1 C pz + 17 -0.112192 0.157916 1 C py 13 0.104226 -0.146702 1 C py + 16 -0.121761 0.001841 1 C px 9 -0.036155 -0.114033 1 C pz Vector 15 Occ=0.000000D+00 E= 9.799505D-01 - MO Center= -2.6D-13, -5.1D-14, -2.1D-13, r^2= 3.0D-01 + MO Center= -2.1D-15, 2.7D-15, -2.4D-15, r^2= 5.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 0.067171 0.756032 1 C py 4 -0.062401 -0.702347 1 C py - 17 0.368809 -0.256182 1 C py 13 -0.342620 0.237991 1 C py - 9 0.271730 0.309020 1 C pz 18 -0.408972 0.000000 1 C pz - 5 -0.252435 -0.287077 1 C pz 14 0.379931 0.000000 1 C pz - 7 0.347061 -0.067171 1 C px 3 -0.322416 0.062401 1 C px + 9 0.354408 0.502198 1 C pz 18 0.366991 -0.478922 1 C pz + 5 -0.329242 -0.466537 1 C pz 14 -0.340932 0.444915 1 C pz + 8 -0.399653 -0.061253 1 C py 17 0.377564 -0.084650 1 C py + 4 0.371274 0.056903 1 C py 13 -0.350754 0.078639 1 C py + 7 0.305739 -0.079269 1 C px 16 -0.269757 -0.124634 1 C px Vector 16 Occ=0.000000D+00 E= 9.799505D-01 - MO Center= -7.0D-13, -3.4D-14, -1.7D-14, r^2= 9.0D-01 + MO Center= -1.2D-15, 1.6D-15, 1.4D-15, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 -0.792841 0.000000 1 C pz 7 -0.767716 0.037494 1 C px - 14 0.736543 0.000000 1 C pz 3 0.713201 -0.034832 1 C px + 18 0.447826 -0.458589 1 C pz 9 -0.277525 -0.554621 1 C pz + 14 -0.416027 0.426026 1 C pz 5 0.257819 0.515238 1 C pz + 17 -0.385396 0.062263 1 C py 8 -0.314053 -0.208746 1 C py + 13 0.358030 -0.057842 1 C py 4 0.291752 0.193923 1 C py + 7 0.239080 -0.144537 1 C px 16 0.215262 0.169225 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.031823D+00 + MO Center= 1.3D-14, -1.1D-14, 4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -1.650489 -0.000000 1 C s 6 1.618332 0.000000 1 C s + 1 0.074673 0.000000 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.031823D+00 + MO Center= 1.6D-33, -4.5D-33, -6.9D-32, r^2= 1.2D-28 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 1.181258 -1.152711 1 C s 15 -1.158244 1.130253 1 C s + 10 -0.053444 0.052152 1 C s alpha - beta orbital overlaps @@ -526,29 +556,12 @@ task sodft energy = 0.7300 (Exact = 0.0000) - Task times cpu: 1.1s wall: 1.9s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.3s wall: 0.3s Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 1269 1269 3750 2450 787 0 0 256 -number of processes/call 1.30e+00 1.37e+00 1.07e+00 0.00e+00 0.00e+00 -bytes total: 1.36e+06 1.02e+06 5.26e+05 0.00e+00 0.00e+00 2.05e+03 -bytes remote: 4.44e+05 3.42e+05 8.06e+03 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 57680 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -557,43 +570,70 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 19 58 + maximum number of blocks 20 59 current total bytes 0 0 - maximum total bytes 302888 22510360 - maximum total K-bytes 303 22511 + maximum total bytes 892768 22517096 + maximum total K-bytes 893 22518 maximum total M-bytes 1 23 + NWChem Input Module + ------------------- + + + + 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, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan , A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. S mith, 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, + 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, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "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, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 1.2s wall: 2.1s + Total times cpu: 0.3s wall: 0.3s diff --git a/QA/tests/carbon_fon/carbon_fon.nw b/QA/tests/carbon_fon/carbon_fon.nw index 18431ccbc4..917364727e 100644 --- a/QA/tests/carbon_fon/carbon_fon.nw +++ b/QA/tests/carbon_fon/carbon_fon.nw @@ -44,7 +44,7 @@ fon partial 6 electrons 1.8 filled 4 end relativistic - zora + zora on end task sodft energy diff --git a/QA/tests/carbon_fon/carbon_fon.out b/QA/tests/carbon_fon/carbon_fon.out index 249100b406..0bcd505800 100644 --- a/QA/tests/carbon_fon/carbon_fon.out +++ b/QA/tests/carbon_fon/carbon_fon.out @@ -1,6 +1,5 @@ - argument 1 = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/carbon_fon/carbon_fon.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon_fon/carbon_fon.nw + ============================== echo of input deck ============================== @@ -50,7 +49,7 @@ fon partial 6 electrons 1.8 filled 4 end relativistic - zora + zora on end task sodft energy @@ -60,26 +59,26 @@ task sodft energy - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2017 + + 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 -------------- @@ -95,71 +94,71 @@ task sodft energy Job information --------------- - hostname = g1198 - program = /home/scicons/cascade/apps/nwchem-6.8/bin/LINUX64/nwchem - date = Tue Oct 3 18:48:30 2017 + hostname = WD86392 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Sat Mar 25 00:04:04 2023 - compiled = Tue_Oct_03_10:04:36_2017 - source = /home/scicons/cascade/apps/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29529 - ga revision = N/A - input = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/carbon_fon/carbon_fon.nw + compiled = Sat_Mar_25_00:03:14_2023 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = bca010ea + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon_fon/carbon_fon.nw prefix = carbon_fon. - data base = /scratch/carbon_fon.db + data base = ./carbon_fon.db status = startup - nproc = 64 - time left = 168688s + nproc = 1 + time left = -1s Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + 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 verify = yes hardfail = no Directory information --------------------- - - 0 permanent = /scratch - 0 scratch = /scratch - - - 0 ppn 16 - - + + 0 permanent = . + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + carbon ------ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + 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 - + Atomic Mass ----------- - + C 12.000000 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -168,14 +167,14 @@ task sodft energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry C 0.00000000 0.00000000 0.00000000 - + Summary of "ao basis" -> "" (cartesian) @@ -185,14 +184,14 @@ task sodft energy * 6-31G on all atoms - + NWChem DFT Module ----------------- - - + + carbon - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -205,19 +204,19 @@ task sodft energy 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -241,7 +240,7 @@ task sodft energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -253,14 +252,14 @@ task sodft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -268,7 +267,7 @@ task sodft energy PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -280,7 +279,7 @@ task sodft energy Grid pruning is: on Number of quadrature shells: 100 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -293,9 +292,9 @@ task sodft energy Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -304,12 +303,12 @@ task sodft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -37.66025415 - + Non-variational initial energy ------------------------------ @@ -318,157 +317,155 @@ task sodft energy 2-e energy = 13.156950 HOMO = -0.057689 LUMO = -0.057689 - - Time after variat. SCF: 0.4 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./carbon_fon.movecs + Time after variat. SCF: 0.0 FON applied tr(P*S): 58.000000E-01 - Time prior to 1st pass: 0.4 + Time prior to 1st pass: 0.0 FON applied tr(P*S): 0.5800000E+01 - Grid_pts file = /scratch/carbon_fon.gridpts.00 + Grid_pts file = ./carbon_fon.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 15832045 + Max. records in memory = 54 Max. recs in file = 1697378 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.79 6790074 - Stack Space remaining (MW): 13.11 13107020 + Heap Space remaining (MW): 25.55 25549716 + Stack Space remaining (MW): 26.21 26214228 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -37.6025154470 -3.76D+01 3.57D-02 5.00D-02 0.4 + d= 0,ls=0.0,diis 1 -37.6025154302 -3.76D+01 3.57D-02 5.00D-02 0.1 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6195750985 -1.71D-02 9.81D-03 1.05D-02 0.4 + d= 0,ls=0.5,diis 2 -37.6195751256 -1.71D-02 9.81D-03 1.05D-02 0.1 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 3 -37.6228827566 -3.31D-03 2.16D-03 5.88D-04 0.5 + d= 0,ls=0.5,diis 3 -37.6228827617 -3.31D-03 2.16D-03 5.88D-04 0.1 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 4 -37.6230325236 -1.50D-04 1.01D-03 1.06D-04 0.5 + d= 0,ls=0.5,diis 4 -37.6230325239 -1.50D-04 1.01D-03 1.06D-04 0.1 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 5 -37.6230647162 -3.22D-05 3.05D-04 1.01D-05 0.5 + d= 0,ls=0.5,diis 5 -37.6230647162 -3.22D-05 3.05D-04 1.01D-05 0.1 FON applied tr(P*S): 0.5800000E+01 Resetting Diis - d= 0,ls=0.5,diis 6 -37.6230687060 -3.99D-06 1.05D-04 1.30D-06 0.5 + d= 0,ls=0.5,diis 6 -37.6230687060 -3.99D-06 1.05D-04 1.30D-06 0.2 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 7 -37.6230693098 -6.04D-07 4.94D-05 1.74D-07 0.5 + d= 0,ls=0.5,diis 7 -37.6230693098 -6.04D-07 4.94D-05 1.74D-07 0.2 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 8 -37.6230694064 -9.66D-08 1.57D-05 1.33D-08 0.5 + d= 0,ls=0.5,diis 8 -37.6230694064 -9.66D-08 1.57D-05 1.33D-08 0.2 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 9 -37.6230694193 -1.28D-08 5.28D-06 2.47D-09 0.6 + d= 0,ls=0.5,diis 9 -37.6230694193 -1.28D-08 5.28D-06 2.47D-09 0.2 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 10 -37.6230694214 -2.16D-09 2.17D-06 3.53D-10 0.6 + d= 0,ls=0.5,diis 10 -37.6230694214 -2.16D-09 2.17D-06 3.53D-10 0.3 FON applied tr(P*S): 0.5800000E+01 Total DFT energy = -37.623069421744 - One electron energy = -49.815211977544 - Coulomb energy = 17.150423353337 - Exchange-Corr. energy = -4.958280797536 + One electron energy = -49.815211977342 + Coulomb energy = 17.150423353103 + Exchange-Corr. energy = -4.958280797505 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.800000001164 - Total iterative time = 0.2s + Total iterative time = 0.3s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.048676D+01 - MO Center= 2.6D-18, 1.8D-18, 1.6D-18, r^2= 2.8D-02 + MO Center= 3.0D-17, -1.6D-17, 1.2D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995426 1 C s 2 0.027493 1 C s - + Vector 2 Occ=2.000000D+00 E=-6.461713D-01 - MO Center= -7.9D-17, -8.2D-19, 1.7D-17, r^2= 8.0D-01 + MO Center= 8.4D-15, 3.1D-16, 2.6D-16, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566775 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= 2.6D-17, 3.1D-16, 1.1D-16, r^2= 1.0D+00 + MO Center= -9.2D-15, -4.3D-16, -3.9D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.600286 1 C py 8 0.458052 1 C py - 5 0.212114 1 C pz 9 0.161855 1 C pz - 3 0.050342 1 C px 7 0.038414 1 C px - + 3 0.637401 1 C px 7 0.486373 1 C px + 4 0.029576 1 C py 5 0.026739 1 C pz + Vector 4 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= 9.7D-17, -1.5D-17, 1.9D-17, r^2= 1.0D+00 + MO Center= -2.9D-18, 2.5D-17, 4.1D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.620063 1 C px 7 0.473166 1 C px - 5 0.120205 1 C pz 4 -0.094475 1 C py - 9 0.091728 1 C pz 8 -0.072094 1 C py - + 5 0.543739 1 C pz 9 0.414923 1 C pz + 4 0.332774 1 C py 8 0.253938 1 C py + 3 -0.038251 1 C px 7 -0.029189 1 C px + Vector 5 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= 2.5D-17, 3.4D-17, -1.0D-16, r^2= 1.0D+00 + MO Center= -2.6D-18, 1.2D-16, -7.6D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.590266 1 C pz 9 0.450428 1 C pz - 4 -0.196467 1 C py 8 -0.149922 1 C py - 3 -0.144363 1 C px 7 -0.110163 1 C px - + 4 0.544279 1 C py 8 0.415336 1 C py + 5 -0.333897 1 C pz 9 -0.254794 1 C pz + Vector 6 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= -1.6D-16, -4.6D-17, 1.7D-16, r^2= 1.9D+00 + MO Center= 8.7D-17, -1.3D-15, -5.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.794649 1 C pz 7 -0.751164 1 C px - 5 -0.738196 1 C pz 3 0.697800 1 C px - 8 -0.217798 1 C py 4 0.202326 1 C py - + 8 -1.017854 1 C py 4 0.945545 1 C py + 9 -0.450279 1 C pz 5 0.418290 1 C pz + 7 0.066118 1 C px 3 -0.061421 1 C px + Vector 7 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= -3.8D-15, 1.4D-15, -3.2D-15, r^2= 1.9D+00 + MO Center= -1.6D-16, -3.3D-15, 7.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.819255 1 C px 3 0.761054 1 C px - 9 -0.688877 1 C pz 5 0.639938 1 C pz - 8 0.312123 1 C py 4 -0.289949 1 C py - + 9 -1.018931 1 C pz 5 0.946544 1 C pz + 8 0.452169 1 C py 4 -0.420046 1 C py + Vector 8 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= 4.2D-17, 5.1D-16, 1.8D-16, r^2= 1.9D+00 + MO Center= 1.2D-13, 5.5D-15, 5.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.048000 1 C py 4 0.973536 1 C py - 9 -0.370316 1 C pz 5 0.344004 1 C pz - 7 -0.087888 1 C px 3 0.081644 1 C px - + 7 -1.112797 1 C px 3 1.033729 1 C px + 8 -0.051634 1 C py 4 0.047966 1 C py + 9 -0.046682 1 C pz 5 0.043365 1 C pz + Vector 9 Occ=0.000000D+00 E= 5.320112D-01 - MO Center= 3.8D-15, -2.0D-15, 2.8D-15, r^2= 1.8D+00 + MO Center= -1.2D-13, -9.4D-16, -1.2D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618143 1 C s 1 -0.074894 1 C s - - Task times cpu: 0.2s wall: 0.3s - - + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + carbon - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -479,7 +476,7 @@ task sodft energy Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -491,14 +488,14 @@ task sodft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -506,7 +503,7 @@ task sodft energy PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -518,7 +515,7 @@ task sodft energy Grid pruning is: on Number of quadrature shells: 100 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -531,9 +528,9 @@ task sodft energy Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -542,45 +539,45 @@ task sodft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - movecs_read: failing reading from /scratch/carbon_fon.movecs + movecs_read: failing reading from ./carbon_fon.movecs Duplicating RHF/ROHF vectors for UHF Loading old vectors from job with title : carbon - Time after variat. SCF: 0.6 + Time after variat. SCF: 0.3 FON applied tr(P*S): 29.000000E-01 - Time prior to 1st pass: 0.6 + Time prior to 1st pass: 0.3 FON applied tr(P*S): 0.5800000E+01 - Grid_pts file = /scratch/carbon_fon.gridpts.00 + Grid_pts file = ./carbon_fon.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 15832045 + Max. records in memory = 54 Max. recs in file = 1697357 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.79 6790026 - Stack Space remaining (MW): 13.11 13106996 + Heap Space remaining (MW): 25.55 25549692 + Stack Space remaining (MW): 26.21 26214204 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.5,diis 1 -37.6230694217 -3.76D+01 4.50D-07 1.56D-11 0.6 + d= 0,ls=0.5,diis 1 -37.6230694217 -3.76D+01 4.50D-07 1.56D-11 0.4 4.50D-07 1.56D-11 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6230694218 -5.62D-11 2.28D-07 2.92D-12 0.7 + d= 0,ls=0.5,diis 2 -37.6230694218 -5.62D-11 2.28D-07 2.92D-12 0.4 2.28D-07 2.92D-12 FON applied tr(P*S): 0.5800000E+01 Total DFT energy = -37.623069421809 - One electron energy = -49.815200462302 - Coulomb energy = 17.150410025440 - Exchange-Corr. energy = -4.958278984946 + One electron energy = -49.815200462261 + Coulomb energy = 17.150410025392 + Exchange-Corr. energy = -4.958278984940 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.800000001164 @@ -588,150 +585,146 @@ carbon Total iterative time = 0.1s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= -4.9D-21, 1.7D-19, -1.1D-18, r^2= 2.8D-02 + MO Center= 5.0D-18, -7.2D-19, -6.2D-19, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995426 1 C s 2 0.027493 1 C s - + Vector 2 Occ=1.000000D+00 E=-6.461716D-01 - MO Center= -4.1D-17, -2.5D-16, -8.2D-17, r^2= 8.0D-01 + MO Center= 1.4D-15, 3.4D-17, 7.1D-17, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566774 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=3.000000D-01 E=-2.397771D-01 - MO Center= 1.1D-17, 1.4D-16, 4.8D-17, r^2= 1.0D+00 + MO Center= -1.9D-15, -8.8D-17, -7.9D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.600276 1 C py 8 0.458062 1 C py - 5 0.212111 1 C pz 9 0.161859 1 C pz - 3 0.050341 1 C px 7 0.038414 1 C px - + 3 0.637391 1 C px 7 0.486384 1 C px + 4 0.029575 1 C py 5 0.026739 1 C pz + Vector 4 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= 3.4D-17, 1.3D-17, -4.4D-17, r^2= 1.0D+00 + MO Center= 1.6D-18, -9.7D-18, -2.8D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.492525 1 C pz 3 -0.380896 1 C px - 9 0.375842 1 C pz 7 -0.290659 1 C px - 4 -0.142093 1 C py 8 -0.108430 1 C py - + 5 0.603569 1 C pz 9 0.460579 1 C pz + 4 0.205774 1 C py 8 0.157024 1 C py + 3 -0.034868 1 C px 7 -0.026607 1 C px + Vector 5 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= -7.6D-18, 2.5D-18, -5.2D-18, r^2= 1.0D+00 + MO Center= -1.9D-18, 6.0D-17, -2.1D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.510135 1 C px 7 0.389280 1 C px - 5 0.346817 1 C pz 9 0.264653 1 C pz - 4 -0.165331 1 C py 8 -0.126163 1 C py - + 4 0.603851 1 C py 8 0.460794 1 C py + 5 -0.206987 1 C pz 9 -0.157950 1 C pz + Vector 6 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -1.1D-16, -1.3D-15, -4.7D-16, r^2= 1.9D+00 + MO Center= 2.2D-14, 1.0D-15, 9.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.047996 1 C py 4 0.973542 1 C py - 9 -0.370314 1 C pz 5 0.344006 1 C pz - 7 -0.087888 1 C px 3 0.081644 1 C px - + 7 -1.112792 1 C px 3 1.033736 1 C px + 8 -0.051634 1 C py 4 0.047966 1 C py + 9 -0.046682 1 C pz 5 0.043366 1 C pz + Vector 7 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= 9.0D-16, -2.0D-16, 3.4D-16, r^2= 1.9D+00 + MO Center= -7.2D-17, 1.7D-15, -2.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.021893 1 C px 3 0.949296 1 C px - 9 -0.386605 1 C pz 5 0.359140 1 C pz - 8 0.222308 1 C py 4 -0.206515 1 C py - + 8 -1.106418 1 C py 4 1.027817 1 C py + 9 0.129932 1 C pz 5 -0.120702 1 C pz + 7 0.045888 1 C px 3 -0.042628 1 C px + Vector 8 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -4.3D-17, -3.1D-17, 9.7D-17, r^2= 1.9D+00 + MO Center= -2.2D-17, 5.4D-17, 4.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.978036 1 C pz 5 0.908555 1 C pz - 7 0.437219 1 C px 3 -0.406158 1 C px - 8 0.308927 1 C py 4 -0.286981 1 C py - + 9 -1.106385 1 C pz 5 1.027786 1 C pz + 8 -0.127758 1 C py 4 0.118682 1 C py + 7 0.052341 1 C px 3 -0.048623 1 C px + Vector 9 Occ=0.000000D+00 E= 5.320109D-01 - MO Center= -7.6D-16, 1.5D-15, 5.2D-17, r^2= 1.8D+00 + MO Center= -2.2D-14, -2.8D-15, -1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618144 1 C s 1 -0.074894 1 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= -5.4D-21, 1.7D-19, -1.1D-18, r^2= 2.8D-02 + MO Center= 5.0D-18, -7.2D-19, -6.2D-19, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995426 1 C s 2 0.027493 1 C s - + Vector 2 Occ=1.000000D+00 E=-6.461716D-01 - MO Center= -4.5D-17, -2.5D-16, -8.4D-17, r^2= 8.0D-01 + MO Center= 1.4D-15, 3.4D-17, 7.1D-17, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566774 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=3.000000D-01 E=-2.397771D-01 - MO Center= -8.1D-18, -9.7D-17, -3.4D-17, r^2= 1.0D+00 + MO Center= -1.9D-15, -8.8D-17, -7.9D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.600276 1 C py 8 0.458062 1 C py - 5 0.212111 1 C pz 9 0.161859 1 C pz - 3 0.050341 1 C px 7 0.038414 1 C px - + 3 0.637391 1 C px 7 0.486384 1 C px + 4 0.029575 1 C py 5 0.026739 1 C pz + Vector 4 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= 3.5D-17, 1.1D-17, -4.1D-17, r^2= 1.0D+00 + MO Center= 1.6D-18, -9.7D-18, -2.8D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.473249 1 C pz 3 -0.407665 1 C px - 9 0.361132 1 C pz 7 -0.311086 1 C px - 4 -0.133037 1 C py 8 -0.101519 1 C py - + 5 0.603569 1 C pz 9 0.460579 1 C pz + 4 0.205774 1 C py 8 0.157024 1 C py + 3 -0.034868 1 C px 7 -0.026607 1 C px + Vector 5 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= -1.1D-17, 3.9D-18, -8.5D-18, r^2= 1.0D+00 + MO Center= -1.9D-18, 6.0D-17, -2.1D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.489008 1 C px 5 0.372691 1 C pz - 7 0.373158 1 C px 9 0.284398 1 C pz - 4 -0.172702 1 C py 8 -0.131788 1 C py - + 4 0.603851 1 C py 8 0.460794 1 C py + 5 -0.206987 1 C pz 9 -0.157950 1 C pz + Vector 6 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -1.1D-16, -1.4D-15, -4.8D-16, r^2= 1.9D+00 + MO Center= 2.2D-14, 1.0D-15, 9.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.047996 1 C py 4 0.973542 1 C py - 9 -0.370314 1 C pz 5 0.344006 1 C pz - 7 -0.087888 1 C px 3 0.081644 1 C px - + 7 -1.112792 1 C px 3 1.033736 1 C px + 8 -0.051634 1 C py 4 0.047966 1 C py + 9 -0.046682 1 C pz 5 0.043366 1 C pz + Vector 7 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= 5.5D-16, -7.9D-17, 9.3D-17, r^2= 1.9D+00 + MO Center= -7.2D-17, 1.7D-15, -2.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.088034 1 C px 3 1.010738 1 C px - 9 -0.186201 1 C pz 5 0.172973 1 C pz - 8 0.157041 1 C py 4 -0.145884 1 C py - + 8 -1.106418 1 C py 4 1.027817 1 C py + 9 0.129932 1 C pz 5 -0.120702 1 C pz + 7 0.045888 1 C px 3 -0.042628 1 C px + Vector 8 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -7.8D-17, -1.2D-16, 3.5D-16, r^2= 1.9D+00 + MO Center= -2.2D-17, 5.4D-17, 4.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.035059 1 C pz 5 0.961527 1 C pz - 8 0.346692 1 C py 4 -0.322062 1 C py - 7 0.227175 1 C px 3 -0.211036 1 C px - + 9 -1.106385 1 C pz 5 1.027786 1 C pz + 8 -0.127758 1 C py 4 0.118682 1 C py + 7 0.052341 1 C px 3 -0.048623 1 C px + Vector 9 Occ=0.000000D+00 E= 5.320109D-01 - MO Center= -3.6D-16, 1.4D-15, 3.6D-17, r^2= 1.8D+00 + MO Center= -2.2D-14, -2.8D-15, -1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618144 1 C s 1 -0.074894 1 C s - + alpha - beta orbital overlaps ----------------------------- @@ -739,29 +732,29 @@ carbon alpha 1 2 3 4 5 6 7 8 9 beta 1 2 3 4 5 6 7 8 9 - overlap 1.000 1.000 1.000 0.999 0.999 1.000 0.980 0.980 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7300 (Exact = 0.0000) - + Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + carbon - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -773,10 +766,10 @@ carbon Spin-Orbit DFT -------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -788,14 +781,14 @@ carbon Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -803,7 +796,7 @@ carbon PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -815,7 +808,7 @@ carbon Grid pruning is: on Number of quadrature shells: 100 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -828,9 +821,9 @@ carbon Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -841,184 +834,238 @@ carbon Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -37.66025415 + tr(P*S): 0.6000000E+01 + + Read atomic ZORA corrections from ./carbon_fon.zora_so + + dft_zora_read_so: failed to open ./carbon_fon.zora_so + Generating atomic ZORA corrections + ---------------------------------- + + + Grid_pts file = ./carbon_fon.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 54 Max. recs in file = 1697357 + + + Wrote atomic ZORA corrections to ./carbon_fon.zora_so + Loading old vectors from job with title : carbon - frac. electrons 5.80000000000000 vs 6 + frac. electrons 5.7999999999999989 vs 6 tr(P*S): 0.5800000E+01 - Time prior to 1st pass: 0.5 - - Grid_pts file = /scratch/carbon_fon.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 15832045 - + Time prior to 1st pass: 0.7 tr(P*S): 0.5800000E+01 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.79 6790154 - Stack Space remaining (MW): 13.11 13106132 + Heap Space remaining (MW): 25.55 25549812 + Stack Space remaining (MW): 26.21 26213340 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.5,diis 1 -37.6230694218 -3.76D+01 7.88D-08 1.00D-12 0.5 - 7.88D-08 1.00D-12 + d= 0,ls=0.5,diis 1 -37.6456853094 -3.76D+01 1.03D-04 1.12D-05 0.7 + 1.03D-04 1.12D-05 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6230694218 -1.85D-12 3.87D-08 1.86D-13 0.6 - 3.87D-08 1.86D-13 + d= 0,ls=0.5,diis 2 -37.6456861260 -8.17D-07 1.40D-05 4.31D-08 0.7 + 1.40D-05 4.31D-08 + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 3 -37.6456861473 -2.12D-08 5.09D-06 3.94D-09 0.8 + 5.09D-06 3.94D-09 + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 4 -37.6456861507 -3.42D-09 1.47D-06 4.22D-10 0.8 + 1.47D-06 4.22D-10 + zoraso: enough mem for repl - Total SO-DFT energy = -37.623069421811 - One electron energy = -49.815198272848 - Coulomb energy = 17.150407500313 - Exchange-Corr. energy = -4.958278649276 + Total SO-DFT energy = -37.645686151185 + One electron energy = -49.839589195612 + Coulomb energy = 17.152645086207 + Exchange-Corr. energy = -4.958742041780 Nuclear repulsion energy = 0.000000000000 + Scaling correction = 0.009027616075 + Numeric. integr. density = 5.800000001164 Total iterative time = 0.2s - + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + + Vector 1 Occ=1.000000D+00 E=-1.049213D+01 + MO Center= 1.7D-19, -3.3D-18, -2.0D-18, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 -0.995426 0.000000 1 C s 11 -0.027493 0.000000 1 C s - - Vector 2 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= 5.0D-19, -1.8D-19, 8.4D-19, r^2= 2.8D-02 + 1 0.995500 0.000000 1 C s 2 0.027118 -0.000000 1 C s + + Vector 2 Occ=1.000000D+00 E=-1.049213D+01 + MO Center= 3.3D-37, -5.5D-36, 2.1D-36, r^2= 3.8D-31 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 -0.995426 0.000000 1 C s 2 -0.027493 0.000000 1 C s - - Vector 3 Occ=1.000000D+00 E=-6.461714D-01 - MO Center= -5.1D-17, 6.8D-17, -3.5D-17, r^2= 8.0D-01 + 10 -0.189238 0.977348 1 C s 11 -0.005155 0.026623 1 C s + + Vector 3 Occ=1.000000D+00 E=-6.466567D-01 + MO Center= 1.0D-35, -1.6D-35, -1.9D-35, r^2= 8.8D-32 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 0.566774 0.000000 1 C s 2 0.507572 0.000000 1 C s - 1 -0.232493 0.000000 1 C s - - Vector 4 Occ=1.000000D+00 E=-6.461714D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 15 0.107347 -0.555974 1 C s 11 0.096328 -0.498905 1 C s + 10 -0.044029 0.228037 1 C s + + Vector 4 Occ=1.000000D+00 E=-6.466567D-01 + MO Center= 6.9D-17, 1.6D-16, 6.2D-17, r^2= 8.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.566774 0.000000 1 C s 11 0.507572 0.000000 1 C s - 10 -0.232493 0.000000 1 C s - - Vector 5 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 6 0.566242 -0.000000 1 C s 2 0.508119 0.000000 1 C s + 1 -0.232249 0.000000 1 C s + + Vector 5 Occ=3.000000D-01 E=-2.398759D-01 + MO Center= -3.8D-19, -3.5D-19, 1.2D-18, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 -0.600274 0.000000 1 C py 17 -0.458064 0.000000 1 C py - 14 -0.212110 0.000000 1 C pz 18 -0.161859 0.000000 1 C pz - 12 -0.050341 0.000000 1 C px 16 -0.038415 0.000000 1 C px - - Vector 6 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= -2.9D-18, -3.4D-17, -1.2D-17, r^2= 1.0D+00 + 12 -0.298662 0.176217 1 C px 13 -0.176217 -0.298661 1 C py + 5 -0.298661 0.176217 1 C pz 16 -0.227551 0.134260 1 C px + 17 -0.134260 -0.227550 1 C py 9 -0.227550 0.134260 1 C pz + 3 0.092344 0.085727 1 C px 14 -0.092343 -0.085727 1 C pz + 4 0.085727 -0.092343 1 C py 7 0.070357 0.065316 1 C px + + Vector 6 Occ=3.000000D-01 E=-2.398759D-01 + MO Center= -1.5D-17, -3.5D-17, -1.4D-17, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -0.600274 0.000000 1 C py 8 -0.458064 0.000000 1 C py - 5 -0.212110 0.000000 1 C pz 9 -0.161859 0.000000 1 C pz - 3 -0.050341 0.000000 1 C px 7 -0.038415 0.000000 1 C px - - Vector 7 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 3 -0.132589 -0.320424 1 C px 4 -0.320423 0.132589 1 C py + 14 0.132589 0.320423 1 C pz 7 -0.101020 -0.244131 1 C px + 8 -0.244131 0.101019 1 C py 18 0.101019 0.244131 1 C pz + 12 -0.125336 0.012937 1 C px 5 -0.125336 0.012937 1 C pz + 13 -0.012937 -0.125336 1 C py 16 -0.095494 0.009857 1 C px + + Vector 7 Occ=3.000000D-01 E=-2.396163D-01 + MO Center= -8.0D-18, -3.3D-18, 2.6D-18, r^2= 3.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 14 -0.523762 0.000000 1 C pz 18 -0.399679 0.000000 1 C pz - 12 0.329766 0.000000 1 C px 16 0.251642 0.000000 1 C px - 13 0.157419 0.000000 1 C py 17 0.120125 0.000000 1 C py - - Vector 8 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= -4.2D-17, 3.8D-18, -8.8D-19, r^2= 1.0D+00 + 3 -0.327095 0.233286 1 C px 12 -0.217708 -0.249498 1 C px + 7 -0.249656 0.178056 1 C px 16 -0.166166 -0.190430 1 C px + 14 -0.178818 0.097712 1 C pz 4 -0.135574 -0.148278 1 C py + 13 -0.125499 0.110833 1 C py 5 0.106875 0.124000 1 C pz + 18 -0.136483 0.074579 1 C pz 8 -0.103477 -0.113174 1 C py + + Vector 8 Occ=3.000000D-01 E=-2.396163D-01 + MO Center= -1.4D-17, -9.3D-18, -1.3D-17, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 -0.635844 0.000000 1 C px 7 -0.485208 0.000000 1 C px - 4 0.058085 0.000000 1 C py 8 0.044324 0.000000 1 C py - - Vector 9 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 12 0.341640 0.211415 1 C px 3 -0.200940 0.263190 1 C px + 16 0.260757 0.161363 1 C px 7 -0.153368 0.200881 1 C px + 5 -0.184820 -0.085819 1 C pz 13 0.125596 -0.156820 1 C py + 4 -0.132473 -0.102396 1 C py 14 -0.098544 0.130718 1 C pz + 9 -0.141065 -0.065502 1 C pz 17 0.095861 -0.119693 1 C py + + Vector 9 Occ=3.000000D-01 E=-2.396163D-01 + MO Center= 8.6D-18, -6.8D-17, -1.3D-16, r^2= 4.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 12 0.544586 0.000000 1 C px 16 0.415569 0.000000 1 C px - 14 0.297550 0.000000 1 C pz 18 0.227058 0.000000 1 C pz - 13 -0.150811 0.000000 1 C py 17 -0.115083 0.000000 1 C py - - Vector 10 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= -2.5D-18, -1.7D-17, 4.8D-17, r^2= 1.0D+00 + 13 0.018971 -0.397741 1 C py 5 0.396230 0.009235 1 C pz + 17 0.014480 -0.303577 1 C py 9 0.302424 0.007049 1 C pz + 14 -0.056978 0.207855 1 C pz 4 0.209664 0.030627 1 C py + 18 -0.043488 0.158646 1 C pz 8 0.160026 0.023376 1 C py + 3 -0.026350 -0.001809 1 C px + + Vector 10 Occ=3.000000D-01 E=-2.396163D-01 + MO Center= 1.1D-18, -4.6D-17, 2.4D-17, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 -0.602230 0.000000 1 C pz 9 -0.459558 0.000000 1 C pz - 4 0.210121 0.000000 1 C py 8 0.160342 0.000000 1 C py - 3 0.031957 0.000000 1 C px - - Vector 11 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= -2.3D-16, -2.8D-15, -9.8D-16, r^2= 1.9D+00 + 4 -0.397590 -0.021904 1 C py 14 0.031433 -0.395089 1 C pz + 8 -0.303462 -0.016718 1 C py 18 0.023992 -0.301553 1 C pz + 5 0.212601 -0.035369 1 C pz 13 -0.008972 -0.211699 1 C py + 9 0.162268 -0.026996 1 C pz 17 -0.006848 -0.161580 1 C py + 12 -0.000902 0.026397 1 C px + + Vector 11 Occ=0.000000D+00 E= 9.795211D-01 + MO Center= 2.8D-16, -3.1D-16, 2.7D-15, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -1.047995 0.000000 1 C py 4 0.973544 0.000000 1 C py - 9 -0.370314 0.000000 1 C pz 5 0.344006 0.000000 1 C pz - 7 -0.087888 0.000000 1 C px 3 0.081644 0.000000 1 C px - - Vector 12 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 16 0.635542 0.022919 1 C px 9 0.635541 0.022919 1 C pz + 17 -0.022919 0.635541 1 C py 12 -0.590144 -0.021282 1 C px + 5 -0.590143 -0.021282 1 C pz 13 0.021282 -0.590143 1 C py + 7 0.067973 -0.073954 1 C px 8 -0.073954 -0.067973 1 C py + 18 -0.067973 0.073954 1 C pz 3 -0.063117 0.068671 1 C px + + Vector 12 Occ=0.000000D+00 E= 9.795211D-01 + MO Center= -2.1D-16, 9.4D-16, 1.3D-16, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.047995 0.000000 1 C py 13 -0.973544 0.000000 1 C py - 18 0.370314 0.000000 1 C pz 14 -0.344006 0.000000 1 C pz - 16 0.087888 0.000000 1 C px 12 -0.081644 0.000000 1 C px - - Vector 13 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= -5.9D-15, 5.5D-16, -1.7D-16, r^2= 1.9D+00 + 7 -0.141656 0.619978 1 C px 18 0.141656 -0.619977 1 C pz + 8 0.619977 0.141656 1 C py 3 0.131538 -0.575691 1 C px + 14 -0.131537 0.575691 1 C pz 4 -0.575691 -0.131537 1 C py + 16 0.088975 -0.046616 1 C px 17 0.046616 0.088974 1 C py + 9 0.088974 -0.046616 1 C pz 12 -0.082619 0.043286 1 C px + + Vector 13 Occ=0.000000D+00 E= 9.799518D-01 + MO Center= 5.8D-16, -4.0D-16, 1.1D-15, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 -1.109585 0.000000 1 C px 3 1.030759 0.000000 1 C px - 8 0.104503 0.000000 1 C py 4 -0.097079 0.000000 1 C py - 9 -0.032403 0.000000 1 C pz 5 0.030101 0.000000 1 C pz - - Vector 14 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 16 -0.816554 0.138631 1 C px 12 0.758587 -0.128790 1 C px + 9 0.409445 -0.087602 1 C pz 17 0.051029 0.407109 1 C py + 5 -0.380379 0.081383 1 C pz 13 -0.047407 -0.378209 1 C py + 7 0.208657 0.311109 1 C px 3 -0.193845 -0.289024 1 C px + 8 -0.142798 0.140637 1 C py 4 0.132661 -0.130653 1 C py + + Vector 14 Occ=0.000000D+00 E= 9.799518D-01 + MO Center= 9.1D-16, 7.3D-16, 2.6D-16, r^2= 5.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -1.110462 0.000000 1 C px 12 1.031573 0.000000 1 C px - 17 0.098820 0.000000 1 C py 13 -0.091800 0.000000 1 C py - - Vector 15 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 7 -0.445681 0.698102 1 C px 3 0.414042 -0.648545 1 C px + 18 -0.240139 0.343005 1 C pz 8 -0.355097 -0.205543 1 C py + 14 0.223091 -0.318656 1 C pz 4 0.329890 0.190951 1 C py + 16 0.205290 0.313341 1 C px 12 -0.190717 -0.291097 1 C px + 17 0.185145 -0.076754 1 C py 13 -0.172002 0.071305 1 C py + + Vector 15 Occ=0.000000D+00 E= 9.799518D-01 + MO Center= -4.1D-17, 9.0D-16, -2.8D-17, r^2= 8.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 1.051550 0.000000 1 C pz 14 -0.976847 0.000000 1 C pz - 17 -0.367548 0.000000 1 C py 13 0.341437 0.000000 1 C py - 16 -0.047967 0.000000 1 C px 12 0.044559 0.000000 1 C px - - Vector 16 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= -2.5D-16, -1.4D-15, 4.1D-15, r^2= 1.9D+00 + 18 -0.313134 0.721392 1 C pz 8 0.732783 0.280091 1 C py + 14 0.290905 -0.670181 1 C pz 4 -0.680763 -0.260208 1 C py + 17 -0.068933 0.006503 1 C py 13 0.064040 -0.006041 1 C py + 9 -0.022835 -0.038370 1 C pz 5 0.021214 0.035646 1 C pz + 7 -0.033043 -0.011391 1 C px 16 0.016333 -0.030563 1 C px + + Vector 16 Occ=0.000000D+00 E= 9.799518D-01 + MO Center= -1.9D-16, 1.9D-16, 4.4D-15, r^2= 9.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -1.051174 0.000000 1 C pz 5 0.976497 0.000000 1 C pz - 8 0.365973 0.000000 1 C py 4 -0.339973 0.000000 1 C py - 7 0.065165 0.000000 1 C px 3 -0.060536 0.000000 1 C px - - Vector 17 Occ=0.000000D+00 E= 1.032011D+00 - MO Center= 6.4D-15, 3.6D-15, -2.9D-15, r^2= 1.8D+00 + 9 -0.786331 -0.011959 1 C pz 17 -0.046760 0.783094 1 C py + 5 0.730510 0.011110 1 C pz 13 0.043441 -0.727503 1 C py + 8 -0.034330 0.060129 1 C py 4 0.031893 -0.055861 1 C py + 18 -0.025550 -0.036618 1 C pz 14 0.023736 0.034019 1 C pz + 16 0.003237 -0.034801 1 C px 7 0.034579 -0.002288 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.031824D+00 + MO Center= 3.1D-34, -9.7D-34, 2.2D-35, r^2= 2.1D-28 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -1.650653 0.000000 1 C s 6 1.618144 0.000000 1 C s - 1 0.074894 0.000000 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.032011D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 11 -0.267366 1.628691 1 C s 15 0.262156 -1.596956 1 C s + 10 0.012097 -0.073688 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.031824D+00 + MO Center= -1.3D-15, -2.1D-15, -8.6D-15, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -1.650653 0.000000 1 C s 15 1.618144 0.000000 1 C s - 10 0.074894 0.000000 1 C s - + 2 -1.650491 0.000000 1 C s 6 1.618330 -0.000000 1 C s + 1 0.074674 -0.000000 1 C s + alpha - beta orbital overlaps ----------------------------- @@ -1032,77 +1079,79 @@ carbon Expectation value of S2: -------------------------- = 0.7300 (Exact = 0.0000) - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - + + Task times cpu: 0.4s wall: 0.4s Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 792 792 1812 760 575 0 0 153 -number of processes/call 3.73e+00 4.84e+00 3.63e+00 0.00e+00 0.00e+00 -bytes total: 6.24e+05 2.39e+05 2.21e+05 0.00e+00 0.00e+00 1.22e+03 -bytes remote: 1.77e+05 7.01e+04 5.83e+04 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 40824 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 90, address 0xedc93d8: - type of elements: double precision - number of elements: 6291456 - address of client space: 0xedc9440 - index for client space: 13370009 - total number of bytes: 50331760 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 21 55 - current total bytes 50331760 0 - maximum total bytes 50536800 22510040 - maximum total K-bytes 50537 22511 - maximum total M-bytes 51 23 - - + current number of blocks 0 0 + maximum number of blocks 20 59 + current total bytes 0 0 + maximum total bytes 5317280 22517096 + maximum total K-bytes 5318 22518 + maximum total M-bytes 6 23 + + + NWChem Input Module + ------------------- + + + + 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 - + + 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, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, @@ -1112,4 +1161,4 @@ 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: 0.6s wall: 1.0s + Total times cpu: 0.9s wall: 0.9s