From 07aa546e5be97b6bea3bf143f3b0116229ec313a Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 27 Sep 2019 15:33:53 -0700 Subject: [PATCH] update [ci skip] --- QA/tests/oniom2/oniom2.nw | 2 +- QA/tests/oniom2/oniom2.out | 9458 ++++++++++++++++++------------------ 2 files changed, 4757 insertions(+), 4703 deletions(-) diff --git a/QA/tests/oniom2/oniom2.nw b/QA/tests/oniom2/oniom2.nw index 042925eae8..5545c1e0fb 100644 --- a/QA/tests/oniom2/oniom2.nw +++ b/QA/tests/oniom2/oniom2.nw @@ -33,7 +33,7 @@ basis dunning end scf; thresh 1e-6; end -dft; xc b3lyp; grid fine; convergence density 1e-6; end +dft; xc b3lyp; grid fine; convergence energy 1d-9; end oniom print low diff --git a/QA/tests/oniom2/oniom2.out b/QA/tests/oniom2/oniom2.out index c5507a41ba..fa9cebe04f 100644 --- a/QA/tests/oniom2/oniom2.out +++ b/QA/tests/oniom2/oniom2.out @@ -1,5 +1,6 @@ - argument 1 = /home/edo/park/nwchem-6.8/QA/tests/oniom2/oniom2.nw - + argument 1 = /home/edo/nwchem/nwchem-master/QA/tests/oniom2/oniom2.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -38,7 +39,7 @@ basis dunning end scf; thresh 1e-6; end -dft; xc b3lyp; grid fine; convergence density 1e-6; end +dft; xc b3lyp; grid fine; convergence energy 1d-9; end oniom print low @@ -56,26 +57,26 @@ task oniom freq - - + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2017 + + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -91,16 +92,17 @@ task oniom freq Job information --------------- - hostname = lagrange - program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem - date = Wed Sep 13 19:43:55 2017 + hostname = durian + program = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem + date = Fri Sep 27 15:22:05 2019 - compiled = Wed_Sep_13_17:54:28_2017 - source = /home/edo/park/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29434 - ga revision = N/A - input = /home/edo/park/nwchem-6.8/QA/tests/oniom2/oniom2.nw + compiled = Fri_Sep_27_14:31:31_2019 + source = /home/edo/nwchem/nwchem-master + nwchem branch = Development + nwchem revision = nwchem_on_git-1108-g7833fa05e + ga revision = 5.7.0 + use scalapack = T + input = /home/edo/nwchem/nwchem-master/QA/tests/oniom2/oniom2.nw prefix = oniom2. data base = ./oniom2.db status = startup @@ -112,27 +114,27 @@ task oniom freq Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 208704540 doubles = 1592.3 Mbytes + stack = 208704545 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818173 doubles = 6369.2 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -142,13 +144,15 @@ task oniom freq ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.25081180 1.25358432 0.00000000 @@ -158,14 +162,14 @@ task oniom freq 5 H 1.0000 -0.16128196 -1.72538860 -0.87992573 6 H 1.0000 1.26093179 -1.14425016 0.00000000 7 C 6.0000 0.17651894 -1.18416193 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 69.0478537839 @@ -173,27 +177,27 @@ task oniom freq ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 3 1.21719 @@ -217,8 +221,8 @@ task oniom freq 19 Torsion 2 3 7 4 -59.42125 20 Torsion 2 3 7 5 59.42125 21 Torsion 2 3 7 6 180.00000 - - + + XYZ format geometry ------------------- 7 @@ -230,7 +234,7 @@ task oniom freq H -0.16128196 -1.72538860 -0.87992573 H 1.26093179 -1.14425016 0.00000000 C 0.17651894 -1.18416193 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -277,7 +281,7 @@ task oniom freq 1 S 3.42525091E+00 0.154329 1 S 6.23913730E-01 0.535328 1 S 1.68855400E-01 0.444635 - + c (Carbon) ---------- Exponent Coefficients @@ -285,15 +289,15 @@ task oniom freq 1 S 7.16168370E+01 0.154329 1 S 1.30450960E+01 0.535328 1 S 3.53051220E+00 0.444635 - + 2 S 2.94124940E+00 -0.099967 2 S 6.83483100E-01 0.399513 2 S 2.22289900E-01 0.700115 - + 3 P 2.94124940E+00 0.155916 3 P 6.83483100E-01 0.607684 3 P 2.22289900E-01 0.391957 - + o (Oxygen) ---------- Exponent Coefficients @@ -301,15 +305,15 @@ task oniom freq 1 S 1.30709320E+02 0.154329 1 S 2.38088610E+01 0.535328 1 S 6.44360830E+00 0.444635 - + 2 S 5.03315130E+00 -0.099967 2 S 1.16959610E+00 0.399513 2 S 3.80389000E-01 0.700115 - + 3 P 5.03315130E+00 0.155916 3 P 1.16959610E+00 0.607684 3 P 3.80389000E-01 0.391957 - + Summary of "sto-3g" -> "" (cartesian) @@ -330,9 +334,9 @@ task oniom freq 1 S 1.92384000E+01 0.032828 1 S 2.89870000E+00 0.231204 1 S 6.53500000E-01 0.817226 - + 2 S 1.77600000E-01 1.000000 - + c (Carbon) ---------- Exponent Coefficients @@ -344,19 +348,19 @@ task oniom freq 1 S 1.41900000E+01 0.358866 1 S 5.14800000E+00 0.438632 1 S 1.96700000E+00 0.145918 - + 2 S 5.14800000E+00 -0.168367 2 S 4.96200000E-01 1.060091 - + 3 S 1.53300000E-01 1.000000 - + 4 P 1.81600000E+01 0.018539 4 P 3.98600000E+00 0.115436 4 P 1.14300000E+00 0.386188 4 P 3.59400000E-01 0.640114 - + 5 P 1.14600000E-01 1.000000 - + o (Oxygen) ---------- Exponent Coefficients @@ -368,19 +372,19 @@ task oniom freq 1 S 2.71800000E+01 0.355630 1 S 9.53200000E+00 0.461248 1 S 3.41400000E+00 0.140206 - + 2 S 9.53200000E+00 -0.154153 2 S 9.39800000E-01 1.056914 - + 3 S 2.84600000E-01 1.000000 - + 4 P 3.51800000E+01 0.019580 4 P 7.90400000E+00 0.124200 4 P 2.30500000E+00 0.394714 4 P 7.17100000E-01 0.627376 - + 5 P 2.13700000E-01 1.000000 - + Summary of "dunning" -> "" (cartesian) @@ -392,15 +396,16 @@ task oniom freq o SV (Dunning-Hay) 5 9 3s2p - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -424,30 +429,30 @@ task oniom freq Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.25081180 1.25358432 0.00000000 @@ -457,14 +462,14 @@ task oniom freq 5 H 1.0000 -0.16128196 -1.72538860 -0.87992573 6 H 1.0000 1.26093179 -1.14425016 0.00000000 7 C 6.0000 0.17651894 -1.18416193 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 69.0478537839 @@ -472,50 +477,50 @@ task oniom freq ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -528,29 +533,29 @@ task oniom freq output vectors = ./oniom2.lrmos use symmetry = T symmetry adapt = T - - - Forming initial guess at 1.1s - Starting SCF solution at 1.1s + Forming initial guess at 1.5s + + + Starting SCF solution at 1.8s Final RHF results ------------------ - Total SCF energy = -150.945992976880 - One-electron energy = -343.055936719897 - Two-electron energy = 123.062089959109 + Total SCF energy = -150.945992854764 + One-electron energy = -343.055936982907 + Two-electron energy = 123.062090344236 Nuclear repulsion energy = 69.047853783908 - Time for solution = 0.1s + Time for solution = 1.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS @@ -564,13 +569,13 @@ task oniom freq 5 H -0.304779 -3.260512 -1.662819 -0.000002 0.000002 0.000005 6 H 2.382816 -2.162319 0.000000 0.000000 0.000000 0.000000 7 C 0.333572 -2.237742 0.000000 0.000001 -0.000003 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -583,29 +588,29 @@ task oniom freq output vectors = ./oniom2.lmmos use symmetry = T symmetry adapt = T - - - Forming initial guess at 1.2s - Starting SCF solution at 1.2s + Forming initial guess at 4.7s + + + Starting SCF solution at 4.9s Final RHF results ------------------ - Total SCF energy = -112.354098171616 - One-electron energy = -215.802976905476 - Two-electron energy = 72.338723203978 + Total SCF energy = -112.354098174651 + One-electron energy = -215.802976900504 + Two-electron energy = 72.338723195971 Nuclear repulsion energy = 31.110155529883 - Time for solution = 0.0s + Time for solution = 0.4s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS @@ -616,41 +621,41 @@ task oniom freq 2 H -2.868849 0.502998 0.000000 -0.001928 0.001981 0.000000 3 C -0.782928 0.442558 0.000000 0.012113 -0.013086 0.000000 4 H on 0.008671 -1.457774 0.000000 -0.006747 0.008049 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 Resetting Diis - Total DFT energy = -114.482430868498 - One electron energy = -216.936982783764 - Coulomb energy = 86.043771444943 - Exchange-Corr. energy = -14.699375059560 + Total DFT energy = -114.482430871123 + One electron energy = -216.936982726947 + Coulomb energy = 86.043771379358 + Exchange-Corr. energy = -14.699375053416 Nuclear repulsion energy = 31.110155529883 - Numeric. integr. density = 15.999999958539 + Numeric. integr. density = 15.999999959190 + + Total iterative time = 3.5s - Total iterative time = 0.3s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + DFT ENERGY GRADIENTS @@ -661,15 +666,15 @@ task oniom freq 2 H -2.868849 0.502998 0.000000 0.003491 -0.000058 0.000000 3 C -0.782928 0.442558 0.000000 0.028034 0.018929 0.000000 4 H on 0.008671 -1.457774 0.000000 -0.008501 0.009438 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.945992976880 - + HIGH + MODEL -114.482430868498 - - LOW + MODEL -112.354098171616 + + + LOW + REAL -150.945992854764 + + HIGH + MODEL -114.482430871123 + - LOW + MODEL -112.354098174651 ------------ - = ONIOM2 -153.074325673762 + = ONIOM2 -153.074325551236 @@ -684,11 +689,12 @@ task oniom freq 5 H -0.304779 -3.260512 -1.662819 -0.000002 0.000002 0.000005 6 H 2.382816 -2.162319 0.000000 0.000000 0.000000 0.000000 7 C 0.333572 -2.237742 0.000000 -0.001242 0.000981 0.000000 - + + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -153.07432567 0.0D+00 0.03698 0.00817 0.00000 0.00000 1.8 +@ 0 -153.07432555 0.0D+00 0.03698 0.00817 0.00000 0.00000 11.0 @@ -697,7 +703,7 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.21719 -0.03698 @@ -717,41 +723,45 @@ task oniom freq 15 Bend 5 7 6 109.20226 0.00000 16 Torsion 1 3 7 4 120.57875 0.00000 17 Torsion 1 3 7 5 -120.57875 -0.00000 - 18 Torsion 1 3 7 6 0.00000 -0.00000 + 18 Torsion 1 3 7 6 0.00000 0.00000 19 Torsion 2 3 7 4 -59.42125 0.00000 20 Torsion 2 3 7 5 59.42125 -0.00000 21 Torsion 2 3 7 6 180.00000 -0.00000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -764,32 +774,32 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 1.8s - Starting SCF solution at 1.8s + Forming initial guess at 11.2s + + + Starting SCF solution at 11.8s Final RHF results ------------------ - Total SCF energy = -150.943489253953 - One-electron energy = -341.477859611232 - Two-electron energy = 122.350218759171 - Nuclear repulsion energy = 68.184151598108 + Total SCF energy = -150.943489232015 + One-electron energy = -341.477849605002 + Two-electron energy = 122.350214096656 + Nuclear repulsion energy = 68.184146276331 - Time for solution = 0.1s + Time for solution = 1.9s ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -802,150 +812,154 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 1.9s - Starting SCF solution at 1.9s + Forming initial guess at 16.5s + + + Starting SCF solution at 16.5s Final RHF results ------------------ - Total SCF energy = -112.351489164048 - One-electron energy = -214.569489537906 - Two-electron energy = 71.801921779203 - Nuclear repulsion energy = 30.416078594655 + Total SCF energy = -112.351489141044 + One-electron energy = -214.569482954562 + Two-electron energy = 71.801918849956 + Nuclear repulsion energy = 30.416074963562 - Time for solution = 0.0s + Time for solution = 0.3s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 + Time after variat. SCF: 17.2 + Time prior to 1st pass: 17.2 - Total DFT energy = -114.483045695855 - One electron energy = -215.627622386285 - Coulomb energy = 85.394843514159 - Exchange-Corr. energy = -14.666345418384 - Nuclear repulsion energy = 30.416078594655 + Total DFT energy = -114.483045689612 + One electron energy = -215.627615390389 + Coulomb energy = 85.394839952414 + Exchange-Corr. energy = -14.666345215199 + Nuclear repulsion energy = 30.416074963562 - Numeric. integr. density = 15.999999977013 + Numeric. integr. density = 15.999999980448 + + Total iterative time = 3.3s - Total iterative time = 0.3s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + ONIOM summary ------------- - - + LOW + REAL -150.943489253953 - + HIGH + MODEL -114.483045695855 - - LOW + MODEL -112.351489164048 + + + LOW + REAL -150.943489232015 + + HIGH + MODEL -114.483045689612 + - LOW + MODEL -112.351489141044 ------------ - = ONIOM2 -153.075045785759 + = ONIOM2 -153.075045780582 Line search: step= 1.00 grad=-2.6D-03 hess= 1.9D-03 energy= -153.075046 mode=downhill new step= 0.69 predicted energy= -153.075234 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.25957894 1.27125165 0.00000000 - 2 H 1.0000 -1.52708688 0.26778256 0.00000000 - 3 C 6.0000 -0.41752485 0.23019866 0.00000000 - 4 H 1.0000 -0.15983425 -1.73013786 0.87993157 - 5 H 1.0000 -0.15983425 -1.73013786 -0.87993157 - 6 H 1.0000 1.26114430 -1.14599964 0.00000000 - 7 C 6.0000 0.17681845 -1.18819599 0.00000000 - + 1 O 8.0000 0.25957952 1.27125283 0.00000000 + 2 H 1.0000 -1.52708746 0.26778253 0.00000000 + 3 C 6.0000 -0.41752500 0.23019848 0.00000000 + 4 H 1.0000 -0.15983418 -1.73013815 0.87993155 + 5 H 1.0000 -0.15983418 -1.73013815 -0.87993155 + 6 H 1.0000 1.26114431 -1.14599978 0.00000000 + 7 C 6.0000 0.17681846 -1.18819624 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - - Effective nuclear repulsion energy (a.u.) 68.4499921448 + + Effective nuclear repulsion energy (a.u.) 68.4499544604 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0884052470 0.1578609314 0.0000000000 - + 0.0884116005 0.1578724628 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -958,49 +972,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 2.3s - Starting SCF solution at 2.3s + Forming initial guess at 21.6s + + + Starting SCF solution at 21.9s Final RHF results ------------------ - Total SCF energy = -150.944785149584 - One-electron energy = -341.964943515562 - Two-electron energy = 122.570166221173 - Nuclear repulsion energy = 68.449992144805 + Total SCF energy = -150.944785000387 + One-electron energy = -341.964874371896 + Two-electron energy = 122.570134911156 + Nuclear repulsion energy = 68.449954460352 - Time for solution = 0.1s + Time for solution = 0.9s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.490533 2.402317 0.000000 0.026386 0.041312 0.000000 - 2 H -2.885776 0.506036 0.000000 -0.006115 0.000005 0.000000 - 3 C -0.789008 0.435012 0.000000 -0.020906 -0.038544 0.000000 - 4 H -0.302043 -3.269486 1.662830 0.000049 0.000015 -0.000138 - 5 H -0.302043 -3.269486 -1.662830 0.000049 0.000015 0.000138 - 6 H 2.383217 -2.165625 0.000000 -0.000064 -0.000024 0.000000 + 1 O 0.490534 2.402320 0.000000 0.026387 0.041315 0.000000 + 2 H -2.885777 0.506036 0.000000 -0.006116 0.000005 0.000000 + 3 C -0.789008 0.435012 0.000000 -0.020907 -0.038546 0.000000 + 4 H -0.302043 -3.269487 1.662830 0.000049 0.000015 -0.000138 + 5 H -0.302043 -3.269487 -1.662830 0.000049 0.000015 0.000138 + 6 H 2.383217 -2.165626 0.000000 -0.000064 -0.000024 0.000000 7 C 0.334138 -2.245365 0.000000 0.000600 -0.002780 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1013,92 +1027,92 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 2.4s - Starting SCF solution at 2.4s + Forming initial guess at 23.5s + + + Starting SCF solution at 23.6s Final RHF results ------------------ - Total SCF energy = -112.352822786126 - One-electron energy = -214.949473584497 - Two-electron energy = 71.967487666550 - Nuclear repulsion energy = 30.629163131821 + Total SCF energy = -112.352822634201 + One-electron energy = -214.949420443396 + Two-electron energy = 71.967464482246 + Nuclear repulsion energy = 30.629133326948 - Time for solution = 0.1s + Time for solution = 0.6s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.490533 2.402317 0.000000 0.023394 0.044678 0.000000 - 2 H -2.885776 0.506036 0.000000 -0.008138 0.001981 0.000000 - 3 C -0.789008 0.435012 0.000000 -0.008833 -0.052486 0.000000 - 4 H on 0.007303 -1.465375 0.000000 -0.006423 0.005826 0.000000 - + 1 O 0.490534 2.402320 0.000000 0.023396 0.044680 0.000000 + 2 H -2.885777 0.506036 0.000000 -0.008138 0.001981 0.000000 + 3 C -0.789008 0.435012 0.000000 -0.008835 -0.052488 0.000000 + 4 H on 0.007303 -1.465376 0.000000 -0.006423 0.005826 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 2.5 - Time prior to 1st pass: 2.5 + Time after variat. SCF: 24.5 + Time prior to 1st pass: 24.5 - Total DFT energy = -114.483250094502 - One electron energy = -216.030563764862 - Coulomb energy = 85.594586351139 - Exchange-Corr. energy = -14.676435812599 - Nuclear repulsion energy = 30.629163131821 + Total DFT energy = -114.483250087643 + One electron energy = -216.030539240195 + Coulomb energy = 85.594593466750 + Exchange-Corr. energy = -14.676437641145 + Nuclear repulsion energy = 30.629133326948 - Numeric. integr. density = 15.999999979970 + Numeric. integr. density = 15.999999973067 + + Total iterative time = 1.2s - Total iterative time = 0.2s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.490533 2.402317 0.000000 -0.002344 0.003726 0.000000 - 2 H -2.885776 0.506036 0.000000 -0.001483 -0.000271 0.000000 - 3 C -0.789008 0.435012 0.000000 0.012165 -0.010733 0.000000 - 4 H on 0.007303 -1.465375 0.000000 -0.008339 0.007278 0.000000 - + 1 O 0.490534 2.402320 0.000000 -0.002342 0.003727 0.000000 + 2 H -2.885777 0.506036 0.000000 -0.001483 -0.000271 0.000000 + 3 C -0.789008 0.435012 0.000000 0.012164 -0.010734 0.000000 + 4 H on 0.007303 -1.465376 0.000000 -0.008339 0.007278 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944785149584 - + HIGH + MODEL -114.483250094502 - - LOW + MODEL -112.352822786126 + + + LOW + REAL -150.944785000387 + + HIGH + MODEL -114.483250087643 + - LOW + MODEL -112.352822634201 ------------ - = ONIOM2 -153.075212457960 + = ONIOM2 -153.075212453829 @@ -1106,18 +1120,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.490533 2.402317 0.000000 0.000648 0.000360 0.000000 - 2 H -2.885776 0.506036 0.000000 0.000539 -0.002247 0.000000 - 3 C -0.789008 0.435012 0.000000 -0.000465 0.003631 0.000000 - 4 H -0.302043 -3.269486 1.662830 0.000049 0.000015 -0.000138 - 5 H -0.302043 -3.269486 -1.662830 0.000049 0.000015 0.000138 - 6 H 2.383217 -2.165625 0.000000 -0.000064 -0.000024 0.000000 + 1 O 0.490534 2.402320 0.000000 0.000649 0.000362 0.000000 + 2 H -2.885777 0.506036 0.000000 0.000539 -0.002247 0.000000 + 3 C -0.789008 0.435012 0.000000 -0.000465 0.003630 0.000000 + 4 H -0.302043 -3.269487 1.662830 0.000049 0.000015 -0.000138 + 5 H -0.302043 -3.269487 -1.662830 0.000049 0.000015 0.000138 + 6 H 2.383217 -2.165626 0.000000 -0.000064 -0.000024 0.000000 7 C 0.334138 -2.245365 0.000000 -0.000758 -0.001751 0.000000 - + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -153.07521246 -8.9D-04 0.00151 0.00054 0.00982 0.03342 2.9 +@ 1 -153.07521245 -8.9D-04 0.00151 0.00054 0.00982 0.03342 26.2 @@ -1126,18 +1141,18 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24188 0.00066 - 2 Stretch 2 3 1.11020 -0.00062 + 2 Stretch 2 3 1.11020 -0.00061 3 Stretch 3 7 1.53788 0.00133 - 4 Stretch 4 7 1.08688 -0.00013 - 5 Stretch 5 7 1.08688 -0.00013 + 4 Stretch 4 7 1.08688 -0.00014 + 5 Stretch 5 7 1.08688 -0.00014 6 Stretch 6 7 1.08515 -0.00006 - 7 Bend 1 3 2 121.10007 0.00097 + 7 Bend 1 3 2 121.10005 0.00097 8 Bend 1 3 7 124.22499 0.00054 - 9 Bend 2 3 7 114.67494 -0.00151 + 9 Bend 2 3 7 114.67495 -0.00151 10 Bend 3 7 4 109.88744 0.00003 11 Bend 3 7 5 109.88744 0.00003 12 Bend 3 7 6 110.50639 0.00001 @@ -1146,41 +1161,45 @@ task oniom freq 15 Bend 5 7 6 109.20179 -0.00002 16 Torsion 1 3 7 4 120.57823 0.00000 17 Torsion 1 3 7 5 -120.57823 -0.00000 - 18 Torsion 1 3 7 6 0.00000 0.00000 + 18 Torsion 1 3 7 6 0.00000 -0.00000 19 Torsion 2 3 7 4 -59.42177 0.00000 20 Torsion 2 3 7 5 59.42177 -0.00000 - 21 Torsion 2 3 7 6 180.00000 -0.00000 - + 21 Torsion 2 3 7 6 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1193,32 +1212,32 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 2.9s - Starting SCF solution at 2.9s + Forming initial guess at 26.2s + + + Starting SCF solution at 26.3s Final RHF results ------------------ - Total SCF energy = -150.944736345706 - One-electron energy = -342.035324504432 - Two-electron energy = 122.607721336638 - Nuclear repulsion energy = 68.482866822088 + Total SCF energy = -150.944736323856 + One-electron energy = -342.035304923447 + Two-electron energy = 122.607712112039 + Nuclear repulsion energy = 68.482856487552 - Time for solution = 0.1s + Time for solution = 0.8s ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1231,150 +1250,154 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 3.0s - Starting SCF solution at 3.0s + Forming initial guess at 27.8s + + + Starting SCF solution at 27.9s Final RHF results ------------------ - Total SCF energy = -112.352732793797 - One-electron energy = -214.959179961372 - Two-electron energy = 71.974569369407 - Nuclear repulsion energy = 30.631877798168 + Total SCF energy = -112.352732777123 + One-electron energy = -214.959171143811 + Two-electron energy = 71.974565518934 + Nuclear repulsion energy = 30.631872847754 - Time for solution = 0.1s + Time for solution = 1.0s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 3.1 - Time prior to 1st pass: 3.1 + Time after variat. SCF: 30.6 + Time prior to 1st pass: 30.6 - Total DFT energy = -114.483252462821 - One electron energy = -216.039204302693 - Coulomb energy = 85.600637783002 - Exchange-Corr. energy = -14.676563741298 - Nuclear repulsion energy = 30.631877798168 + Total DFT energy = -114.483252463915 + One electron energy = -216.039194914194 + Coulomb energy = 85.600633048172 + Exchange-Corr. energy = -14.676563445647 + Nuclear repulsion energy = 30.631872847754 - Numeric. integr. density = 15.999999978319 + Numeric. integr. density = 15.999999971027 + + Total iterative time = 5.7s - Total iterative time = 0.2s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + ONIOM summary ------------- - - + LOW + REAL -150.944736345706 - + HIGH + MODEL -114.483252462821 - - LOW + MODEL -112.352732793797 + + + LOW + REAL -150.944736323856 + + HIGH + MODEL -114.483252463915 + - LOW + MODEL -112.352732777123 ------------ - = ONIOM2 -153.075256014730 + = ONIOM2 -153.075256010647 Line search: step= 1.00 grad=-6.9D-05 hess= 2.5D-05 energy= -153.075256 mode=downhill new step= 1.37 predicted energy= -153.075259 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.25949865 1.26442015 0.00000000 - 2 H 1.0000 -1.53119984 0.28016501 0.00000000 - 3 C 6.0000 -0.42074953 0.22498784 0.00000000 - 4 H 1.0000 -0.15709883 -1.73174912 0.88033508 - 5 H 1.0000 -0.15709883 -1.73174912 -0.88033508 - 6 H 1.0000 1.26210080 -1.14249566 0.00000000 - 7 C 6.0000 0.17780905 -1.18881759 0.00000000 - + 1 O 8.0000 0.25949849 1.26442002 0.00000000 + 2 H 1.0000 -1.53120000 0.28016551 0.00000000 + 3 C 6.0000 -0.42074963 0.22498801 0.00000000 + 4 H 1.0000 -0.15709871 -1.73174932 0.88033508 + 5 H 1.0000 -0.15709871 -1.73174932 -0.88033508 + 6 H 1.0000 1.26210089 -1.14249571 0.00000000 + 7 C 6.0000 0.17780914 -1.18881768 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - - Effective nuclear repulsion energy (a.u.) 68.4950984324 + + Effective nuclear repulsion energy (a.u.) 68.4950995212 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0662341739 0.0123849994 0.0000000000 - + 0.0662319784 0.0123839538 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1387,49 +1410,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 3.3s - Starting SCF solution at 3.3s + Forming initial guess at 36.7s + + + Starting SCF solution at 36.8s Final RHF results ------------------ - Total SCF energy = -150.944702497004 - One-electron energy = -342.061497918740 - Two-electron energy = 122.621696989347 - Nuclear repulsion energy = 68.495098432389 + Total SCF energy = -150.944702519823 + One-electron energy = -342.061499480080 + Two-electron energy = 122.621697439033 + Nuclear repulsion energy = 68.495099521224 - Time for solution = 0.1s + Time for solution = 0.9s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.490381 2.389408 0.000000 0.025851 0.040922 0.000000 - 2 H -2.893548 0.529435 0.000000 -0.007369 0.002884 0.000000 - 3 C -0.795101 0.425165 0.000000 -0.020432 -0.043298 0.000000 - 4 H -0.296874 -3.272531 1.663592 -0.000145 0.000184 0.000134 - 5 H -0.296874 -3.272531 -1.663592 -0.000145 0.000184 -0.000134 + 1 O 0.490381 2.389407 0.000000 0.025850 0.040921 0.000000 + 2 H -2.893548 0.529436 0.000000 -0.007369 0.002884 0.000000 + 3 C -0.795102 0.425166 0.000000 -0.020432 -0.043298 0.000000 + 4 H -0.296874 -3.272532 1.663592 -0.000145 0.000184 0.000134 + 5 H -0.296874 -3.272532 -1.663592 -0.000145 0.000184 -0.000134 6 H 2.385025 -2.159004 0.000000 0.000140 -0.000312 0.000000 - 7 C 0.336010 -2.246539 0.000000 0.002100 -0.000564 0.000000 - + 7 C 0.336011 -2.246540 0.000000 0.002100 -0.000564 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1442,92 +1465,92 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 3.5s - Starting SCF solution at 3.5s + Forming initial guess at 41.0s + + + Starting SCF solution at 41.3s Final RHF results ------------------ - Total SCF energy = -112.352685082572 - One-electron energy = -214.962831852984 - Two-electron energy = 71.977233955095 - Nuclear repulsion energy = 30.632912815317 + Total SCF energy = -112.352685110752 + One-electron energy = -214.962839779718 + Two-electron energy = 71.977237528315 + Nuclear repulsion energy = 30.632917140651 - Time for solution = 0.1s + Time for solution = 1.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.490381 2.389408 0.000000 0.022762 0.044561 0.000000 - 2 H -2.893548 0.529435 0.000000 -0.009417 0.004817 0.000000 - 3 C -0.795101 0.425165 0.000000 -0.008174 -0.057293 0.000000 + 1 O 0.490381 2.389407 0.000000 0.022761 0.044560 0.000000 + 2 H -2.893548 0.529436 0.000000 -0.009417 0.004817 0.000000 + 3 C -0.795102 0.425166 0.000000 -0.008174 -0.057292 0.000000 4 H on 0.006857 -1.469073 0.000000 -0.005170 0.007915 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 3.6 - Time prior to 1st pass: 3.6 + Time after variat. SCF: 44.2 + Time prior to 1st pass: 44.3 - Total DFT energy = -114.483242023922 - One electron energy = -216.042370620815 - Coulomb energy = 85.602819315056 - Exchange-Corr. energy = -14.676603533481 - Nuclear repulsion energy = 30.632912815317 + Total DFT energy = -114.483242026821 + One electron energy = -216.042422052142 + Coulomb energy = 85.602871331398 + Exchange-Corr. energy = -14.676608446728 + Nuclear repulsion energy = 30.632917140651 - Numeric. integr. density = 15.999999977703 + Numeric. integr. density = 15.999999970262 + + Total iterative time = 4.4s - Total iterative time = 0.2s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.490381 2.389408 0.000000 -0.003087 0.003503 0.000000 - 2 H -2.893548 0.529435 0.000000 -0.002546 0.001896 0.000000 - 3 C -0.795101 0.425165 0.000000 0.012931 -0.014091 0.000000 + 1 O 0.490381 2.389407 0.000000 -0.003087 0.003503 0.000000 + 2 H -2.893548 0.529436 0.000000 -0.002545 0.001896 0.000000 + 3 C -0.795102 0.425166 0.000000 0.012930 -0.014091 0.000000 4 H on 0.006857 -1.469073 0.000000 -0.007298 0.008692 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944702497004 - + HIGH + MODEL -114.483242023922 - - LOW + MODEL -112.352685082572 + + + LOW + REAL -150.944702519823 + + HIGH + MODEL -114.483242026821 + - LOW + MODEL -112.352685110752 ------------ - = ONIOM2 -153.075259438354 + = ONIOM2 -153.075259435892 @@ -1535,18 +1558,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.490381 2.389408 0.000000 0.000002 -0.000136 0.000000 - 2 H -2.893548 0.529435 0.000000 -0.000498 -0.000037 0.000000 - 3 C -0.795101 0.425165 0.000000 0.000053 0.000130 0.000000 - 4 H -0.296874 -3.272531 1.663592 -0.000145 0.000184 0.000134 - 5 H -0.296874 -3.272531 -1.663592 -0.000145 0.000184 -0.000134 + 1 O 0.490381 2.389407 0.000000 0.000002 -0.000136 0.000000 + 2 H -2.893548 0.529436 0.000000 -0.000497 -0.000037 0.000000 + 3 C -0.795102 0.425166 0.000000 0.000053 0.000130 0.000000 + 4 H -0.296874 -3.272532 1.663592 -0.000145 0.000184 0.000134 + 5 H -0.296874 -3.272532 -1.663592 -0.000145 0.000184 -0.000134 6 H 2.385025 -2.159004 0.000000 0.000140 -0.000312 0.000000 - 7 C 0.336010 -2.246539 0.000000 0.000592 -0.000012 0.000000 - + 7 C 0.336011 -2.246540 0.000000 0.000592 -0.000012 0.000000 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -153.07525944 -4.7D-05 0.00050 0.00016 0.00701 0.02339 3.9 +@ 2 -153.07525944 -4.7D-05 0.00050 0.00016 0.00701 0.02339 49.5 ok @@ -1555,7 +1579,7 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24224 -0.00011 @@ -1564,52 +1588,60 @@ task oniom freq 4 Stretch 4 7 1.08717 0.00006 5 Stretch 5 7 1.08717 0.00006 6 Stretch 6 7 1.08528 0.00013 - 7 Bend 1 3 2 120.35779 0.00005 - 8 Bend 1 3 7 123.85138 -0.00004 - 9 Bend 2 3 7 115.79083 -0.00001 - 10 Bend 3 7 4 109.86368 -0.00022 - 11 Bend 3 7 5 109.86368 -0.00022 + 7 Bend 1 3 2 120.35778 0.00005 + 8 Bend 1 3 7 123.85137 -0.00004 + 9 Bend 2 3 7 115.79085 -0.00001 + 10 Bend 3 7 4 109.86369 -0.00022 + 11 Bend 3 7 5 109.86369 -0.00022 12 Bend 3 7 6 110.49996 0.00033 - 13 Bend 4 7 5 108.14360 0.00014 + 13 Bend 4 7 5 108.14359 0.00014 14 Bend 4 7 6 109.21360 -0.00001 15 Bend 5 7 6 109.21360 -0.00001 - 16 Torsion 1 3 7 4 120.57343 0.00005 - 17 Torsion 1 3 7 5 -120.57343 -0.00005 - 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.42657 0.00005 - 20 Torsion 2 3 7 5 59.42657 -0.00005 - 21 Torsion 2 3 7 6 180.00000 0.00000 - + 16 Torsion 1 3 7 4 120.57344 0.00005 + 17 Torsion 1 3 7 5 -120.57344 -0.00005 + 18 Torsion 1 3 7 6 0.00000 -0.00000 + 19 Torsion 2 3 7 4 -59.42656 0.00005 + 20 Torsion 2 3 7 5 59.42656 -0.00005 + 21 Torsion 2 3 7 6 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1622,32 +1654,32 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 3.9s - Starting SCF solution at 3.9s + Forming initial guess at 49.8s + + + Starting SCF solution at 50.0s Final RHF results ------------------ - Total SCF energy = -150.944696213375 - One-electron energy = -342.074749012770 - Two-electron energy = 122.627887950231 - Nuclear repulsion energy = 68.502164849165 + Total SCF energy = -150.944696242184 + One-electron energy = -342.074743290613 + Two-electron energy = 122.627884650413 + Nuclear repulsion energy = 68.502162398016 - Time for solution = 0.1s + Time for solution = 1.9s ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1660,150 +1692,158 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 4.0s - Starting SCF solution at 4.0s + Forming initial guess at 55.1s + + + Starting SCF solution at 55.3s Final RHF results ------------------ - Total SCF energy = -112.352669181715 - One-electron energy = -214.965990764631 - Two-electron energy = 71.978814537666 - Nuclear repulsion energy = 30.634507045250 + Total SCF energy = -112.352669218565 + One-electron energy = -214.965996300902 + Two-electron energy = 71.978816821717 + Nuclear repulsion energy = 30.634510260621 - Time for solution = 0.1s + Time for solution = 0.5s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 4.1 - Time prior to 1st pass: 4.1 + Time after variat. SCF: 56.7 + Time prior to 1st pass: 56.7 - Total DFT energy = -114.483235294417 - One electron energy = -216.045822870940 - Coulomb energy = 85.604950532466 - Exchange-Corr. energy = -14.676870001194 - Nuclear repulsion energy = 30.634507045250 + Total DFT energy = -114.483235300910 + One electron energy = -216.045828421720 + Coulomb energy = 85.604952866076 + Exchange-Corr. energy = -14.676870005887 + Nuclear repulsion energy = 30.634510260621 - Numeric. integr. density = 15.999999976274 + Numeric. integr. density = 15.999999970392 + + Total iterative time = 1.4s - Total iterative time = 0.2s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + ONIOM summary ------------- - - + LOW + REAL -150.944696213375 - + HIGH + MODEL -114.483235294417 - - LOW + MODEL -112.352669181715 + + + LOW + REAL -150.944696242184 + + HIGH + MODEL -114.483235300910 + - LOW + MODEL -112.352669218565 ------------ - = ONIOM2 -153.075262326076 + = ONIOM2 -153.075262324530 Line search: step= 1.00 grad=-5.4D-06 hess= 2.5D-06 energy= -153.075262 mode=accept new step= 1.00 predicted energy= -153.075262 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.26000676 1.26390506 0.00000000 - 2 H 1.0000 -1.53053220 0.28183163 0.00000000 - 3 C 6.0000 -0.42086512 0.22472542 0.00000000 - 4 H 1.0000 -0.15652123 -1.73344448 0.87992282 - 5 H 1.0000 -0.15652123 -1.73344448 -0.87992282 - 6 H 1.0000 1.26083487 -1.13975132 0.00000000 - 7 C 6.0000 0.17685963 -1.18906032 0.00000000 - + 1 O 8.0000 0.26000666 1.26390533 0.00000000 + 2 H 1.0000 -1.53053227 0.28183130 0.00000000 + 3 C 6.0000 -0.42086497 0.22472589 0.00000000 + 4 H 1.0000 -0.15652131 -1.73344449 0.87992282 + 5 H 1.0000 -0.15652131 -1.73344449 -0.87992282 + 6 H 1.0000 1.26083496 -1.13975162 0.00000000 + 7 C 6.0000 0.17685970 -1.18906040 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - - Effective nuclear repulsion energy (a.u.) 68.5021648492 + + Effective nuclear repulsion energy (a.u.) 68.5021623980 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0628924935 0.0007983501 0.0000000000 - + 0.0628933634 0.0008055441 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1816,49 +1856,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 4.3s - Starting SCF solution at 4.3s + Forming initial guess at 58.7s + + + Starting SCF solution at 59.3s Final RHF results ------------------ - Total SCF energy = -150.944696213374 - One-electron energy = -342.074749012770 - Two-electron energy = 122.627887950231 - Nuclear repulsion energy = 68.502164849165 + Total SCF energy = -150.944696242184 + One-electron energy = -342.074743290613 + Two-electron energy = 122.627884650413 + Nuclear repulsion energy = 68.502162398016 - Time for solution = 0.1s + Time for solution = 3.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.491342 2.388434 0.000000 0.025778 0.041133 0.000000 - 2 H -2.892286 0.532585 0.000000 -0.006791 0.003015 0.000000 - 3 C -0.795320 0.424669 0.000000 -0.020489 -0.043623 0.000000 + 1 O 0.491341 2.388435 0.000000 0.025778 0.041132 0.000000 + 2 H -2.892287 0.532584 0.000000 -0.006791 0.003015 0.000000 + 3 C -0.795319 0.424670 0.000000 -0.020489 -0.043622 0.000000 4 H -0.295782 -3.275735 1.662813 -0.000066 -0.000014 -0.000031 5 H -0.295782 -3.275735 -1.662813 -0.000066 -0.000014 0.000031 - 6 H 2.382632 -2.153818 0.000000 -0.000076 -0.000011 0.000000 - 7 C 0.334216 -2.246998 0.000000 0.001712 -0.000485 0.000000 - + 6 H 2.382633 -2.153818 0.000000 -0.000076 -0.000011 0.000000 + 7 C 0.334216 -2.246998 0.000000 0.001711 -0.000485 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1871,92 +1911,92 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 4.5s - Starting SCF solution at 4.5s + Forming initial guess at 66.0s + + + Starting SCF solution at 66.1s Final RHF results ------------------ - Total SCF energy = -112.352669181715 - One-electron energy = -214.965990764631 - Two-electron energy = 71.978814537666 - Nuclear repulsion energy = 30.634507045250 + Total SCF energy = -112.352669218565 + One-electron energy = -214.965996300902 + Two-electron energy = 71.978816821717 + Nuclear repulsion energy = 30.634510260621 - Time for solution = 0.1s + Time for solution = 0.5s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.491342 2.388434 0.000000 0.022745 0.044714 0.000000 - 2 H -2.892286 0.532585 0.000000 -0.008849 0.005017 0.000000 - 3 C -0.795320 0.424669 0.000000 -0.008722 -0.057848 0.000000 - 4 H on 0.005521 -1.469543 0.000000 -0.005174 0.008117 0.000000 - + 1 O 0.491341 2.388435 0.000000 0.022745 0.044714 0.000000 + 2 H -2.892287 0.532584 0.000000 -0.008849 0.005017 0.000000 + 3 C -0.795319 0.424670 0.000000 -0.008721 -0.057847 0.000000 + 4 H on 0.005521 -1.469543 0.000000 -0.005174 0.008116 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 4.6 - Time prior to 1st pass: 4.6 + Time after variat. SCF: 66.8 + Time prior to 1st pass: 66.8 - Total DFT energy = -114.483235294448 - One electron energy = -216.045823888293 - Coulomb energy = 85.604952176973 - Exchange-Corr. energy = -14.676870628378 - Nuclear repulsion energy = 30.634507045250 + Total DFT energy = -114.483235300940 + One electron energy = -216.045829676605 + Coulomb energy = 85.604954773402 + Exchange-Corr. energy = -14.676870658357 + Nuclear repulsion energy = 30.634510260621 - Numeric. integr. density = 15.999999976292 + Numeric. integr. density = 15.999999970392 + + Total iterative time = 1.5s - Total iterative time = 0.1s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.491342 2.388434 0.000000 -0.003139 0.003612 0.000000 - 2 H -2.892286 0.532585 0.000000 -0.002145 0.002042 0.000000 - 3 C -0.795320 0.424669 0.000000 0.012589 -0.014494 0.000000 + 1 O 0.491341 2.388435 0.000000 -0.003139 0.003611 0.000000 + 2 H -2.892287 0.532584 0.000000 -0.002145 0.002042 0.000000 + 3 C -0.795319 0.424670 0.000000 0.012590 -0.014493 0.000000 4 H on 0.005521 -1.469543 0.000000 -0.007306 0.008840 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944696213374 - + HIGH + MODEL -114.483235294448 - - LOW + MODEL -112.352669181715 + + + LOW + REAL -150.944696242184 + + HIGH + MODEL -114.483235300940 + - LOW + MODEL -112.352669218565 ------------ - = ONIOM2 -153.075262326107 + = ONIOM2 -153.075262324559 @@ -1964,18 +2004,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.491342 2.388434 0.000000 -0.000106 0.000030 0.000000 - 2 H -2.892286 0.532585 0.000000 -0.000086 0.000040 0.000000 - 3 C -0.795320 0.424669 0.000000 0.000201 -0.000058 0.000000 + 1 O 0.491341 2.388435 0.000000 -0.000106 0.000030 0.000000 + 2 H -2.892287 0.532584 0.000000 -0.000086 0.000040 0.000000 + 3 C -0.795319 0.424670 0.000000 0.000202 -0.000058 0.000000 4 H -0.295782 -3.275735 1.662813 -0.000066 -0.000014 -0.000031 5 H -0.295782 -3.275735 -1.662813 -0.000066 -0.000014 0.000031 - 6 H 2.382632 -2.153818 0.000000 -0.000076 -0.000011 0.000000 + 6 H 2.382633 -2.153818 0.000000 -0.000076 -0.000011 0.000000 7 C 0.334216 -2.246998 0.000000 0.000200 0.000028 0.000000 - + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -153.07526233 -2.9D-06 0.00009 0.00004 0.00187 0.00518 4.8 +@ 3 -153.07526232 -2.9D-06 0.00009 0.00004 0.00187 0.00518 69.6 ok ok @@ -1984,7 +2025,7 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24237 -0.00003 @@ -1993,11 +2034,11 @@ task oniom freq 4 Stretch 4 7 1.08709 0.00000 5 Stretch 5 7 1.08709 0.00000 6 Stretch 6 7 1.08510 -0.00008 - 7 Bend 1 3 2 120.28689 -0.00006 - 8 Bend 1 3 7 123.84931 0.00007 - 9 Bend 2 3 7 115.86380 -0.00002 - 10 Bend 3 7 4 109.98793 -0.00002 - 11 Bend 3 7 5 109.98793 -0.00002 + 7 Bend 1 3 2 120.28692 -0.00006 + 8 Bend 1 3 7 123.84932 0.00007 + 9 Bend 2 3 7 115.86375 -0.00002 + 10 Bend 3 7 4 109.98792 -0.00002 + 11 Bend 3 7 5 109.98792 -0.00002 12 Bend 3 7 6 110.31329 0.00002 13 Bend 4 7 5 108.08072 -0.00002 14 Bend 4 7 6 109.21492 0.00002 @@ -2007,38 +2048,41 @@ task oniom freq 18 Torsion 1 3 7 6 0.00000 0.00000 19 Torsion 2 3 7 4 -59.46424 0.00002 20 Torsion 2 3 7 5 59.46424 -0.00002 - 21 Torsion 2 3 7 6 180.00000 0.00000 - + 21 Torsion 2 3 7 6 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -2051,32 +2095,32 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 4.8s - Starting SCF solution at 4.8s + Forming initial guess at 70.3s + + + Starting SCF solution at 70.4s Final RHF results ------------------ - Total SCF energy = -150.944694802825 - One-electron energy = -342.079854910652 - Two-electron energy = 122.630531589594 - Nuclear repulsion energy = 68.504628518233 + Total SCF energy = -150.944694798075 + One-electron energy = -342.079836193861 + Two-electron energy = 122.630522515227 + Nuclear repulsion energy = 68.504618880558 - Time for solution = 0.1s + Time for solution = 1.4s ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2089,150 +2133,153 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 4.9s - Starting SCF solution at 4.9s + Forming initial guess at 74.1s + + + Starting SCF solution at 74.3s Final RHF results ------------------ - Total SCF energy = -112.352673971138 - One-electron energy = -214.966266699787 - Two-electron energy = 71.978970031215 - Nuclear repulsion energy = 30.634622697433 + Total SCF energy = -112.352673973896 + One-electron energy = -214.966261541509 + Two-electron energy = 71.978967709435 + Nuclear repulsion energy = 30.634619858179 - Time for solution = 0.1s + Time for solution = 1.6s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 5.0 - Time prior to 1st pass: 5.0 + Time after variat. SCF: 78.9 + Time prior to 1st pass: 78.9 - Total DFT energy = -114.483241688815 - One electron energy = -216.046077097138 - Coulomb energy = 85.605124934909 - Exchange-Corr. energy = -14.676912224020 - Nuclear repulsion energy = 30.634622697433 + Total DFT energy = -114.483241694926 + One electron energy = -216.046155625347 + Coulomb energy = 85.605215603624 + Exchange-Corr. energy = -14.676921531382 + Nuclear repulsion energy = 30.634619858179 - Numeric. integr. density = 15.999999975994 + Numeric. integr. density = 15.999999970060 + + Total iterative time = 3.3s - Total iterative time = 0.2s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + ONIOM summary ------------- - - + LOW + REAL -150.944694802825 - + HIGH + MODEL -114.483241688815 - - LOW + MODEL -112.352673971138 + + + LOW + REAL -150.944694798075 + + HIGH + MODEL -114.483241694926 + - LOW + MODEL -112.352673973896 ------------ - = ONIOM2 -153.075262520501 + = ONIOM2 -153.075262519105 Line search: step= 1.00 grad=-3.3D-07 hess= 1.4D-07 energy= -153.075263 mode=downhill new step= 1.21 predicted energy= -153.075263 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.26053156 1.26333243 0.00000000 - 2 H 1.0000 -1.53065518 0.28213932 0.00000000 - 3 C 6.0000 -0.42122506 0.22467320 0.00000000 - 4 H 1.0000 -0.15625863 -1.73362473 0.88002055 - 5 H 1.0000 -0.15625863 -1.73362473 -0.88002055 - 6 H 1.0000 1.26060602 -1.13908530 0.00000000 - 7 C 6.0000 0.17652139 -1.18904867 0.00000000 - + 1 O 8.0000 0.26053197 1.26333246 0.00000000 + 2 H 1.0000 -1.53065538 0.28213948 0.00000000 + 3 C 6.0000 -0.42122535 0.22467349 0.00000000 + 4 H 1.0000 -0.15625844 -1.73362503 0.88002062 + 5 H 1.0000 -0.15625844 -1.73362503 -0.88002062 + 6 H 1.0000 1.26060590 -1.13908500 0.00000000 + 7 C 6.0000 0.17652120 -1.18904884 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - - Effective nuclear repulsion energy (a.u.) 68.5051430989 + + Effective nuclear repulsion energy (a.u.) 68.5051340924 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0632378222 -0.0071598487 0.0000000000 - + 0.0632387204 -0.0071583990 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -2245,49 +2292,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 5.2s - Starting SCF solution at 5.2s + Forming initial guess at 83.8s + + + Starting SCF solution at 84.7s Final RHF results ------------------ - Total SCF energy = -150.944694468799 - One-electron energy = -342.080921277883 - Two-electron energy = 122.631083710178 - Nuclear repulsion energy = 68.505143098906 + Total SCF energy = -150.944694455522 + One-electron energy = -342.080904266466 + Two-electron energy = 122.631075718520 + Nuclear repulsion energy = 68.505134092424 - Time for solution = 0.1s + Time for solution = 2.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000000 + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 0.000000 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000000 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 0.000000 - 4 H -0.295286 -3.276076 1.662998 -0.000016 -0.000012 -0.000017 - 5 H -0.295286 -3.276076 -1.662998 -0.000016 -0.000012 0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000016 -0.000013 -0.000017 + 5 H -0.295286 -3.276076 -1.662998 -0.000016 -0.000013 0.000017 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 0.000000 7 C 0.333577 -2.246976 0.000000 0.001496 -0.000449 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2300,92 +2347,92 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 5.3s - Starting SCF solution at 5.3s + Forming initial guess at 92.2s + + + Starting SCF solution at 92.6s Final RHF results ------------------ - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 - Time for solution = 0.0s + Time for solution = 1.1s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 5.4 - Time prior to 1st pass: 5.4 + Time after variat. SCF: 97.2 + Time prior to 1st pass: 97.2 - Total DFT energy = -114.483243002745 - One electron energy = -216.046205249883 - Coulomb energy = 85.605244887855 - Exchange-Corr. energy = -14.676929557795 - Nuclear repulsion energy = 30.634646917078 + Total DFT energy = -114.483243014126 + One electron energy = -216.046207080664 + Coulomb energy = 85.605251589858 + Exchange-Corr. energy = -14.676930433474 + Nuclear repulsion energy = 30.634642910154 - Numeric. integr. density = 15.999999975948 + Numeric. integr. density = 15.999999970017 + + Total iterative time = 2.0s - Total iterative time = 0.2s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 0.000000 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 0.000000 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944694468799 - + HIGH + MODEL -114.483243002745 - - LOW + MODEL -112.352674944913 + + + LOW + REAL -150.944694455522 + + HIGH + MODEL -114.483243014126 + - LOW + MODEL -112.352674944492 ------------ - = ONIOM2 -153.075262526630 + = ONIOM2 -153.075262525156 @@ -2393,18 +2440,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000000 + 1 O 0.492334 2.387352 0.000000 0.000004 0.000005 0.000000 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000000 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000037 0.000000 - 4 H -0.295286 -3.276076 1.662998 -0.000016 -0.000012 -0.000017 - 5 H -0.295286 -3.276076 -1.662998 -0.000016 -0.000012 0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000016 -0.000013 -0.000017 + 5 H -0.295286 -3.276076 -1.662998 -0.000016 -0.000013 0.000017 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 0.000000 7 C 0.333577 -2.246976 0.000000 -0.000027 0.000052 0.000000 - + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -153.07526253 -2.0D-07 0.00004 0.00001 0.00053 0.00126 5.7 +@ 4 -153.07526253 -2.0D-07 0.00004 0.00001 0.00053 0.00126 101.1 ok ok ok ok @@ -2413,7 +2461,7 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24242 0.00001 @@ -2422,22 +2470,22 @@ task oniom freq 4 Stretch 4 7 1.08708 -0.00000 5 Stretch 5 7 1.08708 -0.00000 6 Stretch 6 7 1.08524 0.00004 - 7 Bend 1 3 2 120.31500 0.00000 - 8 Bend 1 3 7 123.80035 0.00000 + 7 Bend 1 3 2 120.31504 0.00000 + 8 Bend 1 3 7 123.80032 0.00000 9 Bend 2 3 7 115.88464 -0.00000 - 10 Bend 3 7 4 110.01028 0.00000 - 11 Bend 3 7 5 110.01028 0.00000 - 12 Bend 3 7 6 110.28071 -0.00000 - 13 Bend 4 7 5 108.09955 -0.00001 - 14 Bend 4 7 6 109.19971 0.00000 - 15 Bend 5 7 6 109.19971 0.00000 - 16 Torsion 1 3 7 4 120.51037 0.00001 - 17 Torsion 1 3 7 5 -120.51037 -0.00001 - 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.48963 0.00001 - 20 Torsion 2 3 7 5 59.48963 -0.00001 - 21 Torsion 2 3 7 6 180.00000 0.00000 - + 10 Bend 3 7 4 110.01030 0.00000 + 11 Bend 3 7 5 110.01030 0.00000 + 12 Bend 3 7 6 110.28068 -0.00000 + 13 Bend 4 7 5 108.09956 -0.00001 + 14 Bend 4 7 6 109.19970 0.00000 + 15 Bend 5 7 6 109.19970 0.00000 + 16 Torsion 1 3 7 4 120.51035 0.00001 + 17 Torsion 1 3 7 5 -120.51035 -0.00001 + 18 Torsion 1 3 7 6 0.00000 -0.00000 + 19 Torsion 2 3 7 4 -59.48965 0.00001 + 20 Torsion 2 3 7 5 59.48965 -0.00001 + 21 Torsion 2 3 7 6 180.00000 -0.00000 + ---------------------- Optimization converged @@ -2446,7 +2494,7 @@ task oniom freq Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -153.07526253 -2.0D-07 0.00004 0.00001 0.00053 0.00126 5.7 +@ 4 -153.07526253 -2.0D-07 0.00004 0.00001 0.00053 0.00126 101.1 ok ok ok ok @@ -2455,7 +2503,7 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24242 0.00001 @@ -2464,78 +2512,78 @@ task oniom freq 4 Stretch 4 7 1.08708 -0.00000 5 Stretch 5 7 1.08708 -0.00000 6 Stretch 6 7 1.08524 0.00004 - 7 Bend 1 3 2 120.31500 0.00000 - 8 Bend 1 3 7 123.80035 0.00000 + 7 Bend 1 3 2 120.31504 0.00000 + 8 Bend 1 3 7 123.80032 0.00000 9 Bend 2 3 7 115.88464 -0.00000 - 10 Bend 3 7 4 110.01028 0.00000 - 11 Bend 3 7 5 110.01028 0.00000 - 12 Bend 3 7 6 110.28071 -0.00000 - 13 Bend 4 7 5 108.09955 -0.00001 - 14 Bend 4 7 6 109.19971 0.00000 - 15 Bend 5 7 6 109.19971 0.00000 - 16 Torsion 1 3 7 4 120.51037 0.00001 - 17 Torsion 1 3 7 5 -120.51037 -0.00001 - 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.48963 0.00001 - 20 Torsion 2 3 7 5 59.48963 -0.00001 - 21 Torsion 2 3 7 6 180.00000 0.00000 - - - + 10 Bend 3 7 4 110.01030 0.00000 + 11 Bend 3 7 5 110.01030 0.00000 + 12 Bend 3 7 6 110.28068 -0.00000 + 13 Bend 4 7 5 108.09956 -0.00001 + 14 Bend 4 7 6 109.19970 0.00000 + 15 Bend 5 7 6 109.19970 0.00000 + 16 Torsion 1 3 7 4 120.51035 0.00001 + 17 Torsion 1 3 7 5 -120.51035 -0.00001 + 18 Torsion 1 3 7 6 0.00000 -0.00000 + 19 Torsion 2 3 7 4 -59.48965 0.00001 + 20 Torsion 2 3 7 5 59.48965 -0.00001 + 21 Torsion 2 3 7 6 180.00000 -0.00000 + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.26053156 1.26333243 0.00000000 - 2 H 1.0000 -1.53065518 0.28213932 0.00000000 - 3 C 6.0000 -0.42122506 0.22467320 0.00000000 - 4 H 1.0000 -0.15625863 -1.73362473 0.88002055 - 5 H 1.0000 -0.15625863 -1.73362473 -0.88002055 - 6 H 1.0000 1.26060602 -1.13908530 0.00000000 - 7 C 6.0000 0.17652139 -1.18904867 0.00000000 - + 1 O 8.0000 0.26053197 1.26333246 0.00000000 + 2 H 1.0000 -1.53065538 0.28213948 0.00000000 + 3 C 6.0000 -0.42122535 0.22467349 0.00000000 + 4 H 1.0000 -0.15625844 -1.73362503 0.88002062 + 5 H 1.0000 -0.15625844 -1.73362503 -0.88002062 + 6 H 1.0000 1.26060590 -1.13908500 0.00000000 + 7 C 6.0000 0.17652120 -1.18904884 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - - Effective nuclear repulsion energy (a.u.) 68.5051430989 + + Effective nuclear repulsion energy (a.u.) 68.5051340924 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0632378222 -0.0071598487 0.0000000000 - + 0.0632387204 -0.0071583990 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24242 0.02523 @@ -2544,22 +2592,22 @@ task oniom freq 4 Stretch 4 7 1.08708 0.00020 5 Stretch 5 7 1.08708 0.00020 6 Stretch 6 7 1.08524 0.00009 - 7 Bend 1 3 2 120.31500 -1.14841 - 8 Bend 1 3 7 123.80035 -0.46198 - 9 Bend 2 3 7 115.88464 1.61039 - 10 Bend 3 7 4 110.01028 0.12333 - 11 Bend 3 7 5 110.01028 0.12333 - 12 Bend 3 7 6 110.28071 -0.22604 - 13 Bend 4 7 5 108.09955 -0.01218 - 14 Bend 4 7 6 109.19971 -0.00255 - 15 Bend 5 7 6 109.19971 -0.00255 - 16 Torsion 1 3 7 4 120.51037 -0.06838 - 17 Torsion 1 3 7 5 -120.51037 0.06838 + 7 Bend 1 3 2 120.31504 -1.14837 + 8 Bend 1 3 7 123.80032 -0.46201 + 9 Bend 2 3 7 115.88464 1.61038 + 10 Bend 3 7 4 110.01030 0.12335 + 11 Bend 3 7 5 110.01030 0.12335 + 12 Bend 3 7 6 110.28068 -0.22607 + 13 Bend 4 7 5 108.09956 -0.01217 + 14 Bend 4 7 6 109.19970 -0.00256 + 15 Bend 5 7 6 109.19970 -0.00256 + 16 Torsion 1 3 7 4 120.51035 -0.06839 + 17 Torsion 1 3 7 5 -120.51035 0.06839 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.48963 -0.06838 - 20 Torsion 2 3 7 5 59.48963 0.06838 + 19 Torsion 2 3 7 4 -59.48965 -0.06839 + 20 Torsion 2 3 7 5 59.48965 0.06839 21 Torsion 2 3 7 6 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2598,54 +2646,54 @@ task oniom freq - Task times cpu: 4.0s wall: 4.7s - - + Task times cpu: 43.8s wall: 100.9s + + NWChem Input Module ------------------- - - - - + + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Finite-difference Hessian -------------------------------- - - + + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -2658,32 +2706,32 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 5.7s - Starting SCF solution at 5.7s + Forming initial guess at 101.7s + + + Starting SCF solution at 101.8s Final RHF results ------------------ - Total SCF energy = -150.944694468799 - One-electron energy = -342.080921277883 - Two-electron energy = 122.631083710178 - Nuclear repulsion energy = 68.505143098906 + Total SCF energy = -150.944694455522 + One-electron energy = -342.080904266466 + Two-electron energy = 122.631075718520 + Nuclear repulsion energy = 68.505134092424 - Time for solution = 0.1s + Time for solution = 2.0s ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2696,110 +2744,110 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 5.8s - Starting SCF solution at 5.8s + Forming initial guess at 108.1s + + + Starting SCF solution at 108.1s Final RHF results ------------------ - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 - Time for solution = 0.0s + Time for solution = 0.4s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 5.9 - Time prior to 1st pass: 5.9 + Time after variat. SCF: 109.5 + Time prior to 1st pass: 109.5 - Total DFT energy = -114.483243002745 - One electron energy = -216.046210015144 - Coulomb energy = 85.605250275622 - Exchange-Corr. energy = -14.676930180302 - Nuclear repulsion energy = 30.634646917078 + Total DFT energy = -114.483243014126 + One electron energy = -216.046203533289 + Coulomb energy = 85.605247673465 + Exchange-Corr. energy = -14.676930064457 + Nuclear repulsion energy = 30.634642910154 - Numeric. integr. density = 15.999999975947 + Numeric. integr. density = 15.999999970017 + + Total iterative time = 0.9s - Total iterative time = 0.1s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 7.0 a" 1.0 1.0 - + ONIOM summary ------------- - - + LOW + REAL -150.944694468799 - + HIGH + MODEL -114.483243002745 - - LOW + MODEL -112.352674944913 + + + LOW + REAL -150.944694455522 + + HIGH + MODEL -114.483243014126 + - LOW + MODEL -112.352674944492 ------------ - = ONIOM2 -153.075262526631 + = ONIOM2 -153.075262525157 Saving state for oniom with suffix hess ./oniom2.movecs - + initial hessian zero matrix - atom: 1 xyz: 1(+) wall time: 6.0 date: Wed Sep 13 19:44:00 2017 + atom: 1 xyz: 1(+) wall time: 110.4 date: Fri Sep 27 15:23:56 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -2812,49 +2860,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 6.1s - Starting SCF solution at 6.1s + Forming initial guess at 113.2s + + + Starting SCF solution at 113.4s Final RHF results ------------------ - Total SCF energy = -150.944668332218 - One-electron energy = -342.071556936431 - Two-electron energy = 122.627004145177 - Nuclear repulsion energy = 68.499884459036 + Total SCF energy = -150.944668318306 + One-electron energy = -342.071539918139 + Two-electron energy = 122.626996150560 + Nuclear repulsion energy = 68.499875449274 - Time for solution = 0.0s + Time for solution = 1.5s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.493333 2.387352 0.000000 0.026322 0.041493 0.000000 + 1 O 0.493334 2.387352 0.000000 0.026323 0.041494 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2867,62 +2915,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 6.1s - Starting SCF solution at 6.2s + Forming initial guess at 117.5s + + + Starting SCF solution at 117.7s Final RHF results ------------------ - Total SCF energy = -112.352651836607 - One-electron energy = -214.956811788994 - Two-electron energy = 71.974828849229 - Nuclear repulsion energy = 30.629331103158 + Total SCF energy = -112.352651835868 + One-electron energy = -214.956804624657 + Two-electron energy = 71.974825695450 + Nuclear repulsion energy = 30.629327093338 - Time for solution = 0.0s + Time for solution = 1.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.493333 2.387352 0.000000 0.023295 0.045091 0.000000 + 1 O 0.493334 2.387352 0.000000 0.023296 0.045092 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 6.2 - Time prior to 1st pass: 6.2 + Time after variat. SCF: 120.2 + Time prior to 1st pass: 120.2 - Total DFT energy = -114.483245894660 - One electron energy = -216.036138920163 - Coulomb energy = 85.600254891488 - Exchange-Corr. energy = -14.676692969143 - Nuclear repulsion energy = 30.629331103158 + Total DFT energy = -114.483245900579 + One electron energy = -216.036131289248 + Coulomb energy = 85.600251031192 + Exchange-Corr. energy = -14.676692735861 + Nuclear repulsion energy = 30.629327093338 - Numeric. integr. density = 15.999999987122 + Numeric. integr. density = 15.999999970040 - Total iterative time = 0.3s + Total iterative time = 2.6s @@ -2931,19 +2979,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.493333 2.387352 0.000000 -0.002747 0.003909 -0.000000 + 1 O 0.493334 2.387352 0.000000 -0.002747 0.003909 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944668332218 - + HIGH + MODEL -114.483245894660 - - LOW + MODEL -112.352651836607 + + + LOW + REAL -150.944668318306 + + HIGH + MODEL -114.483245900579 + - LOW + MODEL -112.352651835868 ------------ - = ONIOM2 -153.075262390271 + = ONIOM2 -153.075262383016 @@ -2951,46 +2999,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.493333 2.387352 0.000000 0.000280 0.000311 -0.000000 + 1 O 0.493334 2.387352 0.000000 0.000280 0.000312 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 1(-) wall time: 6.7 date: Wed Sep 13 19:44:01 2017 + + atom: 1 xyz: 1(-) wall time: 124.3 date: Fri Sep 27 15:24:09 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3003,49 +3051,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 6.7s - Starting SCF solution at 6.7s + Forming initial guess at 124.7s + + + Starting SCF solution at 124.8s Final RHF results ------------------ - Total SCF energy = -150.944720234882 - One-electron energy = -342.090283410769 - Two-electron energy = 122.635162202684 - Nuclear repulsion energy = 68.510400973202 + Total SCF energy = -150.944720221568 + One-electron energy = -342.090266405160 + Two-electron energy = 122.635154213585 + Nuclear repulsion energy = 68.510391970007 - Time for solution = 0.0s + Time for solution = 2.6s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.491333 2.387352 0.000000 0.025580 0.040696 0.000000 + 1 O 0.491334 2.387352 0.000000 0.025580 0.040697 0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3058,62 +3106,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 6.8s - Starting SCF solution at 6.8s + Forming initial guess at 131.7s + + + Starting SCF solution at 131.7s Final RHF results ------------------ - Total SCF energy = -112.352697679125 - One-electron energy = -214.975835785196 - Two-electron energy = 71.983175681404 - Nuclear repulsion energy = 30.639962424667 + Total SCF energy = -112.352697679016 + One-electron energy = -214.975828631838 + Two-electron energy = 71.983172532177 + Nuclear repulsion energy = 30.639958420644 - Time for solution = 0.0s + Time for solution = 0.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.491333 2.387352 0.000000 0.022547 0.044275 -0.000000 + 1 O 0.491334 2.387352 0.000000 0.022547 0.044275 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 6.9 - Time prior to 1st pass: 6.9 + Time after variat. SCF: 132.4 + Time prior to 1st pass: 132.4 - Total DFT energy = -114.483239841438 - One electron energy = -216.056302079448 - Coulomb energy = 85.610269583956 - Exchange-Corr. energy = -14.677169770614 - Nuclear repulsion energy = 30.639962424667 + Total DFT energy = -114.483239848724 + One electron energy = -216.056252302889 + Coulomb energy = 85.610219072238 + Exchange-Corr. energy = -14.677165038717 + Nuclear repulsion energy = 30.639958420644 - Numeric. integr. density = 15.999999985609 + Numeric. integr. density = 15.999999970081 - Total iterative time = 0.3s + Total iterative time = 3.5s @@ -3122,19 +3170,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.491333 2.387352 0.000000 -0.003305 0.003277 -0.000000 + 1 O 0.491334 2.387352 0.000000 -0.003305 0.003277 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944720234882 - + HIGH + MODEL -114.483239841438 - - LOW + MODEL -112.352697679125 + + + LOW + REAL -150.944720221568 + + HIGH + MODEL -114.483239848724 + - LOW + MODEL -112.352697679016 ------------ - = ONIOM2 -153.075262397195 + = ONIOM2 -153.075262391276 @@ -3142,46 +3190,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.491333 2.387352 0.000000 -0.000272 -0.000302 -0.000000 + 1 O 0.491334 2.387352 0.000000 -0.000272 -0.000302 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(+) wall time: 7.3 date: Wed Sep 13 19:44:01 2017 + + atom: 1 xyz: 2(+) wall time: 137.2 date: Fri Sep 27 15:24:22 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3194,49 +3242,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 7.3s - Starting SCF solution at 7.3s + Forming initial guess at 137.6s + + + Starting SCF solution at 137.8s Final RHF results ------------------ - Total SCF energy = -150.944653017806 - One-electron energy = -342.061531245706 - Two-electron energy = 122.622235792658 - Nuclear repulsion energy = 68.494642435243 + Total SCF energy = -150.944653003984 + One-electron energy = -342.061514242606 + Two-electron energy = 122.622227804542 + Nuclear repulsion energy = 68.494633434081 - Time for solution = 0.0s + Time for solution = 1.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.388352 0.000000 0.026349 0.041807 0.000000 + 1 O 0.492334 2.388352 0.000000 0.026349 0.041807 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3249,62 +3297,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 7.4s - Starting SCF solution at 7.4s + Forming initial guess at 140.5s + + + Starting SCF solution at 140.6s Final RHF results ------------------ - Total SCF energy = -112.352629904986 - One-electron energy = -214.951908296005 - Two-electron energy = 71.972692196648 - Nuclear repulsion energy = 30.626586194372 + Total SCF energy = -112.352629904374 + One-electron energy = -214.951901145502 + Two-electron energy = 71.972689048649 + Nuclear repulsion energy = 30.626582192479 - Time for solution = 0.0s + Time for solution = 0.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.388352 0.000000 0.023329 0.045396 0.000000 + 1 O 0.492334 2.388352 0.000000 0.023329 0.045396 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 7.5 - Time prior to 1st pass: 7.5 + Time after variat. SCF: 141.5 + Time prior to 1st pass: 141.5 - Total DFT energy = -114.483239144134 - One electron energy = -216.030918193005 - Coulomb energy = 85.597660787645 - Exchange-Corr. energy = -14.676567933146 - Nuclear repulsion energy = 30.626586194372 + Total DFT energy = -114.483239150150 + One electron energy = -216.030955627587 + Coulomb energy = 85.597706879563 + Exchange-Corr. energy = -14.676572594606 + Nuclear repulsion energy = 30.626582192479 - Numeric. integr. density = 15.999999987437 + Numeric. integr. density = 15.999999970416 - Total iterative time = 0.3s + Total iterative time = 2.8s @@ -3313,19 +3361,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.388352 0.000000 -0.002710 0.004134 -0.000000 + 1 O 0.492334 2.388352 0.000000 -0.002710 0.004135 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944653017806 - + HIGH + MODEL -114.483239144134 - - LOW + MODEL -112.352629904986 + + + LOW + REAL -150.944653003984 + + HIGH + MODEL -114.483239150150 + - LOW + MODEL -112.352629904374 ------------ - = ONIOM2 -153.075262256954 + = ONIOM2 -153.075262249760 @@ -3333,46 +3381,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.388352 0.000000 0.000310 0.000545 -0.000000 + 1 O 0.492334 2.388352 0.000000 0.000310 0.000545 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(-) wall time: 7.9 date: Wed Sep 13 19:44:02 2017 + + atom: 1 xyz: 2(-) wall time: 145.8 date: Fri Sep 27 15:24:31 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3385,49 +3433,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 7.9s - Starting SCF solution at 7.9s + Forming initial guess at 146.2s + + + Starting SCF solution at 146.6s Final RHF results ------------------ - Total SCF energy = -150.944735208132 - One-electron energy = -342.100319149120 - Two-electron energy = 122.639934958096 - Nuclear repulsion energy = 68.515648982892 + Total SCF energy = -150.944735194774 + One-electron energy = -342.100302128303 + Two-electron energy = 122.639926962447 + Nuclear repulsion energy = 68.515639971082 - Time for solution = 0.0s + Time for solution = 1.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.386352 0.000000 0.025552 0.040382 -0.000000 + 1 O 0.492334 2.386352 0.000000 0.025553 0.040383 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3440,62 +3488,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 8.0s - Starting SCF solution at 8.0s + Forming initial guess at 149.5s + + + Starting SCF solution at 149.6s Final RHF results ------------------ - Total SCF energy = -112.352719271430 - One-electron energy = -214.980746374073 - Two-electron energy = 71.985315172347 - Nuclear repulsion energy = 30.642711930296 + Total SCF energy = -112.352719271239 + One-electron energy = -214.980739206864 + Two-electron energy = 71.985312017292 + Nuclear repulsion energy = 30.642707918333 - Time for solution = 0.0s + Time for solution = 0.7s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.386352 0.000000 0.022512 0.043969 -0.000000 + 1 O 0.492334 2.386352 0.000000 0.022513 0.043969 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 8.1 - Time prior to 1st pass: 8.1 + Time after variat. SCF: 151.8 + Time prior to 1st pass: 151.8 - Total DFT energy = -114.483246329112 - One electron energy = -216.061465065323 - Coulomb energy = 85.612794772192 - Exchange-Corr. energy = -14.677287966277 - Nuclear repulsion energy = 30.642711930296 + Total DFT energy = -114.483246336262 + One electron energy = -216.061457429518 + Coulomb energy = 85.612790908561 + Exchange-Corr. energy = -14.677287733637 + Nuclear repulsion energy = 30.642707918333 - Numeric. integr. density = 15.999999985195 + Numeric. integr. density = 15.999999969627 - Total iterative time = 0.3s + Total iterative time = 6.1s @@ -3504,19 +3552,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.386352 0.000000 -0.003343 0.003051 -0.000000 + 1 O 0.492334 2.386352 0.000000 -0.003343 0.003051 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944735208132 - + HIGH + MODEL -114.483246329112 - - LOW + MODEL -112.352719271430 + + + LOW + REAL -150.944735194774 + + HIGH + MODEL -114.483246336262 + - LOW + MODEL -112.352719271239 ------------ - = ONIOM2 -153.075262265815 + = ONIOM2 -153.075262259796 @@ -3524,46 +3572,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.386352 0.000000 -0.000303 -0.000536 -0.000000 + 1 O 0.492334 2.386352 0.000000 -0.000303 -0.000536 -0.000000 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(+) wall time: 8.6 date: Wed Sep 13 19:44:03 2017 + + atom: 1 xyz: 3(+) wall time: 159.2 date: Fri Sep 27 15:24:44 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3576,49 +3624,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 8.6s - Starting SCF solution at 8.6s + Forming initial guess at 159.8s + + + Starting SCF solution at 159.9s Final RHF results ------------------ - Total SCF energy = -150.944694448335 - One-electron energy = -342.080917236167 - Two-electron energy = 122.631081916301 - Nuclear repulsion energy = 68.505140871531 + Total SCF energy = -150.944694434720 + One-electron energy = -342.080900224216 + Two-electron energy = 122.631073924446 + Nuclear repulsion energy = 68.505131865050 - Time for solution = 0.0s + Time for solution = 1.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.001000 0.025951 0.041095 0.000042 + 1 O 0.492334 2.387352 0.001000 0.025952 0.041096 0.000042 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3631,62 +3679,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 8.7s - Starting SCF solution at 8.7s + Forming initial guess at 162.1s + + + Starting SCF solution at 162.2s Final RHF results ------------------ - Total SCF energy = -112.352674924714 - One-electron energy = -214.966320863242 - Two-electron energy = 71.979001013541 - Nuclear repulsion energy = 30.634644924988 + Total SCF energy = -112.352674924291 + One-electron energy = -214.966313704391 + Two-electron energy = 71.978997862035 + Nuclear repulsion energy = 30.634640918064 - Time for solution = 0.0s + Time for solution = 0.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.001000 0.022921 0.044684 0.000040 + 1 O 0.492334 2.387352 0.001000 0.022922 0.044684 0.000040 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 8.8 - Time prior to 1st pass: 8.8 + Time after variat. SCF: 163.2 + Time prior to 1st pass: 163.2 - Total DFT energy = -114.483242993781 - One electron energy = -216.046171695276 - Coulomb energy = 85.605210209408 - Exchange-Corr. energy = -14.676926432900 - Nuclear repulsion energy = 30.634644924988 + Total DFT energy = -114.483243005103 + One electron energy = -216.046202507295 + Coulomb energy = 85.605248857418 + Exchange-Corr. energy = -14.676930273290 + Nuclear repulsion energy = 30.634640918064 - Numeric. integr. density = 15.999999976685 + Numeric. integr. density = 15.999999970011 - Total iterative time = 0.3s + Total iterative time = 4.8s @@ -3695,19 +3743,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.001000 -0.003026 0.003593 0.000018 + 1 O 0.492334 2.387352 0.001000 -0.003026 0.003593 0.000018 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944694448335 - + HIGH + MODEL -114.483242993781 - - LOW + MODEL -112.352674924714 + + + LOW + REAL -150.944694434720 + + HIGH + MODEL -114.483243005103 + - LOW + MODEL -112.352674924291 ------------ - = ONIOM2 -153.075262517402 + = ONIOM2 -153.075262515531 @@ -3715,46 +3763,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.001000 0.000004 0.000005 0.000019 + 1 O 0.492334 2.387352 0.001000 0.000004 0.000006 0.000019 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(-) wall time: 9.3 date: Wed Sep 13 19:44:03 2017 + + atom: 1 xyz: 3(-) wall time: 169.2 date: Fri Sep 27 15:24:54 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3767,49 +3815,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 9.3s - Starting SCF solution at 9.3s + Forming initial guess at 169.4s + + + Starting SCF solution at 169.5s Final RHF results ------------------ - Total SCF energy = -150.944694448334 - One-electron energy = -342.080917236167 - Two-electron energy = 122.631081916302 - Nuclear repulsion energy = 68.505140871531 + Total SCF energy = -150.944694434720 + One-electron energy = -342.080900224216 + Two-electron energy = 122.631073924446 + Nuclear repulsion energy = 68.505131865050 - Time for solution = 0.0s + Time for solution = 0.6s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 -0.001000 0.025951 0.041095 -0.000042 + 1 O 0.492334 2.387352 -0.001000 0.025952 0.041096 -0.000042 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3822,62 +3870,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 9.4s - Starting SCF solution at 9.4s + Forming initial guess at 171.4s + + + Starting SCF solution at 171.5s Final RHF results ------------------ - Total SCF energy = -112.352674924714 - One-electron energy = -214.966320863242 - Two-electron energy = 71.979001013541 - Nuclear repulsion energy = 30.634644924988 + Total SCF energy = -112.352674924291 + One-electron energy = -214.966313704391 + Two-electron energy = 71.978997862035 + Nuclear repulsion energy = 30.634640918064 - Time for solution = 0.0s + Time for solution = 1.2s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 -0.001000 0.022921 0.044684 -0.000040 + 1 O 0.492334 2.387352 -0.001000 0.022922 0.044684 -0.000040 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 9.4 - Time prior to 1st pass: 9.4 + Time after variat. SCF: 175.3 + Time prior to 1st pass: 175.4 - Total DFT energy = -114.483242993721 - One electron energy = -216.046166337233 - Coulomb energy = 85.605202894767 - Exchange-Corr. energy = -14.676924476243 - Nuclear repulsion energy = 30.634644924988 + Total DFT energy = -114.483243005101 + One electron energy = -216.046195376952 + Coulomb energy = 85.605240816337 + Exchange-Corr. energy = -14.676929362551 + Nuclear repulsion energy = 30.634640918064 - Numeric. integr. density = 15.999999976683 + Numeric. integr. density = 15.999999970011 - Total iterative time = 0.3s + Total iterative time = 1.5s @@ -3886,19 +3934,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 -0.001000 -0.003026 0.003593 -0.000018 + 1 O 0.492334 2.387352 -0.001000 -0.003026 0.003593 -0.000018 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944694448334 - + HIGH + MODEL -114.483242993721 - - LOW + MODEL -112.352674924714 + + + LOW + REAL -150.944694434720 + + HIGH + MODEL -114.483243005101 + - LOW + MODEL -112.352674924291 ------------ - = ONIOM2 -153.075262517342 + = ONIOM2 -153.075262515530 @@ -3906,46 +3954,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 -0.001000 0.000004 0.000005 -0.000020 + 1 O 0.492334 2.387352 -0.001000 0.000004 0.000005 -0.000019 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(+) wall time: 9.8 date: Wed Sep 13 19:44:04 2017 + + atom: 2 xyz: 1(+) wall time: 178.4 date: Fri Sep 27 15:25:03 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3958,49 +4006,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 9.8s - Starting SCF solution at 9.9s + Forming initial guess at 178.5s + + + Starting SCF solution at 178.6s Final RHF results ------------------ - Total SCF energy = -150.944700888796 - One-electron energy = -342.084801985030 - Two-electron energy = 122.632806440762 - Nuclear repulsion energy = 68.507294655472 + Total SCF energy = -150.944700875133 + One-electron energy = -342.084784972488 + Two-electron energy = 122.632798448380 + Nuclear repulsion energy = 68.507285648975 - Time for solution = 0.0s + Time for solution = 1.7s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025926 0.041079 0.000000 - 2 H -2.891519 0.533166 0.000000 -0.006205 0.002955 0.000000 + 1 O 0.492334 2.387352 0.000000 0.025926 0.041079 0.000000 + 2 H -2.891519 0.533166 0.000000 -0.006205 0.002955 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4013,62 +4061,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 9.9s - Starting SCF solution at 10.0s + Forming initial guess at 183.6s + + + Starting SCF solution at 183.6s Final RHF results ------------------ - Total SCF energy = -112.352683422440 - One-electron energy = -214.969656886190 - Two-electron energy = 71.980428856909 - Nuclear repulsion energy = 30.636544606841 + Total SCF energy = -112.352683421965 + One-electron energy = -214.969649726960 + Two-electron energy = 71.980425705017 + Nuclear repulsion energy = 30.636540599979 - Time for solution = 0.0s + Time for solution = 0.4s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022896 0.044666 0.000000 + 1 O 0.492334 2.387352 0.000000 0.022896 0.044666 0.000000 2 H -2.891519 0.533166 0.000000 -0.008262 0.004965 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 10.0 - Time prior to 1st pass: 10.0 + Time after variat. SCF: 185.3 + Time prior to 1st pass: 185.3 - Total DFT energy = -114.483244888157 - One electron energy = -216.049885826139 - Coulomb energy = 85.607223635869 - Exchange-Corr. energy = -14.677127304728 - Nuclear repulsion energy = 30.636544606841 + Total DFT energy = -114.483244895123 + One electron energy = -216.049878171523 + Coulomb energy = 85.607219744729 + Exchange-Corr. energy = -14.677127068308 + Nuclear repulsion energy = 30.636540599979 - Numeric. integr. density = 15.999999985538 + Numeric. integr. density = 15.999999970017 - Total iterative time = 0.3s + Total iterative time = 3.7s @@ -4077,19 +4125,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003050 0.003574 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003050 0.003574 0.000000 2 H -2.891519 0.533166 0.000000 -0.001725 0.001992 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944700888796 - + HIGH + MODEL -114.483244888157 - - LOW + MODEL -112.352683422440 + + + LOW + REAL -150.944700875133 + + HIGH + MODEL -114.483244895123 + - LOW + MODEL -112.352683421965 ------------ - = ONIOM2 -153.075262354514 + = ONIOM2 -153.075262348291 @@ -4097,46 +4145,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.000020 -0.000013 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.000020 -0.000013 0.000000 2 H -2.891519 0.533166 0.000000 0.000332 -0.000018 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(-) wall time: 10.5 date: Wed Sep 13 19:44:05 2017 + + atom: 2 xyz: 1(-) wall time: 190.7 date: Fri Sep 27 15:25:16 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4149,49 +4197,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 10.5s - Starting SCF solution at 10.5s + Forming initial guess at 191.1s + + + Starting SCF solution at 191.3s Final RHF results ------------------ - Total SCF energy = -150.944687621095 - One-electron energy = -342.077042016814 - Two-electron energy = 122.629361319587 - Nuclear repulsion energy = 68.502993076132 + Total SCF energy = -150.944687607537 + One-electron energy = -342.077025005448 + Two-electron energy = 122.629353328245 + Nuclear repulsion energy = 68.502984069665 - Time for solution = 0.0s + Time for solution = 0.9s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025977 0.041111 0.000000 - 2 H -2.893519 0.533166 0.000000 -0.007062 0.002983 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.025977 0.041112 0.000000 + 2 H -2.893519 0.533166 0.000000 -0.007062 0.002983 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4204,62 +4252,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 10.6s - Starting SCF solution at 10.6s + Forming initial guess at 193.7s + + + Starting SCF solution at 193.9s Final RHF results ------------------ - Total SCF energy = -112.352666037472 - One-electron energy = -214.962993389573 - Two-electron energy = 71.977576627456 - Nuclear repulsion energy = 30.632750724645 + Total SCF energy = -112.352666037104 + One-electron energy = -214.962986231091 + Two-electron energy = 71.977573476329 + Nuclear repulsion energy = 30.632746717658 - Time for solution = 0.0s + Time for solution = 0.5s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022947 0.044701 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.022947 0.044702 -0.000000 2 H -2.893519 0.533166 0.000000 -0.009122 0.004994 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 10.7 - Time prior to 1st pass: 10.7 + Time after variat. SCF: 197.6 + Time prior to 1st pass: 197.6 - Total DFT energy = -114.483240816495 - One electron energy = -216.042550213974 - Coulomb energy = 85.603293508897 - Exchange-Corr. energy = -14.676734836063 - Nuclear repulsion energy = 30.632750724645 + Total DFT energy = -114.483240822651 + One electron energy = -216.042550626397 + Coulomb energy = 85.603298262431 + Exchange-Corr. energy = -14.676735176344 + Nuclear repulsion energy = 30.632746717658 - Numeric. integr. density = 15.999999987032 + Numeric. integr. density = 15.999999969942 - Total iterative time = 0.3s + Total iterative time = 3.9s @@ -4268,19 +4316,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003002 0.003613 -0.000000 - 2 H -2.893519 0.533166 0.000000 -0.002347 0.002020 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003002 0.003613 0.000000 + 2 H -2.893519 0.533166 0.000000 -0.002346 0.002020 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944687621095 - + HIGH + MODEL -114.483240816495 - - LOW + MODEL -112.352666037472 + + + LOW + REAL -150.944687607537 + + HIGH + MODEL -114.483240822651 + - LOW + MODEL -112.352666037104 ------------ - = ONIOM2 -153.075262400118 + = ONIOM2 -153.075262393084 @@ -4288,46 +4336,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000028 0.000023 -0.000000 - 2 H -2.893519 0.533166 0.000000 -0.000286 0.000009 0.000000 + 1 O 0.492334 2.387352 0.000000 0.000028 0.000023 0.000000 + 2 H -2.893519 0.533166 0.000000 -0.000286 0.000009 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 2(+) wall time: 11.1 date: Wed Sep 13 19:44:05 2017 + + atom: 2 xyz: 2(+) wall time: 203.2 date: Fri Sep 27 15:25:28 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4340,49 +4388,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 11.1s - Starting SCF solution at 11.1s + Forming initial guess at 203.3s + + + Starting SCF solution at 203.4s Final RHF results ------------------ - Total SCF energy = -150.944691455376 - One-electron energy = -342.080822842303 - Two-electron energy = 122.631094627500 - Nuclear repulsion energy = 68.505036759427 + Total SCF energy = -150.944691441861 + One-electron energy = -342.080805830159 + Two-electron energy = 122.631086635385 + Nuclear repulsion energy = 68.505027752913 - Time for solution = 0.0s + Time for solution = 1.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025898 0.041095 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.025898 0.041096 0.000000 2 H -2.892519 0.534166 0.000000 -0.006648 0.003058 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4395,62 +4443,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 11.2s - Starting SCF solution at 11.2s + Forming initial guess at 206.7s + + + Starting SCF solution at 206.7s Final RHF results ------------------ - Total SCF energy = -112.352669921252 - One-electron energy = -214.966753407487 - Two-electron energy = 71.979295138867 - Nuclear repulsion energy = 30.634788347368 + Total SCF energy = -112.352669920924 + One-electron energy = -214.966746248432 + Two-electron energy = 71.979291987143 + Nuclear repulsion energy = 30.634784340364 - Time for solution = 0.0s + Time for solution = 0.7s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022867 0.044685 0.000000 + 1 O 0.492334 2.387352 0.000000 0.022867 0.044685 -0.000000 2 H -2.892519 0.534166 0.000000 -0.008707 0.005068 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 11.3 - Time prior to 1st pass: 11.3 + Time after variat. SCF: 208.6 + Time prior to 1st pass: 208.6 - Total DFT energy = -114.483240966651 - One electron energy = -216.046591816683 - Coulomb energy = 85.605491437897 - Exchange-Corr. energy = -14.676928935234 - Nuclear repulsion energy = 30.634788347368 + Total DFT energy = -114.483240973865 + One electron energy = -216.046584140015 + Coulomb energy = 85.605487523279 + Exchange-Corr. energy = -14.676928697494 + Nuclear repulsion energy = 30.634784340364 - Numeric. integr. density = 15.999999985181 + Numeric. integr. density = 15.999999970065 - Total iterative time = 0.3s + Total iterative time = 2.2s @@ -4459,19 +4507,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003073 0.003591 -0.000000 - 2 H -2.892519 0.534166 0.000000 -0.002050 0.002075 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003073 0.003591 0.000000 + 2 H -2.892519 0.534166 0.000000 -0.002050 0.002074 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944691455376 - + HIGH + MODEL -114.483240966651 - - LOW + MODEL -112.352669921252 + + + LOW + REAL -150.944691441861 + + HIGH + MODEL -114.483240973865 + - LOW + MODEL -112.352669920924 ------------ - = ONIOM2 -153.075262500775 + = ONIOM2 -153.075262494802 @@ -4479,46 +4527,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.000042 0.000002 -0.000000 - 2 H -2.892519 0.534166 0.000000 0.000009 0.000065 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.000042 0.000002 0.000000 + 2 H -2.892519 0.534166 0.000000 0.000009 0.000065 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 2(-) wall time: 11.7 date: Wed Sep 13 19:44:06 2017 + + atom: 2 xyz: 2(-) wall time: 211.8 date: Fri Sep 27 15:25:37 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4531,49 +4579,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 11.7s - Starting SCF solution at 11.8s + Forming initial guess at 212.0s + + + Starting SCF solution at 212.0s Final RHF results ------------------ - Total SCF energy = -150.944697393650 - One-electron energy = -342.081018665781 - Two-electron energy = 122.631072486255 - Nuclear repulsion energy = 68.505248785875 + Total SCF energy = -150.944697379945 + One-electron energy = -342.081001654040 + Two-electron energy = 122.631064494670 + Nuclear repulsion energy = 68.505239779425 - Time for solution = 0.0s + Time for solution = 1.1s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.026005 0.041095 -0.000000 - 2 H -2.892519 0.532166 0.000000 -0.006620 0.002880 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.026005 0.041095 -0.000000 + 2 H -2.892519 0.532166 0.000000 -0.006620 0.002880 0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4586,62 +4634,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 11.8s - Starting SCF solution at 11.9s + Forming initial guess at 215.9s + + + Starting SCF solution at 217.4s Final RHF results ------------------ - Total SCF energy = -112.352679880660 - One-electron energy = -214.965894345524 - Two-electron energy = 71.978709664858 - Nuclear repulsion energy = 30.634504800006 + Total SCF energy = -112.352679880145 + One-electron energy = -214.965887186868 + Two-electron energy = 71.978706513561 + Nuclear repulsion energy = 30.634500793161 - Time for solution = 0.0s + Time for solution = 0.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022975 0.044682 -0.000000 - 2 H -2.892519 0.532166 0.000000 -0.008679 0.004892 0.000000 + 1 O 0.492334 2.387352 0.000000 0.022976 0.044682 -0.000000 + 2 H -2.892519 0.532166 0.000000 -0.008679 0.004892 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 11.9 - Time prior to 1st pass: 11.9 + Time after variat. SCF: 218.7 + Time prior to 1st pass: 218.8 - Total DFT energy = -114.483244979841 - One electron energy = -216.045831620511 - Coulomb energy = 85.605013790609 - Exchange-Corr. energy = -14.676931949946 - Nuclear repulsion energy = 30.634504800006 + Total DFT energy = -114.483244985933 + One electron energy = -216.045834249978 + Coulomb energy = 85.605020988474 + Exchange-Corr. energy = -14.676932517591 + Nuclear repulsion energy = 30.634500793161 - Numeric. integr. density = 15.999999987032 + Numeric. integr. density = 15.999999969934 - Total iterative time = 0.3s + Total iterative time = 2.5s @@ -4650,19 +4698,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.002979 0.003595 -0.000000 - 2 H -2.892519 0.532166 0.000000 -0.002023 0.001938 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.002979 0.003595 -0.000000 + 2 H -2.892519 0.532166 0.000000 -0.002023 0.001938 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944697393650 - + HIGH + MODEL -114.483244979841 - - LOW + MODEL -112.352679880660 + + + LOW + REAL -150.944697379945 + + HIGH + MODEL -114.483244985933 + - LOW + MODEL -112.352679880145 ------------ - = ONIOM2 -153.075262492832 + = ONIOM2 -153.075262485733 @@ -4670,46 +4718,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000050 0.000008 -0.000000 - 2 H -2.892519 0.532166 0.000000 0.000035 -0.000074 0.000000 + 1 O 0.492334 2.387352 0.000000 0.000050 0.000009 -0.000000 + 2 H -2.892519 0.532166 0.000000 0.000035 -0.000074 -0.000000 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 3(+) wall time: 12.3 date: Wed Sep 13 19:44:06 2017 + + atom: 2 xyz: 3(+) wall time: 222.6 date: Fri Sep 27 15:25:48 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4722,49 +4770,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 12.3s - Starting SCF solution at 12.4s + Forming initial guess at 223.0s + + + Starting SCF solution at 223.2s Final RHF results ------------------ - Total SCF energy = -150.944694455891 - One-electron energy = -342.080920470332 - Two-electron energy = 122.631083356177 - Nuclear repulsion energy = 68.505142658265 + Total SCF energy = -150.944694442280 + One-electron energy = -342.080903458389 + Two-electron energy = 122.631075364327 + Nuclear repulsion energy = 68.505133651783 - Time for solution = 0.0s + Time for solution = 1.9s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000021 + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 0.000021 2 H -2.892519 0.533166 0.001000 -0.006634 0.002969 0.000026 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4777,62 +4825,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 12.4s - Starting SCF solution at 12.4s + Forming initial guess at 227.7s + + + Starting SCF solution at 227.8s Final RHF results ------------------ - Total SCF energy = -112.352674932284 - One-electron energy = -214.966323699213 - Two-electron energy = 71.979002255124 - Nuclear repulsion energy = 30.634646511805 + Total SCF energy = -112.352674931863 + One-electron energy = -214.966316540358 + Two-electron energy = 71.978999103614 + Nuclear repulsion energy = 30.634642504881 - Time for solution = 0.0s + Time for solution = 1.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000021 + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000021 2 H -2.892519 0.533166 0.001000 -0.008693 0.004980 0.000025 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 12.5 - Time prior to 1st pass: 12.5 + Time after variat. SCF: 231.1 + Time prior to 1st pass: 231.1 - Total DFT energy = -114.483242996623 - One electron energy = -216.046209267976 - Coulomb energy = 85.605249615083 - Exchange-Corr. energy = -14.676929855534 - Nuclear repulsion energy = 30.634646511805 + Total DFT energy = -114.483243003810 + One electron energy = -216.046195123853 + Coulomb energy = 85.605238826740 + Exchange-Corr. energy = -14.676929211578 + Nuclear repulsion energy = 30.634642504881 - Numeric. integr. density = 15.999999985106 + Numeric. integr. density = 15.999999970011 - Total iterative time = 0.3s + Total iterative time = 2.9s @@ -4841,19 +4889,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003594 0.000019 - 2 H -2.892519 0.533166 0.001000 -0.002037 0.002006 0.000021 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 0.000019 + 2 H -2.892519 0.533166 0.001000 -0.002036 0.002006 0.000021 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944694455891 - + HIGH + MODEL -114.483242996623 - - LOW + MODEL -112.352674932284 + + + LOW + REAL -150.944694442280 + + HIGH + MODEL -114.483243003810 + - LOW + MODEL -112.352674931863 ------------ - = ONIOM2 -153.075262520229 + = ONIOM2 -153.075262514227 @@ -4861,46 +4909,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000019 - 2 H -2.892519 0.533166 0.001000 0.000022 -0.000004 0.000022 + 1 O 0.492334 2.387352 0.000000 0.000004 0.000005 0.000019 + 2 H -2.892519 0.533166 0.001000 0.000022 -0.000005 0.000022 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 3(-) wall time: 12.9 date: Wed Sep 13 19:44:07 2017 + + atom: 2 xyz: 3(-) wall time: 235.6 date: Fri Sep 27 15:26:01 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4913,49 +4961,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 12.9s - Starting SCF solution at 12.9s + Forming initial guess at 236.1s + + + Starting SCF solution at 236.4s Final RHF results ------------------ - Total SCF energy = -150.944694455890 - One-electron energy = -342.080920470332 - Two-electron energy = 122.631083356177 - Nuclear repulsion energy = 68.505142658265 + Total SCF energy = -150.944694442280 + One-electron energy = -342.080903458389 + Two-electron energy = 122.631075364327 + Nuclear repulsion energy = 68.505133651783 - Time for solution = 0.0s + Time for solution = 0.9s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 -0.000021 + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 -0.000021 2 H -2.892519 0.533166 -0.001000 -0.006634 0.002969 -0.000026 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4968,62 +5016,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 13.0s - Starting SCF solution at 13.0s + Forming initial guess at 238.9s + + + Starting SCF solution at 239.0s Final RHF results ------------------ - Total SCF energy = -112.352674932284 - One-electron energy = -214.966323699213 - Two-electron energy = 71.979002255124 - Nuclear repulsion energy = 30.634646511805 + Total SCF energy = -112.352674931863 + One-electron energy = -214.966316540358 + Two-electron energy = 71.978999103614 + Nuclear repulsion energy = 30.634642504881 - Time for solution = 0.0s + Time for solution = 0.5s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000021 + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 -0.000021 2 H -2.892519 0.533166 -0.001000 -0.008693 0.004980 -0.000025 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 13.1 - Time prior to 1st pass: 13.1 + Time after variat. SCF: 240.7 + Time prior to 1st pass: 240.8 - Total DFT energy = -114.483242992886 - One electron energy = -216.046198127402 - Coulomb energy = 85.605236938845 - Exchange-Corr. energy = -14.676928316134 - Nuclear repulsion energy = 30.634646511805 + Total DFT energy = -114.483243003801 + One electron energy = -216.046193473271 + Coulomb energy = 85.605236754319 + Exchange-Corr. energy = -14.676928789729 + Nuclear repulsion energy = 30.634642504881 - Numeric. integr. density = 15.999999977508 + Numeric. integr. density = 15.999999970011 - Total iterative time = 0.3s + Total iterative time = 2.1s @@ -5032,19 +5080,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000019 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000019 2 H -2.892519 0.533166 -0.001000 -0.002037 0.002006 -0.000021 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944694455890 - + HIGH + MODEL -114.483242992886 - - LOW + MODEL -112.352674932284 + + + LOW + REAL -150.944694442280 + + HIGH + MODEL -114.483243003801 + - LOW + MODEL -112.352674931863 ------------ - = ONIOM2 -153.075262516492 + = ONIOM2 -153.075262514217 @@ -5052,46 +5100,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 -0.000019 + 1 O 0.492334 2.387352 0.000000 0.000004 0.000005 -0.000019 2 H -2.892519 0.533166 -0.001000 0.000022 -0.000005 -0.000022 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 1(+) wall time: 13.5 date: Wed Sep 13 19:44:08 2017 + + atom: 3 xyz: 1(+) wall time: 244.3 date: Fri Sep 27 15:26:09 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5104,49 +5152,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 13.5s - Starting SCF solution at 13.5s + Forming initial guess at 244.7s + + + Starting SCF solution at 244.9s Final RHF results ------------------ - Total SCF energy = -150.944714825244 - One-electron energy = -342.090774563317 - Two-electron energy = 122.635465238972 - Nuclear repulsion energy = 68.510594499102 + Total SCF energy = -150.944714812061 + One-electron energy = -342.090757555178 + Two-electron energy = 122.635457248937 + Nuclear repulsion energy = 68.510585494179 - Time for solution = 0.0s + Time for solution = 3.6s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025581 0.040739 0.000000 + 1 O 0.492334 2.387352 0.000000 0.025581 0.040740 -0.000000 2 H -2.892519 0.533166 0.000000 -0.007031 0.003001 0.000000 - 3 C -0.795000 0.424571 0.000000 -0.019890 -0.043369 -0.000000 + 3 C -0.795000 0.424571 0.000000 -0.019890 -0.043369 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5159,62 +5207,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 13.6s - Starting SCF solution at 13.6s + Forming initial guess at 253.4s + + + Starting SCF solution at 253.4s Final RHF results ------------------ - Total SCF energy = -112.352685139315 - One-electron energy = -214.973054191299 - Two-electron energy = 71.981911363552 - Nuclear repulsion energy = 30.638457688432 + Total SCF energy = -112.352685139358 + One-electron energy = -214.973047037861 + Two-electron energy = 71.981908214546 + Nuclear repulsion energy = 30.638453683956 - Time for solution = 0.0s + Time for solution = 0.5s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022556 0.044315 0.000000 + 1 O 0.492334 2.387352 0.000000 0.022556 0.044316 0.000000 2 H -2.892519 0.533166 0.000000 -0.009093 0.005025 -0.000000 - 3 C -0.795000 0.424571 0.000000 -0.008254 -0.057641 0.000000 + 3 C -0.795000 0.424571 0.000000 -0.008255 -0.057641 0.000000 4 H on 0.005161 -1.469556 0.000000 -0.005209 0.008301 -0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 13.7 - Time prior to 1st pass: 13.7 + Time after variat. SCF: 255.2 + Time prior to 1st pass: 255.2 - Total DFT energy = -114.483232508134 - One electron energy = -216.053299224052 - Coulomb energy = 85.608632002032 - Exchange-Corr. energy = -14.677022974547 - Nuclear repulsion energy = 30.638457688432 + Total DFT energy = -114.483232515451 + One electron energy = -216.053291674520 + Coulomb energy = 85.608628225072 + Exchange-Corr. energy = -14.677022749959 + Nuclear repulsion energy = 30.638453683956 - Numeric. integr. density = 15.999999985565 + Numeric. integr. density = 15.999999970012 - Total iterative time = 0.3s + Total iterative time = 8.2s @@ -5223,19 +5271,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003294 0.003317 -0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003294 0.003317 -0.000000 2 H -2.892519 0.533166 0.000000 -0.002315 0.002049 0.000000 3 C -0.795000 0.424571 0.000000 0.012934 -0.014345 0.000000 4 H on 0.005161 -1.469556 0.000000 -0.007325 0.008979 -0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944714825244 - + HIGH + MODEL -114.483232508134 - - LOW + MODEL -112.352685139315 + + + LOW + REAL -150.944714812061 + + HIGH + MODEL -114.483232515451 + - LOW + MODEL -112.352685139358 ------------ - = ONIOM2 -153.075262194063 + = ONIOM2 -153.075262188154 @@ -5243,46 +5291,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.000269 -0.000259 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.000254 0.000025 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.000269 -0.000258 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.000253 0.000025 0.000000 3 C -0.795000 0.424571 0.000000 0.000683 0.000124 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 1(-) wall time: 14.2 date: Wed Sep 13 19:44:08 2017 + + atom: 3 xyz: 1(-) wall time: 264.8 date: Fri Sep 27 15:26:30 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5295,49 +5343,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 14.2s - Starting SCF solution at 14.2s + Forming initial guess at 265.1s + + + Starting SCF solution at 265.2s Final RHF results ------------------ - Total SCF energy = -150.944673178998 - One-electron energy = -342.071064867967 - Two-electron energy = 122.626699957880 - Nuclear repulsion energy = 68.499691731089 + Total SCF energy = -150.944673164975 + One-electron energy = -342.071047852229 + Two-electron energy = 122.626691964199 + Nuclear repulsion energy = 68.499682723055 - Time for solution = 0.0s + Time for solution = 1.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.026321 0.041450 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.006235 0.002937 -0.000000 - 3 C -0.797000 0.424571 0.000000 -0.021758 -0.043830 0.000000 + 1 O 0.492334 2.387352 0.000000 0.026322 0.041451 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006235 0.002937 0.000000 + 3 C -0.797000 0.424571 0.000000 -0.021758 -0.043830 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5350,62 +5398,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 14.3s - Starting SCF solution at 14.3s + Forming initial guess at 267.8s + + + Starting SCF solution at 267.8s Final RHF results ------------------ - Total SCF energy = -112.352663901256 - One-electron energy = -214.959593373437 - Two-electron energy = 71.976092591218 - Nuclear repulsion energy = 30.630836880963 + Total SCF energy = -112.352663900386 + One-electron energy = -214.959586209173 + Two-electron energy = 71.976089437190 + Nuclear repulsion energy = 30.630832871597 - Time for solution = 0.0s + Time for solution = 0.4s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.023286 0.045051 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008291 0.004934 -0.000000 - 3 C -0.797000 0.424571 0.000000 -0.010021 -0.058072 0.000000 - 4 H on 0.004579 -1.469556 0.000000 -0.004974 0.008086 0.000000 - + 1 O 0.492334 2.387352 0.000000 0.023287 0.045051 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008291 0.004934 0.000000 + 3 C -0.797000 0.424571 0.000000 -0.010022 -0.058071 -0.000000 + 4 H on 0.004579 -1.469556 0.000000 -0.004974 0.008086 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 14.4 - Time prior to 1st pass: 14.4 + Time after variat. SCF: 268.8 + Time prior to 1st pass: 268.8 - Total DFT energy = -114.483252897895 - One electron energy = -216.039095865221 - Coulomb energy = 85.601840815738 - Exchange-Corr. energy = -14.676834729375 - Nuclear repulsion energy = 30.630836880963 + Total DFT energy = -114.483252904698 + One electron energy = -216.039088236142 + Coulomb energy = 85.601836957280 + Exchange-Corr. energy = -14.676834497432 + Nuclear repulsion energy = 30.630832871597 - Numeric. integr. density = 15.999999985136 + Numeric. integr. density = 15.999999970032 - Total iterative time = 0.3s + Total iterative time = 3.4s @@ -5414,19 +5462,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.002758 0.003869 -0.000000 + 1 O 0.492334 2.387352 0.000000 -0.002758 0.003869 -0.000000 2 H -2.892519 0.533166 0.000000 -0.001757 0.001963 0.000000 3 C -0.797000 0.424571 0.000000 0.011668 -0.014653 0.000000 4 H on 0.004579 -1.469556 0.000000 -0.007153 0.008821 -0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944673178998 - + HIGH + MODEL -114.483252897895 - - LOW + MODEL -112.352663901256 + + + LOW + REAL -150.944673164975 + + HIGH + MODEL -114.483252904698 + - LOW + MODEL -112.352663900386 ------------ - = ONIOM2 -153.075262175637 + = ONIOM2 -153.075262169287 @@ -5434,46 +5482,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000277 0.000268 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.000277 0.000269 -0.000000 2 H -2.892519 0.533166 0.000000 0.000299 -0.000034 0.000000 - 3 C -0.797000 0.424571 0.000000 -0.000702 -0.000198 0.000000 + 3 C -0.797000 0.424571 0.000000 -0.000702 -0.000198 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 2(+) wall time: 14.8 date: Wed Sep 13 19:44:09 2017 + + atom: 3 xyz: 2(+) wall time: 273.5 date: Fri Sep 27 15:26:39 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5486,49 +5534,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 14.8s - Starting SCF solution at 14.8s + Forming initial guess at 273.7s + + + Starting SCF solution at 273.8s Final RHF results ------------------ - Total SCF energy = -150.944737548327 - One-electron energy = -342.084582560953 - Two-electron energy = 122.632165811826 - Nuclear repulsion energy = 68.507679200799 + Total SCF energy = -150.944737534567 + One-electron energy = -342.084565545765 + Two-electron energy = 122.632157819135 + Nuclear repulsion energy = 68.507670192062 - Time for solution = 0.0s + Time for solution = 0.7s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025599 0.040435 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.025599 0.040435 0.000000 2 H -2.892519 0.533166 0.000000 -0.006599 0.002880 0.000000 3 C -0.796000 0.425571 0.000000 -0.020592 -0.042558 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5541,62 +5589,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 14.9s - Starting SCF solution at 14.9s + Forming initial guess at 276.3s + + + Starting SCF solution at 276.4s Final RHF results ------------------ - Total SCF energy = -112.352729934759 - One-electron energy = -214.977980125958 - Two-electron energy = 71.984011493847 - Nuclear repulsion energy = 30.641238697352 + Total SCF energy = -112.352729934281 + One-electron energy = -214.977972959437 + Two-electron energy = 71.984008339104 + Nuclear repulsion energy = 30.641234686052 - Time for solution = 0.0s + Time for solution = 0.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022564 0.043997 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008655 0.004887 -0.000000 - 3 C -0.796000 0.425571 0.000000 -0.008920 -0.056815 0.000000 - 4 H on 0.004870 -1.469265 0.000000 -0.004990 0.007932 0.000000 - + 1 O 0.492334 2.387352 0.000000 0.022565 0.043997 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008655 0.004886 0.000000 + 3 C -0.796000 0.425571 0.000000 -0.008920 -0.056815 -0.000000 + 4 H on 0.004870 -1.469265 0.000000 -0.004990 0.007932 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 15.0 - Time prior to 1st pass: 15.0 + Time after variat. SCF: 277.8 + Time prior to 1st pass: 277.8 - Total DFT energy = -114.483254562261 - One electron energy = -216.058590861206 - Coulomb energy = 85.611261216015 - Exchange-Corr. energy = -14.677163614421 - Nuclear repulsion energy = 30.641238697352 + Total DFT energy = -114.483254569271 + One electron energy = -216.058516193493 + Coulomb energy = 85.611182783515 + Exchange-Corr. energy = -14.677155845345 + Nuclear repulsion energy = 30.641234686052 - Numeric. integr. density = 15.999999985574 + Numeric. integr. density = 15.999999970001 - Total iterative time = 0.3s + Total iterative time = 2.9s @@ -5605,19 +5653,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003295 0.003080 -0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003295 0.003080 -0.000000 2 H -2.892519 0.533166 0.000000 -0.002002 0.001939 0.000000 3 C -0.796000 0.425571 0.000000 0.012456 -0.013738 0.000000 - 4 H on 0.004870 -1.469265 0.000000 -0.007159 0.008719 0.000000 - + 4 H on 0.004870 -1.469265 0.000000 -0.007159 0.008719 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944737548327 - + HIGH + MODEL -114.483254562261 - - LOW + MODEL -112.352729934759 + + + LOW + REAL -150.944737534567 + + HIGH + MODEL -114.483254569271 + - LOW + MODEL -112.352729934281 ------------ - = ONIOM2 -153.075262175828 + = ONIOM2 -153.075262169557 @@ -5625,46 +5673,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.000261 -0.000482 -0.000000 + 1 O 0.492334 2.387352 0.000000 -0.000261 -0.000481 -0.000000 2 H -2.892519 0.533166 0.000000 0.000054 -0.000067 0.000000 - 3 C -0.796000 0.425571 0.000000 0.000153 0.000748 0.000000 + 3 C -0.796000 0.425571 0.000000 0.000153 0.000748 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 2(-) wall time: 15.5 date: Wed Sep 13 19:44:10 2017 + + atom: 3 xyz: 2(-) wall time: 283.0 date: Fri Sep 27 15:26:48 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5677,49 +5725,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 15.5s - Starting SCF solution at 15.5s + Forming initial guess at 283.5s + + + Starting SCF solution at 283.7s Final RHF results ------------------ - Total SCF energy = -150.944650347837 - One-electron energy = -342.077268726460 - Two-electron energy = 122.630005405342 - Nuclear repulsion energy = 68.502612973281 + Total SCF energy = -150.944650334424 + One-electron energy = -342.077251717056 + Two-electron energy = 122.629997413587 + Nuclear repulsion energy = 68.502603969045 - Time for solution = 0.0s + Time for solution = 1.8s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.026303 0.041754 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.026303 0.041754 0.000000 2 H -2.892519 0.533166 0.000000 -0.006669 0.003058 0.000000 - 3 C -0.796000 0.423571 0.000000 -0.021053 -0.044642 0.000000 + 3 C -0.796000 0.423571 0.000000 -0.021053 -0.044642 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5732,60 +5780,1970 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 15.6s - Starting SCF solution at 15.6s + Forming initial guess at 288.2s + + + Starting SCF solution at 288.5s Final RHF results ------------------ - Total SCF energy = -112.352618990225 - One-electron energy = -214.954673055293 - Two-electron energy = 71.973994945883 - Nuclear repulsion energy = 30.628059119186 + Total SCF energy = -112.352618989867 + One-electron energy = -214.954665904115 + Two-electron energy = 71.973991797619 + Nuclear repulsion energy = 30.628055116629 - Time for solution = 0.0s + Time for solution = 0.6s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.023277 0.045369 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.023277 0.045369 0.000000 2 H -2.892519 0.533166 0.000000 -0.008731 0.005073 -0.000000 - 3 C -0.796000 0.423571 0.000000 -0.009353 -0.058897 0.000000 - 4 H on 0.004870 -1.469847 0.000000 -0.005193 0.008456 -0.000000 - + 3 C -0.796000 0.423571 0.000000 -0.009354 -0.058897 -0.000000 + 4 H on 0.004870 -1.469847 0.000000 -0.005193 0.008456 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 15.6 - Time prior to 1st pass: 15.6 + Time after variat. SCF: 290.1 + Time prior to 1st pass: 290.1 - Total DFT energy = -114.483230743695 - One electron energy = -216.033904185577 - Coulomb energy = 85.599319090406 - Exchange-Corr. energy = -14.676704767709 - Nuclear repulsion energy = 30.628059119186 + Total DFT energy = -114.483230750737 + One electron energy = -216.033896572324 + Coulomb energy = 85.599315241218 + Exchange-Corr. energy = -14.676704536260 + Nuclear repulsion energy = 30.628055116629 - Numeric. integr. density = 15.999999985532 + Numeric. integr. density = 15.999999970034 + + Total iterative time = 3.9s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.002758 0.004105 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002071 0.002073 0.000000 + 3 C -0.796000 0.423571 0.000000 0.012148 -0.015260 0.000000 + 4 H on 0.004870 -1.469847 0.000000 -0.007320 0.009082 -0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944650334424 + + HIGH + MODEL -114.483230750737 + - LOW + MODEL -112.352618989867 + ------------ + = ONIOM2 -153.075262095294 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000268 0.000491 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.000009 0.000058 0.000000 + 3 C -0.796000 0.423571 0.000000 -0.000170 -0.000822 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(+) wall time: 298.3 date: Fri Sep 27 15:27:03 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 298.5s + + + Starting SCF solution at 298.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694333752 + One-electron energy = -342.080898689612 + Two-electron energy = 122.631073267758 + Nuclear repulsion energy = 68.505131088101 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 -0.000083 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000068 + 3 C -0.796000 0.424571 0.001000 -0.020823 -0.043600 0.000244 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 301.2s + + + Starting SCF solution at 301.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674857365 + One-electron energy = -214.966313004311 + Two-electron energy = 71.978997595602 + Nuclear repulsion energy = 30.634640551345 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 -0.000076 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000061 + 3 C -0.796000 0.424571 0.001000 -0.009138 -0.057857 0.000190 + 4 H on 0.004870 -1.469556 0.000291 -0.005091 0.008193 -0.000053 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 302.5 + Time prior to 1st pass: 302.5 + + + Total DFT energy = -114.483242944543 + One electron energy = -216.046196723561 + Coulomb energy = 85.605242908198 + Exchange-Corr. energy = -14.676929680526 + Nuclear repulsion energy = 30.634640551345 + + Numeric. integr. density = 15.999999970037 + + Total iterative time = 5.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000050 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000054 + 3 C -0.796000 0.424571 0.001000 0.012301 -0.014499 0.000153 + 4 H on 0.004870 -1.469556 0.000291 -0.007239 0.008900 -0.000049 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694333752 + + HIGH + MODEL -114.483242944543 + - LOW + MODEL -112.352674857365 + ------------ + = ONIOM2 -153.075262420930 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000004 0.000005 -0.000058 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 -0.000061 + 3 C -0.796000 0.424571 0.001000 -0.000009 -0.000037 0.000208 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(-) wall time: 309.0 date: Fri Sep 27 15:27:14 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 309.2s + + + Starting SCF solution at 309.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694333752 + One-electron energy = -342.080898689611 + Two-electron energy = 122.631073267758 + Nuclear repulsion energy = 68.505131088101 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 0.000083 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000068 + 3 C -0.796000 0.424571 -0.001000 -0.020823 -0.043600 -0.000244 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 311.9s + + + Starting SCF solution at 311.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674857365 + One-electron energy = -214.966313004311 + Two-electron energy = 71.978997595602 + Nuclear repulsion energy = 30.634640551345 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000076 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000061 + 3 C -0.796000 0.424571 -0.001000 -0.009138 -0.057857 -0.000190 + 4 H on 0.004870 -1.469556 -0.000291 -0.005091 0.008193 0.000053 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 314.3 + Time prior to 1st pass: 314.3 + + + Total DFT energy = -114.483242944539 + One electron energy = -216.046196921849 + Coulomb energy = 85.605243044082 + Exchange-Corr. energy = -14.676929618117 + Nuclear repulsion energy = 30.634640551345 + + Numeric. integr. density = 15.999999970038 + + Total iterative time = 1.7s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 0.000050 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000054 + 3 C -0.796000 0.424571 -0.001000 0.012302 -0.014499 -0.000153 + 4 H on 0.004870 -1.469556 -0.000291 -0.007239 0.008900 0.000049 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694333752 + + HIGH + MODEL -114.483242944539 + - LOW + MODEL -112.352674857365 + ------------ + = ONIOM2 -153.075262420926 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000004 0.000005 0.000058 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000061 + 3 C -0.796000 0.424571 -0.001000 -0.000009 -0.000037 -0.000208 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(+) wall time: 317.6 date: Fri Sep 27 15:27:23 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 317.9s + + + Starting SCF solution at 318.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694418369 + One-electron energy = -342.081664881783 + Two-electron energy = 122.631366178815 + Nuclear repulsion energy = 68.505604284599 + + Time for solution = 2.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025951 0.041098 -0.000002 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002968 -0.000001 + 3 C -0.796000 0.424571 0.000000 -0.020815 -0.043592 0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000010 -0.000004 -0.000003 + 5 H -0.294286 -3.276076 -1.662998 0.000090 0.000050 0.000120 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 324.3s + + + Starting SCF solution at 324.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 328.3 + Time prior to 1st pass: 328.3 + + + Total DFT energy = -114.483243013945 + One electron energy = -216.046147126719 + Coulomb energy = 85.605183377618 + Exchange-Corr. energy = -14.676922174998 + Nuclear repulsion energy = 30.634642910154 + + Numeric. integr. density = 15.999999970017 + + Total iterative time = 2.4s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694418369 + + HIGH + MODEL -114.483243013945 + - LOW + MODEL -112.352674944492 + ------------ + = ONIOM2 -153.075262487822 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000003 0.000007 -0.000002 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000006 -0.000002 + 3 C -0.796000 0.424571 0.000000 -0.000001 -0.000029 0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000010 -0.000004 -0.000003 + 5 H -0.294286 -3.276076 -1.662998 0.000090 0.000050 0.000120 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(-) wall time: 331.9 date: Fri Sep 27 15:27:37 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 332.4s + + + Starting SCF solution at 332.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694386721 + One-electron energy = -342.080142502211 + Two-electron energy = 122.630784836486 + Nuclear repulsion energy = 68.504663279004 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025952 0.041094 0.000002 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002970 0.000001 + 3 C -0.796000 0.424571 0.000000 -0.020832 -0.043609 -0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000021 -0.000021 -0.000031 + 5 H -0.296286 -3.276076 -1.662998 -0.000122 -0.000075 -0.000086 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 335.4s + + + Starting SCF solution at 335.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 337.0 + Time prior to 1st pass: 337.0 + + + Total DFT energy = -114.483243014126 + One electron energy = -216.046201206313 + Coulomb energy = 85.605245026251 + Exchange-Corr. energy = -14.676929744218 + Nuclear repulsion energy = 30.634642910154 + + Numeric. integr. density = 15.999999970017 + + Total iterative time = 1.7s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694386721 + + HIGH + MODEL -114.483243014126 + - LOW + MODEL -112.352674944492 + ------------ + = ONIOM2 -153.075262456356 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000005 0.000003 0.000002 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000003 0.000001 + 3 C -0.796000 0.424571 0.000000 -0.000017 -0.000046 -0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000021 -0.000021 -0.000031 + 5 H -0.296286 -3.276076 -1.662998 -0.000122 -0.000075 -0.000086 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(+) wall time: 341.2 date: Fri Sep 27 15:27:46 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 342.1s + + + Starting SCF solution at 342.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694382659 + One-electron energy = -342.083370300786 + Two-electron energy = 122.632227655771 + Nuclear repulsion energy = 68.506448262357 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025956 0.041093 0.000003 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002971 0.000003 + 3 C -0.796000 0.424571 0.000000 -0.020841 -0.043621 -0.000032 + 4 H -0.295286 -3.276076 1.662998 -0.000007 0.000003 0.000005 + 5 H -0.295286 -3.275076 -1.662998 0.000047 0.000158 0.000183 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 344.3s + + + Starting SCF solution at 344.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 -0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 345.9 + Time prior to 1st pass: 345.9 + + + Total DFT energy = -114.483243014127 + One electron energy = -216.046201963332 + Coulomb energy = 85.605245884796 + Exchange-Corr. energy = -14.676929845744 + Nuclear repulsion energy = 30.634642910154 + + Numeric. integr. density = 15.999999970017 + + Total iterative time = 0.9s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694382659 + + HIGH + MODEL -114.483243014127 + - LOW + MODEL -112.352674944492 + ------------ + = ONIOM2 -153.075262452293 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000008 0.000003 0.000003 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000003 0.000003 + 3 C -0.796000 0.424571 0.000000 -0.000026 -0.000058 -0.000032 + 4 H -0.295286 -3.276076 1.662998 -0.000007 0.000003 0.000005 + 5 H -0.295286 -3.275076 -1.662998 0.000047 0.000158 0.000183 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(-) wall time: 347.9 date: Fri Sep 27 15:27:53 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 347.9s + + + Starting SCF solution at 348.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694357639 + One-electron energy = -342.078437979487 + Two-electron energy = 122.629923715325 + Nuclear repulsion energy = 68.503819906523 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025947 0.041098 -0.000003 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002967 -0.000003 + 3 C -0.796000 0.424571 0.000000 -0.020806 -0.043580 0.000032 + 4 H -0.295286 -3.276076 1.662998 -0.000025 -0.000028 -0.000040 + 5 H -0.295286 -3.277076 -1.662998 -0.000078 -0.000183 -0.000149 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 350.9s + + + Starting SCF solution at 351.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 -0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 352.8 + Time prior to 1st pass: 352.8 + + + Total DFT energy = -114.483243014126 + One electron energy = -216.046203469828 + Coulomb energy = 85.605247603157 + Exchange-Corr. energy = -14.676930057610 + Nuclear repulsion energy = 30.634642910154 + + Numeric. integr. density = 15.999999970017 + + Total iterative time = 1.2s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694357639 + + HIGH + MODEL -114.483243014126 + - LOW + MODEL -112.352674944492 + ------------ + = ONIOM2 -153.075262427273 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.000000 0.000008 -0.000003 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000006 -0.000003 + 3 C -0.796000 0.424571 0.000000 0.000008 -0.000017 0.000032 + 4 H -0.295286 -3.276076 1.662998 -0.000025 -0.000028 -0.000040 + 5 H -0.295286 -3.277076 -1.662998 -0.000078 -0.000183 -0.000149 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(+) wall time: 356.1 date: Fri Sep 27 15:28:01 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 356.2s + + + Starting SCF solution at 356.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694269898 + One-electron energy = -342.083536619558 + Two-electron energy = 122.632198997605 + Nuclear repulsion energy = 68.506643352055 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025952 0.041098 -0.000001 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020822 -0.043598 0.000007 + 4 H -0.295286 -3.276076 1.662998 -0.000030 -0.000035 -0.000038 + 5 H -0.295286 -3.276076 -1.661998 0.000087 0.000154 0.000354 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 359.5s + + + Starting SCF solution at 359.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 -0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 361.0 + Time prior to 1st pass: 361.0 + + + Total DFT energy = -114.483243014127 + One electron energy = -216.046203466240 + Coulomb energy = 85.605247598669 + Exchange-Corr. energy = -14.676930056710 + Nuclear repulsion energy = 30.634642910154 + + Numeric. integr. density = 15.999999970017 + + Total iterative time = 1.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694269898 + + HIGH + MODEL -114.483243014127 + - LOW + MODEL -112.352674944492 + ------------ + = ONIOM2 -153.075262339533 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000004 0.000008 -0.000001 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000008 -0.000035 0.000007 + 4 H -0.295286 -3.276076 1.662998 -0.000030 -0.000035 -0.000038 + 5 H -0.295286 -3.276076 -1.661998 0.000087 0.000154 0.000354 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(-) wall time: 364.1 date: Fri Sep 27 15:28:09 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 364.7s + + + Starting SCF solution at 364.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694304173 + One-electron energy = -342.078272328983 + Two-electron energy = 122.629952554804 + Nuclear repulsion energy = 68.503625470006 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025951 0.041093 0.000001 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020825 -0.043603 -0.000007 + 4 H -0.295286 -3.276076 1.662998 -0.000002 0.000010 0.000004 + 5 H -0.295286 -3.276076 -1.663998 -0.000118 -0.000178 -0.000320 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 369.4s + + + Starting SCF solution at 369.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 373.3 + Time prior to 1st pass: 373.3 + + + Total DFT energy = -114.483243014126 + One electron energy = -216.046203519175 + Coulomb energy = 85.605247659067 + Exchange-Corr. energy = -14.676930064172 + Nuclear repulsion energy = 30.634642910154 + + Numeric. integr. density = 15.999999970017 + + Total iterative time = 1.5s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694304173 + + HIGH + MODEL -114.483243014126 + - LOW + MODEL -112.352674944492 + ------------ + = ONIOM2 -153.075262373807 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000004 0.000003 0.000001 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000010 -0.000040 -0.000007 + 4 H -0.295286 -3.276076 1.662998 -0.000002 0.000010 0.000004 + 5 H -0.295286 -3.276076 -1.663998 -0.000118 -0.000178 -0.000320 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(+) wall time: 378.2 date: Fri Sep 27 15:28:23 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 378.5s + + + Starting SCF solution at 378.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694172233 + One-electron energy = -342.077378200590 + Two-electron energy = 122.629548152248 + Nuclear repulsion energy = 68.503135876109 + + Time for solution = 2.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025953 0.041093 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006633 0.002970 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020834 -0.043602 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000020 -0.000010 0.000023 + 6 H 2.383200 -2.152559 0.000000 0.000525 0.000030 -0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 384.6s + + + Starting SCF solution at 384.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 385.9 + Time prior to 1st pass: 385.9 + + + Total DFT energy = -114.483243014127 + One electron energy = -216.046203512683 + Coulomb energy = 85.605247651663 + Exchange-Corr. energy = -14.676930063260 + Nuclear repulsion energy = 30.634642910154 + + Numeric. integr. density = 15.999999970017 + + Total iterative time = 0.9s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944694172233 + + HIGH + MODEL -114.483243014127 + - LOW + MODEL -112.352674944492 + ------------ + = ONIOM2 -153.075262241867 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.000006 0.000002 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000023 -0.000004 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000020 -0.000039 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000020 -0.000010 0.000023 + 6 H 2.383200 -2.152559 0.000000 0.000525 0.000030 -0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(-) wall time: 388.5 date: Fri Sep 27 15:28:34 2019 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 388.7s + + + Starting SCF solution at 388.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944694255361 + One-electron energy = -342.084431820146 + Two-electron energy = 122.632603779905 + Nuclear repulsion energy = 68.507133784879 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.025950 0.041099 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006635 0.002968 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020813 -0.043598 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000012 -0.000016 0.000011 + 6 H 2.381200 -2.152559 0.000000 -0.000442 -0.000010 -0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 393.2s + + + Starting SCF solution at 393.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 + + Time for solution = 0.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 -0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 393.7 + Time prior to 1st pass: 393.7 + + + Total DFT energy = -114.483243014127 + One electron energy = -216.046203472758 + Coulomb energy = 85.605247606153 + Exchange-Corr. energy = -14.676930057675 + Nuclear repulsion energy = 30.634642910154 + + Numeric. integr. density = 15.999999970017 Total iterative time = 0.4s @@ -5796,592 +7754,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.002758 0.004105 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002071 0.002073 0.000000 - 3 C -0.796000 0.423571 0.000000 0.012148 -0.015260 0.000000 - 4 H on 0.004870 -1.469847 0.000000 -0.007320 0.009082 -0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944650347837 - + HIGH + MODEL -114.483230743695 - - LOW + MODEL -112.352618990225 - ------------ - = ONIOM2 -153.075262101308 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000268 0.000491 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.000009 0.000058 0.000000 - 3 C -0.796000 0.423571 0.000000 -0.000170 -0.000822 0.000000 - 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(+) wall time: 16.2 date: Wed Sep 13 19:44:10 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 16.2s - - - Starting SCF solution at 16.2s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694347359 - One-electron energy = -342.080915701542 - Two-electron energy = 122.631081259601 - Nuclear repulsion energy = 68.505140094582 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 -0.000083 - 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000068 - 3 C -0.796000 0.424571 0.001000 -0.020823 -0.043600 0.000244 - 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 16.3s - - - Starting SCF solution at 16.3s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674857786 - One-electron energy = -214.966320163167 - Two-electron energy = 71.979000747112 - Nuclear repulsion energy = 30.634644558268 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044684 -0.000076 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000061 - 3 C -0.796000 0.424571 0.001000 -0.009137 -0.057857 0.000190 - 4 H on 0.004870 -1.469556 0.000291 -0.005091 0.008194 -0.000053 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 16.3 - Time prior to 1st pass: 16.3 - - - Total DFT energy = -114.483242933591 - One electron energy = -216.046254554137 - Coulomb energy = 85.605302490602 - Exchange-Corr. energy = -14.676935428324 - Nuclear repulsion energy = 30.634644558268 - - Numeric. integr. density = 15.999999977304 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003594 -0.000050 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000054 - 3 C -0.796000 0.424571 0.001000 0.012302 -0.014500 0.000153 - 4 H on 0.004870 -1.469556 0.000291 -0.007239 0.008900 -0.000049 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694347359 - + HIGH + MODEL -114.483242933591 - - LOW + MODEL -112.352674857786 - ------------ - = ONIOM2 -153.075262423164 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 -0.000058 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 -0.000061 - 3 C -0.796000 0.424571 0.001000 -0.000009 -0.000038 0.000209 - 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(-) wall time: 16.8 date: Wed Sep 13 19:44:11 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 16.8s - - - Starting SCF solution at 16.8s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694347359 - One-electron energy = -342.080915701542 - Two-electron energy = 122.631081259601 - Nuclear repulsion energy = 68.505140094582 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000083 - 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000068 - 3 C -0.796000 0.424571 -0.001000 -0.020823 -0.043600 -0.000244 - 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 16.9s - - - Starting SCF solution at 16.9s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674857786 - One-electron energy = -214.966320163167 - Two-electron energy = 71.979000747112 - Nuclear repulsion energy = 30.634644558268 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044684 0.000076 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000061 - 3 C -0.796000 0.424571 -0.001000 -0.009137 -0.057857 -0.000190 - 4 H on 0.004870 -1.469556 -0.000291 -0.005091 0.008194 0.000053 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 17.0 - Time prior to 1st pass: 17.0 - - - Total DFT energy = -114.483242937476 - One electron energy = -216.046225998671 - Coulomb energy = 85.605271337972 - Exchange-Corr. energy = -14.676932835045 - Nuclear repulsion energy = 30.634644558268 - - Numeric. integr. density = 15.999999985358 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003594 0.000050 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000054 - 3 C -0.796000 0.424571 -0.001000 0.012301 -0.014500 -0.000154 - 4 H on 0.004870 -1.469556 -0.000291 -0.007239 0.008900 0.000049 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694347359 - + HIGH + MODEL -114.483242937476 - - LOW + MODEL -112.352674857786 - ------------ - = ONIOM2 -153.075262427049 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000058 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 0.000061 - 3 C -0.796000 0.424571 -0.001000 -0.000009 -0.000038 -0.000209 - 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(+) wall time: 17.4 date: Wed Sep 13 19:44:11 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 17.4s - - - Starting SCF solution at 17.4s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694432014 - One-electron energy = -342.081681894654 - Two-electron energy = 122.631374171010 - Nuclear repulsion energy = 68.505613291630 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041097 -0.000002 - 2 H -2.892519 0.533166 0.000000 -0.006634 0.002968 -0.000001 - 3 C -0.796000 0.424571 0.000000 -0.020815 -0.043592 0.000017 - 4 H -0.295286 -3.276076 1.662998 -0.000010 -0.000004 -0.000003 - 5 H -0.294286 -3.276076 -1.662998 0.000090 0.000050 0.000120 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 17.5s - - - Starting SCF solution at 17.5s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 17.6 - Time prior to 1st pass: 17.6 - - - Total DFT energy = -114.483243007140 - One electron energy = -216.046210809540 - Coulomb energy = 85.605251131521 - Exchange-Corr. energy = -14.676930246200 - Nuclear repulsion energy = 30.634646917078 - - Numeric. integr. density = 15.999999985565 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 0.000000 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 -0.000000 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944694432014 - + HIGH + MODEL -114.483243007140 - - LOW + MODEL -112.352674944913 + + + LOW + REAL -150.944694255361 + + HIGH + MODEL -114.483243014127 + - LOW + MODEL -112.352674944492 ------------ - = ONIOM2 -153.075262494240 + = ONIOM2 -153.075262324996 @@ -6389,1383 +7774,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000003 0.000007 -0.000002 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000006 -0.000001 - 3 C -0.796000 0.424571 0.000000 -0.000001 -0.000029 0.000017 - 4 H -0.295286 -3.276076 1.662998 -0.000010 -0.000004 -0.000003 - 5 H -0.294286 -3.276076 -1.662998 0.000090 0.000050 0.000120 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(-) wall time: 18.0 date: Wed Sep 13 19:44:12 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 18.0s - - - Starting SCF solution at 18.1s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694400297 - One-electron energy = -342.080159513224 - Two-electron energy = 122.630792827990 - Nuclear repulsion energy = 68.504672284937 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025952 0.041093 0.000002 - 2 H -2.892519 0.533166 0.000000 -0.006634 0.002970 0.000001 - 3 C -0.796000 0.424571 0.000000 -0.020831 -0.043609 -0.000017 - 4 H -0.295286 -3.276076 1.662998 -0.000021 -0.000021 -0.000031 - 5 H -0.296286 -3.276076 -1.662998 -0.000122 -0.000075 -0.000085 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 18.2s - - - Starting SCF solution at 18.2s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 18.2 - Time prior to 1st pass: 18.2 - - - Total DFT energy = -114.483243007141 - One electron energy = -216.046211208229 - Coulomb energy = 85.605251586372 - Exchange-Corr. energy = -14.676930302362 - Nuclear repulsion energy = 30.634646917078 - - Numeric. integr. density = 15.999999985571 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694400297 - + HIGH + MODEL -114.483243007141 - - LOW + MODEL -112.352674944913 - ------------ - = ONIOM2 -153.075262462525 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000005 0.000003 0.000002 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000003 0.000001 - 3 C -0.796000 0.424571 0.000000 -0.000017 -0.000046 -0.000017 - 4 H -0.295286 -3.276076 1.662998 -0.000021 -0.000021 -0.000031 - 5 H -0.296286 -3.276076 -1.662998 -0.000122 -0.000075 -0.000085 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(+) wall time: 18.5 date: Wed Sep 13 19:44:13 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 18.6s - - - Starting SCF solution at 18.6s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694396245 - One-electron energy = -342.083387312790 - Two-electron energy = 122.632235647653 - Nuclear repulsion energy = 68.506457268892 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025956 0.041093 0.000003 - 2 H -2.892519 0.533166 0.000000 -0.006634 0.002971 0.000003 - 3 C -0.796000 0.424571 0.000000 -0.020840 -0.043621 -0.000032 - 4 H -0.295286 -3.276076 1.662998 -0.000007 0.000003 0.000005 - 5 H -0.295286 -3.275076 -1.662998 0.000047 0.000158 0.000183 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 18.7s - - - Starting SCF solution at 18.7s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 18.7 - Time prior to 1st pass: 18.7 - - - Total DFT energy = -114.483243007140 - One electron energy = -216.046211030194 - Coulomb energy = 85.605251384738 - Exchange-Corr. energy = -14.676930278763 - Nuclear repulsion energy = 30.634646917078 - - Numeric. integr. density = 15.999999985567 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694396245 - + HIGH + MODEL -114.483243007140 - - LOW + MODEL -112.352674944913 - ------------ - = ONIOM2 -153.075262458472 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000008 0.000003 0.000003 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000003 0.000003 - 3 C -0.796000 0.424571 0.000000 -0.000026 -0.000058 -0.000032 - 4 H -0.295286 -3.276076 1.662998 -0.000007 0.000003 0.000005 - 5 H -0.295286 -3.275076 -1.662998 0.000047 0.000158 0.000183 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(-) wall time: 19.0 date: Wed Sep 13 19:44:13 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 19.1s - - - Starting SCF solution at 19.1s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694371275 - One-electron energy = -342.078454991367 - Two-electron energy = 122.629931707140 - Nuclear repulsion energy = 68.503828912952 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025947 0.041098 -0.000003 - 2 H -2.892519 0.533166 0.000000 -0.006634 0.002967 -0.000003 - 3 C -0.796000 0.424571 0.000000 -0.020806 -0.043580 0.000032 - 4 H -0.295286 -3.276076 1.662998 -0.000025 -0.000028 -0.000040 - 5 H -0.295286 -3.277076 -1.662998 -0.000078 -0.000183 -0.000149 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 19.2s - - - Starting SCF solution at 19.2s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 19.2 - Time prior to 1st pass: 19.2 - - - Total DFT energy = -114.483243007128 - One electron energy = -216.046211111809 - Coulomb energy = 85.605251480016 - Exchange-Corr. energy = -14.676930292412 - Nuclear repulsion energy = 30.634646917078 - - Numeric. integr. density = 15.999999985530 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694371275 - + HIGH + MODEL -114.483243007128 - - LOW + MODEL -112.352674944913 - ------------ - = ONIOM2 -153.075262433489 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.000000 0.000007 -0.000003 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000006 -0.000003 - 3 C -0.796000 0.424571 0.000000 0.000008 -0.000017 0.000032 - 4 H -0.295286 -3.276076 1.662998 -0.000025 -0.000028 -0.000040 - 5 H -0.295286 -3.277076 -1.662998 -0.000078 -0.000183 -0.000149 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(+) wall time: 19.5 date: Wed Sep 13 19:44:14 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 19.5s - - - Starting SCF solution at 19.6s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694283497 - One-electron energy = -342.083553631702 - Two-electron energy = 122.632206989585 - Nuclear repulsion energy = 68.506652358620 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025952 0.041098 -0.000001 - 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.020822 -0.043598 0.000007 - 4 H -0.295286 -3.276076 1.662998 -0.000030 -0.000035 -0.000038 - 5 H -0.295286 -3.276076 -1.661998 0.000087 0.000154 0.000354 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 19.7s - - - Starting SCF solution at 19.7s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 19.7 - Time prior to 1st pass: 19.7 - - - Total DFT energy = -114.483243007128 - One electron energy = -216.046211133608 - Coulomb energy = 85.605251504132 - Exchange-Corr. energy = -14.676930294730 - Nuclear repulsion energy = 30.634646917078 - - Numeric. integr. density = 15.999999985530 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694283497 - + HIGH + MODEL -114.483243007128 - - LOW + MODEL -112.352674944913 - ------------ - = ONIOM2 -153.075262345712 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000008 -0.000001 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.000008 -0.000035 0.000007 - 4 H -0.295286 -3.276076 1.662998 -0.000030 -0.000035 -0.000038 - 5 H -0.295286 -3.276076 -1.661998 0.000087 0.000154 0.000354 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(-) wall time: 20.0 date: Wed Sep 13 19:44:14 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 20.0s - - - Starting SCF solution at 20.1s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694317796 - One-electron energy = -342.078289340725 - Two-electron energy = 122.629960546524 - Nuclear repulsion energy = 68.503634476405 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041092 0.000001 - 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.020824 -0.043603 -0.000007 - 4 H -0.295286 -3.276076 1.662998 -0.000002 0.000010 0.000004 - 5 H -0.295286 -3.276076 -1.663998 -0.000118 -0.000178 -0.000320 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 20.1s - - - Starting SCF solution at 20.2s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 20.2 - Time prior to 1st pass: 20.2 - - - Total DFT energy = -114.483243007140 - One electron energy = -216.046211056841 - Coulomb energy = 85.605251416658 - Exchange-Corr. energy = -14.676930284035 - Nuclear repulsion energy = 30.634646917078 - - Numeric. integr. density = 15.999999985566 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694317796 - + HIGH + MODEL -114.483243007140 - - LOW + MODEL -112.352674944913 - ------------ - = ONIOM2 -153.075262380022 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000003 0.000002 0.000001 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.000010 -0.000040 -0.000007 - 4 H -0.295286 -3.276076 1.662998 -0.000002 0.000010 0.000004 - 5 H -0.295286 -3.276076 -1.663998 -0.000118 -0.000178 -0.000320 - 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(+) wall time: 20.5 date: Wed Sep 13 19:44:15 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 20.5s - - - Starting SCF solution at 20.6s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694185919 - One-electron energy = -342.077395212199 - Two-electron energy = 122.629556144004 - Nuclear repulsion energy = 68.503144882275 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025953 0.041092 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.006633 0.002970 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.020834 -0.043602 -0.000000 - 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 -0.000020 -0.000009 0.000023 - 6 H 2.383200 -2.152559 0.000000 0.000525 0.000030 -0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 20.7s - - - Starting SCF solution at 20.7s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 20.8 - Time prior to 1st pass: 20.8 - - - Total DFT energy = -114.483243007128 - One electron energy = -216.046211144569 - Coulomb energy = 85.605251516755 - Exchange-Corr. energy = -14.676930296392 - Nuclear repulsion energy = 30.634646917078 - - Numeric. integr. density = 15.999999985530 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694185919 - + HIGH + MODEL -114.483243007128 - - LOW + MODEL -112.352674944913 - ------------ - = ONIOM2 -153.075262248133 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000006 0.000002 -0.000000 - 2 H -2.892519 0.533166 0.000000 0.000023 -0.000004 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.000020 -0.000039 0.000000 - 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 -0.000020 -0.000009 0.000023 - 6 H 2.383200 -2.152559 0.000000 0.000525 0.000030 -0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(-) wall time: 21.1 date: Wed Sep 13 19:44:15 2017 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 21.1s - - - Starting SCF solution at 21.1s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944694268898 - One-electron energy = -342.084448832416 - Two-electron energy = 122.632611771840 - Nuclear repulsion energy = 68.507142791678 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025950 0.041098 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.006635 0.002968 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.020813 -0.043598 -0.000000 - 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 -0.000012 -0.000015 0.000011 - 6 H 2.381200 -2.152559 0.000000 -0.000442 -0.000010 0.000000 - 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./oniom2.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 21.2s - - - Starting SCF solution at 21.2s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 21.3 - Time prior to 1st pass: 21.3 - - - Total DFT energy = -114.483243006990 - One electron energy = -216.046211146870 - Coulomb energy = 85.605251519401 - Exchange-Corr. energy = -14.676930296599 - Nuclear repulsion energy = 30.634646917078 - - Numeric. integr. density = 15.999999985133 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944694268898 - + HIGH + MODEL -114.483243006990 - - LOW + MODEL -112.352674944913 - ------------ - = ONIOM2 -153.075262330975 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000002 0.000008 -0.000000 - 2 H -2.892519 0.533166 0.000000 0.000021 -0.000005 0.000000 + 1 O 0.492334 2.387352 0.000000 0.000002 0.000008 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 -0.000000 3 C -0.796000 0.424571 0.000000 0.000001 -0.000035 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 -0.000012 -0.000015 0.000011 - 6 H 2.381200 -2.152559 0.000000 -0.000442 -0.000010 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000012 -0.000016 0.000011 + 6 H 2.381200 -2.152559 0.000000 -0.000442 -0.000010 -0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(+) wall time: 21.6 date: Wed Sep 13 19:44:16 2017 + + atom: 6 xyz: 2(+) wall time: 395.0 date: Fri Sep 27 15:28:40 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -7778,49 +7826,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 21.6s - Starting SCF solution at 21.6s + Forming initial guess at 395.1s + + + Starting SCF solution at 395.2s Final RHF results ------------------ - Total SCF energy = -150.944694424255 - One-electron energy = -342.081808259782 - Two-electron energy = 122.631552618442 - Nuclear repulsion energy = 68.505561217085 + Total SCF energy = -150.944694410623 + One-electron energy = -342.081791246901 + Two-electron energy = 122.631544626251 + Nuclear repulsion energy = 68.505552210027 - Time for solution = 0.0s + Time for solution = 1.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025948 0.041101 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.006633 0.002962 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.020776 -0.043595 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.025948 0.041102 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006633 0.002962 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020776 -0.043595 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 -0.000038 -0.000012 0.000021 6 H 2.382200 -2.151559 0.000000 0.000062 0.000080 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -7833,62 +7881,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 21.7s - Starting SCF solution at 21.7s + Forming initial guess at 396.8s + + + Starting SCF solution at 396.9s Final RHF results ------------------ - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 - Time for solution = 0.0s + Time for solution = 0.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 - + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 21.8 - Time prior to 1st pass: 21.8 + Time after variat. SCF: 397.8 + Time prior to 1st pass: 397.9 - Total DFT energy = -114.483243007128 - One electron energy = -216.046211156815 - Coulomb energy = 85.605251530710 - Exchange-Corr. energy = -14.676930298101 - Nuclear repulsion energy = 30.634646917078 + Total DFT energy = -114.483243014127 + One electron energy = -216.046203521170 + Coulomb energy = 85.605247661318 + Exchange-Corr. energy = -14.676930064429 + Nuclear repulsion energy = 30.634642910154 - Numeric. integr. density = 15.999999985532 + Numeric. integr. density = 15.999999970016 - Total iterative time = 0.2s + Total iterative time = 0.9s @@ -7897,19 +7945,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 - + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694424255 - + HIGH + MODEL -114.483243007128 - - LOW + MODEL -112.352674944913 + + + LOW + REAL -150.944694410623 + + HIGH + MODEL -114.483243014127 + - LOW + MODEL -112.352674944492 ------------ - = ONIOM2 -153.075262486470 + = ONIOM2 -153.075262480257 @@ -7917,46 +7965,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000000 0.000011 -0.000000 - 2 H -2.892519 0.533166 0.000000 0.000024 -0.000012 0.000000 + 1 O 0.492334 2.387352 0.000000 0.000001 0.000012 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000024 -0.000012 -0.000000 3 C -0.796000 0.424571 0.000000 0.000038 -0.000032 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 -0.000038 -0.000012 0.000021 6 H 2.382200 -2.151559 0.000000 0.000062 0.000080 0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(-) wall time: 22.1 date: Wed Sep 13 19:44:16 2017 + + atom: 6 xyz: 2(-) wall time: 399.6 date: Fri Sep 27 15:28:45 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -7969,49 +8017,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 22.1s - Starting SCF solution at 22.1s + Forming initial guess at 399.6s + + + Starting SCF solution at 399.7s Final RHF results ------------------ - Total SCF energy = -150.944694443367 - One-electron energy = -342.080033242623 - Two-electron energy = 122.630614425529 - Nuclear repulsion energy = 68.504724373727 + Total SCF energy = -150.944694429778 + One-electron energy = -342.080016231619 + Two-electron energy = 122.630606434020 + Nuclear repulsion energy = 68.504715367822 - Time for solution = 0.0s + Time for solution = 0.9s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025955 0.041089 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.006636 0.002976 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.020870 -0.043605 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.025955 0.041089 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006635 0.002976 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020871 -0.043605 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000006 -0.000013 0.000013 6 H 2.382200 -2.153559 0.000000 0.000022 -0.000061 -0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8024,62 +8072,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 22.2s - Starting SCF solution at 22.2s + Forming initial guess at 402.1s + + + Starting SCF solution at 402.1s Final RHF results ------------------ - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 - Time for solution = 0.0s + Time for solution = 0.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 -0.000000 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 - + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 22.3 - Time prior to 1st pass: 22.3 + Time after variat. SCF: 403.4 + Time prior to 1st pass: 403.4 - Total DFT energy = -114.483243007128 - One electron energy = -216.046211218932 - Coulomb energy = 85.605251601502 - Exchange-Corr. energy = -14.676930306776 - Nuclear repulsion energy = 30.634646917078 + Total DFT energy = -114.483243014127 + One electron energy = -216.046203520930 + Coulomb energy = 85.605247661046 + Exchange-Corr. energy = -14.676930064396 + Nuclear repulsion energy = 30.634642910154 - Numeric. integr. density = 15.999999985532 + Numeric. integr. density = 15.999999970017 - Total iterative time = 0.2s + Total iterative time = 1.5s @@ -8088,19 +8136,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 - + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694443367 - + HIGH + MODEL -114.483243007128 - - LOW + MODEL -112.352674944913 + + + LOW + REAL -150.944694429778 + + HIGH + MODEL -114.483243014127 + - LOW + MODEL -112.352674944492 ------------ - = ONIOM2 -153.075262505582 + = ONIOM2 -153.075262499412 @@ -8108,46 +8156,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000007 -0.000001 -0.000000 - 2 H -2.892519 0.533166 0.000000 0.000021 0.000003 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.000056 -0.000042 0.000000 + 1 O 0.492334 2.387352 0.000000 0.000008 -0.000001 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000021 0.000003 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000057 -0.000042 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000006 -0.000013 0.000013 6 H 2.382200 -2.153559 0.000000 0.000022 -0.000061 -0.000000 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(+) wall time: 22.6 date: Wed Sep 13 19:44:17 2017 + + atom: 6 xyz: 3(+) wall time: 406.4 date: Fri Sep 27 15:28:51 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8160,49 +8208,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 22.6s - Starting SCF solution at 22.6s + Forming initial guess at 406.8s + + + Starting SCF solution at 407.0s Final RHF results ------------------ - Total SCF energy = -150.944694435047 - One-electron energy = -342.080920542509 - Two-electron energy = 122.631083443127 - Nuclear repulsion energy = 68.505142664335 + Total SCF energy = -150.944694421437 + One-electron energy = -342.080903530567 + Two-electron energy = 122.631075451277 + Nuclear repulsion energy = 68.505133657853 - Time for solution = 0.0s + Time for solution = 1.8s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 -0.000001 + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 -0.000001 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000002 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 -0.000054 -0.000011 0.000023 6 H 2.382200 -2.152559 0.001000 0.000042 0.000010 0.000068 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8215,62 +8263,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 22.7s - Starting SCF solution at 22.7s + Forming initial guess at 412.0s + + + Starting SCF solution at 412.0s Final RHF results ------------------ - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 - Time for solution = 0.0s + Time for solution = 0.4s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 22.7 - Time prior to 1st pass: 22.7 + Time after variat. SCF: 413.7 + Time prior to 1st pass: 413.7 - Total DFT energy = -114.483243007128 - One electron energy = -216.046211145285 - Coulomb energy = 85.605251517537 - Exchange-Corr. energy = -14.676930296458 - Nuclear repulsion energy = 30.634646917078 + Total DFT energy = -114.483243014127 + One electron energy = -216.046203519657 + Coulomb energy = 85.605247659596 + Exchange-Corr. energy = -14.676930064219 + Nuclear repulsion energy = 30.634642910154 - Numeric. integr. density = 15.999999985533 + Numeric. integr. density = 15.999999970017 - Total iterative time = 0.2s + Total iterative time = 2.6s @@ -8279,19 +8327,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 -0.000000 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944694435047 - + HIGH + MODEL -114.483243007128 - - LOW + MODEL -112.352674944913 + + + LOW + REAL -150.944694421437 + + HIGH + MODEL -114.483243014127 + - LOW + MODEL -112.352674944492 ------------ - = ONIOM2 -153.075262497263 + = ONIOM2 -153.075262491071 @@ -8299,46 +8347,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 -0.000001 + 1 O 0.492334 2.387352 0.000000 0.000004 0.000005 -0.000001 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000002 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000037 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 -0.000054 -0.000011 0.000023 6 H 2.382200 -2.152559 0.001000 0.000042 0.000010 0.000068 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(-) wall time: 23.1 date: Wed Sep 13 19:44:17 2017 + + atom: 6 xyz: 3(-) wall time: 417.3 date: Fri Sep 27 15:29:02 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8351,49 +8399,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 23.1s - Starting SCF solution at 23.1s + Forming initial guess at 417.4s + + + Starting SCF solution at 417.5s Final RHF results ------------------ - Total SCF energy = -150.944694435047 - One-electron energy = -342.080920542509 - Two-electron energy = 122.631083443127 - Nuclear repulsion energy = 68.505142664335 + Total SCF energy = -150.944694421437 + One-electron energy = -342.080903530567 + Two-electron energy = 122.631075451277 + Nuclear repulsion energy = 68.505133657853 - Time for solution = 0.0s + Time for solution = 2.5s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000001 + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 0.000001 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000002 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000023 -0.000014 0.000012 6 H 2.382200 -2.152559 -0.001000 0.000042 0.000010 -0.000068 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8406,62 +8454,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 23.2s - Starting SCF solution at 23.2s + Forming initial guess at 424.7s + + + Starting SCF solution at 424.8s Final RHF results ------------------ - Total SCF energy = -112.352674944913 - One-electron energy = -214.966324424094 - Two-electron energy = 71.979002562103 - Nuclear repulsion energy = 30.634646917078 + Total SCF energy = -112.352674944492 + One-electron energy = -214.966317265239 + Two-electron energy = 71.978999410593 + Nuclear repulsion energy = 30.634642910154 - Time for solution = 0.0s + Time for solution = 0.5s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000000 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 - + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008193 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 23.3 - Time prior to 1st pass: 23.3 + Time after variat. SCF: 426.9 + Time prior to 1st pass: 426.9 - Total DFT energy = -114.483243007168 - One electron energy = -216.046211144833 - Coulomb energy = 85.605251517016 - Exchange-Corr. energy = -14.676930296430 - Nuclear repulsion energy = 30.634646917078 + Total DFT energy = -114.483243014126 + One electron energy = -216.046203512093 + Coulomb energy = 85.605247650975 + Exchange-Corr. energy = -14.676930063162 + Nuclear repulsion energy = 30.634642910154 - Numeric. integr. density = 15.999999985639 + Numeric. integr. density = 15.999999970017 - Total iterative time = 0.2s + Total iterative time = 5.7s @@ -8470,19 +8518,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 -0.000000 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 -0.000000 - 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 - + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694435047 - + HIGH + MODEL -114.483243007168 - - LOW + MODEL -112.352674944913 + + + LOW + REAL -150.944694421437 + + HIGH + MODEL -114.483243014126 + - LOW + MODEL -112.352674944492 ------------ - = ONIOM2 -153.075262497301 + = ONIOM2 -153.075262491071 @@ -8490,46 +8538,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000001 + 1 O 0.492334 2.387352 0.000000 0.000004 0.000005 0.000001 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 -0.000002 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000037 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000023 -0.000014 0.000012 6 H 2.382200 -2.152559 -0.001000 0.000042 0.000010 -0.000068 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 7 xyz: 1(+) wall time: 23.6 date: Wed Sep 13 19:44:18 2017 + + atom: 7 xyz: 1(+) wall time: 434.2 date: Fri Sep 27 15:29:19 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8542,49 +8590,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 23.6s - Starting SCF solution at 23.6s + Forming initial guess at 434.3s + + + Starting SCF solution at 434.4s Final RHF results ------------------ - Total SCF energy = -150.944692548797 - One-electron energy = -342.078552534375 - Two-electron energy = 122.630003273216 - Nuclear repulsion energy = 68.503856712362 + Total SCF energy = -150.944692535260 + One-electron energy = -342.078535527058 + Two-electron energy = 122.629995283393 + Nuclear repulsion energy = 68.503847708404 - Time for solution = 0.0s + Time for solution = 1.4s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025976 0.041068 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.006640 0.003006 0.000000 + 1 O 0.492334 2.387352 0.000000 0.025976 0.041068 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006640 0.003005 -0.000000 3 C -0.796000 0.424571 0.000000 -0.020995 -0.043529 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 -0.000131 -0.000073 -0.000079 - 6 H 2.382200 -2.152559 0.000000 -0.000426 -0.000011 -0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000130 -0.000074 -0.000079 + 6 H 2.382200 -2.152559 0.000000 -0.000426 -0.000011 0.000000 7 C 0.334577 -2.246976 0.000000 0.002345 -0.000386 -0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8597,62 +8645,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 23.7s - Starting SCF solution at 23.7s + Forming initial guess at 437.9s + + + Starting SCF solution at 438.1s Final RHF results ------------------ - Total SCF energy = -112.352678519827 - One-electron energy = -214.965774019937 - Two-electron energy = 71.978840388292 - Nuclear repulsion energy = 30.634255111818 + Total SCF energy = -112.352678519305 + One-electron energy = -214.965766861525 + Two-electron energy = 71.978837236936 + Nuclear repulsion energy = 30.634251105285 - Time for solution = 0.0s + Time for solution = 1.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022938 0.044661 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008696 0.005003 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009249 -0.057755 -0.000000 - 4 H on 0.005579 -1.469556 0.000000 -0.004993 0.008091 0.000000 - + 1 O 0.492334 2.387352 0.000000 0.022938 0.044661 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008696 0.005003 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009250 -0.057755 -0.000000 + 4 H on 0.005579 -1.469556 0.000000 -0.004993 0.008091 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 23.8 - Time prior to 1st pass: 23.8 + Time after variat. SCF: 441.1 + Time prior to 1st pass: 441.1 - Total DFT energy = -114.483248112387 - One electron energy = -216.045605978443 - Coulomb energy = 85.604990949800 - Exchange-Corr. energy = -14.676888195563 - Nuclear repulsion energy = 30.634255111818 + Total DFT energy = -114.483248118687 + One electron energy = -216.045523712516 + Coulomb energy = 85.604900546602 + Exchange-Corr. energy = -14.676876058058 + Nuclear repulsion energy = 30.634251105285 - Numeric. integr. density = 15.999999985611 + Numeric. integr. density = 15.999999970056 - Total iterative time = 0.3s + Total iterative time = 0.9s @@ -8661,19 +8709,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003013 0.003573 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002043 0.002025 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012218 -0.014421 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003014 0.003571 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002044 0.002024 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012220 -0.014418 -0.000000 4 H on 0.005579 -1.469556 0.000000 -0.007162 0.008823 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944692548797 - + HIGH + MODEL -114.483248112387 - - LOW + MODEL -112.352678519827 + + + LOW + REAL -150.944692535260 + + HIGH + MODEL -114.483248118687 + - LOW + MODEL -112.352678519305 ------------ - = ONIOM2 -153.075262141357 + = ONIOM2 -153.075262134643 @@ -8681,46 +8729,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000025 -0.000020 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.000024 -0.000022 -0.000000 2 H -2.892519 0.533166 0.000000 0.000013 0.000027 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.000159 0.000019 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000157 0.000021 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 -0.000131 -0.000073 -0.000079 - 6 H 2.382200 -2.152559 0.000000 -0.000426 -0.000011 -0.000000 - 7 C 0.334577 -2.246976 0.000000 0.000807 0.000133 0.000000 - - atom: 7 xyz: 1(-) wall time: 24.2 date: Wed Sep 13 19:44:18 2017 + 5 H -0.295286 -3.276076 -1.662998 -0.000130 -0.000074 -0.000079 + 6 H 2.382200 -2.152559 0.000000 -0.000426 -0.000011 0.000000 + 7 C 0.334577 -2.246976 0.000000 0.000807 0.000132 0.000000 + + atom: 7 xyz: 1(-) wall time: 443.0 date: Fri Sep 27 15:29:28 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8733,49 +8781,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 24.2s - Starting SCF solution at 24.2s + Forming initial guess at 443.5s + + + Starting SCF solution at 443.7s Final RHF results ------------------ - Total SCF energy = -150.944695540540 - One-electron energy = -342.083286866924 - Two-electron energy = 122.632162676851 - Nuclear repulsion energy = 68.506428649533 + Total SCF energy = -150.944695526886 + One-electron energy = -342.083269850297 + Two-electron energy = 122.632154682886 + Nuclear repulsion energy = 68.506419640525 - Time for solution = 0.0s + Time for solution = 0.7s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025927 0.041123 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.006628 0.002933 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.020651 -0.043672 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.025927 0.041123 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006628 0.002933 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020652 -0.043672 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000099 0.000049 0.000113 - 6 H 2.382200 -2.152559 0.000000 0.000508 0.000030 0.000000 - 7 C 0.332577 -2.246976 0.000000 0.000648 -0.000512 0.000000 - + 6 H 2.382200 -2.152559 0.000000 0.000508 0.000030 -0.000000 + 7 C 0.332577 -2.246976 0.000000 0.000647 -0.000512 -0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8788,62 +8836,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 24.3s - Starting SCF solution at 24.3s + Forming initial guess at 445.6s + + + Starting SCF solution at 445.7s Final RHF results ------------------ - Total SCF energy = -112.352671300281 - One-electron energy = -214.966874338589 - Two-electron energy = 71.979164558343 - Nuclear repulsion energy = 30.635038479965 + Total SCF energy = -112.352671299960 + One-electron energy = -214.966867179293 + Two-electron energy = 71.979161406684 + Nuclear repulsion energy = 30.635034472649 - Time for solution = 0.0s + Time for solution = 0.6s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022905 0.044706 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008689 0.004957 -0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009025 -0.057959 0.000000 + 1 O 0.492334 2.387352 0.000000 0.022905 0.044706 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008689 0.004957 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009026 -0.057958 -0.000000 4 H on 0.004161 -1.469556 0.000000 -0.005190 0.008296 -0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 24.4 - Time prior to 1st pass: 24.4 + Time after variat. SCF: 447.9 + Time prior to 1st pass: 447.9 - Total DFT energy = -114.483237847258 - One electron energy = -216.046885429636 - Coulomb energy = 85.605590014588 - Exchange-Corr. energy = -14.676980912175 - Nuclear repulsion energy = 30.635038479965 + Total DFT energy = -114.483237854326 + One electron energy = -216.046877687689 + Coulomb energy = 85.605586002501 + Exchange-Corr. energy = -14.676980641787 + Nuclear repulsion energy = 30.635034472649 - Numeric. integr. density = 15.999999985533 + Numeric. integr. density = 15.999999969989 - Total iterative time = 0.3s + Total iterative time = 2.4s @@ -8852,19 +8900,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003039 0.003614 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002030 0.001988 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012385 -0.014579 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003039 0.003614 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002029 0.001988 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012385 -0.014579 -0.000000 4 H on 0.004161 -1.469556 0.000000 -0.007316 0.008977 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944695540540 - + HIGH + MODEL -114.483237847258 - - LOW + MODEL -112.352671300281 + + + LOW + REAL -150.944695526886 + + HIGH + MODEL -114.483237854326 + - LOW + MODEL -112.352671299960 ------------ - = ONIOM2 -153.075262087517 + = ONIOM2 -153.075262081252 @@ -8872,46 +8920,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.000017 0.000031 -0.000000 - 2 H -2.892519 0.533166 0.000000 0.000031 -0.000036 0.000000 + 1 O 0.492334 2.387352 0.000000 -0.000017 0.000031 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000032 -0.000036 0.000000 3 C -0.796000 0.424571 0.000000 0.000140 -0.000094 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000099 0.000049 0.000113 - 6 H 2.382200 -2.152559 0.000000 0.000508 0.000030 0.000000 - 7 C 0.332577 -2.246976 0.000000 -0.000860 -0.000029 0.000000 - - atom: 7 xyz: 2(+) wall time: 24.8 date: Wed Sep 13 19:44:19 2017 + 6 H 2.382200 -2.152559 0.000000 0.000508 0.000030 -0.000000 + 7 C 0.332577 -2.246976 0.000000 -0.000860 -0.000029 -0.000000 + + atom: 7 xyz: 2(+) wall time: 451.7 date: Fri Sep 27 15:29:37 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8924,49 +8972,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 24.8s - Starting SCF solution at 24.8s + Forming initial guess at 451.9s + + + Starting SCF solution at 452.1s Final RHF results ------------------ - Total SCF energy = -150.944694559192 - One-electron energy = -342.090938183366 - Two-electron energy = 122.636070015219 - Nuclear repulsion energy = 68.510173608954 + Total SCF energy = -150.944694545890 + One-electron energy = -342.090921166368 + Two-electron energy = 122.636062020365 + Nuclear repulsion energy = 68.510164600112 - Time for solution = 0.0s + Time for solution = 0.7s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025953 0.041041 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.025954 0.041041 -0.000000 2 H -2.892519 0.533166 0.000000 -0.006640 0.002972 -0.000000 3 C -0.796000 0.424571 0.000000 -0.020743 -0.043858 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 -0.000074 -0.000178 -0.000136 + 5 H -0.295286 -3.276076 -1.662998 -0.000074 -0.000179 -0.000136 6 H 2.382200 -2.152559 0.000000 0.000020 -0.000066 0.000000 - 7 C 0.333577 -2.245976 0.000000 0.001558 0.000269 -0.000000 - + 7 C 0.333577 -2.245976 0.000000 0.001558 0.000268 -0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8979,62 +9027,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 24.9s - Starting SCF solution at 24.9s + Forming initial guess at 453.8s + + + Starting SCF solution at 453.8s Final RHF results ------------------ - Total SCF energy = -112.352669029999 - One-electron energy = -214.968660722385 - Two-electron energy = 71.980013135571 - Nuclear repulsion energy = 30.635978556815 + Total SCF energy = -112.352669029754 + One-electron energy = -214.968653563046 + Two-electron energy = 71.980009983986 + Nuclear repulsion energy = 30.635974549306 - Time for solution = 0.0s + Time for solution = 0.3s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022923 0.044654 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008698 0.004983 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009031 -0.058129 -0.000000 - 4 H on 0.004870 -1.468847 0.000000 -0.005194 0.008492 0.000000 - + 1 O 0.492334 2.387352 0.000000 0.022924 0.044655 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008698 0.004983 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009032 -0.058129 0.000000 + 4 H on 0.004870 -1.468847 0.000000 -0.005194 0.008491 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 25.0 - Time prior to 1st pass: 25.0 + Time after variat. SCF: 454.6 + Time prior to 1st pass: 454.6 - Total DFT energy = -114.483236618917 - One electron energy = -216.048694865036 - Coulomb energy = 85.606534317703 - Exchange-Corr. energy = -14.677054628400 - Nuclear repulsion energy = 30.635978556815 + Total DFT energy = -114.483236626241 + One electron energy = -216.048764282974 + Coulomb energy = 85.606616184889 + Exchange-Corr. energy = -14.677063077462 + Nuclear repulsion energy = 30.635974549306 - Numeric. integr. density = 15.999999984711 + Numeric. integr. density = 15.999999969568 - Total iterative time = 0.3s + Total iterative time = 1.8s @@ -9043,19 +9091,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003027 0.003566 -0.000000 - 2 H -2.892519 0.533166 0.000000 -0.002037 0.002007 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012380 -0.014692 0.000000 - 4 H on 0.004870 -1.468847 0.000000 -0.007316 0.009120 -0.000000 - + 1 O 0.492334 2.387352 0.000000 -0.003027 0.003566 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002037 0.002007 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012380 -0.014692 -0.000000 + 4 H on 0.004870 -1.468847 0.000000 -0.007316 0.009119 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694559192 - + HIGH + MODEL -114.483236618917 - - LOW + MODEL -112.352669029999 + + + LOW + REAL -150.944694545890 + + HIGH + MODEL -114.483236626241 + - LOW + MODEL -112.352669029754 ------------ - = ONIOM2 -153.075262148111 + = ONIOM2 -153.075262142377 @@ -9063,46 +9111,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000003 -0.000048 -0.000000 - 2 H -2.892519 0.533166 0.000000 0.000021 -0.000005 0.000000 - 3 C -0.796000 0.424571 0.000000 0.000051 -0.000238 0.000000 + 1 O 0.492334 2.387352 0.000000 0.000003 -0.000047 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000021 -0.000005 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.000051 -0.000238 -0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 -0.000074 -0.000178 -0.000136 + 5 H -0.295286 -3.276076 -1.662998 -0.000074 -0.000179 -0.000136 6 H 2.382200 -2.152559 0.000000 0.000020 -0.000066 0.000000 - 7 C 0.333577 -2.245976 0.000000 0.000053 0.000714 -0.000000 - - atom: 7 xyz: 2(-) wall time: 25.4 date: Wed Sep 13 19:44:20 2017 + 7 C 0.333577 -2.245976 0.000000 0.000053 0.000714 0.000000 + + atom: 7 xyz: 2(-) wall time: 462.2 date: Fri Sep 27 15:29:47 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -9115,49 +9163,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 25.4s - Starting SCF solution at 25.4s + Forming initial guess at 462.4s + + + Starting SCF solution at 462.5s Final RHF results ------------------ - Total SCF energy = -150.944693661864 - One-electron energy = -342.070907951231 - Two-electron energy = 122.626099471753 - Nuclear repulsion energy = 68.500114817613 + Total SCF energy = -150.944693648006 + One-electron energy = -342.070890943654 + Two-electron energy = 122.626091482159 + Nuclear repulsion energy = 68.500105813490 - Time for solution = 0.0s + Time for solution = 1.2s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025949 0.041150 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.025950 0.041150 -0.000000 2 H -2.892519 0.533166 0.000000 -0.006628 0.002966 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.020903 -0.043343 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020904 -0.043343 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 0.000043 0.000154 0.000170 - 6 H 2.382200 -2.152559 0.000000 0.000064 0.000086 0.000000 - 7 C 0.333577 -2.247976 0.000000 0.001433 -0.001166 -0.000000 - + 5 H -0.295286 -3.276076 -1.662998 0.000043 0.000153 0.000170 + 6 H 2.382200 -2.152559 0.000000 0.000064 0.000086 -0.000000 + 7 C 0.333577 -2.247976 0.000000 0.001432 -0.001166 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -9170,62 +9218,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 25.5s - Starting SCF solution at 25.5s + Forming initial guess at 465.7s + + + Starting SCF solution at 465.8s Final RHF results ------------------ - Total SCF energy = -112.352680648654 - One-electron energy = -214.963988777294 - Two-electron energy = 71.977992182183 - Nuclear repulsion energy = 30.633315946457 + Total SCF energy = -112.352680648056 + One-electron energy = -214.963981618927 + Two-electron energy = 71.977989030754 + Nuclear repulsion energy = 30.633311940117 - Time for solution = 0.0s + Time for solution = 0.9s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022919 0.044713 0.000000 - 2 H -2.892519 0.533166 0.000000 -0.008687 0.004976 0.000000 - 3 C -0.796000 0.424571 0.000000 -0.009243 -0.057585 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.022919 0.044713 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008687 0.004976 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009243 -0.057584 0.000000 4 H on 0.004870 -1.470265 0.000000 -0.004989 0.007896 -0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 25.6 - Time prior to 1st pass: 25.6 + Time after variat. SCF: 468.4 + Time prior to 1st pass: 468.4 - Total DFT energy = -114.483249239680 - One electron energy = -216.043648539169 - Coulomb energy = 85.603880510699 - Exchange-Corr. energy = -14.676797157667 - Nuclear repulsion energy = 30.633315946457 + Total DFT energy = -114.483249246564 + One electron energy = -216.043640829451 + Coulomb energy = 85.603876559129 + Exchange-Corr. energy = -14.676796916359 + Nuclear repulsion energy = 30.633311940117 - Numeric. integr. density = 15.999999985965 + Numeric. integr. density = 15.999999970482 - Total iterative time = 0.3s + Total iterative time = 7.1s @@ -9234,19 +9282,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003620 -0.000000 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003621 -0.000000 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796000 0.424571 0.000000 0.012224 -0.014307 0.000000 - 4 H on 0.004870 -1.470265 0.000000 -0.007162 0.008681 -0.000000 - + 3 C -0.796000 0.424571 0.000000 0.012223 -0.014307 0.000000 + 4 H on 0.004870 -1.470265 0.000000 -0.007162 0.008681 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944693661864 - + HIGH + MODEL -114.483249239680 - - LOW + MODEL -112.352680648654 + + + LOW + REAL -150.944693648006 + + HIGH + MODEL -114.483249246564 + - LOW + MODEL -112.352680648056 ------------ - = ONIOM2 -153.075262252890 + = ONIOM2 -153.075262246514 @@ -9254,46 +9302,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000058 -0.000000 + 1 O 0.492334 2.387352 0.000000 0.000005 0.000058 -0.000000 2 H -2.892519 0.533166 0.000000 0.000024 -0.000004 0.000000 3 C -0.796000 0.424571 0.000000 -0.000069 0.000163 0.000000 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 - 5 H -0.295286 -3.276076 -1.662998 0.000043 0.000154 0.000170 - 6 H 2.382200 -2.152559 0.000000 0.000064 0.000086 0.000000 - 7 C 0.333577 -2.247976 0.000000 -0.000108 -0.000609 -0.000000 - - atom: 7 xyz: 3(+) wall time: 26.1 date: Wed Sep 13 19:44:20 2017 + 5 H -0.295286 -3.276076 -1.662998 0.000043 0.000153 0.000170 + 6 H 2.382200 -2.152559 0.000000 0.000064 0.000086 -0.000000 + 7 C 0.333577 -2.247976 0.000000 -0.000108 -0.000609 0.000000 + + atom: 7 xyz: 3(+) wall time: 478.6 date: Fri Sep 27 15:30:04 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -9306,49 +9354,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 26.1s - Starting SCF solution at 26.1s + Forming initial guess at 478.8s + + + Starting SCF solution at 478.9s Final RHF results ------------------ - Total SCF energy = -150.944694071258 - One-electron energy = -342.080919152936 - Two-electron energy = 122.631082679191 - Nuclear repulsion energy = 68.505142402487 + Total SCF energy = -150.944694057640 + One-electron energy = -342.080902141020 + Two-electron energy = 122.631074687374 + Nuclear repulsion energy = 68.505133396006 - Time for solution = 0.0s + Time for solution = 1.6s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000023 + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 0.000023 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000019 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 -0.000106 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 -0.000108 -0.000176 -0.000309 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 -0.000080 7 C 0.333577 -2.246976 0.001000 0.001495 -0.000450 0.000796 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -9361,62 +9409,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 26.2s - Starting SCF solution at 26.2s + Forming initial guess at 484.3s + + + Starting SCF solution at 484.9s Final RHF results ------------------ - Total SCF energy = -112.352674940621 - One-electron energy = -214.966324050652 - Two-electron energy = 71.979002406324 - Nuclear repulsion energy = 30.634646703707 + Total SCF energy = -112.352674940199 + One-electron energy = -214.966316891798 + Two-electron energy = 71.978999254816 + Nuclear repulsion energy = 30.634642696783 - Time for solution = 0.0s + Time for solution = 0.9s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000014 + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 0.000014 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000015 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000041 - 4 H on 0.004870 -1.469556 0.000709 -0.005091 0.008194 0.000012 - + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 -0.000041 + 4 H on 0.004870 -1.469556 0.000709 -0.005091 0.008193 0.000012 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 26.3 - Time prior to 1st pass: 26.3 + Time after variat. SCF: 487.8 + Time prior to 1st pass: 487.8 - Total DFT energy = -114.483242999397 - One electron energy = -216.046215143049 - Coulomb energy = 85.605256060057 - Exchange-Corr. energy = -14.676930620112 - Nuclear repulsion energy = 30.634646703707 + Total DFT energy = -114.483243010336 + One electron energy = -216.046207513722 + Coulomb energy = 85.605252197311 + Exchange-Corr. energy = -14.676930390707 + Nuclear repulsion energy = 30.634642696783 - Numeric. integr. density = 15.999999977493 + Numeric. integr. density = 15.999999970016 - Total iterative time = 0.3s + Total iterative time = 3.3s @@ -9425,19 +9473,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 0.000013 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003593 0.000013 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000014 - 3 C -0.796000 0.424571 0.000000 0.012302 -0.014500 -0.000038 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014499 -0.000038 4 H on 0.004870 -1.469556 0.000709 -0.007239 0.008900 0.000011 - + ONIOM summary ------------- - - + LOW + REAL -150.944694071258 - + HIGH + MODEL -114.483242999397 - - LOW + MODEL -112.352674940621 + + + LOW + REAL -150.944694057640 + + HIGH + MODEL -114.483243010336 + - LOW + MODEL -112.352674940199 ------------ - = ONIOM2 -153.075262130034 + = ONIOM2 -153.075262127776 @@ -9445,46 +9493,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000022 - 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 0.000018 + 1 O 0.492334 2.387352 0.000000 0.000004 0.000005 0.000022 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000018 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000037 -0.000103 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 -0.000108 -0.000176 -0.000309 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 -0.000080 7 C 0.333577 -2.246976 0.001000 -0.000028 0.000051 0.000795 - - atom: 7 xyz: 3(-) wall time: 26.7 date: Wed Sep 13 19:44:21 2017 + + atom: 7 xyz: 3(-) wall time: 492.2 date: Fri Sep 27 15:30:17 2019 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -9497,49 +9545,49 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 26.7s - Starting SCF solution at 26.7s + Forming initial guess at 493.0s + + + Starting SCF solution at 493.1s Final RHF results ------------------ - Total SCF energy = -150.944694071259 - One-electron energy = -342.080919152937 - Two-electron energy = 122.631082679191 - Nuclear repulsion energy = 68.505142402487 + Total SCF energy = -150.944694057640 + One-electron energy = -342.080902141020 + Two-electron energy = 122.631074687374 + Nuclear repulsion energy = 68.505133396006 - Time for solution = 0.0s + Time for solution = 1.5s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 -0.000023 + 1 O 0.492334 2.387352 0.000000 0.025952 0.041096 -0.000023 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000019 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 0.000106 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000077 0.000151 0.000344 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 0.000080 7 C 0.333577 -2.246976 -0.001000 0.001495 -0.000450 -0.000796 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -9552,62 +9600,62 @@ task oniom freq output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 26.8s - Starting SCF solution at 26.8s + Forming initial guess at 499.4s + + + Starting SCF solution at 499.5s Final RHF results ------------------ - Total SCF energy = -112.352674940621 - One-electron energy = -214.966324050652 - Two-electron energy = 71.979002406324 - Nuclear repulsion energy = 30.634646703707 + Total SCF energy = -112.352674940199 + One-electron energy = -214.966316891798 + Two-electron energy = 71.978999254816 + Nuclear repulsion energy = 30.634642696783 - Time for solution = 0.0s + Time for solution = 0.4s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000014 + 1 O 0.492334 2.387352 0.000000 0.022922 0.044684 -0.000014 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000015 - 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000041 - 4 H on 0.004870 -1.469556 -0.000709 -0.005091 0.008194 -0.000012 - + 3 C -0.796000 0.424571 0.000000 -0.009138 -0.057857 0.000041 + 4 H on 0.004870 -1.469556 -0.000709 -0.005091 0.008193 -0.000012 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 26.9 - Time prior to 1st pass: 26.9 + Time after variat. SCF: 500.8 + Time prior to 1st pass: 500.8 - Total DFT energy = -114.483243003178 - One electron energy = -216.046217082679 - Coulomb energy = 85.605258525717 - Exchange-Corr. energy = -14.676931149923 - Nuclear repulsion energy = 30.634646703707 + Total DFT energy = -114.483243010335 + One electron energy = -216.046209474386 + Coulomb energy = 85.605254687433 + Exchange-Corr. energy = -14.676930920166 + Nuclear repulsion energy = 30.634642696783 - Numeric. integr. density = 15.999999985100 + Numeric. integr. density = 15.999999970017 - Total iterative time = 0.3s + Total iterative time = 1.7s @@ -9616,19 +9664,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 -0.003026 0.003594 -0.000013 + 1 O 0.492334 2.387352 0.000000 -0.003026 0.003594 -0.000013 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000014 3 C -0.796000 0.424571 0.000000 0.012301 -0.014500 0.000038 4 H on 0.004870 -1.469556 -0.000709 -0.007239 0.008900 -0.000011 - + ONIOM summary ------------- - - + LOW + REAL -150.944694071259 - + HIGH + MODEL -114.483243003178 - - LOW + MODEL -112.352674940621 + + + LOW + REAL -150.944694057640 + + HIGH + MODEL -114.483243010335 + - LOW + MODEL -112.352674940199 ------------ - = ONIOM2 -153.075262133816 + = ONIOM2 -153.075262127776 @@ -9636,50 +9684,50 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 -0.000022 + 1 O 0.492334 2.387352 0.000000 0.000004 0.000006 -0.000022 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 -0.000018 - 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000038 0.000103 + 3 C -0.796000 0.424571 0.000000 -0.000010 -0.000038 0.000103 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 5 H -0.295286 -3.276076 -1.662998 0.000077 0.000151 0.000344 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 0.000080 - 7 C 0.333577 -2.246976 -0.001000 -0.000027 0.000051 -0.000795 - + 7 C 0.333577 -2.246976 -0.001000 -0.000028 0.000051 -0.000795 + - finite difference hessian delta = 1.000000000000000E-003 + finite difference hessian delta = 1.0000000000000000E-003 1 2 3 4 5 6 7 8 - 1 0.2760 0.3065 0.0000 -0.0243 -0.0462 0.0000 -0.2728 -0.2645 - 2 0.3065 0.5407 0.0000 -0.0180 -0.0030 0.0000 -0.2636 -0.4862 - 3 0.0000 0.0000 0.0195 0.0000 0.0000 0.0194 0.0000 0.0000 - 4 -0.0243 -0.0180 0.0000 0.3090 -0.0131 0.0000 -0.2763 0.0313 - 5 -0.0462 -0.0030 0.0000 -0.0131 0.0698 0.0000 0.0292 -0.0629 - 6 0.0000 0.0000 0.0194 0.0000 0.0000 0.0221 0.0000 0.0000 + 1 0.2761 0.3066 0.0000 -0.0243 -0.0464 0.0000 -0.2728 -0.2645 + 2 0.3066 0.5408 0.0000 -0.0180 -0.0034 0.0000 -0.2636 -0.4862 + 3 0.0000 0.0000 0.0193 0.0000 0.0000 0.0194 0.0000 0.0000 + 4 -0.0243 -0.0180 0.0000 0.3089 -0.0132 0.0000 -0.2763 0.0313 + 5 -0.0464 -0.0034 0.0000 -0.0132 0.0697 0.0000 0.0292 -0.0630 + 6 0.0000 0.0000 0.0194 0.0000 0.0000 0.0219 0.0000 0.0000 7 -0.2728 -0.2636 0.0000 -0.2763 0.0292 0.0000 0.6927 0.1614 - 8 -0.2645 -0.4862 0.0000 0.0313 -0.0629 0.0000 0.1614 0.7853 - 9 0.0000 0.0000 -0.0579 0.0000 0.0000 -0.0608 0.0000 0.0000 - 10 -0.0007 0.0020 0.0017 0.0001 -0.0011 0.0015 0.0082 0.0086 + 8 -0.2645 -0.4862 0.0000 0.0313 -0.0630 0.0000 0.1614 0.7854 + 9 0.0000 0.0000 -0.0578 0.0000 0.0000 -0.0607 0.0000 0.0000 + 10 -0.0008 0.0020 0.0017 0.0001 -0.0011 0.0015 0.0082 0.0086 11 0.0043 -0.0024 -0.0026 -0.0001 0.0019 -0.0033 -0.0172 -0.0204 12 -0.0004 -0.0028 -0.0012 -0.0000 -0.0003 -0.0003 -0.0012 -0.0026 - 13 -0.0007 0.0020 -0.0017 0.0001 -0.0011 -0.0015 0.0082 0.0086 + 13 -0.0008 0.0020 -0.0017 0.0001 -0.0011 -0.0015 0.0082 0.0086 14 0.0043 -0.0024 0.0026 -0.0001 0.0019 0.0033 -0.0172 -0.0204 15 0.0004 0.0028 -0.0012 0.0000 0.0003 -0.0003 0.0012 0.0026 16 0.0017 -0.0030 0.0000 0.0007 0.0009 0.0000 -0.0105 -0.0019 17 -0.0035 0.0062 0.0000 0.0015 -0.0071 0.0000 0.0474 0.0051 18 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0016 0.0000 0.0000 - 19 0.0210 -0.0256 0.0000 -0.0092 0.0318 0.0000 -0.1496 0.0562 - 20 -0.0006 -0.0526 0.0000 -0.0012 -0.0002 0.0000 0.0599 -0.2007 + 19 0.0204 -0.0266 0.0000 -0.0094 0.0315 0.0000 -0.1486 0.0576 + 20 -0.0006 -0.0526 0.0000 -0.0014 -0.0002 0.0000 0.0601 -0.2007 21 0.0000 0.0000 0.0224 0.0000 0.0000 0.0183 0.0000 0.0000 9 10 11 12 13 14 15 16 - 1 0.0000 -0.0007 0.0043 -0.0004 -0.0007 0.0043 0.0004 0.0017 + 1 0.0000 -0.0008 0.0043 -0.0004 -0.0008 0.0043 0.0004 0.0017 2 0.0000 0.0020 -0.0024 -0.0028 0.0020 -0.0024 0.0028 -0.0030 - 3 -0.0579 0.0017 -0.0026 -0.0012 -0.0017 0.0026 -0.0012 0.0000 + 3 -0.0578 0.0017 -0.0026 -0.0012 -0.0017 0.0026 -0.0012 0.0000 4 0.0000 0.0001 -0.0001 -0.0000 0.0001 -0.0001 0.0000 0.0007 5 0.0000 -0.0011 0.0019 -0.0003 -0.0011 0.0019 0.0003 0.0009 - 6 -0.0608 0.0015 -0.0033 -0.0003 -0.0015 0.0033 -0.0003 0.0000 + 6 -0.0607 0.0015 -0.0033 -0.0003 -0.0015 0.0033 -0.0003 0.0000 7 0.0000 0.0082 -0.0172 -0.0012 0.0082 -0.0172 0.0012 -0.0105 8 0.0000 0.0086 -0.0204 -0.0026 0.0086 -0.0204 0.0026 -0.0019 - 9 0.2086 -0.0174 0.0321 0.0067 0.0174 -0.0321 0.0067 0.0000 + 9 0.2085 -0.0174 0.0321 0.0067 0.0174 -0.0321 0.0067 0.0000 10 -0.0174 0.1059 0.0624 -0.1026 0.0054 0.0088 -0.0142 -0.0042 11 0.0321 0.0624 0.1707 -0.1658 0.0088 0.0156 -0.0225 0.0030 12 0.0067 -0.1026 -0.1658 0.3369 0.0142 0.0225 -0.0211 -0.0061 @@ -9694,14 +9742,14 @@ task oniom freq 21 -0.1030 0.0927 0.1635 -0.3265 -0.0927 -0.1635 -0.3265 0.0000 17 18 19 20 21 - 1 -0.0035 0.0000 0.0210 -0.0006 0.0000 - 2 0.0062 0.0000 -0.0256 -0.0526 0.0000 + 1 -0.0035 0.0000 0.0204 -0.0006 0.0000 + 2 0.0062 0.0000 -0.0266 -0.0526 0.0000 3 0.0000 -0.0008 0.0000 0.0000 0.0224 - 4 0.0015 0.0000 -0.0092 -0.0012 0.0000 - 5 -0.0071 0.0000 0.0318 -0.0002 0.0000 + 4 0.0015 0.0000 -0.0094 -0.0014 0.0000 + 5 -0.0071 0.0000 0.0315 -0.0002 0.0000 6 0.0000 0.0016 0.0000 0.0000 0.0183 - 7 0.0474 0.0000 -0.1496 0.0599 0.0000 - 8 0.0051 0.0000 0.0562 -0.2007 0.0000 + 7 0.0474 0.0000 -0.1486 0.0601 0.0000 + 8 0.0051 0.0000 0.0576 -0.2007 0.0000 9 0.0000 -0.0003 0.0000 0.0000 -0.1030 10 -0.0222 0.0384 -0.1146 -0.0584 0.0927 11 0.0006 -0.0015 -0.0611 -0.1660 0.1635 @@ -9712,37 +9760,37 @@ task oniom freq 16 0.0200 0.0000 -0.4668 -0.0219 0.0000 17 0.0706 0.0000 -0.0209 -0.0760 0.0000 18 0.0000 0.0681 0.0000 0.0000 -0.0795 - 19 -0.0209 0.0000 0.8338 0.0807 0.0000 - 20 -0.0760 0.0000 0.0807 0.6614 0.0000 + 19 -0.0209 0.0000 0.8337 0.0806 0.0000 + 20 -0.0760 0.0000 0.0806 0.6614 0.0000 21 0.0000 -0.0795 0.0000 0.0000 0.7948 triangle hessian written to ./oniom2.hess Deleting state for oniom with suffix hess ./oniom2.movecs - - - + + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 4.9233326D-01 2.3873521D+00 0.0000000D+00 1.5994910D+01 - H 2 -2.8925189D+00 5.3316601D-01 0.0000000D+00 1.0078250D+00 - C 3 -7.9599995D-01 4.2457079D-01 0.0000000D+00 1.2000000D+01 - H 4 -2.9528599D-01 -3.2760757D+00 1.6629977D+00 1.0078250D+00 - H 5 -2.9528599D-01 -3.2760757D+00 -1.6629977D+00 1.0078250D+00 - H 6 2.3822000D+00 -2.1525591D+00 0.0000000D+00 1.0078250D+00 - C 7 3.3357705D-01 -2.2469762D+00 0.0000000D+00 1.2000000D+01 + O 1 4.9233403D-01 2.3873522D+00 0.0000000D+00 1.5994910D+01 + H 2 -2.8925192D+00 5.3316631D-01 0.0000000D+00 1.0078250D+00 + C 3 -7.9600049D-01 4.2457132D-01 0.0000000D+00 1.2000000D+01 + H 4 -2.9528563D-01 -3.2760763D+00 1.6629978D+00 1.0078250D+00 + H 5 -2.9528563D-01 -3.2760763D+00 -1.6629978D+00 1.0078250D+00 + H 6 2.3821997D+00 -2.1525585D+00 0.0000000D+00 1.0078250D+00 + C 7 3.3357670D-01 -2.2469765D+00 0.0000000D+00 1.2000000D+01 -------------------------------------------------------------------------- @@ -9755,47 +9803,47 @@ task oniom freq 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 1.72585D+01 - 2 1.91648D+01 3.38060D+01 - 3 0.00000D+00 0.00000D+00 1.21747D+00 - 4 -6.04431D+00 -4.48073D+00 0.00000D+00 3.06615D+02 - 5 -1.15062D+01 -7.54529D-01 0.00000D+00 -1.30437D+01 6.92605D+01 - 6 0.00000D+00 0.00000D+00 4.82358D+00 0.00000D+00 0.00000D+00 2.19455D+01 - 7 -1.96882D+01 -1.90247D+01 0.00000D+00 -7.94530D+01 8.40541D+00 0.00000D+00 5.77231D+01 - 8 -1.90918D+01 -3.50904D+01 0.00000D+00 9.00524D+00 -1.80971D+01 0.00000D+00 1.34483D+01 6.54439D+01 - 9 0.00000D+00 0.00000D+00 -4.18140D+00 0.00000D+00 0.00000D+00 -1.74710D+01 0.00000D+00 0.00000D+00 1.73817D+01 - 10 -1.85713D-01 4.90667D-01 4.12774D-01 1.43894D-01 -1.09531D+00 1.46344D+00 2.34583D+00 2.47333D+00 -4.99864D+00 1.05104D+02 - 11 1.06018D+00 -5.99418D-01 -6.51912D-01 -9.23839D-02 1.90948D+00 -3.22947D+00 -4.95616D+00 -5.86010D+00 9.21733D+00 6.19080D+01 - 12 -1.10809D-01 -6.99739D-01 -3.04750D-01 -2.81595D-02 -3.13760D-01 -2.77928D-01 -3.41318D-01 -7.41259D-01 1.92649D+00 -1.01765D+02 - 13 -1.85713D-01 4.90667D-01 -4.12774D-01 1.43894D-01 -1.09531D+00 -1.46344D+00 2.34583D+00 2.47333D+00 4.99864D+00 5.31889D+00 - 14 1.06018D+00 -5.99418D-01 6.51912D-01 -9.23839D-02 1.90948D+00 3.22947D+00 -4.95616D+00 -5.86010D+00 -9.21733D+00 8.71557D+00 - 15 1.10809D-01 6.99739D-01 -3.04750D-01 2.81595D-02 3.13760D-01 -2.77928D-01 3.41318D-01 7.41259D-01 1.92649D+00 -1.41383D+01 - 16 4.16346D-01 -7.48662D-01 0.00000D+00 7.17763D-01 8.78732D-01 0.00000D+00 -3.01748D+00 -5.58912D-01 0.00000D+00 -4.20503D+00 - 17 -8.81781D-01 1.54893D+00 0.00000D+00 1.47418D+00 -7.04816D+00 0.00000D+00 1.36327D+01 1.46855D+00 0.00000D+00 -2.20713D+01 - 18 0.00000D+00 0.00000D+00 -2.09825D-01 0.00000D+00 0.00000D+00 1.60489D+00 0.00000D+00 0.00000D+00 -8.53163D-02 3.80921D+01 - 19 1.51599D+00 -1.84586D+00 0.00000D+00 -2.63722D+00 9.13251D+00 0.00000D+00 -1.24634D+01 4.68451D+00 0.00000D+00 -3.29555D+01 - 20 -4.35709D-02 -3.79771D+00 0.00000D+00 -3.46605D-01 -4.89169D-02 0.00000D+00 4.99082D+00 -1.67219D+01 0.00000D+00 -1.67931D+01 - 21 0.00000D+00 0.00000D+00 1.61654D+00 0.00000D+00 0.00000D+00 5.26132D+00 0.00000D+00 0.00000D+00 -8.58644D+00 2.66496D+01 + 1 1.72605D+01 + 2 1.91673D+01 3.38087D+01 + 3 0.00000D+00 0.00000D+00 1.20573D+00 + 4 -6.05343D+00 -4.49038D+00 0.00000D+00 3.06543D+02 + 5 -1.15557D+01 -8.36142D-01 0.00000D+00 -1.30631D+01 6.91947D+01 + 6 0.00000D+00 0.00000D+00 4.83179D+00 0.00000D+00 0.00000D+00 2.17659D+01 + 7 -1.96882D+01 -1.90247D+01 0.00000D+00 -7.94530D+01 8.40561D+00 0.00000D+00 5.77231D+01 + 8 -1.90946D+01 -3.50952D+01 0.00000D+00 8.99432D+00 -1.81024D+01 0.00000D+00 1.34514D+01 6.54538D+01 + 9 0.00000D+00 0.00000D+00 -4.17124D+00 0.00000D+00 0.00000D+00 -1.74634D+01 0.00000D+00 0.00000D+00 1.73721D+01 + 10 -1.86886D-01 4.88862D-01 4.26656D-01 1.41060D-01 -1.09755D+00 1.47257D+00 2.34825D+00 2.47674D+00 -5.01099D+00 1.05104D+02 + 11 1.06025D+00 -5.99232D-01 -6.51708D-01 -9.23505D-02 1.90956D+00 -3.22872D+00 -4.95624D+00 -5.86022D+00 9.21705D+00 6.19078D+01 + 12 -1.10856D-01 -6.99830D-01 -3.04757D-01 -2.85347D-02 -3.13963D-01 -2.77967D-01 -3.41139D-01 -7.41054D-01 1.92649D+00 -1.01765D+02 + 13 -1.86886D-01 4.88862D-01 -4.26656D-01 1.41060D-01 -1.09755D+00 -1.47257D+00 2.34825D+00 2.47674D+00 5.01099D+00 5.31893D+00 + 14 1.06025D+00 -5.99232D-01 6.51708D-01 -9.23505D-02 1.90956D+00 3.22872D+00 -4.95624D+00 -5.86022D+00 -9.21705D+00 8.71557D+00 + 15 1.10856D-01 6.99830D-01 -3.04757D-01 2.85347D-02 3.13963D-01 -2.77967D-01 3.41139D-01 7.41054D-01 1.92649D+00 -1.41384D+01 + 16 4.16325D-01 -7.48698D-01 0.00000D+00 7.18265D-01 8.78975D-01 0.00000D+00 -3.01760D+00 -5.58912D-01 0.00000D+00 -4.20503D+00 + 17 -8.81823D-01 1.54886D+00 0.00000D+00 1.47389D+00 -7.04830D+00 0.00000D+00 1.36329D+01 1.46873D+00 0.00000D+00 -2.20713D+01 + 18 0.00000D+00 0.00000D+00 -2.09899D-01 0.00000D+00 0.00000D+00 1.60544D+00 0.00000D+00 0.00000D+00 -8.53373D-02 3.80925D+01 + 19 1.46897D+00 -1.91759D+00 0.00000D+00 -2.69745D+00 9.06172D+00 0.00000D+00 -1.23828D+01 4.80265D+00 0.00000D+00 -3.29554D+01 + 20 -4.39071D-02 -3.79369D+00 0.00000D+00 -3.90930D-01 -4.31415D-02 0.00000D+00 5.00771D+00 -1.67285D+01 0.00000D+00 -1.67930D+01 + 21 0.00000D+00 0.00000D+00 1.61650D+00 0.00000D+00 0.00000D+00 5.26178D+00 0.00000D+00 0.00000D+00 -8.58649D+00 2.66495D+01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 1.69393D+02 12 -1.64489D+02 3.34330D+02 - 13 8.71557D+00 1.41383D+01 1.05104D+02 - 14 1.54527D+01 2.22762D+01 6.19080D+01 1.69393D+02 - 15 -2.22762D+01 -2.09768D+01 1.01765D+02 1.64489D+02 3.34330D+02 - 16 2.97729D+00 -6.01019D+00 -4.20503D+00 2.97729D+00 6.01019D+00 4.79669D+02 - 17 5.64151D-01 -4.17462D+00 -2.20713D+01 5.64151D-01 4.17462D+00 1.98548D+01 7.00722D+01 - 18 -1.49482D+00 5.41592D+00 -3.80921D+01 1.49482D+00 5.41592D+00 0.00000D+00 0.00000D+00 6.76196D+01 - 19 -1.75707D+01 2.76137D+01 -3.29555D+01 -1.75707D+01 -2.76137D+01 -1.34243D+02 -6.00328D+00 0.00000D+00 6.94825D+01 - 20 -4.77335D+01 4.40634D+01 -1.67931D+01 -4.77335D+01 -4.40634D+01 -6.31098D+00 -2.18484D+01 0.00000D+00 6.72300D+00 5.51189D+01 - 21 4.70289D+01 -9.38740D+01 -2.66496D+01 -4.70289D+01 -9.38740D+01 0.00000D+00 0.00000D+00 -2.28729D+01 0.00000D+00 0.00000D+00 + 13 8.71557D+00 1.41384D+01 1.05104D+02 + 14 1.54527D+01 2.22762D+01 6.19078D+01 1.69393D+02 + 15 -2.22762D+01 -2.09767D+01 1.01765D+02 1.64489D+02 3.34330D+02 + 16 2.97728D+00 -6.01018D+00 -4.20503D+00 2.97728D+00 6.01018D+00 4.79669D+02 + 17 5.64159D-01 -4.17462D+00 -2.20713D+01 5.64159D-01 4.17462D+00 1.98549D+01 7.00722D+01 + 18 -1.49477D+00 5.41595D+00 -3.80925D+01 1.49477D+00 5.41595D+00 0.00000D+00 0.00000D+00 6.76194D+01 + 19 -1.75707D+01 2.76137D+01 -3.29554D+01 -1.75707D+01 -2.76137D+01 -1.34243D+02 -6.00332D+00 0.00000D+00 6.94737D+01 + 20 -4.77336D+01 4.40634D+01 -1.67930D+01 -4.77336D+01 -4.40634D+01 -6.31103D+00 -2.18484D+01 0.00000D+00 6.71377D+00 5.51192D+01 + 21 4.70288D+01 -9.38740D+01 -2.66495D+01 -4.70288D+01 -9.38740D+01 0.00000D+00 0.00000D+00 -2.28728D+01 0.00000D+00 0.00000D+00 21 ----- ----- ----- ----- ----- - 21 6.62338D+01 + 21 6.62337D+01 @@ -9806,113 +9854,113 @@ task oniom freq 1 2 3 4 5 6 - Frequency -9.63 4.91 8.90 13.68 30.87 47.78 + Frequency -9.44 -9.35 -4.04 12.58 16.18 30.20 - 1 0.06050 0.00000 0.12995 0.00000 -0.16048 -0.00000 - 2 -0.10144 -0.00000 -0.08662 -0.00000 -0.07728 -0.00000 - 3 0.00000 -0.14516 0.00000 -0.17423 0.00000 -0.05871 - 4 -0.03913 -0.00000 0.12494 0.00000 -0.07817 -0.00000 - 5 0.08095 0.00000 -0.07765 -0.00000 -0.22611 -0.00000 - 6 0.00000 -0.11761 -0.00000 -0.00878 -0.00000 0.50175 - 7 -0.04510 -0.00000 0.12469 0.00000 -0.07356 -0.00000 - 8 -0.03218 -0.00000 -0.08314 -0.00000 -0.13439 -0.00000 - 9 0.00000 -0.14036 -0.00000 -0.01937 -0.00000 0.14964 - 10 -0.24369 0.01791 0.11491 0.01525 0.09019 0.30824 - 11 -0.05908 -0.00735 -0.08449 0.12256 -0.11239 0.00402 - 12 0.00000 -0.16210 0.00000 0.24857 0.00001 0.06604 - 13 -0.24369 -0.01791 0.11491 -0.01525 0.09019 -0.30824 - 14 -0.05908 0.00735 -0.08449 -0.12256 -0.11239 -0.00402 - 15 -0.00000 -0.16210 -0.00000 0.24857 -0.00001 0.06604 - 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Frequency 161.73 490.28 862.68 989.39 1253.40 1261.19 + Frequency 160.58 490.27 861.11 989.01 1253.61 1260.95 - 1 -0.00000 -0.06813 0.00000 0.03036 0.01789 -0.00000 - 2 0.00000 0.12834 0.00000 0.07059 -0.03394 -0.00000 - 3 0.07545 -0.00000 -0.03862 0.00000 0.00000 0.02150 - 4 -0.00000 0.12483 -0.00000 -0.08393 -0.13821 0.00000 - 5 0.00000 -0.13634 0.00000 0.31326 -0.12227 0.00000 - 6 -0.31877 0.00000 -0.70720 0.00000 -0.00000 0.35214 - 7 -0.00000 0.13730 -0.00000 -0.09394 -0.11495 0.00000 - 8 0.00000 -0.01002 0.00000 0.08628 0.09140 -0.00000 - 9 -0.10405 0.00000 0.10959 -0.00000 -0.00000 -0.13354 - 10 0.34169 -0.18541 0.14423 0.21651 -0.21158 0.12869 - 11 0.23108 -0.02324 -0.32618 -0.27169 0.11302 -0.44308 - 12 0.28879 -0.00499 -0.11536 0.01517 -0.05101 -0.11535 - 13 -0.34169 -0.18541 -0.14423 0.21651 -0.21158 -0.12869 - 14 -0.23108 -0.02324 0.32618 -0.27169 0.11302 0.44308 - 15 0.28879 0.00499 -0.11536 -0.01517 0.05101 -0.11535 - 16 -0.00000 -0.01104 0.00000 0.01731 0.15582 0.00000 - 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Frequency 1430.11 1691.32 1718.80 1804.82 1816.40 2956.68 + Frequency 1430.07 1691.33 1718.49 1804.83 1816.48 2956.38 - 1 0.07190 -0.00515 0.06895 -0.00000 -0.01963 -0.00000 - 2 0.05543 -0.00553 0.11069 -0.00000 -0.02816 -0.00024 - 3 0.00000 -0.00000 -0.00000 -0.00071 0.00000 0.00000 - 4 -0.10542 0.01734 -0.06623 -0.00000 0.03337 -0.95409 - 5 -0.86674 0.01558 0.19604 -0.00000 -0.05993 0.05768 - 6 -0.00000 -0.00000 0.00000 -0.02887 0.00000 -0.00000 - 7 -0.05346 0.01107 -0.09314 -0.00000 0.03534 0.08089 - 8 0.01083 -0.00475 -0.19486 -0.00000 0.05720 -0.00646 - 9 -0.00000 0.00000 0.00000 0.01399 -0.00000 -0.00000 - 10 0.07191 0.29274 -0.17170 -0.45109 -0.35471 0.00250 - 11 -0.07064 -0.37944 -0.03832 0.10588 -0.34653 -0.00248 - 12 0.00770 -0.17624 -0.12175 -0.05182 -0.36939 -0.00479 - 13 0.07191 0.29274 -0.17170 0.45109 -0.35471 0.00250 - 14 -0.07064 -0.37944 -0.03832 -0.10588 -0.34653 -0.00248 - 15 -0.00770 0.17624 0.12175 -0.05182 0.36939 0.00479 - 16 -0.05155 -0.02406 0.03409 -0.00000 0.02663 0.00405 - 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Frequency 3563.61 3737.97 3762.31 + Frequency 3563.61 3737.97 3762.30 - 1 -0.00033 0.00000 -0.00017 - 2 -0.00078 0.00000 -0.00040 - 3 -0.00000 0.00027 -0.00000 - 4 0.00079 0.00000 -0.00679 - 5 -0.00273 0.00000 0.00366 - 6 -0.00000 0.00079 -0.00000 - 7 0.00132 0.00000 0.00028 - 8 -0.00087 0.00000 0.00059 - 9 0.00000 -0.00035 -0.00000 + 1 -0.00033 -0.00000 -0.00017 + 2 -0.00078 0.00000 -0.00042 + 3 -0.00000 0.00027 0.00000 + 4 0.00077 0.00000 -0.00690 + 5 -0.00271 -0.00000 0.00362 + 6 -0.00000 0.00080 0.00000 + 7 0.00132 0.00000 0.00030 + 8 -0.00087 -0.00000 0.00061 + 9 0.00000 -0.00036 -0.00000 10 -0.17849 0.20727 -0.10651 11 -0.29014 0.33720 -0.17614 12 0.47579 -0.53944 0.29064 13 -0.17849 -0.20727 -0.10651 14 -0.29014 -0.33720 -0.17614 15 -0.47579 -0.53944 -0.29064 - 16 0.52512 0.00000 -0.79841 + 16 0.52512 -0.00000 -0.79842 17 0.02612 -0.00000 -0.03869 - 18 0.00000 0.00395 0.00000 + 18 0.00000 0.00395 -0.00000 19 -0.01507 -0.00000 0.08546 - 20 0.04868 0.00000 0.03248 + 20 0.04868 -0.00000 0.03247 21 -0.00000 0.09021 0.00000 - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:2.7367D-33 + Projected Nuclear Hessian trans-rot subspace norm:4.2709D-33 (should be close to zero!) -------------------------------------------------------- @@ -9922,42 +9970,42 @@ task oniom freq 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 1.72532D+01 - 2 1.91566D+01 3.38023D+01 - 3 2.23516D-18 3.13531D-17 1.20965D+00 - 4 -6.06453D+00 -4.50755D+00 -2.64198D-17 3.06532D+02 - 5 -1.15340D+01 -7.88713D-01 4.96443D-17 -1.31442D+01 6.91125D+01 - 6 -4.16204D-17 7.37802D-17 4.82966D+00 -3.03532D-16 4.93618D-16 2.17492D+01 - 7 -1.96892D+01 -1.90282D+01 -1.89646D-17 -7.94589D+01 8.39514D+00 1.15224D-16 5.77266D+01 - 8 -1.90890D+01 -3.50932D+01 -1.53500D-17 9.01126D+00 -1.81047D+01 -2.18516D-17 1.34550D+01 6.54473D+01 - 9 -7.24335D-18 2.99823D-17 -4.17710D+00 5.41066D-17 -3.04102D-16 -1.74739D+01 1.24038D-17 -9.39442D-18 1.73868D+01 - 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11 1.69414D+02 - 12 -1.64484D+02 3.34335D+02 - 13 8.70620D+00 1.41329D+01 1.05124D+02 - 14 1.54626D+01 2.22710D+01 6.19064D+01 1.69414D+02 - 15 -2.22710D+01 -2.09720D+01 1.01760D+02 1.64484D+02 3.34335D+02 - 16 2.97842D+00 -6.01016D+00 -4.20652D+00 2.97842D+00 6.01016D+00 4.79670D+02 - 17 5.63696D-01 -4.17455D+00 -2.20772D+01 5.63696D-01 4.17455D+00 1.98503D+01 7.00674D+01 - 18 -1.49543D+00 5.41326D+00 -3.80688D+01 1.49543D+00 5.41326D+00 -5.62220D-16 9.79769D-16 6.76452D+01 - 19 -1.75702D+01 2.76137D+01 -3.29557D+01 -1.75702D+01 -2.76137D+01 -1.34243D+02 -6.00393D+00 8.74042D-16 6.94826D+01 - 20 -4.77302D+01 4.40634D+01 -1.67954D+01 -4.77302D+01 -4.40634D+01 -6.31158D+00 -2.18492D+01 2.14771D-16 6.72291D+00 5.51196D+01 - 21 4.70283D+01 -9.38744D+01 -2.66559D+01 -4.70283D+01 -9.38744D+01 -1.74806D-16 -1.37258D-15 -2.28832D+01 -5.35186D-18 -1.70876D-18 + 11 1.69394D+02 + 12 -1.64488D+02 3.34327D+02 + 13 8.71321D+00 1.41361D+01 1.05125D+02 + 14 1.54498D+01 2.22755D+01 6.19177D+01 1.69394D+02 + 15 -2.22755D+01 -2.09801D+01 1.01763D+02 1.64488D+02 3.34327D+02 + 16 2.98131D+00 -6.01016D+00 -4.19975D+00 2.98131D+00 6.01016D+00 4.79675D+02 + 17 5.62979D-01 -4.17460D+00 -2.20692D+01 5.62979D-01 4.17460D+00 1.98576D+01 7.00701D+01 + 18 -1.48856D+00 5.42570D+00 -3.80799D+01 1.48856D+00 5.42570D+00 -1.48577D-16 1.21778D-15 6.76259D+01 + 19 -1.75718D+01 2.76137D+01 -3.29549D+01 -1.75718D+01 -2.76137D+01 -1.34242D+02 -6.00610D+00 1.88167D-15 6.94739D+01 + 20 -4.77340D+01 4.40634D+01 -1.67881D+01 -4.77340D+01 -4.40634D+01 -6.30680D+00 -2.18469D+01 -1.29226D-15 6.71426D+00 5.51193D+01 + 21 4.70282D+01 -9.38747D+01 -2.66554D+01 -4.70282D+01 -9.38747D+01 -2.92223D-16 -2.05398D-16 -2.28824D+01 -8.52614D-17 -2.89953D-16 21 @@ -9966,37 +10014,37 @@ task oniom freq center of mass -------------- - x = 0.02762550 y = 0.18355273 z = 0.00000000 + x = 0.02762554 y = 0.18355280 z = 0.00000000 moments of inertia (a.u.) ------------------ - 184.592799014006 -0.754447821893 0.000000000000 - -0.754447821893 32.683687437899 0.000000000000 - 0.000000000000 0.000000000000 206.127678866682 + 184.592830254101 -0.754476422025 0.000000000000 + -0.754476422025 32.683708513481 0.000000000000 + 0.000000000000 0.000000000000 206.127729405721 Rotational Constants -------------------- - A= 1.842114 cm-1 ( 2.650332 K) + A= 1.842113 cm-1 ( 2.650330 K) B= 0.326118 cm-1 ( 0.469200 K) - C= 0.292053 cm-1 ( 0.420190 K) + C= 0.292053 cm-1 ( 0.420189 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 39.299 kcal/mol ( 0.062627 au) - Thermal correction to Energy = 41.695 kcal/mol ( 0.066445 au) - Thermal correction to Enthalpy = 42.287 kcal/mol ( 0.067388 au) + Zero-Point correction to Energy = 39.292 kcal/mol ( 0.062616 au) + Thermal correction to Energy = 41.692 kcal/mol ( 0.066441 au) + Thermal correction to Enthalpy = 42.285 kcal/mol ( 0.067385 au) - Total Entropy = 62.502 cal/mol-K + Total Entropy = 62.553 cal/mol-K - Translational = 37.256 cal/mol-K (mol. weight = 44.0262) - Rotational = 21.737 cal/mol-K (symmetry # = 1) - - Vibrational = 3.510 cal/mol-K + - Vibrational = 3.560 cal/mol-K - Cv (constant volume heat capacity) = 10.613 cal/mol-K + Cv (constant volume heat capacity) = 10.619 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 4.654 cal/mol-K + - Vibrational = 4.660 cal/mol-K @@ -10009,114 +10057,114 @@ task oniom freq P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00 - 1 0.03695 0.02736 0.00024 -0.20989 -0.00217 0.01009 - 2 -0.01285 -0.01417 -0.00054 0.01225 -0.00194 -0.15245 - 3 -0.04286 0.07916 0.20971 0.00218 0.05717 -0.00504 - 4 -0.05598 -0.02716 -0.00033 -0.13939 0.00225 0.00118 - 5 0.15680 0.08535 0.00049 -0.11646 -0.01001 -0.13619 - 6 0.23352 -0.42893 0.17675 -0.01240 -0.11937 0.02007 - 7 -0.06143 -0.03035 -0.00036 -0.13526 0.00251 0.00066 - 8 0.05172 0.02371 -0.00015 -0.03674 -0.00501 -0.14626 - 9 0.05727 -0.11099 0.14436 -0.00305 -0.08575 0.00582 - 10 -0.10745 -0.39112 0.02059 -0.00193 -0.02052 -0.00572 - 11 0.01993 0.01327 -0.07016 -0.01728 -0.10400 -0.14694 - 12 0.00038 -0.02561 -0.01775 0.00010 -0.29910 0.00623 - 13 -0.38636 0.11282 -0.02357 0.01286 0.04319 -0.02851 - 14 0.03332 0.00471 0.06956 -0.01811 0.09636 -0.15039 - 15 0.00038 -0.02561 -0.01775 0.00010 -0.29910 0.00623 - 16 -0.19060 -0.10612 -0.00115 -0.03726 0.00866 -0.01172 - 17 -0.10757 -0.06973 -0.00112 0.08412 0.00256 -0.16153 - 18 -0.21963 0.37718 -0.00609 0.01172 -0.18013 -0.01328 - 19 -0.19533 -0.10890 -0.00118 -0.03367 0.00888 -0.01217 - 20 -0.00489 -0.00950 -0.00049 0.00622 -0.00232 -0.15169 - 21 -0.04821 0.06703 0.01714 0.00263 -0.22506 0.00085 + 1 0.03696 0.02732 0.00024 -0.20990 0.01012 -0.00217 + 2 -0.01285 -0.01416 -0.00054 0.01224 -0.15245 -0.00192 + 3 -0.04280 0.07920 0.20972 0.00218 -0.00504 0.05709 + 4 -0.05601 -0.02712 -0.00033 -0.13938 0.00120 0.00226 + 5 0.15686 0.08522 0.00050 -0.11649 -0.13617 -0.01002 + 6 0.23321 -0.42916 0.17669 -0.01238 0.02008 -0.11922 + 7 -0.06146 -0.03031 -0.00036 -0.13525 0.00067 0.00252 + 8 0.05174 0.02367 -0.00015 -0.03676 -0.14626 -0.00501 + 9 0.05720 -0.11108 0.14433 -0.00305 0.00582 -0.08574 + 10 -0.10774 -0.39105 0.02055 -0.00190 -0.00572 -0.02037 + 11 0.01995 0.01321 -0.07018 -0.01730 -0.14695 -0.10398 + 12 0.00038 -0.02573 -0.01781 0.00009 0.00620 -0.29909 + 13 -0.38628 0.11312 -0.02355 0.01287 -0.02853 0.04313 + 14 0.03333 0.00472 0.06958 -0.01813 -0.15038 0.09636 + 15 0.00038 -0.02573 -0.01781 0.00009 0.00620 -0.29909 + 16 -0.19068 -0.10598 -0.00115 -0.03724 -0.01172 0.00869 + 17 -0.10761 -0.06965 -0.00112 0.08411 -0.16154 0.00260 + 18 -0.21933 0.37727 -0.00611 0.01170 -0.01331 -0.18029 + 19 -0.19541 -0.10875 -0.00118 -0.03365 -0.01218 0.00891 + 20 -0.00489 -0.00950 -0.00049 0.00620 -0.15169 -0.00230 + 21 -0.04815 0.06697 0.01709 0.00263 0.00083 -0.22509 7 8 9 10 11 12 - P.Frequency 166.89 490.00 861.90 989.45 1253.29 1260.83 + P.Frequency 162.40 490.48 860.88 989.13 1253.76 1260.79 - 1 0.00000 -0.06826 0.00000 0.03018 0.01809 0.00000 - 2 -0.00000 0.12836 0.00000 0.07051 -0.03383 -0.00000 - 3 0.07193 0.00000 -0.03881 0.00000 -0.00000 0.02147 - 4 -0.00000 0.12475 -0.00000 -0.08377 -0.13853 0.00000 - 5 0.00000 -0.13666 -0.00000 0.31392 -0.12388 0.00000 - 6 -0.29312 0.00000 -0.70588 -0.00000 0.00000 0.35023 - 7 -0.00000 0.13729 -0.00000 -0.09391 -0.11504 0.00000 - 8 0.00000 -0.01003 0.00000 0.08611 0.09153 -0.00000 - 9 -0.09634 0.00000 0.11047 -0.00000 0.00000 -0.13348 - 10 0.35695 -0.18532 0.14501 0.21645 -0.21134 0.12890 - 11 0.23131 -0.02317 -0.32544 -0.27159 0.11272 -0.44364 - 12 0.29219 -0.00500 -0.11511 0.01526 -0.05107 -0.11548 - 13 -0.35695 -0.18532 -0.14501 0.21645 -0.21134 -0.12890 - 14 -0.23131 -0.02317 0.32544 -0.27159 0.11272 0.44364 - 15 0.29219 0.00500 -0.11511 -0.01526 0.05107 -0.11548 - 16 -0.00000 -0.01092 -0.00000 0.01733 0.15573 0.00000 - 17 -0.00000 -0.41701 0.00000 0.10133 -0.58861 0.00000 - 18 -0.42368 0.00000 -0.17387 0.00000 0.00000 -0.21283 - 19 -0.00000 -0.02474 -0.00000 0.02290 0.12498 -0.00000 - 20 -0.00000 -0.11067 -0.00000 -0.16936 -0.00553 0.00000 - 21 0.01159 -0.00000 0.03448 0.00000 0.00000 0.11272 + 1 -0.00000 -0.06827 -0.00000 0.03024 0.01808 0.00000 + 2 -0.00000 0.12842 -0.00000 0.07042 -0.03365 0.00000 + 3 -0.07189 -0.00000 -0.03888 0.00000 -0.00000 -0.02146 + 4 -0.00000 0.12489 0.00000 -0.08414 -0.13812 -0.00000 + 5 -0.00000 -0.13592 -0.00000 0.31407 -0.12256 0.00000 + 6 0.29376 0.00000 -0.70581 0.00000 -0.00000 -0.34982 + 7 0.00000 0.13729 0.00000 -0.09407 -0.11505 -0.00000 + 8 -0.00000 -0.01008 0.00000 0.08615 0.09100 0.00000 + 9 0.09623 0.00000 0.11061 -0.00000 0.00000 0.13344 + 10 -0.35698 -0.18504 0.14472 0.21629 -0.21171 -0.12900 + 11 -0.23112 -0.02333 -0.32542 -0.27166 0.11319 0.44376 + 12 -0.29212 -0.00494 -0.11529 0.01508 -0.05107 0.11550 + 13 0.35698 -0.18504 -0.14472 0.21629 -0.21171 0.12900 + 14 0.23112 -0.02333 0.32542 -0.27166 0.11319 -0.44376 + 15 -0.29212 0.00494 -0.11529 -0.01508 0.05107 0.11550 + 16 0.00000 -0.01094 0.00000 0.01742 0.15588 0.00000 + 17 -0.00000 -0.41677 0.00000 0.10111 -0.58954 0.00000 + 18 0.42388 0.00000 -0.17329 -0.00000 -0.00000 0.21303 + 19 0.00000 -0.02479 0.00000 0.02304 0.12502 0.00000 + 20 -0.00000 -0.11076 0.00000 -0.16925 -0.00536 -0.00000 + 21 -0.01161 -0.00000 0.03441 0.00000 0.00000 -0.11274 13 14 15 16 17 18 - 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Task times cpu: 18.8s wall: 21.6s - - + Task times cpu: 168.3s wall: 402.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -10127,12 +10175,12 @@ task oniom freq ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3.67e+04 3.67e+04 4.10e+05 7.35e+04 1.88e+05 0 0 2.94e+04 -number of processes/call 1.01e+00 1.09e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 1.34e+08 5.83e+07 3.81e+07 0.00e+00 0.00e+00 2.35e+05 -bytes remote: 2.81e+06 1.34e+06 2.12e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 3.84e+04 3.84e+04 7.29e+05 7.53e+04 2.87e+05 0 0 1.15e+05 +number of processes/call 9.39e+12 6.70e+13 1.95e+13 0.00e+00 0.00e+00 +bytes total: 1.82e+08 5.89e+07 6.45e+07 0.00e+00 0.00e+00 9.20e+05 +bytes remote: 2.87e+06 1.35e+06 2.19e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 139392 bytes - + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -10141,18 +10189,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 55 + maximum number of blocks 26 57 current total bytes 0 0 - maximum total bytes 3030432 22514472 - maximum total K-bytes 3031 22515 - maximum total M-bytes 4 23 - - + maximum total bytes 669516544 22514472 + maximum total K-bytes 669517 22515 + maximum total M-bytes 670 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -10160,26 +10208,32 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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. + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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, 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. + Aggregate GFloating-point ops: 60.99 + Aggregate GFLOPS (Real_time): 0.1210 + Aggregate GFLOPS (Proc_time): 0.2875 + Average GFLOPS: 4.0328E-02 + Max GFLOPS: 7.9829E-02 + Min GFLOPS: 1.9472E-02 - Total times cpu: 22.8s wall: 27.3s + Total times cpu: 212.1s wall: 504.1s