From aa3dfe2e339beb506cc37b2c2e7636097fd8d558 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 14 Nov 2021 17:26:40 -0800 Subject: [PATCH] update after cosmo changes https://github.com/nwchemgit/nwchem/issues/479 [ci skip] --- .../ch3f_notrans_cosmo/ch3f_notrans_cosmo.out | 1057 +++++++++-------- .../ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out | 989 +++++++-------- 2 files changed, 1040 insertions(+), 1006 deletions(-) diff --git a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out index ec9844be62..a2c9f5f6a5 100644 --- a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out +++ b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out @@ -1,4 +1,4 @@ - argument 1 = ch3f_notrans_cosmo.nw + argument 1 = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw @@ -45,15 +45,15 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2017 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -78,20 +78,21 @@ task dft property Job information --------------- - hostname = kohn - program = ../../../bin/LINUX64/nwchem - date = Wed Sep 20 11:27:25 2017 + hostname = we27962 + program = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem + date = Sat Nov 13 18:12:16 2021 - compiled = Wed_Sep_20_10:10:43_2017 - source = /home/niri/nwchem/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29444 - ga revision = N/A - input = ch3f_notrans_cosmo.nw + compiled = Sat_Nov_13_11:30:56_2021 + source = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem + nwchem branch = 7.0.0 + nwchem revision = 9a824d52 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw prefix = ch3f_notrans_cosmo_dat. data base = ./ch3f_notrans_cosmo_dat.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -99,10 +100,10 @@ task dft property Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 73074072 doubles = 557.5 Mbytes + stack = 73074073 doubles = 557.5 Mbytes + global = 41756615 doubles = 318.6 Mbytes (distinct from heap & stack) + total = 187904760 doubles = 1433.6 Mbytes verify = yes hardfail = no @@ -203,9 +204,6 @@ task dft property - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -335,19 +333,6 @@ task dft property dielectric constant -eps- = 78.00 screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian - -lineq- algorithm = 0 - -bem- low level = 2 - -bem- from -octahedral- - gaussian surface charge width = 0.98000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 solvent accessible surface -------------------------- @@ -371,6 +356,19 @@ task dft property molecular surface = 65.836 angstrom**2 molecular volume = 37.565 angstrom**3 G(cav/disp) = 1.189 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 ...... end of -cosmo- initialization ...... @@ -389,7 +387,7 @@ task dft property 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: 35 number of shells: 23 @@ -432,7 +430,7 @@ task dft property 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 @@ -463,501 +461,501 @@ task dft property Grid_pts file = ./ch3f_notrans_cosmo_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 18 Max. recs in file = 766008 + Max. records in memory = 35 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12883624 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 43.46 43455856 + Stack Space remaining (MW): 73.07 73073708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.7045933620 -1.77D+02 1.78D-02 5.05D-01 0.3 - d= 0,ls=0.0,diis 2 -139.6932246572 1.14D-02 1.02D-02 6.68D-01 0.5 - d= 0,ls=0.0,diis 3 -139.7494357098 -5.62D-02 1.59D-03 3.42D-02 0.6 - d= 0,ls=0.0,diis 4 -139.7513770019 -1.94D-03 6.05D-04 1.59D-03 0.7 - d= 0,ls=0.0,diis 5 -139.7515473789 -1.70D-04 1.23D-04 7.02D-05 0.9 + d= 0,ls=0.0,diis 1 -139.7045927837 -1.77D+02 1.78D-02 5.05D-01 0.4 + d= 0,ls=0.0,diis 2 -139.6932240429 1.14D-02 1.02D-02 6.68D-01 0.6 + d= 0,ls=0.0,diis 3 -139.7494357134 -5.62D-02 1.59D-03 3.42D-02 0.9 + d= 0,ls=0.0,diis 4 -139.7513770007 -1.94D-03 6.05D-04 1.59D-03 1.1 + d= 0,ls=0.0,diis 5 -139.7515473792 -1.70D-04 1.23D-04 7.02D-05 1.3 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542169 -6.84D-06 5.14D-06 8.51D-08 1.0 - d= 0,ls=0.0,diis 7 -139.7515542262 -9.24D-09 3.97D-07 1.74D-10 1.2 + d= 0,ls=0.0,diis 6 -139.7515542169 -6.84D-06 5.14D-06 8.52D-08 1.6 + d= 0,ls=0.0,diis 7 -139.7515542262 -9.24D-09 3.96D-07 1.74D-10 1.9 Alternative 1 - -atmefc- energy = 0.077356304312 - -elcefc- energy = -0.087488067369 - -efcefc- energy = 0.005065881529 + -atmefc- energy = 0.077325997765 + -elcefc- energy = -0.087408735488 + -efcefc- energy = 0.005041368862 -lambda- energy = -0.000000000000 - -solnrg- energy = -0.005065881529 - -allefc- energy = -0.010131763057 -0.010131763057 - -ecos - energy = 0.082422185840 + -solnrg- energy = -0.005041368862 + -allefc- energy = -0.010082737723 -0.010082737723 + -ecos - energy = 0.082367366627 Alternative 2 - -atmefc- energy = 0.077356304312 - -elcefc- energy = -0.087488067369 - -allefc- energy = -0.010131763057 - -solnrg- energy = -0.005065881529 - -ecos - energy = 0.082422185840 + -atmefc- energy = 0.077325997765 + -elcefc- energy = -0.087408735488 + -allefc- energy = -0.010082737723 + -solnrg- energy = -0.005041368862 + -ecos - energy = 0.082367366627 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12883264 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 43.46 43455496 + Stack Space remaining (MW): 73.07 73073708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7566201077 -5.07D-03 2.70D-03 2.10D-03 1.3 + d= 0,ls=0.0,diis 1 -139.7565955951 -5.04D-03 2.68D-03 2.05D-03 2.3 Alternative 1 - -atmefc- energy = 0.092432359214 - -elcefc- energy = -0.105812100905 - -efcefc- energy = 0.006689870845 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.006689870845 - -allefc- energy = -0.013379741691 -0.013379741691 - -ecos - energy = 0.099122230059 - Alternative 2 - -atmefc- energy = 0.092432359214 - -elcefc- energy = -0.105812100905 - -allefc- energy = -0.013379741691 - -solnrg- energy = -0.006689870845 - -ecos - energy = 0.099122230059 - d= 0,ls=0.0,diis 2 -139.7571912684 -5.71D-04 5.07D-04 1.65D-03 1.5 - Alternative 1 - -atmefc- energy = 0.090697426093 - -elcefc- energy = -0.103622198199 - -efcefc- energy = 0.006462386053 + -atmefc- energy = 0.092235633839 + -elcefc- energy = -0.105500012735 + -efcefc- energy = 0.006632189448 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.006462386053 - -allefc- energy = -0.012924772105 -0.012924772105 - -ecos - energy = 0.097159812146 + -solnrg- energy = -0.006632189448 + -allefc- energy = -0.013264378896 -0.013264378896 + -ecos - energy = 0.098867823287 Alternative 2 - -atmefc- energy = 0.090697426093 - -elcefc- energy = -0.103622198199 - -allefc- energy = -0.012924772105 - -solnrg- energy = -0.006462386053 - -ecos - energy = 0.097159812146 - d= 0,ls=0.0,diis 3 -139.7572992785 -1.08D-04 1.58D-04 2.43D-04 1.6 + -atmefc- energy = 0.092235633839 + -elcefc- energy = -0.105500012735 + -allefc- energy = -0.013264378896 + -solnrg- energy = -0.006632189448 + -ecos - energy = 0.098867823287 + d= 0,ls=0.0,diis 2 -139.7571545927 -5.59D-04 5.03D-04 1.62D-03 2.7 Alternative 1 - -atmefc- energy = 0.091072505860 - -elcefc- energy = -0.104141673971 - -efcefc- energy = 0.006534584055 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.006534584055 - -allefc- energy = -0.013069168111 -0.013069168111 - -ecos - energy = 0.097607089916 + -atmefc- energy = 0.090520009515 + -elcefc- energy = -0.103336509484 + -efcefc- energy = 0.006408249984 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.006408249984 + -allefc- energy = -0.012816499969 -0.012816499969 + -ecos - energy = 0.096928259500 Alternative 2 - -atmefc- energy = 0.091072505860 - -elcefc- energy = -0.104141673971 - -allefc- energy = -0.013069168111 - -solnrg- energy = -0.006534584055 - -ecos - energy = 0.097607089916 - d= 0,ls=0.0,diis 4 -139.7573139610 -1.47D-05 4.63D-05 5.03D-06 1.8 + -atmefc- energy = 0.090520009515 + -elcefc- energy = -0.103336509484 + -allefc- energy = -0.012816499969 + -solnrg- energy = -0.006408249984 + -ecos - energy = 0.096928259500 + d= 0,ls=0.0,diis 3 -139.7572605340 -1.06D-04 1.56D-04 2.38D-04 3.0 Alternative 1 - -atmefc- energy = 0.091321285326 - -elcefc- energy = -0.104413469712 - -efcefc- energy = 0.006546092193 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.006546092193 - -allefc- energy = -0.013092184386 -0.013092184386 - -ecos - energy = 0.097867377519 + -atmefc- energy = 0.090871236871 + -elcefc- energy = -0.103827034476 + -efcefc- energy = 0.006477898803 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.006477898803 + -allefc- energy = -0.012955797605 -0.012955797605 + -ecos - energy = 0.097349135674 Alternative 2 - -atmefc- energy = 0.091321285326 - -elcefc- energy = -0.104413469712 - -allefc- energy = -0.013092184386 - -solnrg- energy = -0.006546092193 - -ecos - energy = 0.097867377519 - d= 0,ls=0.0,diis 5 -139.7573143802 -4.19D-07 1.60D-05 1.70D-06 2.0 + -atmefc- energy = 0.090871236871 + -elcefc- energy = -0.103827034476 + -allefc- energy = -0.012955797605 + -solnrg- energy = -0.006477898803 + -ecos - energy = 0.097349135674 + d= 0,ls=0.0,diis 4 -139.7572748783 -1.43D-05 4.60D-05 4.97D-06 3.2 Alternative 1 - -atmefc- energy = 0.091294675049 - -elcefc- energy = -0.104392671693 - -efcefc- energy = 0.006548998322 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.006548998322 - -allefc- energy = -0.013097996644 -0.013097996644 - -ecos - energy = 0.097843673371 + -atmefc- energy = 0.091126310475 + -elcefc- energy = -0.104104598738 + -efcefc- energy = 0.006489144131 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.006489144131 + -allefc- energy = -0.012978288263 -0.012978288263 + -ecos - energy = 0.097615454606 Alternative 2 - -atmefc- energy = 0.091294675049 - -elcefc- energy = -0.104392671693 - -allefc- energy = -0.013097996644 - -solnrg- energy = -0.006548998322 - -ecos - energy = 0.097843673371 - d= 0,ls=0.0,diis 6 -139.7573145804 -2.00D-07 7.00D-07 1.29D-09 2.1 + -atmefc- energy = 0.091126310475 + -elcefc- energy = -0.104104598738 + -allefc- energy = -0.012978288263 + -solnrg- energy = -0.006489144131 + -ecos - energy = 0.097615454606 + d= 0,ls=0.0,diis 5 -139.7572752948 -4.17D-07 1.58D-05 1.67D-06 3.5 Alternative 1 - -atmefc- energy = 0.091296310243 - -elcefc- energy = -0.104394405569 - -efcefc- energy = 0.006549047663 + -atmefc- energy = 0.091096851486 + -elcefc- energy = -0.104080803804 + -efcefc- energy = 0.006491976159 -lambda- energy = -0.000000000000 - -solnrg- energy = -0.006549047663 - -allefc- energy = -0.013098095327 -0.013098095327 - -ecos - energy = 0.097845357906 + -solnrg- energy = -0.006491976159 + -allefc- energy = -0.012983952318 -0.012983952318 + -ecos - energy = 0.097588827645 Alternative 2 - -atmefc- energy = 0.091296310243 - -elcefc- energy = -0.104394405569 - -allefc- energy = -0.013098095327 - -solnrg- energy = -0.006549047663 - -ecos - energy = 0.097845357906 - d= 0,ls=0.0,diis 7 -139.7573145806 -1.73D-10 5.09D-08 5.14D-12 2.3 + -atmefc- energy = 0.091096851486 + -elcefc- energy = -0.104080803804 + -allefc- energy = -0.012983952318 + -solnrg- energy = -0.006491976159 + -ecos - energy = 0.097588827645 + d= 0,ls=0.0,diis 6 -139.7572754912 -1.96D-07 6.93D-07 1.24D-09 3.8 + Alternative 1 + -atmefc- energy = 0.091098565583 + -elcefc- energy = -0.104082614528 + -efcefc- energy = 0.006492024472 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.006492024472 + -allefc- energy = -0.012984048945 -0.012984048945 + -ecos - energy = 0.097590590056 + Alternative 2 + -atmefc- energy = 0.091098565583 + -elcefc- energy = -0.104082614528 + -allefc- energy = -0.012984048945 + -solnrg- energy = -0.006492024472 + -ecos - energy = 0.097590590056 + d= 0,ls=0.0,diis 7 -139.7572754913 -1.67D-10 4.96D-08 5.04D-12 4.2 - Total DFT energy = -139.757314580575 - One electron energy = -266.796244769567 - Coulomb energy = 106.567131592445 - Exchange-Corr. energy = -17.043449356266 + Total DFT energy = -139.757275491325 + One electron energy = -266.795150021443 + Coulomb energy = 106.566264315263 + Exchange-Corr. energy = -17.043382970106 Nuclear repulsion energy = 37.417402594906 - COSMO energy = 0.097845357906 + COSMO energy = 0.097590590056 - Numeric. integr. density = 18.000000076383 + Numeric. integr. density = 18.000000076241 - Total iterative time = 2.2s + Total iterative time = 4.1s COSMO solvation results ----------------------- - gas phase energy = -139.751554226187 - sol phase energy = -139.757314580575 - (electrostatic) solvation energy = 0.005760354388 ( 3.61 kcal/mol) + gas phase energy = -139.751554226170 + sol phase energy = -139.757275491325 + (electrostatic) solvation energy = 0.005721265155 ( 3.59 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.464869D+01 - MO Center= -3.4D-08, -4.0D-14, 1.4D+00, r^2= 1.2D-02 + Vector 1 Occ=2.000000D+00 E=-2.464865D+01 + MO Center= -1.5D-08, -6.5D-14, 1.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471991 2 F s - Vector 2 Occ=2.000000D+00 E=-1.023408D+01 - MO Center= -3.1D-07, 2.4D-14, 1.8D-04, r^2= 2.8D-02 + Vector 2 Occ=2.000000D+00 E=-1.023419D+01 + MO Center= -1.4D-07, 7.4D-14, 1.8D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562836 1 C s 2 0.464022 1 C s - Vector 3 Occ=2.000000D+00 E=-1.197628D+00 - MO Center= -2.7D-05, -7.2D-11, 1.2D+00, r^2= 4.2D-01 + Vector 3 Occ=2.000000D+00 E=-1.197580D+00 + MO Center= -7.6D-06, -1.5D-11, 1.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.575416 2 F s 23 0.461294 2 F s - 15 -0.194606 2 F s 6 0.139378 1 C s - 14 -0.120332 2 F s 22 -0.079900 2 F pz - 9 0.065770 1 C pz 2 -0.052875 1 C s - 26 -0.050522 2 F pz 5 0.046523 1 C pz + 19 0.575399 2 F s 23 0.461267 2 F s + 15 -0.194598 2 F s 6 0.139423 1 C s + 14 -0.120328 2 F s 22 -0.079938 2 F pz + 9 0.065770 1 C pz 2 -0.052891 1 C s + 26 -0.050587 2 F pz 5 0.046534 1 C pz - Vector 4 Occ=2.000000D+00 E=-7.012958D-01 - MO Center= -4.4D-04, 3.9D-10, 1.2D-01, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.014053D-01 + MO Center= -2.6D-04, 3.4D-10, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.466568 1 C s 10 0.310428 1 C s - 23 -0.221248 2 F s 19 -0.191491 2 F s - 2 -0.166921 1 C s 22 -0.129391 2 F pz - 1 -0.104743 1 C s 18 -0.091415 2 F pz - 26 -0.090617 2 F pz 27 0.090721 3 H s + 6 0.466556 1 C s 10 0.310669 1 C s + 23 -0.221184 2 F s 19 -0.191487 2 F s + 2 -0.166925 1 C s 22 -0.129166 2 F pz + 1 -0.104746 1 C s 18 -0.091248 2 F pz + 30 0.090863 4 H s 33 0.090863 5 H s - Vector 5 Occ=2.000000D+00 E=-4.861011D-01 - MO Center= -1.8D-02, -1.9D-08, 8.7D-01, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-4.860605D-01 + MO Center= -1.5D-02, -1.2D-08, 8.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355013 2 F pz 26 0.328028 2 F pz - 18 0.248836 2 F pz 9 -0.243777 1 C pz - 5 -0.155747 1 C pz 10 0.130577 1 C s - 23 0.116536 2 F s 19 0.110170 2 F s - 13 -0.060588 1 C pz 30 0.059035 4 H s + 22 0.355216 2 F pz 26 0.327973 2 F pz + 18 0.248958 2 F pz 9 -0.244002 1 C pz + 5 -0.155821 1 C pz 10 0.130297 1 C s + 23 0.116949 2 F s 19 0.110444 2 F s + 13 -0.060783 1 C pz 30 0.058467 4 H s - Vector 6 Occ=2.000000D+00 E=-4.850784D-01 - MO Center= -1.1D-01, -6.2D-07, 5.0D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-4.851369D-01 + MO Center= 1.2D-01, -2.2D-08, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.274698 2 F py 8 0.265936 1 C py - 25 0.246827 2 F py 17 0.193451 2 F py - 12 0.172206 1 C py 4 0.168329 1 C py - 31 0.111700 4 H s 34 -0.111700 5 H s - 30 0.106023 4 H s 33 -0.106023 5 H s + 20 0.274217 2 F px 7 0.265891 1 C px + 24 0.246243 2 F px 16 0.193092 2 F px + 11 0.172357 1 C px 3 0.168290 1 C px + 28 0.131100 3 H s 27 0.124648 3 H s + 31 -0.062322 4 H s 34 -0.062322 5 H s - Vector 7 Occ=2.000000D+00 E=-4.850666D-01 - MO Center= 1.2D-01, 6.4D-07, 5.0D-01, r^2= 1.4D+00 + Vector 7 Occ=2.000000D+00 E=-4.851175D-01 + MO Center= -1.1D-01, 3.4D-08, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.274411 2 F px 7 0.265638 1 C px - 24 0.246505 2 F px 16 0.193239 2 F px - 11 0.172231 1 C px 3 0.168121 1 C px - 28 0.131272 3 H s 27 0.124980 3 H s - 31 -0.061734 4 H s 34 -0.061733 5 H s + 21 0.274468 2 F py 8 0.266090 1 C py + 25 0.246519 2 F py 17 0.193276 2 F py + 12 0.172362 1 C py 4 0.168427 1 C py + 31 0.111799 4 H s 34 -0.111799 5 H s + 30 0.106100 4 H s 33 -0.106100 5 H s - Vector 8 Occ=2.000000D+00 E=-3.450597D-01 - MO Center= -1.3D-01, 1.3D-07, 6.9D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-3.450884D-01 + MO Center= 1.3D-01, 4.1D-07, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.379232 2 F py 21 0.355028 2 F py - 17 0.256786 2 F py 8 -0.205616 1 C py - 31 -0.194126 4 H s 34 0.194125 5 H s - 4 -0.135722 1 C py 30 -0.112661 4 H s - 33 0.112661 5 H s 32 -0.083117 4 H s + 24 0.379493 2 F px 20 0.355243 2 F px + 16 0.256952 2 F px 28 -0.223986 3 H s + 7 -0.205354 1 C px 3 -0.135557 1 C px + 27 -0.129995 3 H s 31 0.111939 4 H s + 34 0.111938 5 H s 29 -0.095868 3 H s - Vector 9 Occ=2.000000D+00 E=-3.450411D-01 - MO Center= 1.3D-01, -1.3D-07, 6.9D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-3.450755D-01 + MO Center= -1.3D-01, -4.1D-07, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.379286 2 F px 20 0.355016 2 F px - 16 0.256787 2 F px 28 -0.223981 3 H s - 7 -0.205652 1 C px 3 -0.135728 1 C px - 27 -0.130106 3 H s 31 0.111974 4 H s - 34 0.111974 5 H s 29 -0.095812 3 H s + 25 0.379414 2 F py 21 0.355211 2 F py + 17 0.256922 2 F py 8 -0.205413 1 C py + 31 -0.194058 4 H s 34 0.194059 5 H s + 4 -0.135602 1 C py 30 -0.112590 4 H s + 33 0.112590 5 H s 32 -0.083036 4 H s - Vector 10 Occ=0.000000D+00 E= 6.121656D-02 - MO Center= -3.3D-03, 6.4D-11, -3.8D-01, r^2= 4.7D+00 + Vector 10 Occ=0.000000D+00 E= 6.108169D-02 + MO Center= 7.4D-05, 7.3D-11, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.816642 1 C s 29 -0.909386 3 H s - 32 -0.913750 4 H s 35 -0.913750 5 H s - 13 -0.506505 1 C pz 6 0.183063 1 C s - 23 0.143447 2 F s 9 -0.112217 1 C pz - 5 -0.088915 1 C pz 2 -0.083253 1 C s + 10 1.817724 1 C s 29 -0.912576 3 H s + 32 -0.912504 4 H s 35 -0.912504 5 H s + 13 -0.504381 1 C pz 6 0.183343 1 C s + 23 0.142022 2 F s 9 -0.112031 1 C pz + 5 -0.088693 1 C pz 2 -0.083358 1 C s - Vector 11 Occ=0.000000D+00 E= 1.009164D-01 - MO Center= -3.2D-03, -4.5D-10, 3.8D-02, r^2= 2.3D+00 + Vector 11 Occ=0.000000D+00 E= 1.007988D-01 + MO Center= -2.5D-03, -2.5D-10, 3.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.057065 1 C pz 23 -0.826390 2 F s - 10 0.821309 1 C s 26 0.498972 2 F pz - 9 0.274969 1 C pz 22 0.211712 2 F pz - 6 0.194765 1 C s 32 -0.174271 4 H s - 35 -0.174271 5 H s 19 -0.169981 2 F s + 13 1.058380 1 C pz 23 -0.826503 2 F s + 10 0.816775 1 C s 26 0.498686 2 F pz + 9 0.274826 1 C pz 22 0.211810 2 F pz + 6 0.194610 1 C s 32 -0.171301 4 H s + 35 -0.171301 5 H s 19 -0.169911 2 F s - Vector 12 Occ=0.000000D+00 E= 1.199310D-01 - MO Center= -7.3D-01, 3.9D-08, -4.8D-01, r^2= 4.3D+00 + Vector 12 Occ=0.000000D+00 E= 1.198885D-01 + MO Center= 7.3D-01, 1.7D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.718550 4 H s 35 -1.718550 5 H s - 12 -1.080110 1 C py 8 -0.254269 1 C py - 4 -0.176475 1 C py 25 0.104867 2 F py - 31 0.053435 4 H s 34 -0.053435 5 H s - 30 0.027943 4 H s 33 -0.027943 5 H s + 29 1.984227 3 H s 11 -1.078203 1 C px + 32 -0.991189 4 H s 35 -0.991189 5 H s + 7 -0.254555 1 C px 3 -0.176502 1 C px + 24 0.104520 2 F px 28 0.060313 3 H s + 27 0.032287 3 H s 31 -0.030694 4 H s - Vector 13 Occ=0.000000D+00 E= 1.200421D-01 - MO Center= 7.4D-01, -3.9D-08, -4.8D-01, r^2= 4.3D+00 + Vector 13 Occ=0.000000D+00 E= 1.199019D-01 + MO Center= -7.3D-01, -1.8D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.985857 3 H s 11 -1.078489 1 C px - 32 -0.989668 4 H s 35 -0.989668 5 H s - 7 -0.254472 1 C px 3 -0.176484 1 C px - 24 0.104553 2 F px 28 0.060397 3 H s - 27 0.032346 3 H s 31 -0.030828 4 H s + 32 1.718375 4 H s 35 -1.718375 5 H s + 12 -1.079840 1 C py 8 -0.254375 1 C py + 4 -0.176490 1 C py 25 0.104835 2 F py + 31 0.053453 4 H s 34 -0.053453 5 H s + 30 0.027960 4 H s 33 -0.027960 5 H s - Vector 14 Occ=0.000000D+00 E= 3.128520D-01 - MO Center= 2.2D-01, -4.9D-08, 4.1D-03, r^2= 2.9D+00 + Vector 14 Occ=0.000000D+00 E= 3.127024D-01 + MO Center= 2.2D-01, -4.7D-07, 4.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.586219 1 C py 31 -1.134232 4 H s - 34 1.134232 5 H s 25 -0.269525 2 F py - 32 0.178441 4 H s 35 -0.178441 5 H s - 21 -0.103261 2 F py 17 -0.083447 2 F py - 30 -0.076611 4 H s 33 0.076611 5 H s + 12 1.586481 1 C py 31 -1.134223 4 H s + 34 1.134221 5 H s 25 -0.269675 2 F py + 32 0.178242 4 H s 35 -0.178242 5 H s + 21 -0.103190 2 F py 17 -0.083435 2 F py + 30 -0.076607 4 H s 33 0.076607 5 H s - Vector 15 Occ=0.000000D+00 E= 3.129577D-01 - MO Center= -2.2D-01, 4.9D-08, 4.2D-03, r^2= 2.9D+00 + Vector 15 Occ=0.000000D+00 E= 3.128075D-01 + MO Center= -2.2D-01, 4.7D-07, 4.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.587162 1 C px 28 -1.309868 3 H s - 31 0.655010 4 H s 34 0.655010 5 H s - 24 -0.269608 2 F px 29 0.205164 3 H s - 20 -0.103267 2 F px 32 -0.101811 4 H s - 35 -0.101811 5 H s 27 -0.088549 3 H s + 11 1.587170 1 C px 28 -1.310295 3 H s + 31 0.654676 4 H s 34 0.654679 5 H s + 24 -0.269728 2 F px 29 0.205038 3 H s + 20 -0.103218 2 F px 32 -0.101840 4 H s + 35 -0.101841 5 H s 27 -0.088588 3 H s - Vector 16 Occ=0.000000D+00 E= 4.319006D-01 - MO Center= 6.0D-05, -1.0D-10, -1.2D-02, r^2= 2.0D+00 + Vector 16 Occ=0.000000D+00 E= 4.317580D-01 + MO Center= 1.6D-04, 8.4D-12, -1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.222639 1 C pz 9 -0.792719 1 C pz - 6 -0.517922 1 C s 28 0.406648 3 H s - 31 0.405974 4 H s 34 0.405974 5 H s - 10 -0.367604 1 C s 23 -0.311941 2 F s - 5 -0.270297 1 C pz 22 -0.235387 2 F pz + 13 1.222316 1 C pz 9 -0.792215 1 C pz + 6 -0.517597 1 C s 28 0.408558 3 H s + 31 0.407663 4 H s 34 0.407663 5 H s + 10 -0.372506 1 C s 23 -0.310903 2 F s + 5 -0.270172 1 C pz 22 -0.235416 2 F pz - Vector 17 Occ=0.000000D+00 E= 4.831906D-01 - MO Center= -4.0D-04, 8.5D-12, -1.3D-01, r^2= 2.5D+00 + Vector 17 Occ=0.000000D+00 E= 4.830773D-01 + MO Center= -6.7D-04, 9.9D-10, -1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.805869 1 C s 28 -1.166140 3 H s - 31 -1.167069 4 H s 34 -1.167069 5 H s - 9 -0.467852 1 C pz 23 -0.438800 2 F s - 29 0.257324 3 H s 32 0.257039 4 H s - 35 0.257039 5 H s 6 0.206403 1 C s + 10 1.804727 1 C s 28 -1.165239 3 H s + 31 -1.166527 4 H s 34 -1.166527 5 H s + 9 -0.468935 1 C pz 23 -0.439385 2 F s + 29 0.257990 3 H s 32 0.256873 4 H s + 35 0.256873 5 H s 6 0.205995 1 C s - Vector 18 Occ=0.000000D+00 E= 5.648696D-01 - MO Center= -2.6D-01, -1.5D-07, -2.2D-01, r^2= 3.0D+00 + Vector 18 Occ=0.000000D+00 E= 5.647594D-01 + MO Center= 2.6D-01, -6.9D-07, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.918635 1 C py 32 -1.676479 4 H s - 35 1.676480 5 H s 8 -1.045108 1 C py - 31 0.459397 4 H s 34 -0.459397 5 H s - 4 -0.273449 1 C py 25 -0.131074 2 F py - 30 0.077366 4 H s 33 -0.077366 5 H s + 29 -1.935847 3 H s 11 1.919330 1 C px + 7 -1.044995 1 C px 32 0.968112 4 H s + 35 0.968116 5 H s 28 0.529527 3 H s + 3 -0.273424 1 C px 31 -0.265514 4 H s + 34 -0.265515 5 H s 24 -0.131201 2 F px - Vector 19 Occ=0.000000D+00 E= 5.648970D-01 - MO Center= 2.6D-01, 1.5D-07, -2.2D-01, r^2= 3.0D+00 + Vector 19 Occ=0.000000D+00 E= 5.647776D-01 + MO Center= -2.6D-01, 6.9D-07, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.935579 3 H s 11 1.919089 1 C px - 7 -1.044995 1 C px 32 0.968234 4 H s - 35 0.968233 5 H s 28 0.530207 3 H s - 3 -0.273428 1 C px 31 -0.265042 4 H s - 34 -0.265042 5 H s 24 -0.131114 2 F px + 12 1.918662 1 C py 32 -1.676685 4 H s + 35 1.676683 5 H s 8 -1.045075 1 C py + 31 0.459458 4 H s 34 -0.459457 5 H s + 4 -0.273443 1 C py 25 -0.131145 2 F py + 30 0.077369 4 H s 33 -0.077369 5 H s - Vector 20 Occ=0.000000D+00 E= 7.235712D-01 - MO Center= 2.5D-04, -2.3D-10, -3.1D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 7.234186D-01 + MO Center= -1.4D-04, -3.3D-10, -3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.056716 1 C s 6 -2.050856 1 C s - 29 -0.941106 3 H s 32 -0.940982 4 H s - 35 -0.940982 5 H s 13 -0.580879 1 C pz - 23 -0.491696 2 F s 26 0.459607 2 F pz - 28 -0.445840 3 H s 31 -0.445997 4 H s + 10 5.057190 1 C s 6 -2.051135 1 C s + 29 -0.940578 3 H s 32 -0.941319 4 H s + 35 -0.941319 5 H s 13 -0.580236 1 C pz + 23 -0.492109 2 F s 26 0.459284 2 F pz + 28 -0.445981 3 H s 31 -0.445983 4 H s - Vector 21 Occ=0.000000D+00 E= 1.005342D+00 - MO Center= 6.1D-05, -2.1D-10, 1.8D+00, r^2= 9.6D-01 + Vector 21 Occ=0.000000D+00 E= 1.005742D+00 + MO Center= 6.0D-05, -5.8D-10, 1.8D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.344295 2 F pz 22 -0.724379 2 F pz - 6 0.604697 1 C s 19 -0.422575 2 F s - 9 0.399761 1 C pz 10 -0.317452 1 C s - 23 0.282210 2 F s 18 -0.216822 2 F pz - 13 -0.092510 1 C pz 15 0.075856 2 F s + 26 1.344429 2 F pz 22 -0.724304 2 F pz + 6 0.604165 1 C s 19 -0.422736 2 F s + 9 0.399807 1 C pz 10 -0.315855 1 C s + 23 0.282184 2 F s 18 -0.216806 2 F pz + 13 -0.092689 1 C pz 15 0.075882 2 F s - Vector 22 Occ=0.000000D+00 E= 1.041176D+00 - MO Center= 4.1D-02, -2.8D-08, 1.4D+00, r^2= 1.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.041231D+00 + MO Center= 4.1D-02, -1.2D-07, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.338599 2 F py 21 -0.784725 2 F py - 12 -0.758011 1 C py 31 0.297012 4 H s - 34 -0.297012 5 H s 17 -0.260524 2 F py - 32 0.120549 4 H s 35 -0.120548 5 H s - 8 -0.060658 1 C py + 25 1.338571 2 F py 21 -0.784728 2 F py + 12 -0.757748 1 C py 31 0.296936 4 H s + 34 -0.296936 5 H s 17 -0.260529 2 F py + 32 0.120482 4 H s 35 -0.120482 5 H s + 8 -0.060714 1 C py - Vector 23 Occ=0.000000D+00 E= 1.041205D+00 - MO Center= -4.1D-02, 2.8D-08, 1.4D+00, r^2= 1.4D+00 + Vector 23 Occ=0.000000D+00 E= 1.041252D+00 + MO Center= -4.1D-02, 1.2D-07, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.338657 2 F px 20 -0.784725 2 F px - 11 -0.758334 1 C px 28 0.342865 3 H s - 16 -0.260521 2 F px 31 -0.171708 4 H s - 34 -0.171709 5 H s 29 0.139269 3 H s - 32 -0.069806 4 H s 35 -0.069806 5 H s + 24 1.338634 2 F px 20 -0.784730 2 F px + 11 -0.758129 1 C px 28 0.342820 3 H s + 16 -0.260525 2 F px 31 -0.171639 4 H s + 34 -0.171640 5 H s 29 0.139247 3 H s + 32 -0.069750 4 H s 35 -0.069751 5 H s - Vector 24 Occ=0.000000D+00 E= 1.693419D+00 - MO Center= -5.6D-05, 1.9D-10, 9.9D-01, r^2= 1.3D+00 + Vector 24 Occ=0.000000D+00 E= 1.693453D+00 + MO Center= -8.9D-05, 2.8D-10, 9.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -3.003343 2 F s 10 2.737543 1 C s - 19 1.780106 2 F s 26 1.352571 2 F pz - 9 0.658000 1 C pz 13 0.484206 1 C pz - 28 -0.464482 3 H s 31 -0.464794 4 H s - 34 -0.464794 5 H s 22 -0.291160 2 F pz + 23 -3.003304 2 F s 10 2.737448 1 C s + 19 1.780070 2 F s 26 1.352657 2 F pz + 9 0.658053 1 C pz 13 0.484211 1 C pz + 28 -0.464379 3 H s 31 -0.464732 4 H s + 34 -0.464732 5 H s 22 -0.291186 2 F pz - Vector 25 Occ=0.000000D+00 E= 2.189059D+00 - MO Center= -6.2D-03, -1.5D-08, -3.3D-01, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 2.188914D+00 + MO Center= -7.0D-04, 1.7D-10, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.465278 4 H s 34 1.465278 5 H s - 28 1.453891 3 H s 10 -1.301014 1 C s - 30 -0.870121 4 H s 33 -0.870121 5 H s - 27 -0.862823 3 H s 23 0.466673 2 F s - 9 0.386542 1 C pz 5 -0.329152 1 C pz + 28 1.460541 3 H s 31 1.462060 4 H s + 34 1.462060 5 H s 10 -1.301306 1 C s + 27 -0.867154 3 H s 30 -0.867984 4 H s + 33 -0.867984 5 H s 23 0.466855 2 F s + 9 0.386456 1 C pz 5 -0.329080 1 C pz - Vector 26 Occ=0.000000D+00 E= 2.206013D+00 - MO Center= -5.2D-01, -4.8D-07, -3.6D-01, r^2= 1.8D+00 + Vector 26 Occ=0.000000D+00 E= 2.205884D+00 + MO Center= 5.2D-01, -1.2D-06, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534275 4 H s 34 -1.534276 5 H s - 30 -1.002673 4 H s 33 1.002674 5 H s - 32 -0.846118 4 H s 35 0.846119 5 H s - 8 -0.702829 1 C py 4 0.494421 1 C py - 12 0.115230 1 C py 25 0.053685 2 F py + 28 1.772131 3 H s 27 -1.158101 3 H s + 29 -0.977069 3 H s 31 -0.885125 4 H s + 34 -0.885129 5 H s 7 -0.703172 1 C px + 30 0.578402 4 H s 33 0.578405 5 H s + 3 0.494623 1 C px 32 0.488197 4 H s - Vector 27 Occ=0.000000D+00 E= 2.206092D+00 - MO Center= 5.2D-01, 4.9D-07, -3.6D-01, r^2= 1.8D+00 + Vector 27 Occ=0.000000D+00 E= 2.205897D+00 + MO Center= -5.2D-01, 1.2D-06, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.777508 3 H s 27 -1.161277 3 H s - 29 -0.978055 3 H s 31 -0.879696 4 H s - 34 -0.879695 5 H s 7 -0.703245 1 C px - 30 0.575174 4 H s 33 0.575173 5 H s - 3 0.494665 1 C px 32 0.487234 4 H s + 31 1.534287 4 H s 34 -1.534285 5 H s + 30 -1.002679 4 H s 33 1.002677 5 H s + 32 -0.846119 4 H s 35 0.846118 5 H s + 8 -0.702818 1 C py 4 0.494408 1 C py + 12 0.115219 1 C py 25 0.053690 2 F py - Vector 28 Occ=0.000000D+00 E= 2.779132D+00 - MO Center= 2.0D-05, 1.2D-11, -1.1D-01, r^2= 8.4D-01 + Vector 28 Occ=0.000000D+00 E= 2.778984D+00 + MO Center= 1.3D-05, 2.2D-11, -1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.664096 1 C pz 5 -1.306811 1 C pz - 10 1.068084 1 C s 13 -0.710248 1 C pz - 28 -0.426739 3 H s 31 -0.426750 4 H s - 34 -0.426750 5 H s 26 0.295200 2 F pz - 27 0.285410 3 H s 30 0.285423 4 H s + 9 1.664111 1 C pz 5 -1.306829 1 C pz + 10 1.068058 1 C s 13 -0.710250 1 C pz + 28 -0.426607 3 H s 31 -0.426689 4 H s + 34 -0.426689 5 H s 26 0.295208 2 F pz + 27 0.285327 3 H s 30 0.285401 4 H s - Vector 29 Occ=0.000000D+00 E= 2.840099D+00 - MO Center= 1.5D-02, -2.2D-08, 5.5D-03, r^2= 9.2D-01 + Vector 29 Occ=0.000000D+00 E= 2.839980D+00 + MO Center= 1.5D-02, -6.0D-08, 5.5D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.598790 1 C py 4 -1.258818 1 C py - 12 -1.100493 1 C py 30 -0.532164 4 H s - 33 0.532164 5 H s 31 0.417536 4 H s - 34 -0.417536 5 H s 32 0.365162 4 H s - 35 -0.365162 5 H s 25 0.046695 2 F py + 8 1.598800 1 C py 4 -1.258823 1 C py + 12 -1.100500 1 C py 30 -0.532155 4 H s + 33 0.532154 5 H s 31 0.417515 4 H s + 34 -0.417514 5 H s 32 0.365187 4 H s + 35 -0.365186 5 H s 25 0.046693 2 F py - Vector 30 Occ=0.000000D+00 E= 2.840219D+00 - MO Center= -1.5D-02, 2.2D-08, 5.5D-03, r^2= 9.2D-01 + Vector 30 Occ=0.000000D+00 E= 2.840090D+00 + MO Center= -1.5D-02, 6.0D-08, 5.5D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.598573 1 C px 3 -1.258722 1 C px - 11 -1.100571 1 C px 27 -0.614688 3 H s - 28 0.482538 3 H s 29 0.421348 3 H s - 30 0.307399 4 H s 33 0.307400 5 H s - 31 -0.241268 4 H s 34 -0.241269 5 H s + 7 1.598604 1 C px 3 -1.258742 1 C px + 11 -1.100585 1 C px 27 -0.614626 3 H s + 28 0.482439 3 H s 29 0.421415 3 H s + 30 0.307392 4 H s 33 0.307394 5 H s + 31 -0.241257 4 H s 34 -0.241259 5 H s - Vector 31 Occ=0.000000D+00 E= 6.083909D+00 - MO Center= 2.5D-03, 1.6D-08, 1.4D+00, r^2= 3.6D-01 + Vector 31 Occ=0.000000D+00 E= 6.083968D+00 + MO Center= 2.5D-03, 1.7D-08, 1.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.412949 2 F py 17 -1.250990 2 F py - 25 -0.631065 2 F py 12 0.276504 1 C py - 31 -0.078595 4 H s 34 0.078595 5 H s - 8 -0.071236 1 C py 32 -0.064279 4 H s - 35 0.064279 5 H s 4 0.050627 1 C py + 21 1.412950 2 F py 17 -1.250989 2 F py + 25 -0.631063 2 F py 12 0.276491 1 C py + 31 -0.078591 4 H s 34 0.078592 5 H s + 8 -0.071229 1 C py 32 -0.064276 4 H s + 35 0.064276 5 H s 4 0.050624 1 C py - Vector 32 Occ=0.000000D+00 E= 6.083925D+00 - MO Center= -2.5D-03, -1.6D-08, 1.4D+00, r^2= 3.6D-01 + Vector 32 Occ=0.000000D+00 E= 6.083979D+00 + MO Center= -2.5D-03, -1.7D-08, 1.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.412956 2 F px 16 -1.250990 2 F px - 24 -0.631087 2 F px 11 0.276573 1 C px - 28 -0.090721 3 H s 29 -0.074204 3 H s - 7 -0.071238 1 C px 3 0.050628 1 C px - 31 0.045467 4 H s 34 0.045467 5 H s + 24 -0.631084 2 F px 11 0.276561 1 C px + 28 -0.090718 3 H s 29 -0.074205 3 H s + 7 -0.071232 1 C px 3 0.050625 1 C px + 31 0.045466 4 H s 34 0.045465 5 H s - Vector 33 Occ=0.000000D+00 E= 6.098646D+00 - MO Center= 1.3D-06, -1.1D-10, 1.4D+00, r^2= 3.7D-01 + Vector 33 Occ=0.000000D+00 E= 6.098767D+00 + MO Center= 7.1D-06, -1.2D-10, 1.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.446174 2 F pz 18 -1.256687 2 F pz - 26 -0.715007 2 F pz 23 0.341283 2 F s - 10 -0.319326 1 C s 13 -0.179035 1 C pz - 19 -0.158127 2 F s 9 0.085692 1 C pz - 5 -0.075738 1 C pz 29 0.029685 3 H s + 22 1.446190 2 F pz 18 -1.256683 2 F pz + 26 -0.715050 2 F pz 23 0.341312 2 F s + 10 -0.319372 1 C s 13 -0.179034 1 C pz + 19 -0.158131 2 F s 9 0.085666 1 C pz + 5 -0.075731 1 C pz 29 0.029677 3 H s - Vector 34 Occ=0.000000D+00 E= 2.331020D+01 - MO Center= -3.0D-06, -3.8D-13, -1.3D-03, r^2= 9.6D-02 + Vector 34 Occ=0.000000D+00 E= 2.331008D+01 + MO Center= -3.2D-06, -3.3D-13, -1.3D-03, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -2.173141 1 C s 1 2.026011 1 C s - 10 -0.503257 1 C s 6 0.468658 1 C s - 29 0.100367 3 H s 32 0.100416 4 H s - 35 0.100416 5 H s 13 0.047401 1 C pz - 26 0.028719 2 F pz + 10 -0.503255 1 C s 6 0.468658 1 C s + 29 0.100366 3 H s 32 0.100416 4 H s + 35 0.100416 5 H s 13 0.047399 1 C pz + 26 0.028720 2 F pz - Vector 35 Occ=0.000000D+00 E= 6.671980D+01 - MO Center= -1.9D-07, 2.8D-14, 1.4D+00, r^2= 2.7D-02 + Vector 35 Occ=0.000000D+00 E= 6.671984D+01 + MO Center= -2.0D-07, -1.9D-12, 1.4D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.394457 2 F s 14 2.325824 2 F s 23 -0.235720 2 F s 19 0.209429 2 F s - 10 0.167168 1 C s 26 0.072402 2 F pz + 10 0.167168 1 C s 26 0.072401 2 F pz 13 0.048851 1 C pz 28 -0.033137 3 H s 31 -0.033151 4 H s 34 -0.033151 5 H s @@ -979,24 +977,22 @@ task dft property - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - 1 1 0 0 0.000669 0.000334 0.000334 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.990887 -11.264047 -11.264047 21.537207 + 1 1 0 0 -0.000057 -0.000028 -0.000028 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.989256 -11.263231 -11.263231 21.537207 - 2 2 0 0 -8.697129 -7.178947 -7.178947 5.660765 + 2 2 0 0 -8.698009 -7.179387 -7.179387 5.660765 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000944 -0.000472 -0.000472 0.000000 - 2 0 2 0 -8.698443 -7.177862 -7.177862 5.657280 + 2 1 0 1 -0.000573 -0.000287 -0.000287 0.000000 + 2 0 2 0 -8.698099 -7.177690 -7.177690 5.657280 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -11.632428 -37.208906 -37.208906 62.785385 + 2 0 0 2 -11.629453 -37.207419 -37.207419 62.785385 ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- - 0 giaofock schwarz done = 100.00% - 0 giaofock schwarz done = 100.00% NWChem CPHF Module ------------------ @@ -1015,19 +1011,6 @@ task dft property dielectric constant -eps- = 78.00 screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian - -lineq- algorithm = 0 - -bem- low level = 2 - -bem- from -octahedral- - gaussian surface charge width = 0.98000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 solvent accessible surface -------------------------- @@ -1051,6 +1034,19 @@ task dft property molecular surface = 65.836 angstrom**2 molecular volume = 37.565 angstrom**3 G(cav/disp) = 1.189 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 ...... end of -cosmo- initialization ...... @@ -1064,7 +1060,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 2.0295111443191895E-007 + SCF residual: 1.9901462536081851E-007 Iterative solution of linear equations @@ -1073,166 +1069,166 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 3.7 + Start time 6.6 iter nsub residual time ---- ------ -------- --------- - 1 3 2.18D-01 4.2 - 2 6 5.89D-03 4.8 - 3 9 4.27D-04 5.4 - 4 12 2.06D-05 6.0 + 1 3 2.19D-01 7.5 + 2 6 5.88D-03 8.3 + 3 9 4.27D-04 9.1 + 4 12 2.06D-05 10.1 Wrote CPHF data to ./ch3f_notrans_cosmo_dat.shieldcphf Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 243.2540 -0.0000 -0.0018 - -0.0000 243.2765 0.0000 - -0.0018 0.0000 258.4031 + 243.2752 0.0000 -0.0052 + 0.0000 243.2847 0.0000 + -0.0052 0.0000 258.4060 Paramagnetic - -160.8460 -0.0000 -0.0696 - -0.0000 -160.8780 -0.0000 - -0.0696 -0.0000 -68.8220 + -160.8018 -0.0000 -0.0699 + -0.0000 -160.8079 -0.0000 + -0.0699 -0.0000 -68.7727 Total Shielding Tensor - 82.4080 -0.0000 -0.0714 - -0.0000 82.3984 -0.0000 - -0.0714 -0.0000 189.5811 + 82.4734 -0.0000 -0.0751 + -0.0000 82.4768 -0.0000 + -0.0751 -0.0000 189.6333 - isotropic = 118.1292 - anisotropy = 107.1780 + isotropic = 118.1945 + anisotropy = 107.1583 Principal Components and Axis System 1 2 3 - 189.5812 82.4079 82.3984 + 189.6334 82.4768 82.4733 - 1 -0.0007 1.0000 0.0000 - 2 -0.0000 -0.0000 1.0000 - 3 1.0000 0.0007 0.0000 + 1 -0.0007 -0.0000 1.0000 + 2 -0.0000 1.0000 0.0000 + 3 1.0000 0.0000 0.0007 Atom: 2 F Diamagnetic - 466.2486 0.0000 0.0079 - 0.0000 466.2469 0.0000 - 0.0079 0.0000 493.9760 + 466.2166 0.0000 0.0057 + 0.0000 466.2154 0.0000 + 0.0057 0.0000 493.9763 Paramagnetic - 29.6553 -0.0000 -0.0932 - -0.0000 29.6521 0.0000 - -0.0932 0.0000 -75.8267 + 29.6241 0.0000 -0.0872 + 0.0000 29.5420 0.0000 + -0.0872 0.0000 -75.8759 Total Shielding Tensor - 495.9039 -0.0000 -0.0853 - -0.0000 495.8990 0.0000 - -0.0853 0.0000 418.1494 + 495.8407 0.0000 -0.0815 + 0.0000 495.7573 0.0000 + -0.0815 0.0000 418.1005 - isotropic = 469.9841 - anisotropy = 38.8799 + isotropic = 469.8995 + anisotropy = 38.9119 Principal Components and Axis System 1 2 3 - 495.9040 495.8990 418.1493 + 495.8408 495.7573 418.1004 - 1 1.0000 0.0000 0.0011 - 2 -0.0000 1.0000 -0.0000 - 3 -0.0011 -0.0000 1.0000 + 1 1.0000 -0.0000 0.0010 + 2 0.0000 1.0000 -0.0000 + 3 -0.0010 0.0000 1.0000 Atom: 3 H Diamagnetic - 35.4589 -0.0000 -6.1017 - -0.0000 22.8842 0.0000 - -6.1017 0.0000 28.6886 + 35.4669 0.0000 -6.1013 + 0.0000 22.8916 0.0000 + -6.1013 0.0000 28.6956 Paramagnetic - -7.2693 0.0000 3.3321 - 0.0000 2.3625 -0.0000 - 3.3321 -0.0000 2.8260 + -7.2683 0.0000 3.3321 + 0.0000 2.3619 -0.0000 + 3.3321 -0.0000 2.8251 Total Shielding Tensor - 28.1896 0.0000 -2.7697 - 0.0000 25.2467 -0.0000 - -2.7697 -0.0000 31.5146 + 28.1986 0.0000 -2.7693 + 0.0000 25.2536 -0.0000 + -2.7693 -0.0000 31.5207 - isotropic = 28.3170 - anisotropy = 7.1482 + isotropic = 28.3243 + anisotropy = 7.1469 Principal Components and Axis System 1 2 3 - 33.0825 26.6218 25.2467 + 33.0889 26.6304 25.2536 - 1 -0.4926 0.8702 -0.0000 + 1 -0.4928 0.8702 -0.0000 2 -0.0000 0.0000 1.0000 - 3 0.8702 0.4926 -0.0000 + 3 0.8702 0.4928 -0.0000 Atom: 4 H Diamagnetic - 26.0410 -5.4456 3.0509 - -5.4456 32.3305 -5.2839 - 3.0509 -5.2839 28.7067 + 26.0415 -5.4474 3.0510 + -5.4474 32.3305 -5.2845 + 3.0510 -5.2845 28.7041 Paramagnetic - -0.0501 4.1751 -1.6675 - 4.1751 -4.8690 2.8891 - -1.6675 2.8891 2.8207 + -0.0480 4.1748 -1.6674 + 4.1748 -4.8649 2.8884 + -1.6674 2.8884 2.8191 Total Shielding Tensor - 25.9909 -1.2704 1.3835 - -1.2704 27.4616 -2.3948 - 1.3835 -2.3948 31.5274 + 25.9935 -1.2727 1.3835 + -1.2727 27.4656 -2.3961 + 1.3835 -2.3961 31.5232 - isotropic = 28.3266 - anisotropy = 7.1448 + isotropic = 28.3274 + anisotropy = 7.1424 Principal Components and Axis System 1 2 3 - 33.0899 26.6317 25.2584 + 33.0890 26.6340 25.2593 - 1 0.2459 -0.4342 0.8666 - 2 -0.4260 0.7547 0.4990 - 3 0.8707 0.4919 -0.0006 + 1 0.2462 -0.4345 0.8664 + 2 -0.4266 0.7541 0.4994 + 3 0.8703 0.4925 -0.0003 Atom: 5 H Diamagnetic - 26.0410 5.4456 3.0509 - 5.4456 32.3305 5.2839 - 3.0509 5.2839 28.7067 + 26.0415 5.4474 3.0510 + 5.4474 32.3305 5.2845 + 3.0510 5.2845 28.7041 Paramagnetic - -0.0501 -4.1751 -1.6675 - -4.1751 -4.8690 -2.8891 - -1.6675 -2.8891 2.8207 + -0.0480 -4.1748 -1.6674 + -4.1748 -4.8649 -2.8884 + -1.6674 -2.8884 2.8191 Total Shielding Tensor - 25.9909 1.2704 1.3835 - 1.2704 27.4616 2.3948 - 1.3835 2.3948 31.5274 + 25.9935 1.2727 1.3835 + 1.2727 27.4656 2.3961 + 1.3835 2.3961 31.5232 - isotropic = 28.3266 - anisotropy = 7.1448 + isotropic = 28.3274 + anisotropy = 7.1424 Principal Components and Axis System 1 2 3 - 33.0899 26.6317 25.2584 + 33.0890 26.6340 25.2593 - 1 0.2459 0.4342 0.8666 - 2 0.4260 0.7547 -0.4990 - 3 0.8707 -0.4919 -0.0006 + 1 0.2462 0.4345 0.8664 + 2 0.4266 0.7541 -0.4994 + 3 0.8703 -0.4925 -0.0003 - Task times cpu: 6.1s wall: 6.1s + Task times cpu: 10.2s wall: 10.2s NWChem Input Module @@ -1249,25 +1245,31 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 743 743 2.10e+05 1829 1.13e+05 136 0 1872 -number of processes/call 1.01e+00 1.73e+00 1.05e+00 0.00e+00 0.00e+00 -bytes total: 2.62e+07 2.59e+06 1.75e+07 5.41e+03 0.00e+00 1.50e+04 -bytes remote: 5.22e+06 6.18e+05 5.10e+06 -4.39e+03 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 216800 bytes +calls: 697 682 3.76e+05 3152 2.10e+05 200 0 868 +number of processes/call 1.77e+13 -7.72e+13 2.83e+12 0.00e+00 0.00e+00 +bytes total: 3.71e+07 3.90e+06 2.90e+07 9.80e+03 0.00e+00 6.94e+03 +bytes remote: 6.94e+06 2.66e+05 1.21e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 375480 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 105, address 0x7fa366c049b8: + type of elements: double precision + number of elements: 29185714 + address of client space: 0x7fa366c04a40 + index for client space: 17541886655433 + total number of bytes: 233485856 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 29 51 - current total bytes 0 0 - maximum total bytes 1791224 22511624 - maximum total K-bytes 1792 22512 - maximum total M-bytes 2 23 + current number of blocks 1 0 + maximum number of blocks 30 59 + current total bytes 233485856 0 + maximum total bytes 236948376 22511656 + maximum total K-bytes 236949 22512 + maximum total M-bytes 237 23 CITATION @@ -1275,33 +1277,52 @@ MA usage statistics: 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, - 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. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, 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, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, 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. T. Wong, Z. Zhang. - Total times cpu: 6.1s wall: 6.2s + Total times cpu: 10.3s wall: 10.3s diff --git a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out index 4856054778..a8e53ed0af 100644 --- a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out +++ b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out @@ -1,4 +1,4 @@ - argument 1 = ch3f_trans_cam_nmr.nw + argument 1 = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw @@ -57,15 +57,15 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2017 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -90,20 +90,21 @@ task dft property Job information --------------- - hostname = kohn - program = ../../../bin/LINUX64/nwchem - date = Wed Sep 20 11:29:39 2017 + hostname = we27962 + program = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem + date = Sat Nov 13 18:11:46 2021 - compiled = Wed_Sep_20_10:10:43_2017 - source = /home/niri/nwchem/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29444 - ga revision = N/A - input = ch3f_trans_cam_nmr.nw + compiled = Sat_Nov_13_11:30:56_2021 + source = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem + nwchem branch = 7.0.0 + nwchem revision = 9a824d52 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw prefix = ch3f_trans_cam_nmr. data base = ./ch3f_trans_cam_nmr.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -111,10 +112,10 @@ task dft property Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 73074072 doubles = 557.5 Mbytes + stack = 73074073 doubles = 557.5 Mbytes + global = 41756615 doubles = 318.6 Mbytes (distinct from heap & stack) + total = 187904760 doubles = 1433.6 Mbytes verify = yes hardfail = no @@ -215,9 +216,6 @@ task dft property - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -349,7 +347,7 @@ task dft property 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: 35 number of shells: 23 @@ -397,7 +395,7 @@ task dft property 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 @@ -428,38 +426,34 @@ task dft property Grid_pts file = ./ch3f_trans_cam_nmr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 18 Max. recs in file = 765997 + Max. records in memory = 35 Max. recs in file = 506625431 - Grid integrated density: 17.999997603676 - Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.89 12885352 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 43.46 43457240 + Stack Space remaining (MW): 73.07 73073708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.6531679185 -1.77D+02 1.43D-02 5.15D-01 0.5 - Grid integrated density: 17.999997617288 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 2 -139.6666941707 -1.35D-02 7.27D-03 3.99D-01 0.7 - d= 0,ls=0.0,diis 3 -139.6973921489 -3.07D-02 1.42D-03 2.70D-02 1.0 - d= 0,ls=0.0,diis 4 -139.6990027154 -1.61D-03 3.72D-04 7.74D-04 1.3 - d= 0,ls=0.0,diis 5 -139.6990819636 -7.92D-05 7.21D-05 2.51D-05 1.6 + d= 0,ls=0.0,diis 1 -139.6531680749 -1.77D+02 1.43D-02 5.15D-01 0.7 + d= 0,ls=0.0,diis 2 -139.6666942997 -1.35D-02 7.27D-03 3.99D-01 1.3 + d= 0,ls=0.0,diis 3 -139.6973921486 -3.07D-02 1.42D-03 2.70D-02 2.0 + d= 0,ls=0.0,diis 4 -139.6990027157 -1.61D-03 3.72D-04 7.74D-04 2.7 + d= 0,ls=0.0,diis 5 -139.6990819634 -7.92D-05 7.21D-05 2.51D-05 3.2 Resetting Diis - d= 0,ls=0.0,diis 6 -139.6990844096 -2.45D-06 1.32D-05 1.15D-07 1.9 - d= 0,ls=0.0,diis 7 -139.6990844324 -2.28D-08 1.34D-06 4.44D-10 2.2 + d= 0,ls=0.0,diis 6 -139.6990844094 -2.45D-06 1.32D-05 1.15D-07 3.6 + d= 0,ls=0.0,diis 7 -139.6990844322 -2.28D-08 1.34D-06 4.44D-10 4.2 - Total DFT energy = -139.699084432376 - One electron energy = -266.574472978699 - Coulomb energy = 106.437400109082 - Exchange-Corr. energy = -16.979414157665 + Total DFT energy = -139.699084432237 + One electron energy = -266.574472977486 + Coulomb energy = 106.437400107730 + Exchange-Corr. energy = -16.979414157387 Nuclear repulsion energy = 37.417402594906 - Numeric. integr. density = 18.000000079973 + Numeric. integr. density = 18.000000079005 - Total iterative time = 2.1s + Total iterative time = 4.1s @@ -506,7 +500,7 @@ task dft property 24 0.222053 2 F px 16 0.179110 2 F px 3 0.175158 1 C px 11 0.175950 1 C px 28 0.143486 3 H s 27 0.128199 3 H s - 31 -0.071830 4 H s 34 -0.071831 5 H s + 31 -0.071830 4 H s 34 -0.071830 5 H s Vector 6 Occ=2.000000D+00 E=-5.580498D-01 MO Center= 8.8D-01, 3.0D+00, 5.4D+00, r^2= 1.4D+00 @@ -515,7 +509,7 @@ task dft property 8 0.276251 1 C py 21 0.255101 2 F py 25 0.222068 2 F py 17 0.179117 2 F py 4 0.175172 1 C py 12 0.175926 1 C py - 31 0.124322 4 H s 34 -0.124321 5 H s + 31 0.124321 4 H s 34 -0.124321 5 H s 30 0.111097 4 H s 33 -0.111097 5 H s Vector 7 Occ=2.000000D+00 E=-5.478233D-01 @@ -572,7 +566,7 @@ task dft property MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.772388 4 H s 35 -1.772387 5 H s + 32 1.772388 4 H s 35 -1.772388 5 H s 12 -1.093389 1 C py 8 -0.222145 1 C py 4 -0.169701 1 C py 25 0.099892 2 F py 17 0.026288 2 F py 21 0.025836 2 F py @@ -591,18 +585,18 @@ task dft property MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.631916 1 C py 31 -1.142359 4 H s - 34 1.142359 5 H s 25 -0.287390 2 F py - 32 0.126568 4 H s 35 -0.126568 5 H s + 12 1.631916 1 C py 31 -1.142361 4 H s + 34 1.142357 5 H s 25 -0.287390 2 F py + 32 0.126569 4 H s 35 -0.126568 5 H s 21 -0.096606 2 F py 17 -0.082566 2 F py - 30 -0.071956 4 H s 33 0.071956 5 H s + 30 -0.071957 4 H s 33 0.071956 5 H s Vector 15 Occ=0.000000D+00 E= 3.556839D-01 MO Center= 7.7D-01, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.632102 1 C px 28 -1.319568 3 H s - 31 0.659366 4 H s 34 0.659366 5 H s + 31 0.659363 4 H s 34 0.659369 5 H s 24 -0.287424 2 F px 29 0.146612 3 H s 20 -0.096619 2 F px 27 -0.083114 3 H s 16 -0.082576 2 F px 32 -0.072780 4 H s @@ -632,18 +626,18 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.885806 1 C px 29 -1.882506 3 H s - 7 -1.058208 1 C px 32 0.941436 4 H s - 35 0.941437 5 H s 28 0.543043 3 H s - 3 -0.274481 1 C px 31 -0.272874 4 H s + 7 -1.058208 1 C px 32 0.941438 4 H s + 35 0.941435 5 H s 28 0.543043 3 H s + 3 -0.274481 1 C px 31 -0.272875 4 H s 34 -0.272874 5 H s 24 -0.133384 2 F px Vector 19 Occ=0.000000D+00 E= 6.120381D-01 MO Center= 7.5D-01, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.885534 1 C py 32 -1.630708 4 H s - 35 1.630708 5 H s 8 -1.058250 1 C py - 31 0.471362 4 H s 34 -0.471362 5 H s + 12 1.885534 1 C py 32 -1.630707 4 H s + 35 1.630709 5 H s 8 -1.058250 1 C py + 31 0.471361 4 H s 34 -0.471362 5 H s 4 -0.274481 1 C py 25 -0.133345 2 F py 30 0.073314 4 H s 33 -0.073314 5 H s @@ -672,7 +666,7 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.336470 2 F py 21 -0.785192 2 F py - 12 -0.736100 1 C py 31 0.289692 4 H s + 12 -0.736100 1 C py 31 0.289693 4 H s 34 -0.289693 5 H s 17 -0.260422 2 F py 32 0.117588 4 H s 35 -0.117588 5 H s 8 -0.064254 1 C py @@ -683,9 +677,9 @@ task dft property ----- ------------ --------------- ----- ------------ --------------- 24 1.336523 2 F px 20 -0.785195 2 F px 11 -0.736343 1 C px 28 0.334466 3 H s - 16 -0.260420 2 F px 31 -0.167495 4 H s - 34 -0.167493 5 H s 29 0.135688 3 H s - 32 -0.068002 4 H s 35 -0.068001 5 H s + 16 -0.260420 2 F px 31 -0.167494 4 H s + 34 -0.167495 5 H s 29 0.135688 3 H s + 32 -0.068002 4 H s 35 -0.068002 5 H s Vector 24 Occ=0.000000D+00 E= 1.768589D+00 MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.3D+00 @@ -712,18 +706,18 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.761591 3 H s 27 -1.157671 3 H s - 29 -0.964085 3 H s 31 -0.881567 4 H s - 34 -0.881572 5 H s 7 -0.699941 1 C px - 30 0.579205 4 H s 33 0.579208 5 H s - 3 0.497458 1 C px 32 0.482012 4 H s + 29 -0.964085 3 H s 31 -0.881565 4 H s + 34 -0.881574 5 H s 7 -0.699941 1 C px + 30 0.579204 4 H s 33 0.579209 5 H s + 3 0.497458 1 C px 32 0.482011 4 H s Vector 27 Occ=0.000000D+00 E= 2.266080D+00 MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.526163 4 H s 34 -1.526160 5 H s - 30 -1.002869 4 H s 33 1.002867 5 H s - 32 -0.834974 4 H s 35 0.834972 5 H s + 31 1.526164 4 H s 34 -1.526159 5 H s + 30 -1.002870 4 H s 33 1.002866 5 H s + 32 -0.834974 4 H s 35 0.834971 5 H s 8 -0.699636 1 C py 4 0.497305 1 C py 12 0.111109 1 C py 25 0.052677 2 F py @@ -754,7 +748,7 @@ task dft property 7 1.596421 1 C px 3 -1.258423 1 C px 11 -1.093933 1 C px 27 -0.616197 3 H s 28 0.482529 3 H s 29 0.416795 3 H s - 30 0.308349 4 H s 33 0.308349 5 H s + 30 0.308348 4 H s 33 0.308349 5 H s 31 -0.241540 4 H s 34 -0.241540 5 H s Vector 31 Occ=0.000000D+00 E= 6.170269D+00 @@ -826,7 +820,7 @@ task dft property 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 1 1 0 0 -0.000104 -17.007586 -17.007586 34.015068 - 1 0 1 0 -0.000000 -51.022602 -51.022602 102.045203 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 1 0 0 1 -0.877410 -96.244978 -96.244978 191.612546 2 2 0 0 -8.793836 -39.366879 -39.366879 69.939923 @@ -842,9 +836,6 @@ task dft property ----------------------------------------- int_init: cando_txs set to always be F - 0 giaofock schwarz done = 100.00% - 0 giaofock schwarz done = 100.00% - 0 giaofock schwarz done = 100.00% NWChem CPHF Module ------------------ @@ -860,7 +851,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.0895740166570837E-005 + SCF residual: 1.0894958523469433E-005 Iterative solution of linear equations @@ -869,16 +860,16 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 4.0 + Start time 7.9 iter nsub residual time ---- ------ -------- --------- - 1 3 1.75D+00 4.7 - 2 6 1.37D-01 5.4 - 3 9 1.21D-02 6.1 - 4 12 8.45D-04 6.8 - 5 15 9.11D-05 7.5 + 1 3 1.75D+00 8.8 + 2 6 1.37D-01 10.1 + 3 9 1.21D-02 11.0 + 4 12 8.45D-04 12.4 + 5 15 9.11D-05 13.6 Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf @@ -886,8 +877,8 @@ Iterative solution of linear equations Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 243.3144 -0.0000 0.0002 - -0.0000 243.3172 0.0000 + 243.3144 0.0000 0.0002 + 0.0000 243.3172 0.0000 0.0002 0.0000 257.0833 Paramagnetic @@ -915,8 +906,8 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 464.5114 0.0000 0.0011 - 0.0000 464.5118 0.0000 + 464.5114 -0.0000 0.0011 + -0.0000 464.5118 0.0000 0.0011 0.0000 494.1448 Paramagnetic @@ -936,16 +927,16 @@ Iterative solution of linear equations 1 2 3 493.8464 493.8268 415.0189 - 1 0.8913 -0.4534 0.0003 - 2 0.4534 0.8913 -0.0001 + 1 0.8913 -0.4535 0.0003 + 2 0.4535 0.8913 -0.0001 3 -0.0003 0.0002 1.0000 Atom: 3 H Diamagnetic - 35.6095 -0.0000 -5.9841 - -0.0000 23.1593 0.0000 + 35.6095 0.0000 -5.9841 + 0.0000 23.1593 0.0000 -5.9841 0.0000 28.7129 Paramagnetic @@ -1030,7 +1021,7 @@ Iterative solution of linear equations - Task times cpu: 7.6s wall: 7.6s + Task times cpu: 13.6s wall: 13.6s NWChem Input Module @@ -1078,19 +1069,6 @@ Iterative solution of linear equations dielectric constant -eps- = 78.00 screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian - -lineq- algorithm = 0 - -bem- low level = 2 - -bem- from -octahedral- - gaussian surface charge width = 0.98000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 solvent accessible surface -------------------------- @@ -1114,6 +1092,19 @@ Iterative solution of linear equations molecular surface = 65.836 angstrom**2 molecular volume = 37.565 angstrom**3 G(cav/disp) = 1.189 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 ...... end of -cosmo- initialization ...... @@ -1133,7 +1124,7 @@ Iterative solution of linear equations 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: 35 number of shells: 23 @@ -1181,7 +1172,7 @@ Iterative solution of linear equations 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 @@ -1197,393 +1188,393 @@ Iterative solution of linear equations ch3f_trans_cam_nmr - Time after variat. SCF: 7.7 - Time prior to 1st pass: 7.7 + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 Grid_pts file = ./ch3f_trans_cam_nmr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 18 Max. recs in file = 765997 + Max. records in memory = 35 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12884968 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 43.46 43456856 + Stack Space remaining (MW): 73.07 73073708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.6990844324 -1.77D+02 3.72D-07 5.94D-11 8.0 - d= 0,ls=0.0,diis 2 -139.6990844324 -8.98D-12 6.97D-08 4.41D-11 8.3 + d= 0,ls=0.0,diis 1 -139.6990844324 -1.77D+02 3.72D-07 5.94D-11 14.2 + d= 0,ls=0.0,diis 2 -139.6990844324 -8.90D-12 6.97D-08 4.41D-11 14.6 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12884608 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 43.46 43456496 + Stack Space remaining (MW): 73.07 73073708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7044249397 -5.34D-03 2.26D-03 2.19D-03 8.6 - d= 0,ls=0.0,diis 2 -139.7050627273 -6.38D-04 4.20D-04 1.04D-03 8.9 - d= 0,ls=0.0,diis 3 -139.7051272900 -6.46D-05 2.63D-04 2.34D-04 9.3 - d= 0,ls=0.0,diis 4 -139.7051467847 -1.95D-05 4.60D-05 2.18D-06 9.6 - d= 0,ls=0.0,diis 5 -139.7051470916 -3.07D-07 1.24D-05 7.00D-07 9.9 - d= 0,ls=0.0,diis 6 -139.7051471765 -8.49D-08 2.64D-06 6.43D-09 10.2 + d= 0,ls=0.0,diis 1 -139.7043983714 -5.31D-03 2.24D-03 2.14D-03 15.0 + d= 0,ls=0.0,diis 2 -139.7050229551 -6.25D-04 4.15D-04 1.02D-03 15.8 + d= 0,ls=0.0,diis 3 -139.7050860202 -6.31D-05 2.60D-04 2.29D-04 16.4 + d= 0,ls=0.0,diis 4 -139.7051050292 -1.90D-05 4.57D-05 2.16D-06 16.8 + d= 0,ls=0.0,diis 5 -139.7051053320 -3.03D-07 1.24D-05 6.93D-07 17.3 + d= 0,ls=0.0,diis 6 -139.7051054158 -8.38D-08 2.60D-06 6.20D-09 18.1 - Total DFT energy = -139.705147176527 - One electron energy = -266.784493728562 - Coulomb energy = 106.547419678084 - Exchange-Corr. energy = -16.986450574257 + Total DFT energy = -139.705105415808 + One electron energy = -266.783418717062 + Coulomb energy = 106.546559072397 + Exchange-Corr. energy = -16.986381490655 Nuclear repulsion energy = 37.417402594906 - COSMO energy = 0.100974853302 + COSMO energy = 0.100733124606 - Numeric. integr. density = 18.000000077247 + Numeric. integr. density = 18.000000077336 - Total iterative time = 2.6s + Total iterative time = 4.4s COSMO solvation results ----------------------- - gas phase energy = -139.699084432423 - sol phase energy = -139.705147176527 - (electrostatic) solvation energy = 0.006062744104 ( 3.80 kcal/mol) + gas phase energy = -139.699084432439 + sol phase energy = -139.705105415808 + (electrostatic) solvation energy = 0.006020983368 ( 3.78 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.472008D+01 + Vector 1 Occ=2.000000D+00 E=-2.472004D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.548014 2 F s 15 0.471670 2 F s - Vector 2 Occ=2.000000D+00 E=-1.030639D+01 + Vector 2 Occ=2.000000D+00 E=-1.030651D+01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.563154 1 C s 2 0.463642 1 C s + 1 0.563154 1 C s 2 0.463641 1 C s - Vector 3 Occ=2.000000D+00 E=-1.276235D+00 + Vector 3 Occ=2.000000D+00 E=-1.276185D+00 MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.572229 2 F s 23 0.459696 2 F s - 15 -0.193724 2 F s 6 0.139922 1 C s - 14 -0.120037 2 F s 22 -0.079937 2 F pz - 9 0.066048 1 C pz 2 -0.053494 1 C s - 26 -0.049045 2 F pz 5 0.046711 1 C pz + 19 0.572212 2 F s 23 0.459666 2 F s + 15 -0.193716 2 F s 6 0.139969 1 C s + 14 -0.120033 2 F s 22 -0.079976 2 F pz + 9 0.066048 1 C pz 2 -0.053510 1 C s + 26 -0.049110 2 F pz 5 0.046722 1 C pz - Vector 4 Occ=2.000000D+00 E=-7.787900D-01 + Vector 4 Occ=2.000000D+00 E=-7.789036D-01 MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460834 1 C s 10 0.308981 1 C s - 23 -0.223773 2 F s 19 -0.192493 2 F s - 2 -0.165704 1 C s 22 -0.129196 2 F pz - 1 -0.104297 1 C s 18 -0.091886 2 F pz - 26 -0.092022 2 F pz 27 0.089839 3 H s + 6 0.460819 1 C s 10 0.309233 1 C s + 23 -0.223715 2 F s 19 -0.192492 2 F s + 2 -0.165707 1 C s 22 -0.128973 2 F pz + 1 -0.104299 1 C s 18 -0.091720 2 F pz + 26 -0.091738 2 F pz 27 0.089900 3 H s - Vector 5 Occ=2.000000D+00 E=-5.556896D-01 - MO Center= 9.0D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.281539 2 F py 8 0.261164 1 C py - 25 0.255220 2 F py 17 0.199001 2 F py - 12 0.170694 1 C py 4 0.165163 1 C py - 31 0.108039 4 H s 34 -0.108039 5 H s - 30 0.102605 4 H s 33 -0.102606 5 H s - - Vector 6 Occ=2.000000D+00 E=-5.556800D-01 + Vector 5 Occ=2.000000D+00 E=-5.557450D-01 MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.281520 2 F px 7 0.261132 1 C px - 24 0.255135 2 F px 16 0.198978 2 F px - 11 0.170899 1 C px 3 0.165124 1 C px - 28 0.123645 3 H s 27 0.117458 3 H s - 31 -0.063207 4 H s 34 -0.063206 5 H s + 20 0.281253 2 F px 7 0.261316 1 C px + 24 0.254804 2 F px 16 0.198778 2 F px + 11 0.170985 1 C px 3 0.165248 1 C px + 28 0.124169 3 H s 27 0.117861 3 H s + 31 -0.063039 4 H s 34 -0.063039 5 H s - Vector 7 Occ=2.000000D+00 E=-5.528500D-01 + Vector 6 Occ=2.000000D+00 E=-5.557257D-01 + MO Center= 9.0D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.281311 2 F py 8 0.261326 1 C py + 25 0.254908 2 F py 17 0.198826 2 F py + 12 0.170861 1 C py 4 0.165265 1 C py + 31 0.108138 4 H s 34 -0.108138 5 H s + 30 0.102685 4 H s 33 -0.102684 5 H s + + Vector 7 Occ=2.000000D+00 E=-5.528072D-01 MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355091 2 F pz 26 0.331387 2 F pz - 18 0.249513 2 F pz 9 -0.243371 1 C pz - 5 -0.155363 1 C pz 10 0.134949 1 C s - 23 0.111350 2 F s 19 0.110718 2 F s - 27 0.057702 3 H s 13 -0.057026 1 C pz + 22 0.355190 2 F pz 26 0.331233 2 F pz + 18 0.249563 2 F pz 9 -0.243528 1 C pz + 5 -0.155392 1 C pz 10 0.134627 1 C s + 23 0.111736 2 F s 19 0.110962 2 F s + 13 -0.057204 1 C pz 27 0.057044 3 H s - Vector 8 Occ=2.000000D+00 E=-4.112457D-01 - MO Center= 8.6D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.375787 2 F py 21 0.348524 2 F py - 17 0.252932 2 F py 8 -0.214204 1 C py - 31 -0.194067 4 H s 34 0.194067 5 H s - 4 -0.140297 1 C py 30 -0.113262 4 H s - 33 0.113262 5 H s 12 -0.081775 1 C py - - Vector 9 Occ=2.000000D+00 E=-4.112246D-01 + Vector 8 Occ=2.000000D+00 E=-4.112764D-01 MO Center= 1.1D+00, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.375841 2 F px 20 0.348508 2 F px - 16 0.252931 2 F px 28 -0.223902 3 H s - 7 -0.214247 1 C px 3 -0.140306 1 C px - 27 -0.130800 3 H s 31 0.111936 4 H s - 34 0.111936 5 H s 29 -0.094192 3 H s + 24 0.376058 2 F px 20 0.348743 2 F px + 16 0.253102 2 F px 28 -0.223913 3 H s + 7 -0.213951 1 C px 3 -0.140138 1 C px + 27 -0.130693 3 H s 31 0.111902 4 H s + 34 0.111901 5 H s 29 -0.094244 3 H s - Vector 10 Occ=0.000000D+00 E= 1.032221D-01 + Vector 9 Occ=2.000000D+00 E=-4.112649D-01 + MO Center= 8.6D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.375980 2 F py 21 0.348714 2 F py + 17 0.253074 2 F py 8 -0.214002 1 C py + 31 -0.193998 4 H s 34 0.193999 5 H s + 4 -0.140178 1 C py 30 -0.113192 4 H s + 33 0.113193 5 H s 12 -0.081706 1 C py + + Vector 10 Occ=0.000000D+00 E= 1.030788D-01 MO Center= 1.0D+00, 3.0D+00, 4.6D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.871203 1 C s 32 -0.938244 4 H s - 35 -0.938244 5 H s 29 -0.933101 3 H s - 13 -0.468382 1 C pz 6 0.160444 1 C s - 23 0.114394 2 F s 9 -0.089304 1 C pz - 2 -0.081577 1 C s 5 -0.079725 1 C pz + 10 1.871813 1 C s 29 -0.936315 3 H s + 32 -0.936813 4 H s 35 -0.936813 5 H s + 13 -0.466562 1 C pz 6 0.160636 1 C s + 23 0.113253 2 F s 9 -0.089247 1 C pz + 2 -0.081648 1 C s 5 -0.079566 1 C pz - Vector 11 Occ=0.000000D+00 E= 1.556242D-01 + Vector 11 Occ=0.000000D+00 E= 1.555026D-01 MO Center= 9.9D-01, 3.0D+00, 5.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.113324 1 C pz 23 -0.849374 2 F s - 10 0.746096 1 C s 26 0.496064 2 F pz - 9 0.257840 1 C pz 22 0.201602 2 F pz - 6 0.169090 1 C s 19 -0.167362 2 F s - 5 0.160869 1 C pz 18 0.154521 2 F pz + 13 1.114434 1 C pz 23 -0.849419 2 F s + 10 0.742139 1 C s 26 0.495772 2 F pz + 9 0.257642 1 C pz 22 0.201703 2 F pz + 6 0.169058 1 C s 19 -0.167267 2 F s + 5 0.160886 1 C pz 18 0.154544 2 F pz - Vector 12 Occ=0.000000D+00 E= 1.626179D-01 - MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.772133 4 H s 35 -1.772133 5 H s - 12 -1.089210 1 C py 8 -0.221321 1 C py - 4 -0.168795 1 C py 25 0.098530 2 F py - 30 0.025984 4 H s 33 -0.025984 5 H s - - Vector 13 Occ=0.000000D+00 E= 1.627346D-01 + Vector 12 Occ=0.000000D+00 E= 1.625797D-01 MO Center= 1.8D+00, 3.0D+00, 4.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.048904 3 H s 11 -1.087486 1 C px - 32 -1.018983 4 H s 35 -1.018983 5 H s - 7 -0.221485 1 C px 3 -0.168775 1 C px - 24 0.098208 2 F px 27 0.030049 3 H s + 29 2.047088 3 H s 11 -1.087246 1 C px + 32 -1.020804 4 H s 35 -1.020803 5 H s + 7 -0.221580 1 C px 3 -0.168799 1 C px + 24 0.098178 2 F px 27 0.029999 3 H s - Vector 14 Occ=0.000000D+00 E= 3.649895D-01 + Vector 13 Occ=0.000000D+00 E= 1.625908D-01 + MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.771968 4 H s 35 -1.771968 5 H s + 12 -1.088916 1 C py 8 -0.221424 1 C py + 4 -0.168807 1 C py 25 0.098490 2 F py + 30 0.026000 4 H s 33 -0.026000 5 H s + + Vector 14 Occ=0.000000D+00 E= 3.648312D-01 MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.642325 1 C py 31 -1.138409 4 H s - 34 1.138409 5 H s 25 -0.278972 2 F py - 32 0.112877 4 H s 35 -0.112877 5 H s - 21 -0.100038 2 F py 17 -0.082740 2 F py - 30 -0.071870 4 H s 33 0.071870 5 H s + 12 1.642605 1 C py 31 -1.138397 4 H s + 34 1.138397 5 H s 25 -0.279125 2 F py + 32 0.112644 4 H s 35 -0.112644 5 H s + 21 -0.099966 2 F py 17 -0.082728 2 F py + 30 -0.071867 4 H s 33 0.071867 5 H s - Vector 15 Occ=0.000000D+00 E= 3.651020D-01 + Vector 15 Occ=0.000000D+00 E= 3.649457D-01 MO Center= 7.7D-01, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.643313 1 C px 28 -1.314621 3 H s - 31 0.657416 4 H s 34 0.657416 5 H s - 24 -0.279053 2 F px 29 0.129408 3 H s - 20 -0.100039 2 F px 16 -0.082750 2 F px - 27 -0.083071 3 H s 32 -0.063941 4 H s + 11 1.643334 1 C px 28 -1.315028 3 H s + 31 0.657092 4 H s 34 0.657091 5 H s + 24 -0.279175 2 F px 29 0.129260 3 H s + 20 -0.099990 2 F px 16 -0.082747 2 F px + 27 -0.083106 3 H s 32 -0.063969 4 H s - Vector 16 Occ=0.000000D+00 E= 4.931897D-01 + Vector 16 Occ=0.000000D+00 E= 4.930516D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.197530 1 C pz 9 -0.808449 1 C pz - 6 -0.521205 1 C s 28 0.400794 3 H s - 10 -0.398532 1 C s 31 0.400199 4 H s - 34 0.400199 5 H s 23 -0.291380 2 F s - 5 -0.273231 1 C pz 22 -0.237753 2 F pz + 13 1.197234 1 C pz 9 -0.807984 1 C pz + 6 -0.520822 1 C s 10 -0.403381 1 C s + 28 0.402614 3 H s 31 0.401793 4 H s + 34 0.401793 5 H s 23 -0.290363 2 F s + 5 -0.273118 1 C pz 22 -0.237796 2 F pz - Vector 17 Occ=0.000000D+00 E= 5.455919D-01 + Vector 17 Occ=0.000000D+00 E= 5.454735D-01 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.895808 1 C s 28 -1.182902 3 H s - 31 -1.183752 4 H s 34 -1.183752 5 H s - 9 -0.464102 1 C pz 23 -0.445711 2 F s - 29 0.232380 3 H s 32 0.232072 4 H s - 35 0.232072 5 H s 26 0.205054 2 F pz + 10 1.894650 1 C s 28 -1.182083 3 H s + 31 -1.183226 4 H s 34 -1.183226 5 H s + 9 -0.465144 1 C pz 23 -0.446251 2 F s + 29 0.233139 3 H s 32 0.231879 4 H s + 35 0.231879 5 H s 26 0.204721 2 F pz - Vector 18 Occ=0.000000D+00 E= 6.232544D-01 - MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.872666 1 C py 32 -1.632861 4 H s - 35 1.632861 5 H s 8 -1.057521 1 C py - 31 0.480401 4 H s 34 -0.480401 5 H s - 4 -0.274207 1 C py 25 -0.127561 2 F py - 30 0.074634 4 H s 33 -0.074634 5 H s - - Vector 19 Occ=0.000000D+00 E= 6.232767D-01 + Vector 18 Occ=0.000000D+00 E= 6.231327D-01 MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.885179 3 H s 11 1.873059 1 C px - 7 -1.057419 1 C px 32 0.943083 4 H s - 35 0.943083 5 H s 28 0.554519 3 H s - 31 -0.277186 4 H s 34 -0.277186 5 H s - 3 -0.274190 1 C px 24 -0.127599 2 F px + 29 -1.885468 3 H s 11 1.873296 1 C px + 7 -1.057422 1 C px 32 0.942965 4 H s + 35 0.942966 5 H s 28 0.553804 3 H s + 31 -0.277708 4 H s 34 -0.277708 5 H s + 3 -0.274187 1 C px 24 -0.127685 2 F px - Vector 20 Occ=0.000000D+00 E= 7.800018D-01 + Vector 19 Occ=0.000000D+00 E= 6.231558D-01 + MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.872684 1 C py 32 -1.633061 4 H s + 35 1.633060 5 H s 8 -1.057492 1 C py + 31 0.480468 4 H s 34 -0.480468 5 H s + 4 -0.274203 1 C py 25 -0.127630 2 F py + 30 0.074637 4 H s 33 -0.074637 5 H s + + Vector 20 Occ=0.000000D+00 E= 7.798419D-01 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.023854 1 C s 6 -2.060826 1 C s - 29 -0.931649 3 H s 32 -0.931428 4 H s - 35 -0.931428 5 H s 13 -0.573878 1 C pz - 23 -0.498594 2 F s 26 0.452434 2 F pz - 28 -0.435510 3 H s 31 -0.435683 4 H s + 10 5.024338 1 C s 6 -2.061099 1 C s + 29 -0.931130 3 H s 32 -0.931763 4 H s + 35 -0.931763 5 H s 13 -0.573230 1 C pz + 23 -0.499009 2 F s 26 0.452128 2 F pz + 28 -0.435662 3 H s 31 -0.435671 4 H s - Vector 21 Occ=0.000000D+00 E= 1.073029D+00 + Vector 21 Occ=0.000000D+00 E= 1.073437D+00 MO Center= 1.0D+00, 3.0D+00, 6.9D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.348718 2 F pz 22 -0.728261 2 F pz - 6 0.589992 1 C s 19 -0.419526 2 F s - 9 0.397764 1 C pz 10 -0.284127 1 C s - 23 0.271076 2 F s 18 -0.217584 2 F pz - 13 -0.088107 1 C pz 15 0.075546 2 F s + 26 1.348851 2 F pz 22 -0.728183 2 F pz + 6 0.589489 1 C s 19 -0.419680 2 F s + 9 0.397811 1 C pz 10 -0.282592 1 C s + 23 0.271047 2 F s 18 -0.217568 2 F pz + 13 -0.088279 1 C pz 15 0.075571 2 F s - Vector 22 Occ=0.000000D+00 E= 1.109135D+00 + Vector 22 Occ=0.000000D+00 E= 1.109193D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.337461 2 F py 21 -0.786498 2 F py - 12 -0.749938 1 C py 31 0.294018 4 H s - 34 -0.294018 5 H s 17 -0.260245 2 F py - 32 0.119827 4 H s 35 -0.119827 5 H s - 8 -0.061776 1 C py + 25 1.337431 2 F py 21 -0.786502 2 F py + 12 -0.749672 1 C py 31 0.293942 4 H s + 34 -0.293942 5 H s 17 -0.260249 2 F py + 32 0.119761 4 H s 35 -0.119761 5 H s + 8 -0.061832 1 C py - Vector 23 Occ=0.000000D+00 E= 1.109163D+00 + Vector 23 Occ=0.000000D+00 E= 1.109214D+00 MO Center= 9.6D-01, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.337517 2 F px 20 -0.786499 2 F px - 11 -0.750244 1 C px 28 0.339405 3 H s - 16 -0.260242 2 F px 31 -0.169979 4 H s - 34 -0.169979 5 H s 29 0.138427 3 H s - 32 -0.069380 4 H s 35 -0.069380 5 H s + 24 1.337493 2 F px 20 -0.786504 2 F px + 11 -0.750036 1 C px 28 0.339360 3 H s + 16 -0.260246 2 F px 31 -0.169909 4 H s + 34 -0.169910 5 H s 29 0.138402 3 H s + 32 -0.069324 4 H s 35 -0.069325 5 H s - Vector 24 Occ=0.000000D+00 E= 1.762535D+00 + Vector 24 Occ=0.000000D+00 E= 1.762569D+00 MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.001166 2 F s 10 -2.727299 1 C s - 19 -1.783003 2 F s 26 -1.347373 2 F pz - 9 -0.655615 1 C pz 13 -0.482117 1 C pz - 28 0.467489 3 H s 31 0.467794 4 H s - 34 0.467794 5 H s 22 0.290248 2 F pz + 23 3.001128 2 F s 10 -2.727200 1 C s + 19 -1.782968 2 F s 26 -1.347455 2 F pz + 9 -0.655668 1 C pz 13 -0.482120 1 C pz + 28 0.467385 3 H s 31 0.467732 4 H s + 34 0.467732 5 H s 22 0.290273 2 F pz - Vector 25 Occ=0.000000D+00 E= 2.264012D+00 - MO Center= 9.9D-01, 3.0D+00, 4.7D+00, r^2= 2.0D+00 + Vector 25 Occ=0.000000D+00 E= 2.263863D+00 + MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.455935 4 H s 34 1.455935 5 H s - 28 1.443281 3 H s 10 -1.290511 1 C s - 30 -0.870653 4 H s 33 -0.870653 5 H s - 27 -0.862483 3 H s 23 0.454652 2 F s - 9 0.389650 1 C pz 5 -0.332326 1 C pz + 28 1.450368 3 H s 31 1.452504 4 H s + 34 1.452504 5 H s 10 -1.290809 1 C s + 27 -0.867122 3 H s 30 -0.868365 4 H s + 33 -0.868365 5 H s 23 0.454835 2 F s + 9 0.389564 1 C pz 5 -0.332252 1 C pz - Vector 26 Occ=0.000000D+00 E= 2.280148D+00 - MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.525899 4 H s 34 -1.525900 5 H s - 30 -1.002050 4 H s 33 1.002052 5 H s - 32 -0.834298 4 H s 35 0.834298 5 H s - 8 -0.702424 1 C py 4 0.498736 1 C py - 12 0.112349 1 C py 25 0.052975 2 F py - - Vector 27 Occ=0.000000D+00 E= 2.280234D+00 + Vector 26 Occ=0.000000D+00 E= 2.280021D+00 MO Center= 1.5D+00, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.768517 3 H s 27 -1.160988 3 H s - 29 -0.964520 3 H s 31 -0.874169 4 H s - 34 -0.874166 5 H s 7 -0.702850 1 C px - 30 0.574374 4 H s 33 0.574372 5 H s - 3 0.498987 1 C px 32 0.480302 4 H s + 28 1.762796 3 H s 27 -1.157584 3 H s + 29 -0.963484 3 H s 31 -0.879947 4 H s + 34 -0.879955 5 H s 7 -0.702776 1 C px + 30 0.577834 4 H s 33 0.577839 5 H s + 3 0.498944 1 C px 32 0.481316 4 H s - Vector 28 Occ=0.000000D+00 E= 2.849971D+00 + Vector 27 Occ=0.000000D+00 E= 2.280028D+00 + MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.525912 4 H s 34 -1.525908 5 H s + 30 -1.002057 4 H s 33 1.002054 5 H s + 32 -0.834299 4 H s 35 0.834296 5 H s + 8 -0.702413 1 C py 4 0.498723 1 C py + 12 0.112338 1 C py 25 0.052980 2 F py + + Vector 28 Occ=0.000000D+00 E= 2.849819D+00 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.661762 1 C pz 5 -1.306712 1 C pz - 10 1.065632 1 C s 13 -0.706762 1 C pz - 28 -0.427557 3 H s 31 -0.427574 4 H s - 34 -0.427574 5 H s 26 0.294659 2 F pz - 27 0.287217 3 H s 30 0.287238 4 H s + 9 1.661778 1 C pz 5 -1.306732 1 C pz + 10 1.065606 1 C s 13 -0.706764 1 C pz + 28 -0.427426 3 H s 31 -0.427511 4 H s + 34 -0.427511 5 H s 26 0.294667 2 F pz + 27 0.287136 3 H s 30 0.287213 4 H s - Vector 29 Occ=0.000000D+00 E= 2.912392D+00 + Vector 29 Occ=0.000000D+00 E= 2.912268D+00 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.595405 1 C py 4 -1.257891 1 C py - 12 -1.094092 1 C py 30 -0.535015 4 H s - 33 0.535015 5 H s 31 0.419757 4 H s - 34 -0.419757 5 H s 32 0.360674 4 H s - 35 -0.360674 5 H s 25 0.045704 2 F py + 8 1.595414 1 C py 4 -1.257896 1 C py + 12 -1.094098 1 C py 30 -0.535005 4 H s + 33 0.535005 5 H s 31 0.419735 4 H s + 34 -0.419735 5 H s 32 0.360699 4 H s + 35 -0.360699 5 H s 25 0.045701 2 F py - Vector 30 Occ=0.000000D+00 E= 2.912514D+00 + Vector 30 Occ=0.000000D+00 E= 2.912379D+00 MO Center= 9.9D-01, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.595182 1 C px 3 -1.257791 1 C px - 11 -1.094168 1 C px 27 -0.617995 3 H s - 28 0.485123 3 H s 29 0.416162 3 H s - 30 0.309041 4 H s 33 0.309041 5 H s - 31 -0.242542 4 H s 34 -0.242542 5 H s + 7 1.595215 1 C px 3 -1.257812 1 C px + 11 -1.094181 1 C px 27 -0.617927 3 H s + 28 0.485017 3 H s 29 0.416230 3 H s + 30 0.309036 4 H s 33 0.309036 5 H s + 31 -0.242534 4 H s 34 -0.242534 5 H s - Vector 31 Occ=0.000000D+00 E= 6.159931D+00 + Vector 31 Occ=0.000000D+00 E= 6.159992D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.412528 2 F py 17 -1.251077 2 F py - 25 -0.629969 2 F py 12 0.275888 1 C py - 31 -0.078364 4 H s 34 0.078364 5 H s - 8 -0.071226 1 C py 32 -0.064167 4 H s - 35 0.064167 5 H s 4 0.050595 1 C py + 21 1.412529 2 F py 17 -1.251076 2 F py + 25 -0.629967 2 F py 12 0.275875 1 C py + 31 -0.078360 4 H s 34 0.078360 5 H s + 8 -0.071220 1 C py 32 -0.064165 4 H s + 35 0.064165 5 H s 4 0.050592 1 C py - Vector 32 Occ=0.000000D+00 E= 6.159947D+00 + Vector 32 Occ=0.000000D+00 E= 6.160004D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.412535 2 F px 16 -1.251077 2 F px - 24 -0.629990 2 F px 11 0.275956 1 C px - 28 -0.090455 3 H s 29 -0.074074 3 H s - 7 -0.071229 1 C px 3 0.050596 1 C px - 31 0.045333 4 H s 34 0.045333 5 H s + 24 -0.629988 2 F px 11 0.275944 1 C px + 28 -0.090450 3 H s 29 -0.074076 3 H s + 7 -0.071223 1 C px 3 0.050593 1 C px + 31 0.045332 4 H s 34 0.045332 5 H s - Vector 33 Occ=0.000000D+00 E= 6.174075D+00 + Vector 33 Occ=0.000000D+00 E= 6.174200D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.445734 2 F pz 18 -1.256772 2 F pz - 26 -0.713729 2 F pz 23 0.340589 2 F s - 10 -0.318657 1 C s 13 -0.178570 1 C pz - 19 -0.157900 2 F s 9 0.085705 1 C pz - 5 -0.075489 1 C pz 29 0.029598 3 H s + 22 1.445750 2 F pz 18 -1.256768 2 F pz + 26 -0.713773 2 F pz 23 0.340618 2 F s + 10 -0.318704 1 C s 13 -0.178569 1 C pz + 19 -0.157905 2 F s 9 0.085679 1 C pz + 5 -0.075481 1 C pz 29 0.029590 3 H s - Vector 34 Occ=0.000000D+00 E= 2.337383D+01 + Vector 34 Occ=0.000000D+00 E= 2.337371D+01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -2.173240 1 C s 1 2.025904 1 C s - 10 -0.502945 1 C s 6 0.468697 1 C s - 29 0.100283 3 H s 32 0.100332 4 H s - 35 0.100332 5 H s 13 0.047380 1 C pz - 26 0.028754 2 F pz + 10 -0.502943 1 C s 6 0.468697 1 C s + 29 0.100282 3 H s 32 0.100332 4 H s + 35 0.100332 5 H s 13 0.047378 1 C pz + 26 0.028755 2 F pz - Vector 35 Occ=0.000000D+00 E= 6.676257D+01 + Vector 35 Occ=0.000000D+00 E= 6.676261D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1611,16 +1602,16 @@ ch3f_trans_cam_nmr - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - 1 1 0 0 0.000733 -17.007167 -17.007167 34.015068 - 1 0 1 0 -0.000000 -51.022602 -51.022602 102.045203 - 1 0 0 1 -1.017370 -96.314958 -96.314958 191.612546 + 1 1 0 0 -0.000012 -17.007540 -17.007540 34.015068 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 + 1 0 0 1 -1.015715 -96.314131 -96.314131 191.612546 - 2 2 0 0 -8.702507 -39.321215 -39.321215 69.939923 - 2 1 1 0 0.004156 -96.416658 -96.416658 192.837473 - 2 1 0 1 -1.916602 -182.005905 -182.005905 362.095208 - 2 0 2 0 -8.706675 -296.438187 -296.438187 584.169699 - 2 0 1 1 -5.767653 -546.026639 -546.026639 1086.285624 - 2 0 0 2 -30.940218 -1053.849371 -1053.849371 2076.758525 + 2 2 0 0 -8.706187 -39.323055 -39.323055 69.939923 + 2 1 1 0 -0.000066 -96.418769 -96.418769 192.837473 + 2 1 0 1 -1.920129 -182.007669 -182.007669 362.095208 + 2 0 2 0 -8.706293 -296.437996 -296.437996 584.169699 + 2 0 1 1 -5.758271 -546.021948 -546.021948 1086.285624 + 2 0 0 2 -30.905919 -1053.832222 -1053.832222 2076.758525 ----------------------------------------- @@ -1628,9 +1619,6 @@ ch3f_trans_cam_nmr ----------------------------------------- int_init: cando_txs set to always be F - 0 giaofock schwarz done = 100.00% - 0 giaofock schwarz done = 100.00% - 0 giaofock schwarz done = 100.00% NWChem CPHF Module ------------------ @@ -1649,19 +1637,6 @@ ch3f_trans_cam_nmr dielectric constant -eps- = 78.00 screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian - -lineq- algorithm = 0 - -bem- low level = 2 - -bem- from -octahedral- - gaussian surface charge width = 0.98000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 solvent accessible surface -------------------------- @@ -1685,6 +1660,19 @@ ch3f_trans_cam_nmr molecular surface = 65.836 angstrom**2 molecular volume = 37.565 angstrom**3 G(cav/disp) = 1.189 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 ...... end of -cosmo- initialization ...... @@ -1699,7 +1687,7 @@ ch3f_trans_cam_nmr max iterations = 50 max subspace = 30 - SCF residual: 6.0210756116030218E-006 + SCF residual: 5.9212246082353545E-006 Iterative solution of linear equations @@ -1708,17 +1696,17 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 12.1 + Start time 21.9 iter nsub residual time ---- ------ -------- --------- - 1 3 1.69D+00 12.8 - 2 6 1.31D-01 13.5 - 3 9 1.12D-02 14.2 - 4 12 1.00D-03 14.9 - 5 15 1.42D-04 15.6 - 6 18 1.76D-05 16.3 + 1 3 1.69D+00 22.9 + 2 6 1.31D-01 24.1 + 3 9 1.12D-02 25.1 + 4 12 9.97D-04 26.4 + 5 15 1.42D-04 27.3 + 6 18 1.76D-05 28.5 Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf @@ -1726,151 +1714,151 @@ Iterative solution of linear equations Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 243.2333 -0.0000 -0.0016 - -0.0000 243.2571 0.0000 - -0.0016 0.0000 258.6213 + 243.2555 -0.0000 -0.0051 + -0.0000 243.2658 0.0000 + -0.0051 0.0000 258.6248 Paramagnetic - -158.0718 -0.0004 -0.0700 - -0.0004 -158.1071 0.0004 - -0.0700 0.0004 -65.1534 + -158.0242 -0.0004 -0.0704 + -0.0004 -158.0319 0.0004 + -0.0704 0.0004 -65.1033 Total Shielding Tensor - 85.1615 -0.0004 -0.0717 - -0.0004 85.1500 0.0004 - -0.0717 0.0004 193.4678 + 85.2313 -0.0004 -0.0755 + -0.0004 85.2339 0.0004 + -0.0755 0.0004 193.5215 - isotropic = 121.2598 - anisotropy = 108.3122 + isotropic = 121.3289 + anisotropy = 108.2891 Principal Components and Axis System 1 2 3 - 193.4679 85.1615 85.1500 + 193.5216 85.2339 85.2311 - 1 -0.0007 0.9993 0.0364 - 2 0.0000 -0.0364 0.9993 - 3 1.0000 0.0007 0.0000 + 1 -0.0007 -0.1443 0.9895 + 2 0.0000 0.9895 0.1443 + 3 1.0000 -0.0001 0.0007 Atom: 2 F Diamagnetic - 466.6608 0.0000 0.0082 - 0.0000 466.6592 0.0000 - 0.0082 0.0000 493.8303 + 466.6279 0.0000 0.0059 + 0.0000 466.6267 0.0000 + 0.0059 0.0000 493.8306 Paramagnetic - 39.7453 0.0018 -0.0936 - 0.0018 39.7540 0.0010 - -0.0936 0.0010 -69.8270 + 39.7289 0.0018 -0.0857 + 0.0018 39.6570 0.0010 + -0.0857 0.0010 -69.8706 Total Shielding Tensor - 506.4061 0.0018 -0.0854 - 0.0018 506.4133 0.0010 - -0.0854 0.0010 424.0034 + 506.3567 0.0018 -0.0798 + 0.0018 506.2837 0.0010 + -0.0798 0.0010 423.9599 - isotropic = 478.9409 - anisotropy = 41.2091 + isotropic = 478.8668 + anisotropy = 41.2351 Principal Components and Axis System 1 2 3 - 506.4137 506.4058 424.0033 + 506.3569 506.2836 423.9599 - 1 0.2291 0.9734 0.0010 - 2 0.9734 -0.2291 -0.0000 - 3 -0.0002 -0.0010 1.0000 + 1 0.9997 -0.0248 0.0010 + 2 0.0248 0.9997 -0.0000 + 3 -0.0010 0.0000 1.0000 Atom: 3 H Diamagnetic - 35.3783 -0.0000 -6.0958 - -0.0000 22.7986 0.0000 - -6.0958 0.0000 28.5937 + 35.3866 -0.0000 -6.0954 + -0.0000 22.8063 0.0000 + -6.0954 0.0000 28.6010 Paramagnetic - -7.1985 -0.0000 3.2654 - -0.0000 2.2701 0.0000 - 3.2654 0.0000 2.8088 + -7.1974 -0.0000 3.2654 + -0.0000 2.2694 0.0000 + 3.2654 0.0000 2.8079 Total Shielding Tensor - 28.1798 -0.0000 -2.8305 - -0.0000 25.0687 0.0000 - -2.8305 0.0000 31.4025 + 28.1891 -0.0000 -2.8300 + -0.0000 25.0757 0.0000 + -2.8300 0.0000 31.4088 - isotropic = 28.2170 - anisotropy = 7.2467 + isotropic = 28.2245 + anisotropy = 7.2454 Principal Components and Axis System 1 2 3 - 33.0481 26.5342 25.0687 + 33.0548 26.5431 25.0757 - 1 -0.5026 0.8645 0.0000 + 1 -0.5028 0.8644 0.0000 2 0.0000 -0.0000 1.0000 - 3 0.8645 0.5026 0.0000 + 3 0.8644 0.5028 0.0000 Atom: 4 H Diamagnetic - 25.9573 -5.4476 3.0479 - -5.4476 32.2494 -5.2787 - 3.0479 -5.2787 28.6128 + 25.9577 -5.4496 3.0480 + -5.4496 32.2494 -5.2793 + 3.0480 -5.2793 28.6100 Paramagnetic - -0.1018 4.1045 -1.6340 - 4.1045 -4.8393 2.8314 - -1.6340 2.8314 2.8035 + -0.0998 4.1040 -1.6340 + 4.1040 -4.8351 2.8306 + -1.6340 2.8306 2.8019 Total Shielding Tensor - 25.8554 -1.3431 1.4139 - -1.3431 27.4101 -2.4473 - 1.4139 -2.4473 31.4162 + 25.8579 -1.3455 1.4139 + -1.3455 27.4143 -2.4487 + 1.4139 -2.4487 31.4119 - isotropic = 28.2273 - anisotropy = 7.2432 + isotropic = 28.2281 + anisotropy = 7.2410 Principal Components and Axis System 1 2 3 - 33.0561 26.5448 25.0810 + 33.0554 26.5470 25.0818 - 1 0.2509 -0.4314 0.8666 - 2 -0.4346 0.7497 0.4991 - 3 0.8650 0.5018 -0.0006 + 1 0.2512 -0.4316 0.8664 + 2 -0.4352 0.7491 0.4994 + 3 0.8646 0.5025 -0.0003 Atom: 5 H Diamagnetic - 25.9573 5.4476 3.0479 - 5.4476 32.2494 5.2787 - 3.0479 5.2787 28.6128 + 25.9577 5.4496 3.0480 + 5.4496 32.2494 5.2793 + 3.0480 5.2793 28.6100 Paramagnetic - -0.1019 -4.1045 -1.6341 - -4.1045 -4.8393 -2.8313 - -1.6341 -2.8313 2.8035 + -0.0998 -4.1040 -1.6340 + -4.1040 -4.8351 -2.8306 + -1.6340 -2.8306 2.8019 Total Shielding Tensor - 25.8554 1.3431 1.4138 - 1.3431 27.4101 2.4474 - 1.4138 2.4474 31.4162 + 25.8579 1.3455 1.4139 + 1.3455 27.4143 2.4487 + 1.4139 2.4487 31.4119 - isotropic = 28.2272 - anisotropy = 7.2432 + isotropic = 28.2280 + anisotropy = 7.2410 Principal Components and Axis System 1 2 3 - 33.0561 26.5447 25.0810 + 33.0554 26.5470 25.0818 - 1 0.2509 0.4314 0.8666 - 2 0.4346 0.7497 -0.4991 - 3 0.8650 -0.5018 -0.0006 + 1 0.2512 0.4316 0.8664 + 2 0.4352 0.7491 -0.4994 + 3 0.8646 -0.5025 -0.0003 - Task times cpu: 8.8s wall: 8.9s + Task times cpu: 15.0s wall: 15.0s NWChem Input Module @@ -1887,25 +1875,31 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1462 1462 6.04e+05 4822 3.31e+05 308 0 2939 -number of processes/call 1.01e+00 1.82e+00 1.04e+00 0.00e+00 0.00e+00 -bytes total: 5.91e+07 5.20e+06 4.22e+07 5.41e+03 0.00e+00 2.35e+04 -bytes remote: 1.13e+07 1.43e+06 1.15e+07 -4.39e+03 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 216800 bytes +calls: 1333 1316 1.14e+06 8280 6.45e+05 436 0 1625 +number of processes/call 3.90e+11 -6.34e+13 -1.12e+13 0.00e+00 0.00e+00 +bytes total: 9.16e+07 7.89e+06 7.61e+07 9.80e+03 0.00e+00 1.30e+04 +bytes remote: 2.11e+07 8.37e+05 3.61e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 375480 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 107, address 0x7fb10a401fb8: + type of elements: double precision + number of elements: 29186060 + address of client space: 0x7fb10a402040 + index for client space: 17549214995081 + total number of bytes: 233488624 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 26 51 - current total bytes 0 0 - maximum total bytes 1780472 22511624 - maximum total K-bytes 1781 22512 - maximum total M-bytes 2 23 + current number of blocks 1 0 + maximum number of blocks 27 59 + current total bytes 233488624 0 + maximum total bytes 236940376 22511656 + maximum total K-bytes 236941 22512 + maximum total M-bytes 237 23 CITATION @@ -1913,33 +1907,52 @@ MA usage statistics: 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, - 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. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, 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, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, 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. T. Wong, Z. Zhang. - Total times cpu: 16.4s wall: 16.5s + Total times cpu: 28.7s wall: 28.7s