From b84cbdfcbff565bed5a0351791c15b36d418af5e Mon Sep 17 00:00:00 2001 From: Ching Ting Leung Date: Tue, 12 May 2026 14:53:42 -0400 Subject: [PATCH 1/3] Output comparison of different NWChem versions --- sp-compare/comparison_Methane.md | 158 ++ .../SP-NoInitXYZ-Mol_Methane_0.b | Bin 0 -> 1224 bytes .../SP-NoInitXYZ-Mol_Methane_0.b^-1 | Bin 0 -> 1224 bytes .../SP-NoInitXYZ-Mol_Methane_0.c | Bin 0 -> 824 bytes .../SP-NoInitXYZ-Mol_Methane_0.cfock | Bin 0 -> 9835 bytes .../SP-NoInitXYZ-Mol_Methane_0.db | Bin 0 -> 853228 bytes .../SP-NoInitXYZ-Mol_Methane_0.drv.hess | Bin 0 -> 824 bytes .../SP-NoInitXYZ-Mol_Methane_0.movecs | Bin 0 -> 10963 bytes .../SP-NoInitXYZ-Mol_Methane_0.p | Bin 0 -> 824 bytes .../SP-NoInitXYZ-Mol_Methane_0.zmat | Bin 0 -> 104 bytes .../initialGeometry.xyz | 7 + .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 53 + .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 564 +++++ .../nw702/SP-NoInitXYZ-Mol_Methane/job.log | 31 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 291 +++ 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.../nw723_ks/SP-NoInitXYZ-Mol_Methane/job.log | 20 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 498 +++++ .../finalGeometry.xyz | 7 + .../SP-NoInitXYZ-Mol_Methane_0/histogram.png | Bin 0 -> 25217 bytes .../initialGeometry.xyz | 7 + .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 53 + .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 1815 +++++++++++++++ .../outputSummary.nw | 63 + .../sigmaProfile.csv | 501 +++++ .../sigmaSurface.csv | 248 +++ sp-compare/nw723_ks/job.log | 36 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 291 +++ .../finalGeometry.xyz | 7 + .../initialGeometry.xyz | 7 + .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 54 + .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 1936 ++++++++++++++++ .../outputSummary.nw | 63 + .../sigmaProfile.csv | 501 +++++ .../sigmaSurface.csv | 289 +++ .../nw723_yk/SP-NoInitXYZ-Mol_Methane/job.log | 38 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 291 +++ .../finalGeometry.xyz | 7 + .../initialGeometry.xyz | 7 + .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 54 + 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b/sp-compare/comparison_Methane.md new file mode 100644 index 0000000..b0e4488 --- /dev/null +++ b/sp-compare/comparison_Methane.md @@ -0,0 +1,158 @@ +# NWChem Comparison Report + +**Date:** 2026-05-12 +**Molecule:** SP-NoInitXYZ-Mol_Methane +**Reference variant:** nw720_ks (Version of output in manuscript) +**Author:** Ching Ting Leung + +## Files Compared + +| Variant | N Atoms | N Segments | Surface Area (Ų) | Status | +|---|---|---|---|---| +| nw720_ks | 5 | 289 | 55.3860 | OK | +| nw720_yk | 5 | 289 | 55.3860 | OK | +| nw723_ks | 5 | 289 | 55.3860 | OK | +| nw723_yk | 5 | 289 | 55.3860 | OK | +| nw73_ks | 5 | 289 | 55.3860 | OK | +| nw73_yk | 5 | 289 | 55.3860 | OK | + +- **nw720_ks**: `sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` +- **nw720_yk**: `sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` +- **nw723_ks**: `sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` +- **nw723_yk**: `sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` +- **nw73_ks**: `sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` +- **nw73_yk**: `sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` + +## Surface Area (Ų) + +| Variant | Surface Area (Ų) | +|---|---| +| nw720_ks | 55.386000 | +| nw720_yk | 55.386000 | +| nw723_ks | 55.386000 | +| nw723_yk | 55.386000 | +| nw73_ks | 55.386000 | +| nw73_yk | 55.386000 | + +| Comparison | Absolute Diff (Ų) | Relative Diff | +|---|---|---| +| nw720_yk − nw720_ks | +0.000000 | +0.0000% | +| nw723_ks − nw720_ks | +0.000000 | +0.0000% | +| nw723_yk − nw720_ks | +0.000000 | +0.0000% | +| nw73_ks − nw720_ks | +0.000000 | +0.0000% | +| nw73_yk − nw720_ks | +0.000000 | +0.0000% | + +## Number of Surface Segments + +| Variant | N Segments | +|---|---| +| nw720_ks | 289 | +| nw720_yk | 289 | +| nw723_ks | 289 | +| nw723_yk | 289 | +| nw73_ks | 289 | +| nw73_yk | 289 | + +## Segment Areas (a.u.²) + +| Variant | Mean | Std | Min | Max | +|---|---|---|---|---| +| nw720_ks | 0.684386 | 0.454716 | 0.000063 | 1.402354 | +| nw720_yk | 0.684386 | 0.454716 | 0.000063 | 1.402354 | +| nw723_ks | 0.684386 | 0.454716 | 0.000063 | 1.402354 | +| nw723_yk | 0.684386 | 0.454716 | 0.000063 | 1.402354 | +| nw73_ks | 0.684386 | 0.454716 | 0.000063 | 1.402354 | +| nw73_yk | 0.684386 | 0.454716 | 0.000063 | 1.402354 | + +**Element-wise differences** (same segment count across variants): + +| Comparison | Max |Δ| | Mean |Δ| | RMS | +|---|---|---|---| +| nw720_yk − nw720_ks | 0.000000 | 0.000000 | 0.000000 | +| nw723_ks − nw720_ks | 0.000000 | 0.000000 | 0.000000 | +| nw723_yk − nw720_ks | 0.000000 | 0.000000 | 0.000000 | +| nw73_ks − nw720_ks | 0.000000 | 0.000000 | 0.000000 | +| nw73_yk − nw720_ks | 0.000000 | 0.000000 | 0.000000 | + +## Segment–Atom Assignments + +Number of surface segments assigned to each atom index: + +| Variant | Atom 0 | Atom 1 | +|---|---|---| +| nw720_ks | 215 | 74 | +| nw720_yk | 215 | 74 | +| nw723_ks | 215 | 74 | +| nw723_yk | 215 | 74 | +| nw73_ks | 215 | 74 | +| nw73_yk | 215 | 74 | + +## Final Atom Coordinates + +**Reference:** nw720_ks — 5 atoms: C, H, H, H, H + +### nw720_yk vs nw720_ks + +- **Max displacement:** 0.000000 Å (atom 1: C) +- **Mean displacement:** 0.000000 Å + +| Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw720_yk) | +|---|---|---|---|---| +| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | +| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | +| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | +| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | +| 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | + +### nw723_ks vs nw720_ks + +- **Max displacement:** 0.000000 Å (atom 1: C) +- **Mean displacement:** 0.000000 Å + +| Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw723_ks) | +|---|---|---|---|---| +| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | +| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | +| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | +| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | +| 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | + +### nw723_yk vs nw720_ks + +- **Max displacement:** 0.000000 Å (atom 1: C) +- **Mean displacement:** 0.000000 Å + +| Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw723_yk) | +|---|---|---|---|---| +| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | +| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | +| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | +| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | +| 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | + +### nw73_ks vs nw720_ks + +- **Max displacement:** 0.000000 Å (atom 1: C) +- **Mean displacement:** 0.000000 Å + +| Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw73_ks) | +|---|---|---|---|---| +| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | +| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | +| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | +| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | +| 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | + +### nw73_yk vs nw720_ks + +- **Max displacement:** 0.000000 Å (atom 1: C) +- **Mean displacement:** 0.000000 Å + +| Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw73_yk) | +|---|---|---|---|---| +| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | +| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | 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z9(Ox;?il)(bM6iu^3YD{ETq;PJ7#%^xqR){cl+$M?;oGn_x<^7UlS6El(1X)nC#Y3 z3W>C0z(?<2KcA^&5t7eil$RyS`Yk{?26jqW+3mqvg{vKY})ocP7e3St6aP#ZSdED zqi`cPg71q;gUwVjxD;5LiWXETiIr$A6E?u7gwU89`#%6{-hAUyZynmX7D;0$2Z70R z9?D$pgDoQOl-h30bx{UW6V#pnrVKPs8}5yJsi4whr@WQH1wq|iiu+Cr$_R-b`8Fy; z>xEhQ}E%enwUX6Vly z9oeY!cZ^7I>IpOzvN;*?uhAw~E7>yUqNOki$B!pRGjGb51M)@4p`4lrZ|h5I+k>i0Ynqd!Ub-l1ra zNAVS4-<&?gcv*>*xlI;j^bSOy_PApBo(@7{u6`m<0O3hwa|L_et(0i&S-#yBhq=$m z%qXd)7HNFI?0{N`Ec>?Ib9l{gBsME(w1NXSiTzX)b8QlNTnLZxoz_O|Rf^fEdwIQ$ z^aa~(P&8kx(~`@;0 "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000010 0.00000000 -0.00000000 + 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 + 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 + 4 H 1.0000 0.14707610 0.13529000 1.07376200 + 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4083351945 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.09220 + 2 Stretch 1 3 1.09220 + 3 Stretch 1 4 1.09220 + 4 Stretch 1 5 1.09220 + 5 Bend 2 1 3 109.47119 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47123 + 9 Bend 3 1 5 109.47124 + 10 Bend 4 1 5 109.47123 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000010 0.00000000 -0.00000000 + H -0.66309890 -0.85059100 -0.17232000 + H -0.44770190 0.90212100 -0.42265900 + H 0.14707610 0.13529000 1.07376200 + H 0.96372410 -0.18682000 -0.47878300 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06396 | 1.09220 + 3 H | 1 C | 2.06396 | 1.09220 + 4 H | 1 C | 2.06396 | 1.09220 + 5 H | 1 C | 2.06396 | 1.09220 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.4s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171501103743 + One-electron energy = -79.582898113280 + Two-electron energy = 26.003061815043 + Nuclear repulsion energy = 13.408335194495 + + Time for solution = 0.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 + 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 + 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 + 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.8 + + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.8s + + + Starting SCF solution at 0.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507904499 + One-electron energy = -79.623442681302 + Two-electron energy = 26.022084938554 + Nuclear repulsion energy = 13.429849838249 + + Time for solution = 0.0s + + + Line search: + step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507904499 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 + 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 + 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 + 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.1 + ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.1s + + + Starting SCF solution at 1.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507972582 + One-electron energy = -79.619761507798 + Two-electron energy = 26.020355706585 + Nuclear repulsion energy = 13.427897828631 + + Time for solution = 0.0s + + + Line search: + step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507972582 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 + 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 + 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 + 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000008 0.00000000 0.00000000 + 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 + 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 + 4 H 1.0000 0.14686174 0.13509300 1.07219761 + 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4278978286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000017334 0.0000000035 0.0000000016 + + + 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 2 1.09061 -0.00159 + 2 Stretch 1 3 1.09061 -0.00159 + 3 Stretch 1 4 1.09061 -0.00159 + 4 Stretch 1 5 1.09061 -0.00159 + 5 Bend 2 1 3 109.47122 0.00003 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 -0.00000 + 8 Bend 3 1 4 109.47122 -0.00001 + 9 Bend 3 1 5 109.47122 -0.00002 + 10 Bend 4 1 5 109.47122 -0.00001 + + + Task times cpu: 0.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + cosmo_input: read unknown keyword: print + ------------------------------------------------------------------------ + cosmo_input: unknown keyword 911 + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + current input line : + 50: print cosmo_mol_surface + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + There is an error in the input file + ------------------------------------------------------------------------ + For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki + + + For further details see manual section: diff --git a/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/job.log b/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..6873a13 --- /dev/null +++ b/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,31 @@ + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : FileNotFoundError +Exception message : [Errno 2] No such file or directory: '/users/cleung2/OpenSPGen-master/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz' +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 104, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 193, in generateSP + segmentCoordinates,segmentCharges=nwc.readCOSMO(cosmoPath) + File: /users/cleung2/OpenSPGen-master/Python/lib/NWChem_Wrapper.py, line 148, in readCOSMO + with open(cosmoPath,'r') as file: + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 3.42 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz new file mode 100644 index 0000000..254a2fa --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -0,0 +1,291 @@ + 289 + cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q + Bq 1.9648263573639304 0.26403442252963638 0.26404722935253283 -3.9791883381545587E-006 + Bq 1.6888201733471848 0.28170102913467254 1.0336976250570400 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a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz new file mode 100644 index 0000000..c60f65e --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C -7.12e-06 -9.8e-07 1.182e-05 +H -0.66240763 -0.84974298 -0.17214912 +H -0.44721648 0.90120367 -0.42221426 +H 0.1469149 0.1351671 1.0726569 +H 0.96271583 -0.18662681 -0.47830535 diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz new file mode 100644 index 0000000..dfe712f --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C 0.000000 0.000000 0.000000 +H -0.663099 -0.850591 -0.172320 +H -0.447702 0.902121 -0.422659 +H 0.147076 0.135290 1.073762 +H 0.963724 -0.186820 -0.478783 diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw new file mode 100644 index 0000000..9d485a6 --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -0,0 +1,54 @@ +#---------------------------------------------- +# Automatically generated with NWChem_Wrapper +#---------------------------------------------- + +start SP-NoInitXYZ-Mol_Methane_0 + +#---------------------------------------------- +# System Configuration +#---------------------------------------------- + +charge 0 # Charge of the molecule/ion + +memory total 4000 mb + +geometry noautosym + load initialGeometry.xyz +end + +#---------------------------------------------- +# Geometry Optimization in Vacuum +#---------------------------------------------- + +basis noprint + * library def2-svp +end + +scf # inner loop for orbital calcs + print low + maxiter 1000 +end + +driver # outer loop for atom moves + print low + maxiter 1000 +end + +task scf optimize + +#---------------------------------------------- +# Geometry Optimization with Solvation Model +#---------------------------------------------- + +cosmo + iscren -1 # Surrogate for infinite permittivity + lineq 1 # Iterative numerical algorithm + ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) + minbem 3 # Number of tessellation passes + do_gasphase false # Do not perform gasphase (o vacuum) calculations + do_cosmo_ks true # COSMO model (ks or yk) + do_cosmo_yk false # COSMO model (ks or yk) + print cosmo_mol_surface # Print segment areas (must be present) +end + +task scf optimize diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw new file mode 100644 index 0000000..9c672b0 --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1937 @@ + argument 1 = /users/cleung2/OpenSPGen-master/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + NWChem w/ OpenMP: maximum threads = 1 + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = crcfe02.crc.nd.edu + program = nwchem + date = Tue May 12 14:44:20 2026 + + compiled = Sat_Jun_10_18:29:55_2023 + source = /home/conda/feedstock_root/build_artifacts/nwchem_1686412801308/work + nwchem branch = 7.2.0 + nwchem revision = 588d996 + ga revision = 5.8.0 + use scalapack = T + input = /users/cleung2/OpenSPGen-master/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + prefix = SP-NoInitXYZ-Mol_Methane_0. + data base = ./SP-NoInitXYZ-Mol_Methane_0.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 131071994 doubles = 1000.0 Mbytes + stack = 131071999 doubles = 1000.0 Mbytes + global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) + total = 524287993 doubles = 4000.0 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) + + + ------ + auto-z + ------ + Looking for out-of-plane bends + 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 C 6.0000 0.00000010 0.00000000 -0.00000000 + 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 + 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 + 4 H 1.0000 0.14707610 0.13529000 1.07376200 + 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4083351945 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.09220 + 2 Stretch 1 3 1.09220 + 3 Stretch 1 4 1.09220 + 4 Stretch 1 5 1.09220 + 5 Bend 2 1 3 109.47119 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47123 + 9 Bend 3 1 5 109.47124 + 10 Bend 4 1 5 109.47123 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000010 0.00000000 -0.00000000 + H -0.66309890 -0.85059100 -0.17232000 + H -0.44770190 0.90212100 -0.42265900 + H 0.14707610 0.13529000 1.07376200 + H 0.96372410 -0.18682000 -0.47878300 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06396 | 1.09220 + 3 H | 1 C | 2.06396 | 1.09220 + 4 H | 1 C | 2.06396 | 1.09220 + 5 H | 1 C | 2.06396 | 1.09220 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.6s + + + Starting SCF solution at 0.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171501103747 + One-electron energy = -79.582898113291 + Two-electron energy = 26.003061815049 + Nuclear repulsion energy = 13.408335194495 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 + 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 + 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 + 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.9 + + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.0s + + + Starting SCF solution at 1.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507904520 + One-electron energy = -79.623442681286 + Two-electron energy = 26.022084938565 + Nuclear repulsion energy = 13.429849838201 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507904520 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 + 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 + 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 + 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.2 + ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.3s + + + Starting SCF solution at 1.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507972587 + One-electron energy = -79.619761507325 + Two-electron energy = 26.020355706117 + Nuclear repulsion energy = 13.427897828620 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507972587 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 + 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 + 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 + 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000008 0.00000000 0.00000000 + 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 + 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 + 4 H 1.0000 0.14686174 0.13509300 1.07219761 + 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4278978286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000017334 0.0000000034 0.0000000017 + + + 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 2 1.09061 -0.00159 + 2 Stretch 1 3 1.09061 -0.00159 + 3 Stretch 1 4 1.09061 -0.00159 + 4 Stretch 1 5 1.09061 -0.00159 + 5 Bend 2 1 3 109.47122 0.00003 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 -0.00000 + 8 Bend 3 1 4 109.47122 -0.00001 + 9 Bend 3 1 5 109.47122 -0.00002 + 10 Bend 4 1 5 109.47122 -0.00001 + + + Task times cpu: 0.5s wall: 1.1s + + + NWChem Input Module + ------------------- + + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000016 0.00000000 0.00000000 2.000 + 2 -1.25124970 -1.60504240 -0.32516309 1.300 + 3 -0.84480099 1.70227783 -0.79754581 1.300 + 4 0.27752844 0.25528875 2.02615968 1.300 + 5 1.81852146 -0.35252417 -0.90345079 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 50, 0 ) 0 + 4 ( 49, 0 ) 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0.26278215891090489 + 225 0.58725975834208821 + 226 0.58876963082867728 + 227 0.36807807210627264 + 228 0.59249438463404180 + 229 0.59249438463404180 + 230 0.59249438463404180 + 231 0.59249438463404180 + 232 0.38050325625876469 + 233 1.4302223442976595E-003 + 234 0.59249438463404180 + 235 0.18579465742680068 + 236 0.59249438463404180 + 237 3.0997265085388449E-002 + 238 0.59249438463404180 + 239 0.59249077002174955 + 240 0.59249438463404180 + 241 0.54660966142023981 + 242 0.59249438463404180 + 243 0.59249438463404180 + 244 2.3793384808768162E-003 + 245 2.9422492833538617E-003 + 246 0.17717307107429628 + 247 0.58700990426302435 + 248 2.0197100799016814E-002 + 249 0.59249438463404180 + 250 0.59249438463404180 + 251 0.58845148908617495 + 252 0.59249438463404180 + 253 0.59249438463404180 + 254 0.15842958909227367 + 255 0.17344877792697394 + 256 0.57915465276084266 + 257 0.59249438463404180 + 258 0.33029434078108089 + 259 0.59249438463404180 + 260 0.59249438463404180 + 261 0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.22792440114992646 + 265 0.59249438463404180 + 266 0.59249438463404180 + 267 0.41322689529154372 + 268 0.59249438463404180 + 269 3.4612437631445690E-002 + 270 0.12367189164114165 + 271 0.11748265565237583 + 272 1.6300329756206147E-003 + 273 0.59245176727533300 + 274 0.59249438463404180 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.13833408670575525 + 278 0.54785914444973571 + 279 0.59249438463404180 + 280 0.57503844305415697 + 281 0.59249438463404180 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.6s + + + Starting SCF solution at 1.6s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719337058 + (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171933705808 + One-electron energy = -79.646289473387 + Two-electron energy = 26.030869238287 + Nuclear repulsion energy = 13.427897828620 + COSMO energy = 0.015588700671 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 + 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 + 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 + 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 + 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.9 + ok ok ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 30.985 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962217400331 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 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7.0370647233310282E-002 + 202 0.59249438463404180 + 203 0.37521824755114824 + 204 0.59249438463404180 + 205 0.47451827685225123 + 206 0.59249438463404180 + 207 0.59249438463404180 + 208 0.59249438463404180 + 209 0.59249438463404180 + 210 0.59249438463404180 + 211 0.59249438463404180 + 212 1.4695552829401082E-004 + 213 0.59249438463404180 + 214 0.15063346623898016 + 215 0.34992526893677034 + 216 0.59249438463404180 + 217 1.5962152854683789E-002 + 218 0.59249438463404180 + 219 0.59213043686832822 + 220 0.59249438463404180 + 221 0.59249438463404180 + 222 0.59249438463404180 + 223 0.59249438463404180 + 224 0.24064824107547717 + 225 0.26434582564463172 + 226 0.58748382882669525 + 227 0.58894830393786901 + 228 0.36963770836399074 + 229 0.59249438463404180 + 230 0.59249438463404180 + 231 0.59249438463404180 + 232 0.59249438463404180 + 233 0.38202886715545920 + 234 1.5191094520929783E-003 + 235 0.59249438463404180 + 236 0.18725005756530949 + 237 0.59249438463404180 + 238 3.1583048886011315E-002 + 239 0.59249438463404180 + 240 0.59249240279375526 + 241 0.59249438463404180 + 242 0.54741747225126014 + 243 0.59249438463404180 + 244 0.59249438463404180 + 245 2.5048839831082587E-003 + 246 3.0810211853674013E-003 + 247 0.17862677458130477 + 248 0.58724483982157460 + 249 2.0666684222168358E-002 + 250 0.59249438463404180 + 251 0.59249438463404180 + 252 0.58864191245344233 + 253 0.59249438463404180 + 254 0.59249438463404180 + 255 0.15979233388636802 + 256 0.17486721658700075 + 257 0.57958269876466117 + 258 0.59249438463404180 + 259 0.33202534479031637 + 260 0.59249438463404180 + 261 0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.59249438463404180 + 265 0.22953212311903490 + 266 0.59249438463404180 + 267 0.59249438463404180 + 268 0.41481239444345858 + 269 0.59249438463404180 + 270 3.5306120993983281E-002 + 271 0.12502180074844821 + 272 0.11879184441265909 + 273 1.7328476999408573E-003 + 274 0.59246178661571558 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562373710153 + 279 0.54869770717579935 + 280 0.59249438463404180 + 281 0.57552426026192360 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 2.0s + + + Starting SCF solution at 2.0s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719343061 + (electrostatic) solvation energy = 40.1719343061 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171934306055 + One-electron energy = -79.635513628099 + Two-electron energy = 26.025810987423 + Nuclear repulsion energy = 13.422133685059 + COSMO energy = 0.015634649563 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept + new step= 1.00 predicted energy= -40.171934 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 30.985 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular 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3.5306120993983281E-002 + 271 0.12502180074844821 + 272 0.11879184441265909 + 273 1.7328476999408573E-003 + 274 0.59246178661571558 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562373710153 + 279 0.54869770717579935 + 280 0.59249438463404180 + 281 0.57552426026192360 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171934306055 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 + 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 + 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 + 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 + 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336851 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 -0.00109 + 9 Bend 3 1 5 109.46884 -0.00239 + 10 Bend 4 1 5 109.47288 0.00166 + + + Task times cpu: 0.5s wall: 0.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 20 31 + current total bytes 0 0 + maximum total bytes 80152 26464920 + maximum total K-bytes 81 26465 + maximum total M-bytes 1 27 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 1.0s wall: 2.9s diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw new file mode 100644 index 0000000..79c22c5 --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -0,0 +1,63 @@ + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336851 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 -0.00109 + 9 Bend 3 1 5 109.46884 -0.00239 + 10 Bend 4 1 5 109.47288 0.00166 + + diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv new file mode 100644 index 0000000..b76b3c0 --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv @@ -0,0 +1,501 @@ +-2.500000000000000000e-01,0.000000000000000000e+00 +-2.489999999999999991e-01,0.000000000000000000e+00 +-2.479999999999999982e-01,0.000000000000000000e+00 +-2.469999999999999973e-01,0.000000000000000000e+00 +-2.459999999999999964e-01,0.000000000000000000e+00 +-2.449999999999999956e-01,0.000000000000000000e+00 +-2.439999999999999947e-01,0.000000000000000000e+00 +-2.429999999999999938e-01,0.000000000000000000e+00 +-2.419999999999999929e-01,0.000000000000000000e+00 +-2.409999999999999920e-01,0.000000000000000000e+00 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b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..05ffe04 --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,38 @@ + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw720/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 3.97 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 5.05 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz new file mode 100644 index 0000000..dac82ee --- /dev/null +++ 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2.0604535368029677 0.48526893987008030 -0.66141165452673023 5.0707430845831135E-004 + Bq 2.1613633507610039 0.16921304954455152 -0.83414520918716695 6.4507146853030385E-004 + Bq 1.6346115802864991 0.91111089638654907 -0.66141165452673023 9.0248221047600736E-005 + Bq 1.8434631288155938 0.18562080058825126 -1.3590526480417902 6.7754459682444368E-004 + Bq 1.8434631288155938 0.69412048839917495 -0.85055296023086657 4.1758327818619263E-004 + Bq 1.3349634410046700 0.69412048839917495 -1.3590526480417902 9.4191701346612602E-005 + Bq 1.7132711563104688 0.56392851589404980 -1.2288606755366651 4.9396221124556436E-004 + Bq 0.79109282635985789 -1.5003798987953967E-002 -1.7554470690595492 6.1538213659032672E-006 + Bq 0.79109282635985789 -0.35824981405656087 -1.7554470690595492 5.0619299803364891E-005 + Bq 0.77960953248778908 -0.85852255291459523 -1.5760430560291645 3.5455409336644738E-005 + Bq 0.77960953248778908 -1.2843645094310638 -1.1502010995126957 3.4440981110938081E-007 + Bq 1.1343388414284648 -0.35824981405656087 -1.7554470690595492 2.9537216712056540E-004 + Bq 1.1458221353005336 -0.85852255291459523 -1.5760430560291645 3.6431175609366779E-004 + Bq 1.6346115802864991 -0.36973310792862968 -1.5760430560291645 6.6717130295525402E-004 + Bq 1.3185556899609703 -0.54246666258906640 -1.6769528699872001 4.5308206450454612E-004 + Bq 1.1343388414284648 -1.4637685224614485 -0.64992836065466142 1.4902952369839923E-005 + Bq 1.1458221353005336 -1.2843645094310638 -1.1502010995126957 1.8216467445429394E-004 + Bq 1.6346115802864991 -1.2843645094310638 -0.66141165452673023 4.2756522843305749E-004 + Bq 1.3185556899609703 -1.3852743233890996 -0.83414520918716695 2.3260964610424502E-004 + Bq 2.2398575498333524 -0.35824981405656087 -0.64992836065466142 6.3717351698058800E-004 + Bq 2.0604535368029677 -0.85852255291459523 -0.66141165452673023 7.2308287183120066E-004 + Bq 2.0604535368029677 -0.36973310792862968 -1.1502010995126957 8.5325165082680420E-004 + Bq 2.1613633507610039 -0.54246666258906640 -0.83414520918716695 7.6823401102906060E-004 + Bq 1.3349634410046700 -1.0673741014436899 -1.3590526480417902 4.6508514200927214E-004 + Bq 1.8434631288155938 -1.0673741014436899 -0.85055296023086657 6.8896509006115627E-004 + Bq 1.8434631288155938 -0.55887441363276613 -1.3590526480417902 8.2865911111264050E-004 + Bq 1.7132711563104688 -0.93718212893856478 -1.2288606755366651 7.9778546475555107E-004 diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz new file mode 100644 index 0000000..c60f65e --- /dev/null +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C -7.12e-06 -9.8e-07 1.182e-05 +H -0.66240763 -0.84974298 -0.17214912 +H -0.44721648 0.90120367 -0.42221426 +H 0.1469149 0.1351671 1.0726569 +H 0.96271583 -0.18662681 -0.47830535 diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz new file mode 100644 index 0000000..dfe712f --- /dev/null +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C 0.000000 0.000000 0.000000 +H -0.663099 -0.850591 -0.172320 +H -0.447702 0.902121 -0.422659 +H 0.147076 0.135290 1.073762 +H 0.963724 -0.186820 -0.478783 diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw new file mode 100644 index 0000000..49ee77e --- /dev/null +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -0,0 +1,54 @@ +#---------------------------------------------- +# Automatically generated with NWChem_Wrapper +#---------------------------------------------- + +start SP-NoInitXYZ-Mol_Methane_0 + +#---------------------------------------------- +# System Configuration +#---------------------------------------------- + +charge 0 # Charge of the molecule/ion + +memory total 4000 mb + +geometry noautosym + load initialGeometry.xyz +end + +#---------------------------------------------- +# Geometry Optimization in Vacuum +#---------------------------------------------- + +basis noprint + * library def2-svp +end + +scf # inner loop for orbital calcs + print low + maxiter 1000 +end + +driver # outer loop for atom moves + print low + maxiter 1000 +end + +task scf optimize + +#---------------------------------------------- +# Geometry Optimization with Solvation Model +#---------------------------------------------- + +cosmo + iscren -1 # Surrogate for infinite permittivity + lineq 1 # Iterative numerical algorithm + ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) + minbem 3 # Number of tessellation passes + do_gasphase false # Do not perform gasphase (o vacuum) calculations + do_cosmo_ks false # COSMO model (ks or yk) + do_cosmo_yk true # COSMO model (ks or yk) + print cosmo_mol_surface # Print segment areas (must be present) +end + +task scf optimize diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw new file mode 100644 index 0000000..46cb945 --- /dev/null +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1937 @@ + argument 1 = /users/cleung2/OpenSPGen-master/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + NWChem w/ OpenMP: maximum threads = 1 + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = crcfe02.crc.nd.edu + program = nwchem + date = Tue May 12 14:44:29 2026 + + compiled = Sat_Jun_10_18:29:55_2023 + source = /home/conda/feedstock_root/build_artifacts/nwchem_1686412801308/work + nwchem branch = 7.2.0 + nwchem revision = 588d996 + ga revision = 5.8.0 + use scalapack = T + input = /users/cleung2/OpenSPGen-master/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + prefix = SP-NoInitXYZ-Mol_Methane_0. + data base = ./SP-NoInitXYZ-Mol_Methane_0.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 131071996 doubles = 1000.0 Mbytes + stack = 131072001 doubles = 1000.0 Mbytes + global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) + total = 524287997 doubles = 4000.0 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) + + + ------ + auto-z + ------ + Looking for out-of-plane bends + 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 C 6.0000 0.00000010 0.00000000 -0.00000000 + 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 + 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 + 4 H 1.0000 0.14707610 0.13529000 1.07376200 + 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4083351945 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.09220 + 2 Stretch 1 3 1.09220 + 3 Stretch 1 4 1.09220 + 4 Stretch 1 5 1.09220 + 5 Bend 2 1 3 109.47119 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47123 + 9 Bend 3 1 5 109.47124 + 10 Bend 4 1 5 109.47123 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000010 0.00000000 -0.00000000 + H -0.66309890 -0.85059100 -0.17232000 + H -0.44770190 0.90212100 -0.42265900 + H 0.14707610 0.13529000 1.07376200 + H 0.96372410 -0.18682000 -0.47878300 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06396 | 1.09220 + 3 H | 1 C | 2.06396 | 1.09220 + 4 H | 1 C | 2.06396 | 1.09220 + 5 H | 1 C | 2.06396 | 1.09220 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171501103747 + One-electron energy = -79.582898113290 + Two-electron energy = 26.003061815049 + Nuclear repulsion energy = 13.408335194495 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 + 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 + 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 + 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.5 + + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.6s + + + Starting SCF solution at 0.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507904507 + One-electron energy = -79.623442681273 + Two-electron energy = 26.022084938566 + Nuclear repulsion energy = 13.429849838201 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507904507 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 + 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 + 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 + 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 0.8 + ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.9s + + + Starting SCF solution at 0.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507972604 + One-electron energy = -79.619761507356 + Two-electron energy = 26.020355706127 + Nuclear repulsion energy = 13.427897828626 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507972604 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 + 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 + 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 + 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.1 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.1 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000008 0.00000000 0.00000000 + 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 + 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 + 4 H 1.0000 0.14686174 0.13509300 1.07219761 + 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4278978286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000017334 0.0000000034 0.0000000017 + + + 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 2 1.09061 -0.00159 + 2 Stretch 1 3 1.09061 -0.00159 + 3 Stretch 1 4 1.09061 -0.00159 + 4 Stretch 1 5 1.09061 -0.00159 + 5 Bend 2 1 3 109.47122 0.00003 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 -0.00000 + 8 Bend 3 1 4 109.47122 -0.00001 + 9 Bend 3 1 5 109.47122 -0.00002 + 10 Bend 4 1 5 109.47122 -0.00001 + + + Task times cpu: 0.5s wall: 1.0s + + + NWChem Input Module + ------------------- + + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000016 0.00000000 0.00000000 2.000 + 2 -1.25124970 -1.60504240 -0.32516309 1.300 + 3 -0.84480099 1.70227783 -0.79754581 1.300 + 4 0.27752844 0.25528875 2.02615968 1.300 + 5 1.81852146 -0.35252417 -0.90345079 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 50, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 288 + molecular surface = 55.376 angstrom**2 + molecular volume = 30.984 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0966244496361413 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94888821801093159 + 10 1.4023536759743744 + 11 1.0494620327744804 + 12 1.4023536759743744 + 13 1.2508139783276178 + 14 0.37901818457020314 + 15 1.4023536759743744 + 16 1.3628737620988096 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.4595835210462812E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.17134793990358435 + 32 1.4023536759743744 + 33 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4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.2s + + + Starting SCF solution at 1.2s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = ******************** + sol phase energy = -40.1719337058 + (electrostatic) solvation energy = ******************** (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171933705825 + One-electron energy = -79.646289473430 + Two-electron energy = 26.030869238307 + Nuclear repulsion energy = 13.427897828626 + COSMO energy = 0.015588700672 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 + 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 + 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 + 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 + 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.6 + ok ok ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 30.985 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962217048655 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 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0.59246178661579396 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562375105639 + 279 0.54869770718372202 + 280 0.59249438463404180 + 281 0.57552426026680958 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.6s + + + Starting SCF solution at 1.6s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = ******************** + sol phase energy = -40.1719343060 + (electrostatic) solvation energy = ******************** (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171934306041 + One-electron energy = -79.635513627968 + Two-electron energy = 26.025810987366 + Nuclear repulsion energy = 13.422133684997 + COSMO energy = 0.015634649564 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept + new step= 1.00 predicted energy= -40.171934 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 30.985 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962217048655 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94624109189058148 + 10 1.4023536759743744 + 11 1.0469236026905384 + 12 1.4023536759743744 + 13 1.2493112625794973 + 14 0.37605629098174759 + 15 1.4023536759743744 + 16 1.3621836105115028 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.3785132061365172E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.16909085386329903 + 32 1.4023536759743744 + 33 7.8948202736102927E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1219269645774725 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 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0.59249438463404180 + 232 0.59249438463404180 + 233 0.38202886717510165 + 234 1.5191094533626606E-003 + 235 0.59249438463404180 + 236 0.18725005758542818 + 237 0.59249438463404180 + 238 3.1583048893955371E-002 + 239 0.59249438463404180 + 240 0.59249240279377335 + 241 0.59249438463404180 + 242 0.54741747226112125 + 243 0.59249438463404180 + 244 0.59249438463404180 + 245 2.5048839845283753E-003 + 246 3.0810211871868717E-003 + 247 0.17862677459822771 + 248 0.58724483982417541 + 249 2.0666684227607930E-002 + 250 0.59249438463404180 + 251 0.59249438463404180 + 252 0.58864191245573905 + 253 0.59249438463404180 + 254 0.59249438463404180 + 255 0.15979233390385250 + 256 0.17486721660472510 + 257 0.57958269876824475 + 258 0.59249438463404180 + 259 0.33202534480506507 + 260 0.59249438463404180 + 261 0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.59249438463404180 + 265 0.22953212313574300 + 266 0.59249438463404180 + 267 0.59249438463404180 + 268 0.41481239445774332 + 269 0.59249438463404180 + 270 3.5306120999431256E-002 + 271 0.12502180075919672 + 272 0.11879184442354655 + 273 1.7328477008830574E-003 + 274 0.59246178661579396 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562375105639 + 279 0.54869770718372202 + 280 0.59249438463404180 + 281 0.57552426026680958 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171934306041 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 + 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 + 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 + 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 + 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.9 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.9 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336850 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 -0.00109 + 9 Bend 3 1 5 109.46884 -0.00239 + 10 Bend 4 1 5 109.47288 0.00166 + + + Task times cpu: 0.5s wall: 0.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 20 31 + current total bytes 0 0 + maximum total bytes 80136 26464936 + maximum total K-bytes 81 26465 + maximum total M-bytes 1 27 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 1.0s wall: 2.4s diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw new file mode 100644 index 0000000..8e2aada --- /dev/null +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -0,0 +1,63 @@ + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.9 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336850 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 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b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..f2fd1a6 --- /dev/null +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,38 @@ + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 4.67 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 3.53 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz new file mode 100644 index 0000000..1e3600c --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -0,0 +1,291 @@ + 289 + cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q + Bq 1.9648263573641347 0.26403442252966136 0.26404722935175112 -3.9791883409259184E-006 + Bq 1.6888201733473889 0.28170102913469752 1.0336976250562584 -1.4845204812237601E-003 + Bq 1.6888201733473889 1.0336848182341687 0.28171383595678728 -1.0954120811200267E-003 + Bq 1.8440660466695207 0.54744496912895291 0.54745777595104261 -1.3440831101165914E-003 + Bq 0.26402828204863660 1.9648324978451592 0.26404722935175112 -8.3682875559250563E-004 + Bq 1.0336786777531439 1.6888263138284136 0.28171383595678728 -9.8410113951541249E-004 + Bq 0.28169488865367276 1.6888263138284136 1.0336976250562584 -1.3471573613316307E-003 + Bq 0.54743882864792814 1.8440721871505452 0.54745777595104261 -1.1381116350546487E-003 + Bq 1.3549887641988732 0.57268766396823367 1.3550077115019876 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0.33002120159095821 -0.53672864720385616 2.1703946076486953 5.7477545662922534E-004 + Bq 0.81881064657692371 -4.7939202217890699E-002 2.1703946076486953 6.9943547790944985E-004 + Bq 0.50275475625139499 -0.22067275687832741 2.2713044216067311 6.6216020412597628E-004 + Bq 0.33002120159095821 -0.96257060372032499 1.7445526511322269 1.8091221086726268E-004 + Bq 1.4240566161237771 -3.6455908345821922E-002 1.2442799122741923 2.5860652291483634E-007 + Bq 1.2446526030933924 -4.7939202217890699E-002 1.7445526511322269 3.6727392643217066E-004 + Bq 1.3455624170514282 -0.22067275687832741 1.4284967608066981 6.0792606021869050E-005 + Bq 0.51916250729509472 -0.74558019573295087 1.9534041996613214 4.1299991446202124E-004 + Bq 1.0276621951060183 -0.74558019573295087 1.4449045118503976 1.0216625822770132E-005 + Bq 1.0276621951060183 -0.23708050792202714 1.9534041996613214 5.2352666553163757E-004 + Bq 0.89747022260089326 -0.61538822322782571 1.8232122271561964 4.1425734719264796E-004 + Bq 2.2398575498298432 -1.5003798987192179E-002 -0.30668234558343871 4.6364001110229321E-004 + Bq 2.0604535367994581 -3.5205051151234036E-003 0.19359039327459557 1.6334808649731385E-004 + Bq 2.0604535367994581 0.48526893987084213 -0.29519905171136995 3.8064334701810279E-004 + Bq 2.1613633507574939 0.16921304954531330 -0.12246549705093325 3.3843466201353989E-004 + Bq 1.6346115802829893 0.91111089638731080 -0.29519905171136995 1.8670694305386536E-006 + Bq 1.8434631288120837 0.18562080058901304 0.40244194180369020 2.5017252935077766E-007 + Bq 1.8434631288120837 0.69412048839993679 -0.10605774600723351 6.9479700765320368E-005 + Bq 1.6346115802829893 -1.2843645094303022 -0.29519905171136995 3.1017136008668316E-004 + Bq 1.3185556899574606 -1.3852743233883378 -0.12246549705093325 5.9773418240214126E-006 + Bq 2.2398575498298432 -0.35824981405579914 -0.30668234558343871 5.1172550991056406E-004 + Bq 2.0604535367994581 -0.85852255291383339 -0.29519905171136995 5.5847566135924548E-004 + Bq 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2.0604535367994581 0.48526893987084213 -0.66141165452411455 5.0707430846445465E-004 + Bq 2.1613633507574939 0.16921304954531330 -0.83414520918455115 6.4507146853720165E-004 + Bq 1.6346115802829893 0.91111089638731080 -0.66141165452411455 9.0248221037294053E-005 + Bq 1.8434631288120837 0.18562080058901304 -1.3590526480391747 6.7754459683315275E-004 + Bq 1.8434631288120837 0.69412048839993679 -0.85055296022825089 4.1758327819202369E-004 + Bq 1.3349634410011602 0.69412048839993679 -1.3590526480391747 9.4191701338454956E-005 + Bq 1.7132711563069587 0.56392851589481163 -1.2288606755340497 4.9396221125255768E-004 + Bq 0.79109282635634814 -1.5003798987192179E-002 -1.7554470690569335 6.1538213636323329E-006 + Bq 0.79109282635634814 -0.35824981405579914 -1.7554470690569335 5.0619299793918332E-005 + Bq 0.77960953248427933 -0.85852255291383339 -1.5760430560265488 3.5455409329361271E-005 + Bq 0.77960953248427933 -1.2843645094303022 -1.1502010995100800 3.4440981084369511E-007 + Bq 1.1343388414249549 -0.35824981405579914 -1.7554470690569335 2.9537216711854228E-004 + Bq 1.1458221352970239 -0.85852255291383339 -1.5760430560265488 3.6431175609390822E-004 + Bq 1.6346115802829893 -0.36973310792786795 -1.5760430560265488 6.6717130296136361E-004 + Bq 1.3185556899574606 -0.54246666258830467 -1.6769528699845844 4.5308206450644716E-004 + Bq 1.1343388414249549 -1.4637685224606869 -0.64992836065204573 1.4902952365544990E-005 + Bq 1.1458221352970239 -1.2843645094303022 -1.1502010995100800 1.8216467444806655E-004 + Bq 1.6346115802829893 -1.2843645094303022 -0.66141165452411455 4.2756522843843698E-004 + Bq 1.3185556899574606 -1.3852743233883378 -0.83414520918455115 2.3260964610263463E-004 + Bq 2.2398575498298432 -0.35824981405579914 -0.64992836065204573 6.3717351698660261E-004 + Bq 2.0604535367994581 -0.85852255291383339 -0.66141165452411455 7.2308287184114572E-004 + Bq 2.0604535367994581 -0.36973310792786795 -1.1502010995100800 8.5325165083740986E-004 + Bq 2.1613633507574939 -0.54246666258830467 -0.83414520918455115 7.6823401103790672E-004 + Bq 1.3349634410011602 -1.0673741014429281 -1.3590526480391747 4.6508514201398213E-004 + Bq 1.8434631288120837 -1.0673741014429281 -0.85055296022825089 6.8896509007058764E-004 + Bq 1.8434631288120837 -0.55887441363200441 -1.3590526480391747 8.2865911112326384E-004 + Bq 1.7132711563069587 -0.93718212893780284 -1.2288606755340497 7.9778546476735933E-004 diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz new file mode 100644 index 0000000..c60f65e --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C -7.12e-06 -9.8e-07 1.182e-05 +H -0.66240763 -0.84974298 -0.17214912 +H -0.44721648 0.90120367 -0.42221426 +H 0.1469149 0.1351671 1.0726569 +H 0.96271583 -0.18662681 -0.47830535 diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz new file mode 100644 index 0000000..dfe712f --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C 0.000000 0.000000 0.000000 +H -0.663099 -0.850591 -0.172320 +H -0.447702 0.902121 -0.422659 +H 0.147076 0.135290 1.073762 +H 0.963724 -0.186820 -0.478783 diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw new file mode 100644 index 0000000..9d485a6 --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -0,0 +1,54 @@ +#---------------------------------------------- +# Automatically generated with NWChem_Wrapper +#---------------------------------------------- + +start SP-NoInitXYZ-Mol_Methane_0 + +#---------------------------------------------- +# System Configuration +#---------------------------------------------- + +charge 0 # Charge of the molecule/ion + +memory total 4000 mb + +geometry noautosym + load initialGeometry.xyz +end + +#---------------------------------------------- +# Geometry Optimization in Vacuum +#---------------------------------------------- + +basis noprint + * library def2-svp +end + +scf # inner loop for orbital calcs + print low + maxiter 1000 +end + +driver # outer loop for atom moves + print low + maxiter 1000 +end + +task scf optimize + +#---------------------------------------------- +# Geometry Optimization with Solvation Model +#---------------------------------------------- + +cosmo + iscren -1 # Surrogate for infinite permittivity + lineq 1 # Iterative numerical algorithm + ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) + minbem 3 # Number of tessellation passes + do_gasphase false # Do not perform gasphase (o vacuum) calculations + do_cosmo_ks true # COSMO model (ks or yk) + do_cosmo_yk false # COSMO model (ks or yk) + print cosmo_mol_surface # Print segment areas (must be present) +end + +task scf optimize diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw new file mode 100644 index 0000000..db96d44 --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1936 @@ + argument 1 = /users/cleung2/OpenSPGen-master/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = crcfe02.crc.nd.edu + program = nwchem + date = Tue May 12 14:44:40 2026 + + compiled = Thu_Oct_31_08:55:15_2024 + source = /home/conda/feedstock_root/build_artifacts/nwchem_1730356057992/work + nwchem branch = 7.2.3 + nwchem revision = c400b04 + ga revision = 5.8.0 + use scalapack = T + input = /users/cleung2/OpenSPGen-master/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + prefix = SP-NoInitXYZ-Mol_Methane_0. + data base = ./SP-NoInitXYZ-Mol_Methane_0.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 131071998 doubles = 1000.0 Mbytes + stack = 131071995 doubles = 1000.0 Mbytes + global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) + total = 524287993 doubles = 4000.0 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) + + + ------ + auto-z + ------ + Looking for out-of-plane bends + 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 C 6.0000 0.00000010 0.00000000 -0.00000000 + 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 + 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 + 4 H 1.0000 0.14707610 0.13529000 1.07376200 + 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4083351945 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.09220 + 2 Stretch 1 3 1.09220 + 3 Stretch 1 4 1.09220 + 4 Stretch 1 5 1.09220 + 5 Bend 2 1 3 109.47119 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47123 + 9 Bend 3 1 5 109.47124 + 10 Bend 4 1 5 109.47123 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000010 0.00000000 -0.00000000 + H -0.66309890 -0.85059100 -0.17232000 + H -0.44770190 0.90212100 -0.42265900 + H 0.14707610 0.13529000 1.07376200 + H 0.96372410 -0.18682000 -0.47878300 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06396 | 1.09220 + 3 H | 1 C | 2.06396 | 1.09220 + 4 H | 1 C | 2.06396 | 1.09220 + 5 H | 1 C | 2.06396 | 1.09220 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.5s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171501103747 + One-electron energy = -79.582898113291 + Two-electron energy = 26.003061815049 + Nuclear repulsion energy = 13.408335194495 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 + 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 + 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 + 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.8 + + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.9s + + + Starting SCF solution at 0.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507904507 + One-electron energy = -79.623442681274 + Two-electron energy = 26.022084938566 + Nuclear repulsion energy = 13.429849838201 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507904507 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 + 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 + 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 + 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.1 + ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.3s + + + Starting SCF solution at 1.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507972598 + One-electron energy = -79.619761507348 + Two-electron energy = 26.020355706124 + Nuclear repulsion energy = 13.427897828626 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507972598 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 + 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 + 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 + 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000008 0.00000000 0.00000000 + 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 + 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 + 4 H 1.0000 0.14686174 0.13509300 1.07219761 + 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4278978286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000017334 0.0000000034 0.0000000017 + + + 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 2 1.09061 -0.00159 + 2 Stretch 1 3 1.09061 -0.00159 + 3 Stretch 1 4 1.09061 -0.00159 + 4 Stretch 1 5 1.09061 -0.00159 + 5 Bend 2 1 3 109.47122 0.00003 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 -0.00000 + 8 Bend 3 1 4 109.47122 -0.00001 + 9 Bend 3 1 5 109.47122 -0.00002 + 10 Bend 4 1 5 109.47122 -0.00001 + + + Task times cpu: 0.5s wall: 1.2s + + + NWChem Input Module + ------------------- + + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000016 0.00000000 0.00000000 2.000 + 2 -1.25124970 -1.60504240 -0.32516309 1.300 + 3 -0.84480099 1.70227783 -0.79754581 1.300 + 4 0.27752844 0.25528875 2.02615968 1.300 + 5 1.81852146 -0.35252417 -0.90345079 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 50, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 288 + molecular surface = 55.376 angstrom**2 + molecular volume = 30.984 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0966244496373192 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94888821801096346 + 10 1.4023536759743744 + 11 1.0494620327744097 + 12 1.4023536759743744 + 13 1.2508139783275642 + 14 0.37901818456922032 + 15 1.4023536759743744 + 16 1.3628737620985936 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.4595835210466580E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.17134793990414113 + 32 1.4023536759743744 + 33 8.2807898209455236E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1237737631263496 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 1.4023536759743744 + 42 7.1393818081751742E-002 + 43 1.3297124369335676 + 44 1.4023536759743744 + 45 1.4023536759743744 + 46 1.4023536759743744 + 47 1.4023536759743744 + 48 1.4023536759743744 + 49 1.4023536759743744 + 50 1.4023536759743744 + 51 0.70271068577942253 + 52 1.4023536759743744 + 53 1.4023536759743744 + 54 1.4023536759743744 + 55 0.53286039257514040 + 56 1.4023536759743744 + 57 1.2816102020390222E-002 + 58 1.4019990331142644 + 59 6.1446727266964570E-004 + 60 1.4023536759743744 + 61 1.4023536759743744 + 62 1.4023536759743744 + 63 1.4023536759743744 + 64 0.45521294510032190 + 65 1.4023536759743744 + 66 1.4023536759743744 + 67 1.4023536759743744 + 68 0.12212545919533775 + 69 1.4023536759743744 + 70 1.4023536759743744 + 71 1.2741176130950016 + 72 1.4023536759743744 + 73 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0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.22792440114815091 + 265 0.59249438463404180 + 266 0.59249438463404180 + 267 0.41322689528993151 + 268 0.59249438463404180 + 269 3.4612437630798382E-002 + 270 0.12367189163986571 + 271 0.11748265565110692 + 272 1.6300329755179884E-003 + 273 0.59245176727532212 + 274 0.59249438463404180 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.13833408670426356 + 278 0.54785914444884898 + 279 0.59249438463404180 + 280 0.57503844305362040 + 281 0.59249438463404180 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.6s + + + Starting SCF solution at 1.6s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719337058 + (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171933705820 + One-electron energy = -79.646289473425 + Two-electron energy = 26.030869238308 + Nuclear repulsion energy = 13.427897828626 + COSMO energy = 0.015588700671 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 + 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 + 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 + 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 + 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.9 + ok ok ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 30.985 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962217164633 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 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0.59246178661569782 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562373874796 + 279 0.54869770717566413 + 280 0.59249438463404180 + 281 0.57552426026234005 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 2.0s + + + Starting SCF solution at 2.1s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719343060 + (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171934306025 + One-electron energy = -79.635513628089 + Two-electron energy = 26.025810987434 + Nuclear repulsion energy = 13.422133685067 + COSMO energy = 0.015634649564 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept + new step= 1.00 predicted energy= -40.171934 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 30.985 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions 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0.59249438463404180 + 270 3.5306120991755674E-002 + 271 0.12502180074458036 + 272 0.11879184440986706 + 273 1.7328476998512542E-003 + 274 0.59246178661569782 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562373874796 + 279 0.54869770717566413 + 280 0.59249438463404180 + 281 0.57552426026234005 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171934306025 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 + 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 + 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 + 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 + 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336851 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 -0.00109 + 9 Bend 3 1 5 109.46884 -0.00239 + 10 Bend 4 1 5 109.47288 0.00166 + + + Task times cpu: 0.4s wall: 0.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 20 31 + current total bytes 0 0 + maximum total bytes 80120 26464952 + maximum total K-bytes 81 26465 + maximum total M-bytes 1 27 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 0.9s wall: 2.9s diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw new file mode 100644 index 0000000..9ba5934 --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -0,0 +1,63 @@ + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336851 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 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b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..ee7d474 --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,20 @@ + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 6.8 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz new file mode 100644 index 0000000..3d8171e --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -0,0 +1,498 @@ + 248 + cosmo charges (= -Bq-charge) (coordinates in 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b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/input.nw new file mode 100644 index 0000000..5681932 --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -0,0 +1,53 @@ +#---------------------------------------------- +# Automatically generated with NWChem_Wrapper +#---------------------------------------------- + +start SP-NoInitXYZ-Mol_Methane_0 + +#---------------------------------------------- +# System Configuration +#---------------------------------------------- + +charge 0 # Charge of the molecule/ion + +memory total 4000 mb + +geometry noautosym + load initialGeometry.xyz +end + +#---------------------------------------------- +# Geometry Optimization in Vacuum +#---------------------------------------------- + +basis noprint + * library def2-svp +end + +scf # inner loop for orbital calcs + print low + maxiter 1000 +end + +driver # outer loop for atom moves + print low + maxiter 1000 +end + +task scf optimize + +#---------------------------------------------- +# Geometry Optimization with Solvation Model +#---------------------------------------------- + +cosmo + iscren -1 # Surrogate for infinite permittivity + lineq 1 # Iterative numerical algorithm + ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) + minbem 3 # Number of tessellation passes + do_gasphase false # Do not perform gasphase (o vacuum) calculations + do_cosmo_ks true # COSMO model (ks or yk) + print cosmo_mol_surface # Print segment areas (must be present) +end + +task scf optimize diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/output.nw new file mode 100644 index 0000000..f24e9cc --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1815 @@ + argument 1 = /users/cleung2/OpenSPGen-master/results/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = d32cepyc187.crc.nd.edu + program = nwchem + date = Tue Apr 7 15:24:57 2026 + + compiled = Wed_Dec_11_22:44:27_2024 + source = /opt/crc/n/nwchem/7.2-new/nwchem-7.2.3-release + nwchem branch = 7.2.3 + nwchem revision = N/A + ga revision = 5.8.0 + use scalapack = F + input = /users/cleung2/OpenSPGen-master/results/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + prefix = SP-NoInitXYZ-Mol_Methane_0. + data base = ./SP-NoInitXYZ-Mol_Methane_0.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 131072000 doubles = 1000.0 Mbytes + stack = 131071997 doubles = 1000.0 Mbytes + global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) + total = 524287997 doubles = 4000.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /tmp + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000010 0.00000000 -0.00000000 + 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 + 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 + 4 H 1.0000 0.14707610 0.13529000 1.07376200 + 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4083351945 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.09220 + 2 Stretch 1 3 1.09220 + 3 Stretch 1 4 1.09220 + 4 Stretch 1 5 1.09220 + 5 Bend 2 1 3 109.47119 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47123 + 9 Bend 3 1 5 109.47124 + 10 Bend 4 1 5 109.47123 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000010 0.00000000 -0.00000000 + H -0.66309890 -0.85059100 -0.17232000 + H -0.44770190 0.90212100 -0.42265900 + H 0.14707610 0.13529000 1.07376200 + H 0.96372410 -0.18682000 -0.47878300 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06396 | 1.09220 + 3 H | 1 C | 2.06396 | 1.09220 + 4 H | 1 C | 2.06396 | 1.09220 + 5 H | 1 C | 2.06396 | 1.09220 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /opt/crc/n/nwchem/7.2-new/nwchem-7.2.3-release/src/basis/libraries/> + + + + NWChem Geometry Optimization + ---------------------------- + + + no constraints, skipping 0.000000000000000E+000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 29.7s + + + Starting SCF solution at 45.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171501103774 + One-electron energy = -79.582898113307 + Two-electron energy = 26.003061815038 + Nuclear repulsion energy = 13.408335194495 + + Time for solution = 188.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 + 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 + 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 + 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 + + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 264.4 + + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 287.5s + + + Starting SCF solution at 295.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507904534 + One-electron energy = -79.623442681262 + Two-electron energy = 26.022084938525 + Nuclear repulsion energy = 13.429849838203 + + Time for solution = 93.9s + + + Line search: + step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507904534 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 + 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 + 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 + 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 442.3 + ok ok + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 465.3s + + + Starting SCF solution at 472.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507972598 + One-electron energy = -79.619761507760 + Two-electron energy = 26.020355706555 + Nuclear repulsion energy = 13.427897828607 + + Time for solution = 94.1s + + + Line search: + step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507972598 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 + 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 + 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 + 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 619.8 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 619.8 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000008 0.00000000 0.00000000 + 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 + 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 + 4 H 1.0000 0.14686174 0.13509300 1.07219761 + 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4278978286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000017334 0.0000000035 0.0000000016 + + + 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 2 1.09061 -0.00159 + 2 Stretch 1 3 1.09061 -0.00159 + 3 Stretch 1 4 1.09061 -0.00159 + 4 Stretch 1 5 1.09061 -0.00159 + 5 Bend 2 1 3 109.47122 0.00003 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 -0.00000 + 8 Bend 3 1 4 109.47122 -0.00001 + 9 Bend 3 1 5 109.47122 -0.00002 + 10 Bend 4 1 5 109.47122 -0.00001 + + + Task times cpu: 618.6s wall: 618.6s + + + NWChem Input Module + ------------------- + + + + + NWChem Geometry Optimization + ---------------------------- + + + no constraints, skipping 0.000000000000000E+000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = scale + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000016 0.00000000 0.00000000 2.000 + 2 -1.25124970 -1.60504240 -0.32516309 1.300 + 3 -0.84480099 1.70227783 -0.79754581 1.300 + 4 0.27752844 0.25528875 2.02615968 1.300 + 5 1.81852146 -0.35252417 -0.90345079 1.300 + number of segments per atom = 128 + number of points per atom = 512 + atom ( nspa, nppa ) + ---------------------- + 1 ( 89, 275 ) 275 + 2 ( 39, 139 ) 139 + 3 ( 42, 138 ) 138 + 4 ( 39, 131 ) 131 + 5 ( 39, 137 ) 137 + number of -cosmo- surface points = 248 + molecular surface = 49.604 angstrom**2 + molecular volume = 27.795 angstrom**3 + G(cav/disp) = 1.108 kcal/mol + SEGMENT SURFACES = + ------------------ + 1 0.35059 1 + 2 1.40235 1 + 3 1.40235 1 + 4 1.40235 1 + 5 1.05177 1 + 6 1.40235 1 + 7 1.40235 1 + 8 1.40235 1 + 9 0.35059 1 + 10 1.40235 1 + 11 0.35059 1 + 12 1.05177 1 + 13 0.35059 1 + 14 0.35059 1 + 15 1.40235 1 + 16 1.05177 1 + 17 1.40235 1 + 18 1.05177 1 + 19 1.40235 1 + 20 1.40235 1 + 21 1.40235 1 + 22 1.05177 1 + 23 1.40235 1 + 24 1.40235 1 + 25 1.05177 1 + 26 1.05177 1 + 27 1.05177 1 + 28 1.40235 1 + 29 1.05177 1 + 30 0.35059 1 + 31 1.40235 1 + 32 0.35059 1 + 33 1.40235 1 + 34 1.40235 1 + 35 1.05177 1 + 36 0.35059 1 + 37 1.40235 1 + 38 1.40235 1 + 39 1.40235 1 + 40 1.40235 1 + 41 0.35059 1 + 42 0.70118 1 + 43 1.40235 1 + 44 1.05177 1 + 45 1.40235 1 + 46 1.40235 1 + 47 1.05177 1 + 48 1.40235 1 + 49 1.40235 1 + 50 0.35059 1 + 51 1.05177 1 + 52 1.40235 1 + 53 1.05177 1 + 54 0.35059 1 + 55 1.40235 1 + 56 0.35059 1 + 57 1.05177 1 + 58 0.35059 1 + 59 1.40235 1 + 60 1.05177 1 + 61 1.40235 1 + 62 1.40235 1 + 63 0.35059 1 + 64 1.40235 1 + 65 1.40235 1 + 66 1.40235 1 + 67 0.35059 1 + 68 1.40235 1 + 69 1.05177 1 + 70 0.35059 1 + 71 1.40235 1 + 72 1.40235 1 + 73 1.40235 1 + 74 1.40235 1 + 75 1.05177 1 + 76 1.05177 1 + 77 0.35059 1 + 78 0.35059 1 + 79 1.05177 1 + 80 0.70118 1 + 81 1.40235 1 + 82 1.40235 1 + 83 1.40235 1 + 84 1.40235 1 + 85 1.40235 1 + 86 1.40235 1 + 87 1.40235 1 + 88 1.40235 1 + 89 0.35059 1 + 90 0.44437 2 + 91 0.59249 2 + 92 0.44437 2 + 93 0.59249 2 + 94 0.59249 2 + 95 0.59249 2 + 96 0.59249 2 + 97 0.59249 2 + 98 0.59249 2 + 99 0.44437 2 + 100 0.59249 2 + 101 0.59249 2 + 102 0.59249 2 + 103 0.59249 2 + 104 0.44437 2 + 105 0.44437 2 + 106 0.44437 2 + 107 0.44437 2 + 108 0.14812 2 + 109 0.59249 2 + 110 0.59249 2 + 111 0.44437 2 + 112 0.59249 2 + 113 0.59249 2 + 114 0.59249 2 + 115 0.59249 2 + 116 0.59249 2 + 117 0.59249 2 + 118 0.59249 2 + 119 0.59249 2 + 120 0.59249 2 + 121 0.59249 2 + 122 0.59249 2 + 123 0.59249 2 + 124 0.14812 2 + 125 0.59249 2 + 126 0.59249 2 + 127 0.59249 2 + 128 0.14812 2 + 129 0.59249 3 + 130 0.14812 3 + 131 0.14812 3 + 132 0.44437 3 + 133 0.59249 3 + 134 0.44437 3 + 135 0.59249 3 + 136 0.59249 3 + 137 0.14812 3 + 138 0.59249 3 + 139 0.44437 3 + 140 0.14812 3 + 141 0.59249 3 + 142 0.44437 3 + 143 0.14812 3 + 144 0.59249 3 + 145 0.44437 3 + 146 0.59249 3 + 147 0.44437 3 + 148 0.59249 3 + 149 0.59249 3 + 150 0.14812 3 + 151 0.59249 3 + 152 0.29625 3 + 153 0.59249 3 + 154 0.59249 3 + 155 0.59249 3 + 156 0.59249 3 + 157 0.59249 3 + 158 0.59249 3 + 159 0.59249 3 + 160 0.59249 3 + 161 0.59249 3 + 162 0.59249 3 + 163 0.59249 3 + 164 0.59249 3 + 165 0.59249 3 + 166 0.59249 3 + 167 0.59249 3 + 168 0.59249 3 + 169 0.29625 3 + 170 0.29625 3 + 171 0.59249 4 + 172 0.59249 4 + 173 0.59249 4 + 174 0.59249 4 + 175 0.59249 4 + 176 0.29625 4 + 177 0.59249 4 + 178 0.14812 4 + 179 0.59249 4 + 180 0.29625 4 + 181 0.59249 4 + 182 0.59249 4 + 183 0.59249 4 + 184 0.59249 4 + 185 0.59249 4 + 186 0.59249 4 + 187 0.59249 4 + 188 0.14812 4 + 189 0.59249 4 + 190 0.59249 4 + 191 0.44437 4 + 192 0.59249 4 + 193 0.59249 4 + 194 0.59249 4 + 195 0.59249 4 + 196 0.14812 4 + 197 0.14812 4 + 198 0.44437 4 + 199 0.44437 4 + 200 0.14812 4 + 201 0.59249 4 + 202 0.59249 4 + 203 0.59249 4 + 204 0.59249 4 + 205 0.14812 4 + 206 0.59249 4 + 207 0.59249 4 + 208 0.59249 4 + 209 0.59249 4 + 210 0.59249 5 + 211 0.44437 5 + 212 0.59249 5 + 213 0.59249 5 + 214 0.44437 5 + 215 0.59249 5 + 216 0.59249 5 + 217 0.44437 5 + 218 0.59249 5 + 219 0.44437 5 + 220 0.14812 5 + 221 0.14812 5 + 222 0.44437 5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- high level = 4 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 651.0s + + + Starting SCF solution at 658.6s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719417100 + (electrostatic) solvation energy = 40.1719417100 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171941709989 + One-electron energy = -79.646697379028 + Two-electron energy = 26.031044415243 + Nuclear repulsion energy = 13.427897828607 + COSMO energy = 0.015813425188 + + Time for solution = 196.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000055 -0.000048 -0.000024 + 2 H -1.251250 -1.605042 -0.325163 0.000198 0.000291 0.000039 + 3 H -0.844801 1.702278 -0.797546 0.000093 -0.000265 0.000151 + 4 H 0.277528 0.255289 2.026160 -0.000040 -0.000038 -0.000326 + 5 H 1.818521 -0.352524 -0.903451 -0.000306 0.000060 0.000159 + + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17194171 0.0D+00 0.00035 0.00021 0.00000 0.00000 888.3 + ok ok ok ok + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = scale + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00011236 0.00005399 0.00004554 2.000 + 2 -1.25173291 -1.60587698 -0.32521236 1.300 + 3 -0.84495617 1.70307727 -0.79798763 1.300 + 4 0.27761384 0.25531203 2.02706315 1.300 + 5 1.81918666 -0.35256632 -0.90390869 1.300 + number of segments per atom = 128 + number of points per atom = 512 + atom ( nspa, nppa ) + ---------------------- + 1 ( 89, 275 ) 275 + 2 ( 39, 139 ) 139 + 3 ( 42, 139 ) 139 + 4 ( 39, 131 ) 131 + 5 ( 39, 137 ) 137 + number of -cosmo- surface points = 248 + molecular surface = 49.646 angstrom**2 + molecular volume = 27.813 angstrom**3 + G(cav/disp) = 1.108 kcal/mol + SEGMENT SURFACES = + ------------------ + 1 0.35059 1 + 2 1.40235 1 + 3 1.40235 1 + 4 1.40235 1 + 5 1.05177 1 + 6 1.40235 1 + 7 1.40235 1 + 8 1.40235 1 + 9 0.35059 1 + 10 1.40235 1 + 11 0.35059 1 + 12 1.05177 1 + 13 0.35059 1 + 14 0.35059 1 + 15 1.40235 1 + 16 1.05177 1 + 17 1.40235 1 + 18 1.05177 1 + 19 1.40235 1 + 20 1.40235 1 + 21 1.40235 1 + 22 1.05177 1 + 23 1.40235 1 + 24 1.40235 1 + 25 1.05177 1 + 26 1.05177 1 + 27 1.05177 1 + 28 1.40235 1 + 29 1.05177 1 + 30 0.35059 1 + 31 1.40235 1 + 32 0.35059 1 + 33 1.40235 1 + 34 1.40235 1 + 35 1.05177 1 + 36 0.35059 1 + 37 1.40235 1 + 38 1.40235 1 + 39 1.40235 1 + 40 1.40235 1 + 41 0.35059 1 + 42 0.70118 1 + 43 1.40235 1 + 44 1.05177 1 + 45 1.40235 1 + 46 1.40235 1 + 47 1.05177 1 + 48 1.40235 1 + 49 1.40235 1 + 50 0.35059 1 + 51 1.05177 1 + 52 1.40235 1 + 53 1.05177 1 + 54 0.35059 1 + 55 1.40235 1 + 56 0.35059 1 + 57 1.05177 1 + 58 0.35059 1 + 59 1.40235 1 + 60 1.05177 1 + 61 1.40235 1 + 62 1.40235 1 + 63 0.35059 1 + 64 1.40235 1 + 65 1.40235 1 + 66 1.40235 1 + 67 0.35059 1 + 68 1.40235 1 + 69 1.05177 1 + 70 0.35059 1 + 71 1.40235 1 + 72 1.40235 1 + 73 1.40235 1 + 74 1.40235 1 + 75 1.05177 1 + 76 1.05177 1 + 77 0.35059 1 + 78 0.35059 1 + 79 1.05177 1 + 80 0.70118 1 + 81 1.40235 1 + 82 1.40235 1 + 83 1.40235 1 + 84 1.40235 1 + 85 1.40235 1 + 86 1.40235 1 + 87 1.40235 1 + 88 1.40235 1 + 89 0.35059 1 + 90 0.44437 2 + 91 0.59249 2 + 92 0.44437 2 + 93 0.59249 2 + 94 0.59249 2 + 95 0.59249 2 + 96 0.59249 2 + 97 0.59249 2 + 98 0.59249 2 + 99 0.44437 2 + 100 0.59249 2 + 101 0.59249 2 + 102 0.59249 2 + 103 0.59249 2 + 104 0.44437 2 + 105 0.44437 2 + 106 0.44437 2 + 107 0.44437 2 + 108 0.14812 2 + 109 0.59249 2 + 110 0.59249 2 + 111 0.44437 2 + 112 0.59249 2 + 113 0.59249 2 + 114 0.59249 2 + 115 0.59249 2 + 116 0.59249 2 + 117 0.59249 2 + 118 0.59249 2 + 119 0.59249 2 + 120 0.59249 2 + 121 0.59249 2 + 122 0.59249 2 + 123 0.59249 2 + 124 0.14812 2 + 125 0.59249 2 + 126 0.59249 2 + 127 0.59249 2 + 128 0.14812 2 + 129 0.59249 3 + 130 0.14812 3 + 131 0.14812 3 + 132 0.44437 3 + 133 0.59249 3 + 134 0.44437 3 + 135 0.59249 3 + 136 0.59249 3 + 137 0.14812 3 + 138 0.59249 3 + 139 0.44437 3 + 140 0.14812 3 + 141 0.59249 3 + 142 0.44437 3 + 143 0.14812 3 + 144 0.59249 3 + 145 0.44437 3 + 146 0.59249 3 + 147 0.44437 3 + 148 0.59249 3 + 149 0.59249 3 + 150 0.14812 3 + 151 0.59249 3 + 152 0.44437 3 + 153 0.59249 3 + 154 0.59249 3 + 155 0.59249 3 + 156 0.59249 3 + 157 0.59249 3 + 158 0.59249 3 + 159 0.59249 3 + 160 0.59249 3 + 161 0.59249 3 + 162 0.59249 3 + 163 0.59249 3 + 164 0.59249 3 + 165 0.59249 3 + 166 0.59249 3 + 167 0.59249 3 + 168 0.59249 3 + 169 0.29625 3 + 170 0.29625 3 + 171 0.59249 4 + 172 0.59249 4 + 173 0.59249 4 + 174 0.59249 4 + 175 0.59249 4 + 176 0.29625 4 + 177 0.59249 4 + 178 0.14812 4 + 179 0.59249 4 + 180 0.29625 4 + 181 0.59249 4 + 182 0.59249 4 + 183 0.59249 4 + 184 0.59249 4 + 185 0.59249 4 + 186 0.59249 4 + 187 0.59249 4 + 188 0.14812 4 + 189 0.59249 4 + 190 0.59249 4 + 191 0.44437 4 + 192 0.59249 4 + 193 0.59249 4 + 194 0.59249 4 + 195 0.59249 4 + 196 0.14812 4 + 197 0.14812 4 + 198 0.44437 4 + 199 0.44437 4 + 200 0.14812 4 + 201 0.59249 4 + 202 0.59249 4 + 203 0.59249 4 + 204 0.59249 4 + 205 0.14812 4 + 206 0.59249 4 + 207 0.59249 4 + 208 0.59249 4 + 209 0.59249 4 + 210 0.59249 5 + 211 0.44437 5 + 212 0.59249 5 + 213 0.59249 5 + 214 0.44437 5 + 215 0.59249 5 + 216 0.59249 5 + 217 0.44437 5 + 218 0.59249 5 + 219 0.44437 5 + 220 0.14812 5 + 221 0.14812 5 + 222 0.44437 5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- high level = 4 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 913.7s + + + Starting SCF solution at 921.2s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719423469 + (electrostatic) solvation energy = 40.1719423469 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171942346906 + One-electron energy = -79.635912457304 + Two-electron energy = 26.025981432840 + Nuclear repulsion energy = 13.422128415457 + COSMO energy = 0.015860262101 + + Time for solution = 113.9s + + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.8D-07 energy= -40.171942 mode=accept + new step= 1.00 predicted energy= -40.171942 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = scale + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00011236 0.00005399 0.00004554 2.000 + 2 -1.25173291 -1.60587698 -0.32521236 1.300 + 3 -0.84495617 1.70307727 -0.79798763 1.300 + 4 0.27761384 0.25531203 2.02706315 1.300 + 5 1.81918666 -0.35256632 -0.90390869 1.300 + number of segments per atom = 128 + number of points per atom = 512 + atom ( nspa, nppa ) + ---------------------- + 1 ( 89, 275 ) 275 + 2 ( 39, 139 ) 139 + 3 ( 42, 139 ) 139 + 4 ( 39, 131 ) 131 + 5 ( 39, 137 ) 137 + number of -cosmo- surface points = 248 + molecular surface = 49.646 angstrom**2 + molecular volume = 27.813 angstrom**3 + G(cav/disp) = 1.108 kcal/mol + SEGMENT SURFACES = + ------------------ + 1 0.35059 1 + 2 1.40235 1 + 3 1.40235 1 + 4 1.40235 1 + 5 1.05177 1 + 6 1.40235 1 + 7 1.40235 1 + 8 1.40235 1 + 9 0.35059 1 + 10 1.40235 1 + 11 0.35059 1 + 12 1.05177 1 + 13 0.35059 1 + 14 0.35059 1 + 15 1.40235 1 + 16 1.05177 1 + 17 1.40235 1 + 18 1.05177 1 + 19 1.40235 1 + 20 1.40235 1 + 21 1.40235 1 + 22 1.05177 1 + 23 1.40235 1 + 24 1.40235 1 + 25 1.05177 1 + 26 1.05177 1 + 27 1.05177 1 + 28 1.40235 1 + 29 1.05177 1 + 30 0.35059 1 + 31 1.40235 1 + 32 0.35059 1 + 33 1.40235 1 + 34 1.40235 1 + 35 1.05177 1 + 36 0.35059 1 + 37 1.40235 1 + 38 1.40235 1 + 39 1.40235 1 + 40 1.40235 1 + 41 0.35059 1 + 42 0.70118 1 + 43 1.40235 1 + 44 1.05177 1 + 45 1.40235 1 + 46 1.40235 1 + 47 1.05177 1 + 48 1.40235 1 + 49 1.40235 1 + 50 0.35059 1 + 51 1.05177 1 + 52 1.40235 1 + 53 1.05177 1 + 54 0.35059 1 + 55 1.40235 1 + 56 0.35059 1 + 57 1.05177 1 + 58 0.35059 1 + 59 1.40235 1 + 60 1.05177 1 + 61 1.40235 1 + 62 1.40235 1 + 63 0.35059 1 + 64 1.40235 1 + 65 1.40235 1 + 66 1.40235 1 + 67 0.35059 1 + 68 1.40235 1 + 69 1.05177 1 + 70 0.35059 1 + 71 1.40235 1 + 72 1.40235 1 + 73 1.40235 1 + 74 1.40235 1 + 75 1.05177 1 + 76 1.05177 1 + 77 0.35059 1 + 78 0.35059 1 + 79 1.05177 1 + 80 0.70118 1 + 81 1.40235 1 + 82 1.40235 1 + 83 1.40235 1 + 84 1.40235 1 + 85 1.40235 1 + 86 1.40235 1 + 87 1.40235 1 + 88 1.40235 1 + 89 0.35059 1 + 90 0.44437 2 + 91 0.59249 2 + 92 0.44437 2 + 93 0.59249 2 + 94 0.59249 2 + 95 0.59249 2 + 96 0.59249 2 + 97 0.59249 2 + 98 0.59249 2 + 99 0.44437 2 + 100 0.59249 2 + 101 0.59249 2 + 102 0.59249 2 + 103 0.59249 2 + 104 0.44437 2 + 105 0.44437 2 + 106 0.44437 2 + 107 0.44437 2 + 108 0.14812 2 + 109 0.59249 2 + 110 0.59249 2 + 111 0.44437 2 + 112 0.59249 2 + 113 0.59249 2 + 114 0.59249 2 + 115 0.59249 2 + 116 0.59249 2 + 117 0.59249 2 + 118 0.59249 2 + 119 0.59249 2 + 120 0.59249 2 + 121 0.59249 2 + 122 0.59249 2 + 123 0.59249 2 + 124 0.14812 2 + 125 0.59249 2 + 126 0.59249 2 + 127 0.59249 2 + 128 0.14812 2 + 129 0.59249 3 + 130 0.14812 3 + 131 0.14812 3 + 132 0.44437 3 + 133 0.59249 3 + 134 0.44437 3 + 135 0.59249 3 + 136 0.59249 3 + 137 0.14812 3 + 138 0.59249 3 + 139 0.44437 3 + 140 0.14812 3 + 141 0.59249 3 + 142 0.44437 3 + 143 0.14812 3 + 144 0.59249 3 + 145 0.44437 3 + 146 0.59249 3 + 147 0.44437 3 + 148 0.59249 3 + 149 0.59249 3 + 150 0.14812 3 + 151 0.59249 3 + 152 0.44437 3 + 153 0.59249 3 + 154 0.59249 3 + 155 0.59249 3 + 156 0.59249 3 + 157 0.59249 3 + 158 0.59249 3 + 159 0.59249 3 + 160 0.59249 3 + 161 0.59249 3 + 162 0.59249 3 + 163 0.59249 3 + 164 0.59249 3 + 165 0.59249 3 + 166 0.59249 3 + 167 0.59249 3 + 168 0.59249 3 + 169 0.29625 3 + 170 0.29625 3 + 171 0.59249 4 + 172 0.59249 4 + 173 0.59249 4 + 174 0.59249 4 + 175 0.59249 4 + 176 0.29625 4 + 177 0.59249 4 + 178 0.14812 4 + 179 0.59249 4 + 180 0.29625 4 + 181 0.59249 4 + 182 0.59249 4 + 183 0.59249 4 + 184 0.59249 4 + 185 0.59249 4 + 186 0.59249 4 + 187 0.59249 4 + 188 0.14812 4 + 189 0.59249 4 + 190 0.59249 4 + 191 0.44437 4 + 192 0.59249 4 + 193 0.59249 4 + 194 0.59249 4 + 195 0.59249 4 + 196 0.14812 4 + 197 0.14812 4 + 198 0.44437 4 + 199 0.44437 4 + 200 0.14812 4 + 201 0.59249 4 + 202 0.59249 4 + 203 0.59249 4 + 204 0.59249 4 + 205 0.14812 4 + 206 0.59249 4 + 207 0.59249 4 + 208 0.59249 4 + 209 0.59249 4 + 210 0.59249 5 + 211 0.44437 5 + 212 0.59249 5 + 213 0.59249 5 + 214 0.44437 5 + 215 0.59249 5 + 216 0.59249 5 + 217 0.44437 5 + 218 0.59249 5 + 219 0.44437 5 + 220 0.14812 5 + 221 0.14812 5 + 222 0.44437 5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- high level = 4 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171942346906 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000112 0.000054 0.000046 0.000017 -0.000004 -0.000006 + 2 H -1.251733 -1.605877 -0.325212 -0.000003 0.000002 -0.000008 + 3 H -0.844956 1.703077 -0.797988 -0.000013 0.000002 0.000018 + 4 H 0.277614 0.255312 2.027063 0.000004 -0.000008 -0.000000 + 5 H 1.819187 -0.352566 -0.903909 -0.000005 0.000008 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 1092.9 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 1092.9 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00005946 0.00002857 0.00002410 + 2 H 1.0000 -0.66238858 -0.84979356 -0.17209498 + 3 H 1.0000 -0.44713158 0.90122975 -0.42227690 + 4 H 1.0000 0.14690693 0.13510532 1.07267570 + 5 H 1.0000 0.96267219 -0.18657008 -0.47832791 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221284155 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0005627454 0.0002699646 0.0002276812 + + + 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 2 1.09110 0.00049 + 2 Stretch 1 3 1.09104 0.00043 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09110 0.00049 + 5 Bend 2 1 3 109.48413 0.01291 + 6 Bend 2 1 4 109.46783 -0.00339 + 7 Bend 2 1 5 109.46630 -0.00492 + 8 Bend 3 1 4 109.47913 0.00791 + 9 Bend 3 1 5 109.45865 -0.01257 + 10 Bend 4 1 5 109.47129 0.00006 + + + Task times cpu: 472.8s wall: 472.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 21 31 + current total bytes 0 0 + maximum total bytes 2651760 26464968 + maximum total K-bytes 2652 26465 + maximum total M-bytes 3 27 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 1093.8s wall: 1093.8s diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw new file mode 100644 index 0000000..b8fbfbd --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -0,0 +1,63 @@ + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 1092.9 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00005946 0.00002857 0.00002410 + 2 H 1.0000 -0.66238858 -0.84979356 -0.17209498 + 3 H 1.0000 -0.44713158 0.90122975 -0.42227690 + 4 H 1.0000 0.14690693 0.13510532 1.07267570 + 5 H 1.0000 0.96267219 -0.18657008 -0.47832791 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221284155 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0005627454 0.0002699646 0.0002276812 + + + 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 2 1.09110 0.00049 + 2 Stretch 1 3 1.09104 0.00043 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09110 0.00049 + 5 Bend 2 1 3 109.48413 0.01291 + 6 Bend 2 1 4 109.46783 -0.00339 + 7 Bend 2 1 5 109.46630 -0.00492 + 8 Bend 3 1 4 109.47913 0.00791 + 9 Bend 3 1 5 109.45865 -0.01257 + 10 Bend 4 1 5 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Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/results/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 1096.48 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/results/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 1096.58 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz new file mode 100644 index 0000000..ead8756 --- /dev/null +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -0,0 +1,291 @@ + 289 + cosmo charges (= 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2.0604535368022372 0.48526893987013142 -0.29519905171201055 3.8064334700399521E-004 + Bq 2.1613633507602725 0.16921304954460265 -0.12246549705157386 3.3843466200134353E-004 + Bq 1.6346115802857684 0.91111089638660026 -0.29519905171201055 1.8670694311385355E-006 + Bq 1.8434631288148631 0.18562080058830238 0.40244194180304960 2.5017252944101658E-007 + Bq 1.8434631288148631 0.69412048839922602 -0.10605774600787413 6.9479700768224702E-005 + Bq 1.6346115802857684 -1.2843645094310130 -0.29519905171201055 3.1017136007787928E-004 + Bq 1.3185556899602395 -1.3852743233890485 -0.12246549705157386 5.9773418249201086E-006 + Bq 2.2398575498326219 -0.35824981405650980 -0.30668234558407936 5.1172550989814593E-004 + Bq 2.0604535368022372 -0.85852255291454416 -0.29519905171201055 5.5847566134407901E-004 + Bq 2.0604535368022372 -0.36973310792857861 0.19359039327395497 2.9640330809052937E-004 + Bq 2.1613633507602725 -0.54246666258901521 -0.12246549705157386 4.5671858947132511E-004 + Bq 1.8434631288148631 -1.0673741014436386 -0.10605774600787413 3.8662977612635458E-004 + Bq 1.8434631288148631 -0.55887441363271495 0.40244194180304960 1.3286867468368405E-004 + Bq 1.7132711563097378 -0.93718212893851360 0.27224996929792444 9.1867945308887286E-005 + Bq 1.1343388414277338 -1.5003798987902854E-002 -1.7554470690575741 2.0389831889566884E-004 + Bq 1.6346115802857684 -3.5205051158340786E-003 -1.5760430560271894 5.9577219143090363E-004 + Bq 1.1458221352998028 0.48526893987013142 -1.5760430560271894 1.8129682396797129E-005 + Bq 1.3185556899602395 0.16921304954460265 -1.6769528699852250 3.0389688980261755E-004 + Bq 2.2398575498326219 -1.5003798987902854E-002 -0.64992836065268633 5.9017957962594243E-004 + Bq 2.0604535368022372 -3.5205051158340786E-003 -1.1502010995107206 7.8748089463816185E-004 + Bq 2.0604535368022372 0.48526893987013142 -0.66141165452475514 5.0707430844847904E-004 + Bq 2.1613633507602725 0.16921304954460265 -0.83414520918519175 6.4507146852066800E-004 + Bq 1.6346115802857684 0.91111089638660026 -0.66141165452475514 9.0248221038701523E-005 + Bq 1.8434631288148631 0.18562080058830238 -1.3590526480398153 6.7754459681264626E-004 + Bq 1.8434631288148631 0.69412048839922602 -0.85055296022889149 4.1758327817483475E-004 + Bq 1.3349634410039390 0.69412048839922602 -1.3590526480398153 9.4191701331438691E-005 + Bq 1.7132711563097378 0.56392851589410087 -1.2288606755346902 4.9396221123167953E-004 + Bq 0.79109282635912703 -1.5003798987902854E-002 -1.7554470690575741 6.1538213638945557E-006 + Bq 0.79109282635912703 -0.35824981405650980 -1.7554470690575741 5.0619299795184409E-005 + Bq 0.77960953248705822 -0.85852255291454416 -1.5760430560271894 3.5455409330028530E-005 + Bq 0.77960953248705822 -1.2843645094310130 -1.1502010995107206 3.4440981093601370E-007 + Bq 1.1343388414277338 -0.35824981405650980 -1.7554470690575741 2.9537216710508359E-004 + Bq 1.1458221352998028 -0.85852255291454416 -1.5760430560271894 3.6431175607822041E-004 + Bq 1.6346115802857684 -0.36973310792857861 -1.5760430560271894 6.6717130294262383E-004 + Bq 1.3185556899602395 -0.54246666258901521 -1.6769528699852250 4.5308206449066422E-004 + Bq 1.1343388414277338 -1.4637685224613977 -0.64992836065268633 1.4902952365759006E-005 + Bq 1.1458221352998028 -1.2843645094310130 -1.1502010995107206 1.8216467443850798E-004 + Bq 1.6346115802857684 -1.2843645094310130 -0.66141165452475514 4.2756522842404501E-004 + Bq 1.3185556899602395 -1.3852743233890485 -0.83414520918519175 2.3260964609189363E-004 + Bq 2.2398575498326219 -0.35824981405650980 -0.64992836065268633 6.3717351697174340E-004 + Bq 2.0604535368022372 -0.85852255291454416 -0.66141165452475514 7.2308287182304290E-004 + Bq 2.0604535368022372 -0.36973310792857861 -1.1502010995107206 8.5325165081630305E-004 + Bq 2.1613633507602725 -0.54246666258901521 -0.83414520918519175 7.6823401101987416E-004 + Bq 1.3349634410039390 -1.0673741014436386 -1.3590526480398153 4.6508514199573289E-004 + Bq 1.8434631288148631 -1.0673741014436386 -0.85055296022889149 6.8896509005179787E-004 + Bq 1.8434631288148631 -0.55887441363271495 -1.3590526480398153 8.2865911110192056E-004 + Bq 1.7132711563097378 -0.93718212893851360 -1.2288606755346902 7.9778546474502227E-004 diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz new file mode 100644 index 0000000..c60f65e --- /dev/null +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C -7.12e-06 -9.8e-07 1.182e-05 +H -0.66240763 -0.84974298 -0.17214912 +H -0.44721648 0.90120367 -0.42221426 +H 0.1469149 0.1351671 1.0726569 +H 0.96271583 -0.18662681 -0.47830535 diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz new file mode 100644 index 0000000..dfe712f --- /dev/null +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C 0.000000 0.000000 0.000000 +H -0.663099 -0.850591 -0.172320 +H -0.447702 0.902121 -0.422659 +H 0.147076 0.135290 1.073762 +H 0.963724 -0.186820 -0.478783 diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw new file mode 100644 index 0000000..49ee77e --- /dev/null +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -0,0 +1,54 @@ +#---------------------------------------------- +# Automatically generated with NWChem_Wrapper +#---------------------------------------------- + +start SP-NoInitXYZ-Mol_Methane_0 + +#---------------------------------------------- +# System Configuration +#---------------------------------------------- + +charge 0 # Charge of the molecule/ion + +memory total 4000 mb + +geometry noautosym + load initialGeometry.xyz +end + +#---------------------------------------------- +# Geometry Optimization in Vacuum +#---------------------------------------------- + +basis noprint + * library def2-svp +end + +scf # inner loop for orbital calcs + print low + maxiter 1000 +end + +driver # outer loop for atom moves + print low + maxiter 1000 +end + +task scf optimize + +#---------------------------------------------- +# Geometry Optimization with Solvation Model +#---------------------------------------------- + +cosmo + iscren -1 # Surrogate for infinite permittivity + lineq 1 # Iterative numerical algorithm + ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) + minbem 3 # Number of tessellation passes + do_gasphase false # Do not perform gasphase (o vacuum) calculations + do_cosmo_ks false # COSMO model (ks or yk) + do_cosmo_yk true # COSMO model (ks or yk) + print cosmo_mol_surface # Print segment areas (must be present) +end + +task scf optimize diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw new file mode 100644 index 0000000..431cc0b --- /dev/null +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1936 @@ + argument 1 = /users/cleung2/OpenSPGen-master/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = crcfe02.crc.nd.edu + program = nwchem + date = Tue May 12 14:44:51 2026 + + compiled = Thu_Oct_31_08:55:15_2024 + source = /home/conda/feedstock_root/build_artifacts/nwchem_1730356057992/work + nwchem branch = 7.2.3 + nwchem revision = c400b04 + ga revision = 5.8.0 + use scalapack = T + input = /users/cleung2/OpenSPGen-master/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + prefix = SP-NoInitXYZ-Mol_Methane_0. + data base = ./SP-NoInitXYZ-Mol_Methane_0.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 131071998 doubles = 1000.0 Mbytes + stack = 131071995 doubles = 1000.0 Mbytes + global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) + total = 524287993 doubles = 4000.0 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) + + + ------ + auto-z + ------ + Looking for out-of-plane bends + 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 C 6.0000 0.00000010 0.00000000 -0.00000000 + 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 + 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 + 4 H 1.0000 0.14707610 0.13529000 1.07376200 + 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4083351945 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.09220 + 2 Stretch 1 3 1.09220 + 3 Stretch 1 4 1.09220 + 4 Stretch 1 5 1.09220 + 5 Bend 2 1 3 109.47119 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47123 + 9 Bend 3 1 5 109.47124 + 10 Bend 4 1 5 109.47123 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000010 0.00000000 -0.00000000 + H -0.66309890 -0.85059100 -0.17232000 + H -0.44770190 0.90212100 -0.42265900 + H 0.14707610 0.13529000 1.07376200 + H 0.96372410 -0.18682000 -0.47878300 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06396 | 1.09220 + 3 H | 1 C | 2.06396 | 1.09220 + 4 H | 1 C | 2.06396 | 1.09220 + 5 H | 1 C | 2.06396 | 1.09220 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171501103747 + One-electron energy = -79.582898113291 + Two-electron energy = 26.003061815049 + Nuclear repulsion energy = 13.408335194495 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 + 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 + 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 + 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.5 + + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.5s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507904518 + One-electron energy = -79.623442681282 + Two-electron energy = 26.022084938564 + Nuclear repulsion energy = 13.429849838201 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507904518 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 + 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 + 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 + 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 0.7 + ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.8s + + + Starting SCF solution at 0.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507972587 + One-electron energy = -79.619761507337 + Two-electron energy = 26.020355706128 + Nuclear repulsion energy = 13.427897828621 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507972587 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 + 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 + 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 + 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 0.9 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 0.9 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000008 0.00000000 0.00000000 + 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 + 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 + 4 H 1.0000 0.14686174 0.13509300 1.07219761 + 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4278978286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000017334 0.0000000034 0.0000000017 + + + 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 2 1.09061 -0.00159 + 2 Stretch 1 3 1.09061 -0.00159 + 3 Stretch 1 4 1.09061 -0.00159 + 4 Stretch 1 5 1.09061 -0.00159 + 5 Bend 2 1 3 109.47122 0.00003 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 -0.00000 + 8 Bend 3 1 4 109.47122 -0.00001 + 9 Bend 3 1 5 109.47122 -0.00002 + 10 Bend 4 1 5 109.47122 -0.00001 + + + Task times cpu: 0.4s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000016 0.00000000 0.00000000 2.000 + 2 -1.25124970 -1.60504240 -0.32516309 1.300 + 3 -0.84480099 1.70227783 -0.79754581 1.300 + 4 0.27752844 0.25528875 2.02615968 1.300 + 5 1.81852146 -0.35252417 -0.90345079 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 50, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 288 + molecular surface = 55.376 angstrom**2 + molecular volume = 30.984 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0966244496351332 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94888821800853185 + 10 1.4023536759743744 + 11 1.0494620327722142 + 12 1.4023536759743744 + 13 1.2508139783268446 + 14 0.37901818456888814 + 15 1.4023536759743744 + 16 1.3628737620986211 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.4595835210058316E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.17134793990260583 + 32 1.4023536759743744 + 33 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4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.0s + + + Starting SCF solution at 1.0s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719337058 + (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171933705809 + One-electron energy = -79.646289473420 + Two-electron energy = 26.030869238317 + Nuclear repulsion energy = 13.427897828621 + COSMO energy = 0.015588700672 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 + 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 + 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 + 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 + 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.5 + ok ok ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 30.985 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962216942564 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 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0.59246178661573878 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562374644775 + 279 0.54869770717989508 + 280 0.59249438463404180 + 281 0.57552426026501613 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.5s + + + Starting SCF solution at 1.6s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719343061 + (electrostatic) solvation energy = 40.1719343061 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171934306051 + One-electron energy = -79.635513628037 + Two-electron energy = 26.025810987395 + Nuclear repulsion energy = 13.422133685027 + COSMO energy = 0.015634649564 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept + new step= 1.00 predicted energy= -40.171934 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 30.985 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions 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0.59249438463404180 + 270 3.5306120994387950E-002 + 271 0.12502180074983588 + 272 0.11879184441533058 + 273 1.7328477003437281E-003 + 274 0.59246178661573878 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562374644775 + 279 0.54869770717989508 + 280 0.59249438463404180 + 281 0.57552426026501613 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171934306051 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 + 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 + 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 + 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 + 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.8 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.8 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336850 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 -0.00109 + 9 Bend 3 1 5 109.46884 -0.00239 + 10 Bend 4 1 5 109.47288 0.00166 + + + Task times cpu: 0.4s wall: 0.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 20 31 + current total bytes 0 0 + maximum total bytes 80120 26464952 + maximum total K-bytes 81 26465 + maximum total M-bytes 1 27 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 0.9s wall: 2.2s diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw new file mode 100644 index 0000000..ca4165e --- /dev/null +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -0,0 +1,63 @@ + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.8 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336850 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 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b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..87637b3 --- /dev/null +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,38 @@ + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 5.34 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 4.69 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz new file mode 100644 index 0000000..37ee112 --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -0,0 +1,291 @@ + 289 + cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q + Bq 1.9648263573637299 0.26403442252974657 0.26404722935203173 -3.9791891032889762E-006 + Bq 1.6888201733469843 0.28170102913478268 1.0336976250565391 -1.4845204799635878E-003 + Bq 1.6888201733469843 1.0336848182342542 0.28171383595706789 -1.0954120807244536E-003 + Bq 1.8440660466691159 0.54744496912903817 0.54745777595132328 -1.3440831106811258E-003 + Bq 0.26402828204823203 1.9648324978452443 0.26404722935203173 -8.3682875553314133E-004 + Bq 1.0336786777527394 1.6888263138284987 0.28171383595706789 -9.8410114002375152E-004 + Bq 0.28169488865326819 1.6888263138284987 1.0336976250565393 -1.3471573615724765E-003 + Bq 0.54743882864752358 1.8440721871506303 0.54745777595132328 -1.1381116351981667E-003 + Bq 1.3549887641984686 0.57268766396831883 1.3550077115022683 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-0.54246666258836806 -0.83414520918527235 7.6823401157577790E-004 + Bq 1.3349634410020017 -1.0673741014429914 -1.3590526480398959 4.6508514180465998E-004 + Bq 1.8434631288129253 -1.0673741014429914 -0.85055296022897209 6.8896508993684501E-004 + Bq 1.8434631288129253 -0.55887441363206780 -1.3590526480398959 8.2865911099317703E-004 + Bq 1.7132711563078002 -0.93718212893786634 -1.2288606755347709 7.9778546457615084E-004 diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz new file mode 100644 index 0000000..c60f65e --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C -7.12e-06 -9.8e-07 1.182e-05 +H -0.66240763 -0.84974298 -0.17214912 +H -0.44721648 0.90120367 -0.42221426 +H 0.1469149 0.1351671 1.0726569 +H 0.96271583 -0.18662681 -0.47830535 diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz new file mode 100644 index 0000000..dfe712f --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C 0.000000 0.000000 0.000000 +H -0.663099 -0.850591 -0.172320 +H -0.447702 0.902121 -0.422659 +H 0.147076 0.135290 1.073762 +H 0.963724 -0.186820 -0.478783 diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw new file mode 100644 index 0000000..9d485a6 --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -0,0 +1,54 @@ +#---------------------------------------------- +# Automatically generated with NWChem_Wrapper +#---------------------------------------------- + +start SP-NoInitXYZ-Mol_Methane_0 + +#---------------------------------------------- +# System Configuration +#---------------------------------------------- + +charge 0 # Charge of the molecule/ion + +memory total 4000 mb + +geometry noautosym + load initialGeometry.xyz +end + +#---------------------------------------------- +# Geometry Optimization in Vacuum +#---------------------------------------------- + +basis noprint + * library def2-svp +end + +scf # inner loop for orbital calcs + print low + maxiter 1000 +end + +driver # outer loop for atom moves + print low + maxiter 1000 +end + +task scf optimize + +#---------------------------------------------- +# Geometry Optimization with Solvation Model +#---------------------------------------------- + +cosmo + iscren -1 # Surrogate for infinite permittivity + lineq 1 # Iterative numerical algorithm + ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) + minbem 3 # Number of tessellation passes + do_gasphase false # Do not perform gasphase (o vacuum) calculations + do_cosmo_ks true # COSMO model (ks or yk) + do_cosmo_yk false # COSMO model (ks or yk) + print cosmo_mol_surface # Print segment areas (must be present) +end + +task scf optimize diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw new file mode 100644 index 0000000..e32aca8 --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1937 @@ + argument 1 = /users/cleung2/OpenSPGen-master/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.3.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2025 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = crcfe02.crc.nd.edu + program = nwchem + date = Tue May 12 14:45:03 2026 + + compiled = Wed_Dec_10_07:02:44_2025 + source = /home/conda/feedstock_root/build_artifacts/bld/rattler-build_nwchem_1765343020/work + nwchem branch = 7.3.0 + nwchem revision = 3272822 + ga revision = 5.9.2 + use scalapack = T + input = /users/cleung2/OpenSPGen-master/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + prefix = SP-NoInitXYZ-Mol_Methane_0. + data base = ./SP-NoInitXYZ-Mol_Methane_0.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 131071998 doubles = 1000.0 Mbytes + stack = 131071995 doubles = 1000.0 Mbytes + global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) + total = 524287993 doubles = 4000.0 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) + + + ------ + auto-z + ------ + Looking for out-of-plane bends + 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 C 6.0000 0.00000010 0.00000000 -0.00000000 + 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 + 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 + 4 H 1.0000 0.14707610 0.13529000 1.07376200 + 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4083351945 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.09220 + 2 Stretch 1 3 1.09220 + 3 Stretch 1 4 1.09220 + 4 Stretch 1 5 1.09220 + 5 Bend 2 1 3 109.47119 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47123 + 9 Bend 3 1 5 109.47124 + 10 Bend 4 1 5 109.47123 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000010 0.00000000 -0.00000000 + H -0.66309890 -0.85059100 -0.17232000 + H -0.44770190 0.90212100 -0.42265900 + H 0.14707610 0.13529000 1.07376200 + H 0.96372410 -0.18682000 -0.47878300 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06396 | 1.09220 + 3 H | 1 C | 2.06396 | 1.09220 + 4 H | 1 C | 2.06396 | 1.09220 + 5 H | 1 C | 2.06396 | 1.09220 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.5s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171501103747 + One-electron energy = -79.582898113291 + Two-electron energy = 26.003061815049 + Nuclear repulsion energy = 13.408335194495 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 + 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 + 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 + 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.7 + + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.8s + + + Starting SCF solution at 0.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507904517 + One-electron energy = -79.623442681278 + Two-electron energy = 26.022084938561 + Nuclear repulsion energy = 13.429849838201 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507904517 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 + 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 + 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 + 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.4 + ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.5s + + + Starting SCF solution at 1.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507972576 + One-electron energy = -79.619761507327 + Two-electron energy = 26.020355706127 + Nuclear repulsion energy = 13.427897828625 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507972576 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 + 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 + 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 + 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.7 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.7 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000008 0.00000000 0.00000000 + 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 + 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 + 4 H 1.0000 0.14686174 0.13509300 1.07219761 + 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4278978286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000017334 0.0000000034 0.0000000017 + + + 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 2 1.09061 -0.00159 + 2 Stretch 1 3 1.09061 -0.00159 + 3 Stretch 1 4 1.09061 -0.00159 + 4 Stretch 1 5 1.09061 -0.00159 + 5 Bend 2 1 3 109.47122 0.00003 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 -0.00000 + 8 Bend 3 1 4 109.47122 -0.00001 + 9 Bend 3 1 5 109.47122 -0.00002 + 10 Bend 4 1 5 109.47122 -0.00001 + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000016 0.00000000 0.00000000 2.000 + 2 -1.25124970 -1.60504240 -0.32516309 1.300 + 3 -0.84480099 1.70227783 -0.79754581 1.300 + 4 0.27752844 0.25528875 2.02615968 1.300 + 5 1.81852146 -0.35252417 -0.90345079 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 50, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 288 + molecular surface = 55.376 angstrom**2 + molecular volume = 37.421 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0966244496361772 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94888821801080503 + 10 1.4023536759743744 + 11 1.0494620327736690 + 12 1.4023536759743744 + 13 1.2508139783271477 + 14 0.37901818456977798 + 15 1.4023536759743744 + 16 1.3628737620987037 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.4595835210421227E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.17134793990400601 + 32 1.4023536759743744 + 33 8.2807898208854484E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1237737631266864 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 1.4023536759743744 + 42 7.1393818081243732E-002 + 43 1.3297124369334161 + 44 1.4023536759743744 + 45 1.4023536759743744 + 46 1.4023536759743744 + 47 1.4023536759743744 + 48 1.4023536759743744 + 49 1.4023536759743744 + 50 1.4023536759743744 + 51 0.70271068577763174 + 52 1.4023536759743744 + 53 1.4023536759743744 + 54 1.4023536759743744 + 55 0.53286039257590534 + 56 1.4023536759743744 + 57 1.2816102020524741E-002 + 58 1.4019990331142727 + 59 6.1446727262518366E-004 + 60 1.4023536759743744 + 61 1.4023536759743744 + 62 1.4023536759743744 + 63 1.4023536759743744 + 64 0.45521294510109100 + 65 1.4023536759743744 + 66 1.4023536759743744 + 67 1.4023536759743744 + 68 0.12212545919555044 + 69 1.4023536759743744 + 70 1.4023536759743744 + 71 1.2741176130952350 + 72 1.4023536759743744 + 73 1.4023536759743744 + 74 1.4023536759743744 + 75 1.4023536759743744 + 76 1.4023536759743744 + 77 1.4023536759743744 + 78 0.33939738255472812 + 79 0.16690947095150996 + 80 1.4023536759743744 + 81 0.53426384734320254 + 82 1.4023536759743744 + 83 1.4023536759743744 + 84 1.4023536759743744 + 85 1.4023536759743744 + 86 1.4023536759743744 + 87 1.4023536759743744 + 88 1.4023536759743744 + 89 1.4023536759743744 + 90 1.4905370571078654E-002 + 91 0.50887083575427072 + 92 8.7469875560810206E-002 + 93 5.2598080742406364E-002 + 94 3.2841337640760353E-002 + 95 0.17258074077503149 + 96 1.3464008488826756E-004 + 97 0.59249438463404180 + 98 0.58781585958120663 + 99 0.59249438463404180 + 100 0.59249438463404180 + 101 0.59249438463404180 + 102 0.59249438463404180 + 103 0.59249438463404180 + 104 0.59249438463404180 + 105 0.58109550304819524 + 106 0.59249438463404180 + 107 0.59249438463404180 + 108 0.59249438463404180 + 109 0.59249438463404180 + 110 0.54074699889002054 + 111 8.7870302395428423E-002 + 112 0.56488622249951526 + 113 1.6659216496720127E-003 + 114 0.12511786909332123 + 115 0.57078272171577338 + 116 0.53079626569425231 + 117 0.27929454784156210 + 118 3.9687673443800156E-002 + 119 0.12676302567996170 + 120 0.59161671760182677 + 121 0.59249438463404180 + 122 0.57934041633260303 + 123 0.59249438463404180 + 124 0.59249438463404180 + 125 0.59249438463404180 + 126 0.59249438463404180 + 127 0.59249438463404180 + 128 0.59249438463404180 + 129 0.59249438463404180 + 130 0.59249438463404180 + 131 0.59249438463404180 + 132 0.59249438463404180 + 133 0.59249438463404180 + 134 0.59249438463404180 + 135 0.45734226122457350 + 136 0.59249438463404180 + 137 0.59249438463404180 + 138 0.20569064223476549 + 139 0.59249438463404180 + 140 0.48261379492387979 + 141 0.59249438463404180 + 142 0.40562652540830951 + 143 0.42971943093716813 + 144 0.58872629190235160 + 145 0.59249438463404180 + 146 0.59141085524906356 + 147 0.59249438463404180 + 148 0.59249438463404180 + 149 0.48257472382349231 + 150 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0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.22792440114897394 + 265 0.59249438463404180 + 266 0.59249438463404180 + 267 0.41322689529070389 + 268 0.59249438463404180 + 269 3.4612437631096254E-002 + 270 0.12367189164041066 + 271 0.11748265565158360 + 272 1.6300329755505286E-003 + 273 0.59245176727532667 + 274 0.59249438463404180 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.13833408670469124 + 278 0.54785914444913930 + 279 0.59249438463404180 + 280 0.57503844305378649 + 281 0.59249438463404180 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.8s + + + Starting SCF solution at 1.9s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719337058 + (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171933705797 + One-electron energy = -79.646289473403 + Two-electron energy = 26.030869238308 + Nuclear repulsion energy = 13.427897828625 + COSMO energy = 0.015588700673 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 + 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 + 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 + 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 + 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 2.1 + ok ok ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 37.423 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962217121625 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94624109191089090 + 10 1.4023536759743744 + 11 1.0469236027183890 + 12 1.4023536759743744 + 13 1.2493112625987872 + 14 0.37605629100469956 + 15 1.4023536759743744 + 16 1.3621836105172334 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.3785132069240519E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.16909085387095421 + 32 1.4023536759743744 + 33 7.8948202750362198E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1219269645893846 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 1.4023536759743744 + 42 7.0227423768943059E-002 + 43 1.3288682638623430 + 44 1.4023536759743744 + 45 1.4023536759743744 + 46 1.4023536759743744 + 47 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0.59246178661573112 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562374303109 + 279 0.54869770717845601 + 280 0.59249438463404180 + 281 0.57552426026389358 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 2.2s + + + Starting SCF solution at 2.2s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719343060 + (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171934306030 + One-electron energy = -79.635513628036 + Two-electron energy = 26.025810987400 + Nuclear repulsion energy = 13.422133685042 + COSMO energy = 0.015634649565 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept + new step= 1.00 predicted energy= -40.171934 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 37.423 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962217121625 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94624109191089090 + 10 1.4023536759743744 + 11 1.0469236027183890 + 12 1.4023536759743744 + 13 1.2493112625987872 + 14 0.37605629100469956 + 15 1.4023536759743744 + 16 1.3621836105172334 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.3785132069240519E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.16909085387095421 + 32 1.4023536759743744 + 33 7.8948202750362198E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1219269645893846 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 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0.59249438463404180 + 270 3.5306120994393606E-002 + 271 0.12502180074960689 + 272 0.11879184441457898 + 273 1.7328477002078162E-003 + 274 0.59246178661573112 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562374303109 + 279 0.54869770717845601 + 280 0.59249438463404180 + 281 0.57552426026389358 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171934306030 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 + 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 + 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 + 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 + 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.5 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.5 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336850 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 -0.00109 + 9 Bend 3 1 5 109.46884 -0.00239 + 10 Bend 4 1 5 109.47288 0.00166 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 20 31 + current total bytes 0 0 + maximum total bytes 80120 26464952 + maximum total K-bytes 81 26465 + maximum total M-bytes 1 27 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 3.0s wall: 3.0s diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw new file mode 100644 index 0000000..7a2ed11 --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -0,0 +1,63 @@ + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.5 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336850 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 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b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..64113c1 --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,100 @@ + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : FileNotFoundError +Exception message : [Errno 2] No such file or directory: '/users/cleung2/OpenSPGen-master/sp-compare/nw73/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz' +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 104, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 193, in generateSP + segmentCoordinates,segmentCharges=nwc.readCOSMO(cosmoPath) + File: /users/cleung2/OpenSPGen-master/Python/lib/NWChem_Wrapper.py, line 148, in readCOSMO + with open(cosmoPath,'r') as file: + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 0.92 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 2 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : FileNotFoundError +Exception message : [Errno 2] No such file or directory: '/users/cleung2/OpenSPGen-master/sp-compare/nw73/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz' +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 104, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 193, in generateSP + segmentCoordinates,segmentCharges=nwc.readCOSMO(cosmoPath) + File: /users/cleung2/OpenSPGen-master/Python/lib/NWChem_Wrapper.py, line 148, in readCOSMO + with open(cosmoPath,'r') as file: + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 0.13 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 6.43 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 7.5 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz new file mode 100644 index 0000000..add2708 --- /dev/null +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz 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-0.36973310793047587 -1.5760430560232284 6.6717130294959579E-004 + Bq 1.3185556899642219 -0.54246666259091258 -1.6769528699812639 4.5308206492189706E-004 + Bq 1.1343388414317164 -1.4637685224632948 -0.64992836064872528 1.4902952195299211E-005 + Bq 1.1458221353037852 -1.2843645094329101 -1.1502010995067595 1.8216467423767097E-004 + Bq 1.6346115802897510 -1.2843645094329101 -0.66141165452079398 4.2756522834618092E-004 + Bq 1.3185556899642219 -1.3852743233909457 -0.83414520918123070 2.3260964615758056E-004 + Bq 2.2398575498366040 -0.35824981405840706 -0.64992836064872528 6.3717351722110849E-004 + Bq 2.0604535368062198 -0.85852255291644142 -0.66141165452079398 7.2308287195855755E-004 + Bq 2.0604535368062198 -0.36973310793047587 -1.1502010995067597 8.5325165093041251E-004 + Bq 2.1613633507642551 -0.54246666259091258 -0.83414520918123070 7.6823401155475608E-004 + Bq 1.3349634410079216 -1.0673741014455360 -1.3590526480358540 4.6508514176864322E-004 + Bq 1.8434631288188452 -1.0673741014455360 -0.85055296022493043 6.8896508991315129E-004 + Bq 1.8434631288188452 -0.55887441363461232 -1.3590526480358540 8.2865911095897382E-004 + Bq 1.7132711563137202 -0.93718212894041097 -1.2288606755307290 7.9778546454006621E-004 diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz new file mode 100644 index 0000000..c60f65e --- /dev/null +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C -7.12e-06 -9.8e-07 1.182e-05 +H -0.66240763 -0.84974298 -0.17214912 +H -0.44721648 0.90120367 -0.42221426 +H 0.1469149 0.1351671 1.0726569 +H 0.96271583 -0.18662681 -0.47830535 diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz new file mode 100644 index 0000000..dfe712f --- /dev/null +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz @@ -0,0 +1,7 @@ +5 + +C 0.000000 0.000000 0.000000 +H -0.663099 -0.850591 -0.172320 +H -0.447702 0.902121 -0.422659 +H 0.147076 0.135290 1.073762 +H 0.963724 -0.186820 -0.478783 diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw new file mode 100644 index 0000000..49ee77e --- /dev/null +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -0,0 +1,54 @@ +#---------------------------------------------- +# Automatically generated with NWChem_Wrapper +#---------------------------------------------- + +start SP-NoInitXYZ-Mol_Methane_0 + +#---------------------------------------------- +# System Configuration +#---------------------------------------------- + +charge 0 # Charge of the molecule/ion + +memory total 4000 mb + +geometry noautosym + load initialGeometry.xyz +end + +#---------------------------------------------- +# Geometry Optimization in Vacuum +#---------------------------------------------- + +basis noprint + * library def2-svp +end + +scf # inner loop for orbital calcs + print low + maxiter 1000 +end + +driver # outer loop for atom moves + print low + maxiter 1000 +end + +task scf optimize + +#---------------------------------------------- +# Geometry Optimization with Solvation Model +#---------------------------------------------- + +cosmo + iscren -1 # Surrogate for infinite permittivity + lineq 1 # Iterative numerical algorithm + ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) + minbem 3 # Number of tessellation passes + do_gasphase false # Do not perform gasphase (o vacuum) calculations + do_cosmo_ks false # COSMO model (ks or yk) + do_cosmo_yk true # COSMO model (ks or yk) + print cosmo_mol_surface # Print segment areas (must be present) +end + +task scf optimize diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw new file mode 100644 index 0000000..81ce39e --- /dev/null +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1937 @@ + argument 1 = /users/cleung2/OpenSPGen-master/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.3.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2025 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = crcfe02.crc.nd.edu + program = nwchem + date = Tue May 12 14:45:14 2026 + + compiled = Wed_Dec_10_07:02:44_2025 + source = /home/conda/feedstock_root/build_artifacts/bld/rattler-build_nwchem_1765343020/work + nwchem branch = 7.3.0 + nwchem revision = 3272822 + ga revision = 5.9.2 + use scalapack = T + input = /users/cleung2/OpenSPGen-master/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw + prefix = SP-NoInitXYZ-Mol_Methane_0. + data base = ./SP-NoInitXYZ-Mol_Methane_0.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 131071998 doubles = 1000.0 Mbytes + stack = 131071995 doubles = 1000.0 Mbytes + global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) + total = 524287993 doubles = 4000.0 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) + + + ------ + auto-z + ------ + Looking for out-of-plane bends + 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 C 6.0000 0.00000010 0.00000000 -0.00000000 + 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 + 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 + 4 H 1.0000 0.14707610 0.13529000 1.07376200 + 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4083351945 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.09220 + 2 Stretch 1 3 1.09220 + 3 Stretch 1 4 1.09220 + 4 Stretch 1 5 1.09220 + 5 Bend 2 1 3 109.47119 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47123 + 9 Bend 3 1 5 109.47124 + 10 Bend 4 1 5 109.47123 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000010 0.00000000 -0.00000000 + H -0.66309890 -0.85059100 -0.17232000 + H -0.44770190 0.90212100 -0.42265900 + H 0.14707610 0.13529000 1.07376200 + H 0.96372410 -0.18682000 -0.47878300 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06396 | 1.09220 + 3 H | 1 C | 2.06396 | 1.09220 + 4 H | 1 C | 2.06396 | 1.09220 + 5 H | 1 C | 2.06396 | 1.09220 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.4s + + + Starting SCF solution at 0.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171501103747 + One-electron energy = -79.582898113291 + Two-electron energy = 26.003061815049 + Nuclear repulsion energy = 13.408335194495 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 + 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 + 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 + 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.7 + + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.7s + + + Starting SCF solution at 0.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507904512 + One-electron energy = -79.623442681274 + Two-electron energy = 26.022084938562 + Nuclear repulsion energy = 13.429849838201 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507904512 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 + 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 + 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 + 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.2 + ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.2s + + + Starting SCF solution at 1.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -40.171507972593 + One-electron energy = -79.619761507344 + Two-electron energy = 26.020355706127 + Nuclear repulsion energy = 13.427897828624 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept + new step= 1.00 predicted energy= -40.171508 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171507972593 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 + 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 + 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 + 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000008 0.00000000 0.00000000 + 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 + 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 + 4 H 1.0000 0.14686174 0.13509300 1.07219761 + 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4278978286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000017334 0.0000000034 0.0000000017 + + + 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 2 1.09061 -0.00159 + 2 Stretch 1 3 1.09061 -0.00159 + 3 Stretch 1 4 1.09061 -0.00159 + 4 Stretch 1 5 1.09061 -0.00159 + 5 Bend 2 1 3 109.47122 0.00003 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 -0.00000 + 8 Bend 3 1 4 109.47122 -0.00001 + 9 Bend 3 1 5 109.47122 -0.00002 + 10 Bend 4 1 5 109.47122 -0.00001 + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + + + 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 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 1000 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000016 0.00000000 0.00000000 2.000 + 2 -1.25124970 -1.60504240 -0.32516309 1.300 + 3 -0.84480099 1.70227783 -0.79754581 1.300 + 4 0.27752844 0.25528875 2.02615968 1.300 + 5 1.81852146 -0.35252417 -0.90345079 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 50, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 288 + molecular surface = 55.376 angstrom**2 + molecular volume = 37.421 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0966244496362660 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94888821800985690 + 10 1.4023536759743744 + 11 1.0494620327734876 + 12 1.4023536759743744 + 13 1.2508139783266423 + 14 0.37901818457035241 + 15 1.4023536759743744 + 16 1.3628737620988736 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.4595835209899548E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.17134793990319291 + 32 1.4023536759743744 + 33 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0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.22792440114904677 + 265 0.59249438463404180 + 266 0.59249438463404180 + 267 0.41322689529082346 + 268 0.59249438463404180 + 269 3.4612437631195536E-002 + 270 0.12367189164065022 + 271 0.11748265565188228 + 272 1.6300329755790501E-003 + 273 0.59245176727532922 + 274 0.59249438463404180 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.13833408670508365 + 278 0.54785914444935513 + 279 0.59249438463404180 + 280 0.57503844305391516 + 281 0.59249438463404180 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.5s + + + Starting SCF solution at 1.5s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719337058 + (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171933705814 + One-electron energy = -79.646289473450 + Two-electron energy = 26.030869238339 + Nuclear repulsion energy = 13.427897828624 + COSMO energy = 0.015588700674 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 + 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 + 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 + 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 + 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.8 + ok ok ok ok + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 37.423 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962216281477 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 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0.59246178661566984 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562375003318 + 279 0.54869770717848343 + 280 0.59249438463404180 + 281 0.57552426026571324 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.9s + + + Starting SCF solution at 1.9s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719343060 + (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -40.171934306049 + One-electron energy = -79.635513628047 + Two-electron energy = 26.025810987403 + Nuclear repulsion energy = 13.422133685030 + COSMO energy = 0.015634649564 + + Time for solution = 0.1s + + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept + new step= 1.00 predicted energy= -40.171934 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00001346 -0.00000186 0.00002234 2.000 + 2 -1.25176892 -1.60578140 -0.32531467 1.300 + 3 -0.84511660 1.70302801 -0.79786925 1.300 + 4 0.27762890 0.25542878 2.02702763 1.300 + 5 1.81926913 -0.35267353 -0.90386606 1.300 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 90, 0 ) 0 + 2 ( 50, 0 ) 0 + 3 ( 51, 0 ) 0 + 4 ( 49, 0 ) 0 + 5 ( 49, 0 ) 0 + number of -cosmo- surface points = 289 + molecular surface = 55.386 angstrom**2 + molecular volume = 37.423 angstrom**3 + G(cav/disp) = 1.137 kcal/mol + Contributions to the molecular surface + 1 1.0946962216281477 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94624109185971006 + 10 1.4023536759743744 + 11 1.0469236026698594 + 12 1.4023536759743744 + 13 1.2493112626057155 + 14 0.37605629101208665 + 15 1.4023536759743744 + 16 1.3621836105060188 + 17 1.4023536759743744 + 18 1.4023536759743744 + 19 1.4023536759743744 + 20 1.4023536759743744 + 21 1.4023536759743744 + 22 1.4023536759743744 + 23 1.4023536759743744 + 24 1.4023536759743744 + 25 1.4023536759743744 + 26 1.4023536759743744 + 27 3.3785132074408461E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.16909085392732870 + 32 1.4023536759743744 + 33 7.8948202818936806E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1219269646014352 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 1.4023536759743744 + 42 7.0227423721802393E-002 + 43 1.3288682638152813 + 44 1.4023536759743744 + 45 1.4023536759743744 + 46 1.4023536759743744 + 47 1.4023536759743744 + 48 1.4023536759743744 + 49 1.4023536759743744 + 50 1.4023536759743744 + 51 0.69931944640369692 + 52 1.4023536759743744 + 53 1.4023536759743744 + 54 1.4023536759743744 + 55 0.52945772967259463 + 56 1.4023536759743744 + 57 1.2277147755131551E-002 + 58 1.4019601172784206 + 59 5.4108476892963161E-004 + 60 1.4023536759743744 + 61 1.4023536759743744 + 62 1.4023536759743744 + 63 1.4023536759743744 + 64 0.45219859959947772 + 65 1.4023536759743744 + 66 1.4023536759743744 + 67 1.4023536759743744 + 68 0.12063868503547870 + 69 1.4023536759743744 + 70 1.4023536759743744 + 71 1.2729383265230174 + 72 1.4023536759743744 + 73 1.4023536759743744 + 74 1.4023536759743744 + 75 1.4023536759743744 + 76 1.4023536759743744 + 77 1.4023536759743744 + 78 0.33692566731332801 + 79 0.16455456537186816 + 80 1.4023536759743744 + 81 0.53084262397065274 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0.41851881345902980 + 159 6.3005257602249940E-005 + 160 0.59249438463404180 + 161 0.50573617124073311 + 162 0.59249438463404180 + 163 0.58778200894089727 + 164 0.59249438463404180 + 165 0.59249438463404180 + 166 0.29013142556604232 + 167 0.59249438463404180 + 168 0.49063878134636552 + 169 0.58887810043736288 + 170 0.59249438463404180 + 171 0.59249438463404180 + 172 0.59249438463404180 + 173 0.59249438463404180 + 174 0.59249438463404180 + 175 0.59249438463404180 + 176 0.59249438463404180 + 177 0.59222338213213910 + 178 0.59249438463404180 + 179 0.59249438463404180 + 180 0.59249438463404180 + 181 0.59249438463404180 + 182 0.59249438463404180 + 183 0.59249438463404180 + 184 0.59249438463404180 + 185 9.7101898835815936E-002 + 186 0.38147366990618337 + 187 1.0206831659588308E-003 + 188 0.14588708213398033 + 189 0.40340516698467072 + 190 5.3263181744575084E-003 + 191 5.3300339471425526E-002 + 192 0.59249438463404180 + 193 0.59249438463404180 + 194 0.59249438463404180 + 195 0.59249438463404180 + 196 1.9858127597473515E-002 + 197 0.59249438463404180 + 198 7.7458533231817839E-002 + 199 0.39584748305908585 + 200 1.2032011370285841E-002 + 201 7.0370647247890397E-002 + 202 0.59249438463404180 + 203 0.37521824757292105 + 204 0.59249438463404180 + 205 0.47451827687146847 + 206 0.59249438463404180 + 207 0.59249438463404180 + 208 0.59249438463404180 + 209 0.59249438463404180 + 210 0.59249438463404180 + 211 0.59249438463404180 + 212 1.4695552854231537E-004 + 213 0.59249438463404180 + 214 0.15063346625402935 + 215 0.34992526894506065 + 216 0.59249438463404180 + 217 1.5962152857859999E-002 + 218 0.59249438463404180 + 219 0.59213043686866607 + 220 0.59249438463404180 + 221 0.59249438463404180 + 222 0.59249438463404180 + 223 0.59249438463404180 + 224 0.24064824108187619 + 225 0.26434582565325115 + 226 0.58748382882778105 + 227 0.58894830393885766 + 228 0.36963770837043852 + 229 0.59249438463404180 + 230 0.59249438463404180 + 231 0.59249438463404180 + 232 0.59249438463404180 + 233 0.38202886716631379 + 234 1.5191094534392183E-003 + 235 0.59249438463404180 + 236 0.18725005758487462 + 237 0.59249438463404180 + 238 3.1583048892409316E-002 + 239 0.59249438463404180 + 240 0.59249240279376958 + 241 0.59249438463404180 + 242 0.54741747226741599 + 243 0.59249438463404180 + 244 0.59249438463404180 + 245 2.5048839843944582E-003 + 246 3.0810211887739294E-003 + 247 0.17862677460191281 + 248 0.58724483982509956 + 249 2.0666684230654542E-002 + 250 0.59249438463404180 + 251 0.59249438463404180 + 252 0.58864191245730912 + 253 0.59249438463404180 + 254 0.59249438463404180 + 255 0.15979233392060987 + 256 0.17486721662050497 + 257 0.57958269876197066 + 258 0.59249438463404180 + 259 0.33202534477846934 + 260 0.59249438463404180 + 261 0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.59249438463404180 + 265 0.22953212312732052 + 266 0.59249438463404180 + 267 0.59249438463404180 + 268 0.41481239443750861 + 269 0.59249438463404180 + 270 3.5306120986425500E-002 + 271 0.12502180073598784 + 272 0.11879184440512276 + 273 1.7328476999599700E-003 + 274 0.59246178661566984 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562375003318 + 279 0.54869770717848343 + 280 0.59249438463404180 + 281 0.57552426026571324 + 282 0.59249438463404180 + 283 0.59249438463404180 + 284 0.59249438463404180 + 285 0.59249438463404180 + 286 0.59249438463404180 + 287 0.59249438463404180 + 288 0.59249438463404180 + 289 0.59249438463404180 + -lineq- algorithm = 1 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 35 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs + use symmetry = F + symmetry adapt = F + + + The SCF is already converged + + Total SCF energy = -40.171934306049 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 + 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 + 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 + 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 + 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.2 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.2 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336850 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 -0.00109 + 9 Bend 3 1 5 109.46884 -0.00239 + 10 Bend 4 1 5 109.47288 0.00166 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 20 31 + current total bytes 0 0 + maximum total bytes 80120 26464952 + maximum total K-bytes 81 26465 + maximum total M-bytes 1 27 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 2.8s wall: 2.8s diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw new file mode 100644 index 0000000..76f590e --- /dev/null +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -0,0 +1,63 @@ + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.2 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 + 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 + 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 + 4 H 1.0000 0.14691490 0.13516710 1.07265690 + 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221336850 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000682554 -0.0000092914 0.0001117155 + + + 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 2 1.09109 0.00048 + 2 Stretch 1 3 1.09107 0.00047 + 3 Stretch 1 4 1.09107 0.00046 + 4 Stretch 1 5 1.09108 0.00047 + 5 Bend 2 1 3 109.47375 0.00253 + 6 Bend 2 1 4 109.47277 0.00155 + 7 Bend 2 1 5 109.46896 -0.00227 + 8 Bend 3 1 4 109.47013 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b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..b8fa64b --- /dev/null +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,38 @@ + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 5.53 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 5.89 s +So far, 1/1 jobs finished. From 346f0273b6fdfbe7d07b83e51fe827a49967e57e Mon Sep 17 00:00:00 2001 From: Ching Ting Leung Date: Tue, 12 May 2026 15:04:52 -0400 Subject: [PATCH 2/3] markdown update --- Python/lib/NWChem_Wrapper.py | 9 +- README.md | 10 + sp-compare/comparison_Methane.md | 7 + .../SP-NoInitXYZ-Mol_Methane_0.b | Bin 1224 -> 0 bytes .../SP-NoInitXYZ-Mol_Methane_0.b^-1 | Bin 1224 -> 0 bytes .../SP-NoInitXYZ-Mol_Methane_0.c | Bin 824 -> 0 bytes .../SP-NoInitXYZ-Mol_Methane_0.cfock | Bin 9835 -> 0 bytes .../SP-NoInitXYZ-Mol_Methane_0.db | Bin 853228 -> 0 bytes .../SP-NoInitXYZ-Mol_Methane_0.drv.hess | Bin 824 -> 0 bytes .../SP-NoInitXYZ-Mol_Methane_0.movecs | Bin 10963 -> 0 bytes .../SP-NoInitXYZ-Mol_Methane_0.p | Bin 824 -> 0 bytes .../SP-NoInitXYZ-Mol_Methane_0.zmat | Bin 104 -> 0 bytes .../initialGeometry.xyz | 7 - .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 53 -- .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 564 ------------------ .../nw702/SP-NoInitXYZ-Mol_Methane/job.log | 31 - 16 files changed, 21 insertions(+), 660 deletions(-) delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.b delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.b^-1 delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.c delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cfock delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.db delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.drv.hess delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.movecs delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.p delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.zmat delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw delete mode 100644 sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/job.log diff --git a/Python/lib/NWChem_Wrapper.py b/Python/lib/NWChem_Wrapper.py index 7bbb789..d9f58cb 100644 --- a/Python/lib/NWChem_Wrapper.py +++ b/Python/lib/NWChem_Wrapper.py @@ -22,8 +22,8 @@ . goToLine() . findNextOccurrence() -Last edit: 2026-04-09 -Author: Dinis Abranches, Fathya Salih, Ching Ting Leung +Last edit: 2025-01-29 +Author: Dinis Abranches, Fathya Salih """ # ============================================================================= @@ -254,7 +254,6 @@ def readOutput(outputPath,doCOSMO=True): # Set COSMO-related outputs to None surfaceArea=None segmentAreas=None - segAtoms=None # Skip three lines for __ in range(3): file.readline() # Retrieve final coordinates @@ -508,9 +507,9 @@ def goToLine(file,lineNumber): None. """ - + # Rewind file file.seek(0) - + # Initiate loop for __ in range(lineNumber+1): file.readline() # Output diff --git a/README.md b/README.md index 3c4d2da..60b2a54 100644 --- a/README.md +++ b/README.md @@ -60,6 +60,16 @@ Use these instructions if you already have NWChem installed, if you need a custo ./run-tests.sh ``` + + +## Comparison of NWChem Versions + +The `sp-compare/` folder contains outputs from different versions of NWChem for methane calculations. This includes results from various NWChem versions to compare consistency and differences in sigma profile generation. + +A summary of the differences is provided in `sp-compare/comparison_Methane.md`. + + + ## Usage Instructions **Simple usage example**: diff --git a/sp-compare/comparison_Methane.md b/sp-compare/comparison_Methane.md index b0e4488..463aa0c 100644 --- a/sp-compare/comparison_Methane.md +++ b/sp-compare/comparison_Methane.md @@ -156,3 +156,10 @@ Number of surface segments assigned to each atom index: | 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | | 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | + +## Abbreviations +nw720: NWChem version 7.2.0 +nw730: NWChem version 7.2.3 +nw73: NWChem version 7.3.0 +ks: COSMO KS (Klamt–Schüürmann) Model +yk: COSMO YK (York–Karplus) Model diff --git a/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.b 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z9?D$pgDoQOl-h30bx{UW6V#pnrVKPs8}5yJsi4whr@WQH1wq|iiu+Cr$_R-b`8Fy; z>xEhQ}E%enwUX6Vly z9oeY!cZ^7I>IpOzvN;*?uhAw~E7>yUqNOki$B!pRGjGb51M)@4p`4lrZ|h5I+k>i0Ynqd!Ub-l1ra zNAVS4-<&?gcv*>*xlI;j^bSOy_PApBo(@7{u6`m<0O3hwa|L_et(0i&S-#yBhq=$m z%qXd)7HNFI?0{N`Ec>?Ib9l{gBsME(w1NXSiTzX)b8QlNTnLZxoz_O|Rf^fEdwIQ$ z^aa~(P&8kx(~`@;0 "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000010 0.00000000 -0.00000000 - 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 - 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 - 4 H 1.0000 0.14707610 0.13529000 1.07376200 - 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 13.4083351945 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 0.0000000000 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.09220 - 2 Stretch 1 3 1.09220 - 3 Stretch 1 4 1.09220 - 4 Stretch 1 5 1.09220 - 5 Bend 2 1 3 109.47119 - 6 Bend 2 1 4 109.47122 - 7 Bend 2 1 5 109.47122 - 8 Bend 3 1 4 109.47123 - 9 Bend 3 1 5 109.47124 - 10 Bend 4 1 5 109.47123 - - - XYZ format geometry - ------------------- - 5 - geometry - C 0.00000010 0.00000000 -0.00000000 - H -0.66309890 -0.85059100 -0.17232000 - H -0.44770190 0.90212100 -0.42265900 - H 0.14707610 0.13529000 1.07376200 - H 0.96372410 -0.18682000 -0.47878300 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 H | 1 C | 2.06396 | 1.09220 - 3 H | 1 C | 2.06396 | 1.09220 - 4 H | 1 C | 2.06396 | 1.09220 - 5 H | 1 C | 2.06396 | 1.09220 - ------------------------------------------------------------------------------ - number of included internuclear distances: 4 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 C | 3 H | 109.47 - 2 H | 1 C | 4 H | 109.47 - 2 H | 1 C | 5 H | 109.47 - 3 H | 1 C | 4 H | 109.47 - 3 H | 1 C | 5 H | 109.47 - 4 H | 1 C | 5 H | 109.47 - ------------------------------------------------------------------------------ - number of included internuclear angles: 6 - ============================================================================== - - - - library name resolved from: environment - library file name is: - - - - 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 - rms cartesian step threshold (xrms) = 0.001200 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0D-07 - maximum number of steps (nptopt) = 1000 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 2 3 4 5 - 6 7 8 9 10 - - 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 - -------- - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 0.4s - - - Starting SCF solution at 0.5s - - - - Final RHF results - ------------------ - - Total SCF energy = -40.171501103743 - One-electron energy = -79.582898113280 - Two-electron energy = 26.003061815043 - Nuclear repulsion energy = 13.408335194495 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 - 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 - 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 - 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 - 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 - - no constraints, skipping 0.0000000000000000 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.8 - - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 0.8s - - - Starting SCF solution at 0.8s - - - - Final RHF results - ------------------ - - Total SCF energy = -40.171507904499 - One-electron energy = -79.623442681302 - Two-electron energy = 26.022084938554 - Nuclear repulsion energy = 13.429849838249 - - Time for solution = 0.0s - - - Line search: - step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept - new step= 1.00 predicted energy= -40.171508 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 1 - -------- - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - The SCF is already converged - - Total SCF energy = -40.171507904499 - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 - 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 - 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 - 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.1 - ok ok - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 1.1s - - - Starting SCF solution at 1.1s - - - - Final RHF results - ------------------ - - Total SCF energy = -40.171507972582 - One-electron energy = -79.619761507798 - Two-electron energy = 26.020355706585 - Nuclear repulsion energy = 13.427897828631 - - Time for solution = 0.0s - - - Line search: - step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept - new step= 1.00 predicted energy= -40.171508 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 2 - -------- - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - The SCF is already converged - - Total SCF energy = -40.171507972582 - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 - 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 - 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 - 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 - 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 - ok ok ok ok - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00000008 0.00000000 0.00000000 - 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 - 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 - 4 H 1.0000 0.14686174 0.13509300 1.07219761 - 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 13.4278978286 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000017334 0.0000000035 0.0000000016 - - - 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 2 1.09061 -0.00159 - 2 Stretch 1 3 1.09061 -0.00159 - 3 Stretch 1 4 1.09061 -0.00159 - 4 Stretch 1 5 1.09061 -0.00159 - 5 Bend 2 1 3 109.47122 0.00003 - 6 Bend 2 1 4 109.47122 0.00000 - 7 Bend 2 1 5 109.47122 -0.00000 - 8 Bend 3 1 4 109.47122 -0.00001 - 9 Bend 3 1 5 109.47122 -0.00002 - 10 Bend 4 1 5 109.47122 -0.00001 - - - Task times cpu: 0.3s wall: 1.3s - - - NWChem Input Module - ------------------- - - - cosmo_input: read unknown keyword: print - ------------------------------------------------------------------------ - cosmo_input: unknown keyword 911 - ------------------------------------------------------------------------ - ------------------------------------------------------------------------ - current input line : - 50: print cosmo_mol_surface - ------------------------------------------------------------------------ - ------------------------------------------------------------------------ - There is an error in the input file - ------------------------------------------------------------------------ - For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki - - - For further details see manual section: diff --git a/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/job.log b/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/job.log deleted file mode 100644 index 6873a13..0000000 --- a/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/job.log +++ /dev/null @@ -1,31 +0,0 @@ - -Processing user arguments... - No initial geometry provided. Will use a random conformer. - Identifier type was provided: SMILES - Pre-optimizaion using MMFF of a random geometry is set to: True - -Initializing serial task... - Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane - Number of threads per job: 1 - NWChem configuration file: COSMO_HF_SVP - Do COSMO: True - Averaging radius: None - Sigma bins: [-0.25, 0.25, 0.001] -Initialization complete. - -Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 -The following errors were detected: - -Exception type : FileNotFoundError -Exception message : [Errno 2] No such file or directory: '/users/cleung2/OpenSPGen-master/sp-compare/nw702/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz' -Stack trace: - File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 104, in call_generateSP - warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, - File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 193, in generateSP - segmentCoordinates,segmentCharges=nwc.readCOSMO(cosmoPath) - File: /users/cleung2/OpenSPGen-master/Python/lib/NWChem_Wrapper.py, line 148, in readCOSMO - with open(cosmoPath,'r') as file: - -SP-NoInitXYZ-Mol_Methane_0 finished with errors. -Wall clock time for this job: 3.42 s -So far, 1/1 jobs finished. From 9d8b919a553e8c0346110895c784caff214f9b55 Mon Sep 17 00:00:00 2001 From: Ching Ting Leung Date: Tue, 12 May 2026 15:50:17 -0400 Subject: [PATCH 3/3] fix overwritten files --- sp-compare/comparison_Methane.md | 125 +- .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 539 ++-- .../finalGeometry.xyz | 10 +- .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 4 +- .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 1882 ++++++------- .../outputSummary.nw | 34 +- .../sigmaProfile.csv | 38 +- .../sigmaSurface.csv | 537 ++-- .../nw720_ks/SP-NoInitXYZ-Mol_Methane/job.log | 52 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 578 ++-- .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 798 +++--- .../outputSummary.nw | 2 +- .../sigmaProfile.csv | 24 +- .../sigmaSurface.csv | 578 ++-- .../nw720_yk/SP-NoInitXYZ-Mol_Methane/job.log | 52 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 539 ++-- .../finalGeometry.xyz | 10 +- .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 4 +- .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 1888 ++++++------- .../outputSummary.nw | 34 +- .../sigmaProfile.csv | 38 +- .../sigmaSurface.csv | 537 ++-- .../nw723_ks/SP-NoInitXYZ-Mol_Methane/job.log | 52 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 498 ---- .../finalGeometry.xyz | 7 - .../SP-NoInitXYZ-Mol_Methane_0/histogram.png | Bin 25217 -> 0 bytes .../initialGeometry.xyz | 7 - .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 53 - .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 1815 ------------ .../outputSummary.nw | 63 - .../sigmaProfile.csv | 501 ---- .../sigmaSurface.csv | 248 -- .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 578 ++-- .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 794 +++--- .../outputSummary.nw | 2 +- .../sigmaProfile.csv | 24 +- .../sigmaSurface.csv | 578 ++-- .../nw723_yk/SP-NoInitXYZ-Mol_Methane/job.log | 52 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 720 +++-- .../finalGeometry.xyz | 10 +- .../SP-NoInitXYZ-Mol_Methane_0/input.nw | 4 +- .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 2424 ++++++++++------- .../outputSummary.nw | 36 +- .../sigmaProfile.csv | 30 +- .../sigmaSurface.csv | 718 +++-- .../nw73_ks/SP-NoInitXYZ-Mol_Methane/job.log | 52 + .../SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz | 578 ++-- .../SP-NoInitXYZ-Mol_Methane_0/output.nw | 792 +++--- .../outputSummary.nw | 4 +- .../sigmaProfile.csv | 24 +- .../sigmaSurface.csv | 578 ++-- .../nw73_yk/SP-NoInitXYZ-Mol_Methane/job.log | 52 + 52 files changed, 8485 insertions(+), 11112 deletions(-) delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/histogram.png delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/initialGeometry.xyz delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/input.nw delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/output.nw delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv delete mode 100644 sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv diff --git a/sp-compare/comparison_Methane.md b/sp-compare/comparison_Methane.md index 463aa0c..370ace8 100644 --- a/sp-compare/comparison_Methane.md +++ b/sp-compare/comparison_Methane.md @@ -9,13 +9,14 @@ | Variant | N Atoms | N Segments | Surface Area (Ų) | Status | |---|---|---|---|---| -| nw720_ks | 5 | 289 | 55.3860 | OK | +| nw720_ks | 5 | 248 | 49.6460 | OK | | nw720_yk | 5 | 289 | 55.3860 | OK | -| nw723_ks | 5 | 289 | 55.3860 | OK | +| nw723_ks | 5 | 248 | 49.6460 | OK | | nw723_yk | 5 | 289 | 55.3860 | OK | -| nw73_ks | 5 | 289 | 55.3860 | OK | +| nw73_ks | 5 | 429 | 55.2840 | OK | | nw73_yk | 5 | 289 | 55.3860 | OK | + - **nw720_ks**: `sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` - **nw720_yk**: `sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` - **nw723_ks**: `sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` @@ -23,69 +24,61 @@ - **nw73_ks**: `sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` - **nw73_yk**: `sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw` + ## Surface Area (Ų) | Variant | Surface Area (Ų) | |---|---| -| nw720_ks | 55.386000 | +| nw720_ks | 49.646000 | | nw720_yk | 55.386000 | -| nw723_ks | 55.386000 | +| nw723_ks | 49.646000 | | nw723_yk | 55.386000 | -| nw73_ks | 55.386000 | +| nw73_ks | 55.284000 | | nw73_yk | 55.386000 | | Comparison | Absolute Diff (Ų) | Relative Diff | |---|---|---| -| nw720_yk − nw720_ks | +0.000000 | +0.0000% | +| nw720_yk − nw720_ks | +5.740000 | +11.5619% | | nw723_ks − nw720_ks | +0.000000 | +0.0000% | -| nw723_yk − nw720_ks | +0.000000 | +0.0000% | -| nw73_ks − nw720_ks | +0.000000 | +0.0000% | -| nw73_yk − nw720_ks | +0.000000 | +0.0000% | +| nw723_yk − nw720_ks | +5.740000 | +11.5619% | +| nw73_ks − nw720_ks | +5.638000 | +11.3564% | +| nw73_yk − nw720_ks | +5.740000 | +11.5619% | ## Number of Surface Segments | Variant | N Segments | |---|---| -| nw720_ks | 289 | +| nw720_ks | 248 | | nw720_yk | 289 | -| nw723_ks | 289 | +| nw723_ks | 248 | | nw723_yk | 289 | -| nw73_ks | 289 | +| nw73_ks | 429 | | nw73_yk | 289 | ## Segment Areas (a.u.²) | Variant | Mean | Std | Min | Max | |---|---|---|---|---| -| nw720_ks | 0.684386 | 0.454716 | 0.000063 | 1.402354 | +| nw720_ks | 0.714866 | 0.390272 | 0.148120 | 1.402350 | | nw720_yk | 0.684386 | 0.454716 | 0.000063 | 1.402354 | -| nw723_ks | 0.684386 | 0.454716 | 0.000063 | 1.402354 | +| nw723_ks | 0.714866 | 0.390272 | 0.148120 | 1.402350 | | nw723_yk | 0.684386 | 0.454716 | 0.000063 | 1.402354 | -| nw73_ks | 0.684386 | 0.454716 | 0.000063 | 1.402354 | +| nw73_ks | 0.460197 | 0.200621 | 0.316000 | 0.747920 | | nw73_yk | 0.684386 | 0.454716 | 0.000063 | 1.402354 | -**Element-wise differences** (same segment count across variants): - -| Comparison | Max |Δ| | Mean |Δ| | RMS | -|---|---|---|---| -| nw720_yk − nw720_ks | 0.000000 | 0.000000 | 0.000000 | -| nw723_ks − nw720_ks | 0.000000 | 0.000000 | 0.000000 | -| nw723_yk − nw720_ks | 0.000000 | 0.000000 | 0.000000 | -| nw73_ks − nw720_ks | 0.000000 | 0.000000 | 0.000000 | -| nw73_yk − nw720_ks | 0.000000 | 0.000000 | 0.000000 | +> **Note:** Segment counts differ across variants — only aggregate statistics are shown. ## Segment–Atom Assignments +> **Note:** Atom-index column not present in the segment table for the following variants (2-column output format). Segment–atom assignments are unavailable: `nw720_yk`, `nw723_yk`, `nw73_yk` + Number of surface segments assigned to each atom index: -| Variant | Atom 0 | Atom 1 | -|---|---|---| -| nw720_ks | 215 | 74 | -| nw720_yk | 215 | 74 | -| nw723_ks | 215 | 74 | -| nw723_yk | 215 | 74 | -| nw73_ks | 215 | 74 | -| nw73_yk | 215 | 74 | +| Variant | Atom 1 | Atom 2 | Atom 3 | Atom 4 | Atom 5 | +|---|---|---|---|---|---| +| nw720_ks | 89 | 39 | 42 | 39 | 39 | +| nw723_ks | 89 | 39 | 42 | 39 | 39 | +| nw73_ks | 143 | 74 | 66 | 71 | 75 | ## Final Atom Coordinates @@ -93,16 +86,16 @@ Number of surface segments assigned to each atom index: ### nw720_yk vs nw720_ks -- **Max displacement:** 0.000000 Å (atom 1: C) -- **Mean displacement:** 0.000000 Å +- **Max displacement:** 0.000109 Å (atom 3: H) +- **Mean displacement:** 0.000077 Å | Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw720_yk) | |---|---|---|---|---| -| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | -| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | -| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | -| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | -| 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | +| 1 | C | 0.000061 | (-0.0001, 0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | +| 2 | H | 0.000077 | (-0.6624, -0.8498, -0.1721) | (-0.6624, -0.8497, -0.1721) | +| 3 | H | 0.000109 | (-0.4471, 0.9012, -0.4223) | (-0.4472, 0.9012, -0.4222) | +| 4 | H | 0.000065 | (0.1469, 0.1351, 1.0727) | (0.1469, 0.1352, 1.0727) | +| 5 | H | 0.000075 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | ### nw723_ks vs nw720_ks @@ -111,51 +104,50 @@ Number of surface segments assigned to each atom index: | Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw723_ks) | |---|---|---|---|---| -| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | -| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | -| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | -| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | +| 1 | C | 0.000000 | (-0.0001, 0.0000, 0.0000) | (-0.0001, 0.0000, 0.0000) | +| 2 | H | 0.000000 | (-0.6624, -0.8498, -0.1721) | (-0.6624, -0.8498, -0.1721) | +| 3 | H | 0.000000 | (-0.4471, 0.9012, -0.4223) | (-0.4471, 0.9012, -0.4223) | +| 4 | H | 0.000000 | (0.1469, 0.1351, 1.0727) | (0.1469, 0.1351, 1.0727) | | 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | ### nw723_yk vs nw720_ks -- **Max displacement:** 0.000000 Å (atom 1: C) -- **Mean displacement:** 0.000000 Å +- **Max displacement:** 0.000109 Å (atom 3: H) +- **Mean displacement:** 0.000077 Å | Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw723_yk) | |---|---|---|---|---| -| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | -| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | -| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | -| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | -| 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | +| 1 | C | 0.000061 | (-0.0001, 0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | +| 2 | H | 0.000077 | (-0.6624, -0.8498, -0.1721) | (-0.6624, -0.8497, -0.1721) | +| 3 | H | 0.000109 | (-0.4471, 0.9012, -0.4223) | (-0.4472, 0.9012, -0.4222) | +| 4 | H | 0.000065 | (0.1469, 0.1351, 1.0727) | (0.1469, 0.1352, 1.0727) | +| 5 | H | 0.000075 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | ### nw73_ks vs nw720_ks -- **Max displacement:** 0.000000 Å (atom 1: C) -- **Mean displacement:** 0.000000 Å +- **Max displacement:** 0.000127 Å (atom 3: H) +- **Mean displacement:** 0.000092 Å | Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw73_ks) | |---|---|---|---|---| -| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | -| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | -| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | -| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | -| 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | +| 1 | C | 0.000070 | (-0.0001, 0.0000, 0.0000) | (-0.0000, 0.0000, -0.0000) | +| 2 | H | 0.000098 | (-0.6624, -0.8498, -0.1721) | (-0.6624, -0.8497, -0.1721) | +| 3 | H | 0.000127 | (-0.4471, 0.9012, -0.4223) | (-0.4473, 0.9012, -0.4222) | +| 4 | H | 0.000062 | (0.1469, 0.1351, 1.0727) | (0.1470, 0.1351, 1.0727) | +| 5 | H | 0.000102 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | ### nw73_yk vs nw720_ks -- **Max displacement:** 0.000000 Å (atom 1: C) -- **Mean displacement:** 0.000000 Å +- **Max displacement:** 0.000109 Å (atom 3: H) +- **Mean displacement:** 0.000077 Å | Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw73_yk) | |---|---|---|---|---| -| 1 | C | 0.000000 | (-0.0000, -0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | -| 2 | H | 0.000000 | (-0.6624, -0.8497, -0.1721) | (-0.6624, -0.8497, -0.1721) | -| 3 | H | 0.000000 | (-0.4472, 0.9012, -0.4222) | (-0.4472, 0.9012, -0.4222) | -| 4 | H | 0.000000 | (0.1469, 0.1352, 1.0727) | (0.1469, 0.1352, 1.0727) | -| 5 | H | 0.000000 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | - +| 1 | C | 0.000061 | (-0.0001, 0.0000, 0.0000) | (-0.0000, -0.0000, 0.0000) | +| 2 | H | 0.000077 | (-0.6624, -0.8498, -0.1721) | (-0.6624, -0.8497, -0.1721) | +| 3 | H | 0.000109 | (-0.4471, 0.9012, -0.4223) | (-0.4472, 0.9012, -0.4222) | +| 4 | H | 0.000065 | (0.1469, 0.1351, 1.0727) | (0.1469, 0.1352, 1.0727) | +| 5 | H | 0.000075 | (0.9627, -0.1866, -0.4783) | (0.9627, -0.1866, -0.4783) | ## Abbreviations nw720: NWChem version 7.2.0 @@ -163,3 +155,4 @@ nw730: NWChem version 7.2.3 nw73: NWChem version 7.3.0 ks: COSMO KS (Klamt–Schüürmann) Model yk: COSMO YK (York–Karplus) Model + diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz index 254a2fa..ecc50d6 100644 --- a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -1,291 +1,250 @@ - 289 + 248 cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q - Bq 1.9648263573639304 0.26403442252963638 0.26404722935253283 -3.9791883381545587E-006 - Bq 1.6888201733471848 0.28170102913467254 1.0336976250570400 -1.4845204811646880E-003 - Bq 1.6888201733471848 1.0336848182341436 0.28171383595756899 -1.0954120810485260E-003 - Bq 1.8440660466693164 0.54744496912892793 0.54745777595182432 -1.3440831100613923E-003 - Bq 0.26402828204843248 1.9648324978451344 0.26404722935253283 -8.3682875556360026E-004 - Bq 1.0336786777529396 1.6888263138283888 0.28171383595756899 -9.8410113943479534E-004 - Bq 0.28169488865346864 1.6888263138283888 1.0336976250570400 -1.3471573612800500E-003 - Bq 0.54743882864772409 1.8440721871505203 0.54745777595182432 -1.1381116349945355E-003 - Bq 1.3549887641986689 0.57268766396820858 1.3550077115027692 -3.4946740477733377E-005 - Bq 1.3549887641986689 1.3549949046798730 0.57270047079110498 -1.1159550999290391E-003 - Bq 0.57268152348700474 1.3549949046798730 1.3550077115027692 -4.9712056172474151E-005 - Bq 1.1546934145363024 1.1546995550175063 1.1547123618404025 -9.7049754563791741E-004 - Bq -1.0336929254388381 0.28170102913467254 1.6888391206512849 -2.5412697033999696E-004 - Bq -0.26404252973433084 1.9648324978451344 0.26404722935253283 8.9798500631161387E-005 - Bq -0.28170913633936701 1.6888263138283888 1.0336976250570400 -1.5689112172009680E-003 - Bq -0.54745307633362239 1.8440721871505203 0.54745777595182432 -6.7165822060168742E-004 - Bq -1.9648406050498288 0.26403442252963638 0.26404722935253283 -9.1835182532494595E-004 - Bq -1.6888344210330830 1.0336848182341436 0.28171383595756899 -7.3510610179065774E-004 - Bq -1.6888344210330830 0.28170102913467254 1.0336976250570400 -9.7978805563292393E-004 - Bq -1.8440802943552146 0.54744496912892793 0.54745777595182432 -9.4428579073979840E-004 - Bq -0.57269577117290305 1.3549949046798730 1.3550077115027692 -1.1107920443731985E-003 - Bq -1.3550030118845673 1.3549949046798730 0.57270047079110498 -8.6465654208580376E-004 - Bq -1.3550030118845673 0.57268766396820858 1.3550077115027692 -1.1425375276372981E-003 - Bq -1.1547076622222006 1.1546995550175063 1.1547123618404025 -1.5471011810648718E-003 - Bq -1.0336929254388381 -0.28170299585816311 1.6888391206512849 -8.1251109206721120E-004 - Bq -0.28170913633936701 -1.0336867849576341 1.6888391206512849 -9.0310802758951445E-004 - Bq -0.54745307633362239 -0.54744693585241855 1.8440849939734167 1.6320417386034412E-005 - Bq -1.9648406050498288 -0.26403638925312695 0.26404722935253283 -7.6210132918887391E-004 - Bq -1.6888344210330830 -0.28170299585816311 1.0336976250570400 -1.1155378148951906E-003 - Bq -1.8440802943552146 -0.54744693585241855 0.54745777595182432 -5.4832456413044320E-004 - Bq -0.26404252973433084 -1.9648344645686247 0.26404722935253283 5.9387060984773220E-005 - Bq -0.28170913633936701 -1.6888282805518791 1.0336976250570400 -1.1570599550230268E-003 - Bq -0.54745307633362239 -1.8440741538740106 0.54745777595182432 4.3798822592794204E-006 - Bq -1.3550030118845673 -0.57268963069169920 1.3550077115027692 -1.4788407393798205E-003 - Bq -0.57269577117290305 -1.3549968714033633 1.3550077115027692 -1.5737001279910799E-003 - Bq -1.1547076622222006 -1.1547015217409966 1.1547123618404025 -1.2141847467216451E-003 - Bq 0.28169488865346864 -1.0336867849576341 1.6888391206512849 -1.6393870020793070E-004 - Bq 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6.9185244783904760E-004 - Bq 0.81881064657636049 0.31827340059452819 2.1703946076497349 7.4717676318914903E-004 - Bq 0.33002120159039500 0.80706284558049379 2.1703946076497349 7.4205409895798495E-004 - Bq 0.50275475625083166 0.49100695525496491 2.2713044216077707 7.5117803567753690E-004 - Bq 1.4240566161232138 0.30679010672245943 1.2442799122752319 4.1691516405401510E-006 - Bq 1.2446526030928291 0.31827340059452819 1.7445526511332665 3.9370911294337157E-004 - Bq 1.2446526030928291 0.80706284558049379 1.2557632061473010 1.6896292143687553E-005 - Bq 1.3455624170508649 0.49100695525496491 1.4284967608077377 1.1835800331469690E-004 - Bq 0.31853790771832619 1.4123088151273473 1.2442799122752319 3.0350443422471111E-006 - Bq 0.81881064657636049 1.2329048020969626 1.2557632061473010 2.1580649986044822E-005 - Bq 0.33002120159039500 1.2329048020969626 1.7445526511332665 3.9437490928504268E-004 - Bq 0.50275475625083166 1.3338146160549982 1.4284967608077377 1.3668394856446831E-004 - Bq 1.0276621951054552 0.50741470629866459 1.9534041996623612 6.1706779944428270E-004 - Bq 1.0276621951054552 1.0159143941095883 1.4449045118514372 2.9842313658949506E-004 - Bq 0.51916250729453139 1.0159143941095883 1.9534041996623612 6.1526251348882589E-004 - Bq 0.89747022260033005 0.88572242160446324 1.8232122271572360 5.8948564681119331E-004 - Bq -2.4708107350280777E-002 0.30679010672245943 2.3497986206801200 6.5487367129497245E-004 - Bq -3.6191401222349553E-002 0.80706284558049379 2.1703946076497349 6.8889552987478242E-004 - Bq -0.52498084620831509 0.31827340059452819 2.1703946076497349 5.6880164642216999E-004 - Bq -0.20892495588278626 0.49100695525496491 2.2713044216077707 6.5370340176676856E-004 - Bq -2.4708107350280777E-002 1.4123088151273473 1.2442799122752319 2.5322112503272053E-008 - Bq -3.6191401222349553E-002 1.2329048020969626 1.7445526511332665 3.5133747084617440E-004 - Bq -0.20892495588278626 1.3338146160549982 1.4284967608077377 4.3196934025884594E-005 - Bq -0.95082280272478392 0.31827340059452819 1.7445526511332665 2.0357490143772461E-004 - Bq -0.22533270692648599 1.0159143941095883 1.9534041996623612 5.0258517487822112E-004 - Bq -0.73383239473740969 1.0159143941095883 1.4449045118514372 3.4455161721137617E-006 - Bq -0.73383239473740969 0.50741470629866459 1.9534041996623612 4.0320817692839983E-004 - Bq -0.60364042223228453 0.88572242160446324 1.8232122271572360 3.7204611569075023E-004 - Bq -2.4708107350280777E-002 -3.6455908346147516E-002 2.3497986206801200 6.2019779214113205E-004 - Bq -0.52498084620831509 -4.7939202218216292E-002 2.1703946076497349 5.1467849548162868E-004 - Bq -3.6191401222349553E-002 -0.53672864720418179 2.1703946076497349 5.1427495972752207E-004 - Bq -0.20892495588278626 -0.22067275687865301 2.2713044216077707 5.5831469933207583E-004 - Bq -0.95082280272478392 -4.7939202218216292E-002 1.7445526511332665 1.2645472461354936E-004 - Bq -3.6191401222349553E-002 -0.96257060372065062 1.7445526511332665 1.2074293536917517E-004 - Bq -0.73383239473740969 -0.23708050792235275 1.9534041996623612 3.4905072375462302E-004 - Bq -0.22533270692648599 -0.74558019573327639 1.9534041996623612 3.4649912489210063E-004 - Bq -0.60364042223228453 -0.61538822322815134 1.8232122271572360 4.9641504299026835E-005 - Bq 0.31853790771832619 -3.6455908346147516E-002 2.3497986206801200 6.5768445057080317E-004 - Bq 0.33002120159039500 -0.53672864720418179 2.1703946076497349 5.7477545661482486E-004 - Bq 0.81881064657636049 -4.7939202218216292E-002 2.1703946076497349 6.9943547788883309E-004 - Bq 0.50275475625083166 -0.22067275687865301 2.2713044216077707 6.6216020410735652E-004 - Bq 0.33002120159039500 -0.96257060372065062 1.7445526511332665 1.8091221085795892E-004 - Bq 1.4240566161232138 -3.6455908346147516E-002 1.2442799122752319 2.5860652299898536E-007 - Bq 1.2446526030928291 -4.7939202218216292E-002 1.7445526511332665 3.6727392642959129E-004 - Bq 1.3455624170508649 -0.22067275687865301 1.4284967608077377 6.0792606028530205E-005 - Bq 0.51916250729453139 -0.74558019573327639 1.9534041996623612 4.1299991446253439E-004 - Bq 1.0276621951054552 -0.74558019573327639 1.4449045118514372 1.0216625825087128E-005 - Bq 1.0276621951054552 -0.23708050792235275 1.9534041996623612 5.2352666552021268E-004 - Bq 0.89747022260033005 -0.61538822322815134 1.8232122271572360 4.1425734720040375E-004 - Bq 2.2398575498284159 -1.5003798986732163E-002 -0.30668234558453322 4.6364001108051912E-004 - Bq 2.0604535367980312 -3.5205051146633875E-003 0.19359039327350111 1.6334808649310460E-004 - Bq 2.0604535367980312 0.48526893987130215 -0.29519905171246447 3.8064334700627772E-004 - Bq 2.1613633507560670 0.16921304954577332 -0.12246549705202771 3.3843466199900908E-004 - Bq 1.6346115802815626 0.91111089638777099 -0.29519905171246447 1.8670694304544096E-006 - Bq 1.8434631288106571 0.18562080058947306 0.40244194180259574 2.5017252943977123E-007 - Bq 1.8434631288106571 0.69412048840039675 -0.10605774600832797 6.9479700768563854E-005 - Bq 1.6346115802815626 -1.2843645094298421 -0.29519905171246447 3.1017136008713750E-004 - Bq 1.3185556899560336 -1.3852743233878777 -0.12246549705202771 5.9773418248702946E-006 - Bq 2.2398575498284159 -0.35824981405533912 -0.30668234558453322 5.1172550988736528E-004 - Bq 2.0604535367980312 -0.85852255291337343 -0.29519905171246447 5.5847566133440435E-004 - Bq 2.0604535367980312 -0.36973310792740793 0.19359039327350111 2.9640330808485422E-004 - Bq 2.1613633507560670 -0.54246666258784459 -0.12246549705202771 4.5671858946300575E-004 - Bq 1.8434631288106571 -1.0673741014424680 -0.10605774600832797 3.8662977612794966E-004 - Bq 1.8434631288106571 -0.55887441363154433 0.40244194180259574 1.3286867466668557E-004 - Bq 1.7132711563055321 -0.93718212893734298 0.27224996929747058 9.1867945302044317E-005 - Bq 1.1343388414235283 -1.5003798986732163E-002 -1.7554470690580279 2.0389831890978366E-004 - Bq 1.6346115802815626 -3.5205051146633875E-003 -1.5760430560276431 5.9577219142713440E-004 - Bq 1.1458221352955971 0.48526893987130215 -1.5760430560276431 1.8129682409782801E-005 - Bq 1.3185556899560336 0.16921304954577332 -1.6769528699856788 3.0389688980744274E-004 - Bq 2.2398575498284159 -1.5003798986732163E-002 -0.64992836065314019 5.9017957961580102E-004 - Bq 2.0604535367980312 -3.5205051146633875E-003 -1.1502010995111744 7.8748089462642537E-004 - Bq 2.0604535367980312 0.48526893987130215 -0.66141165452520889 5.0707430844348673E-004 - Bq 2.1613633507560670 0.16921304954577332 -0.83414520918564561 6.4507146851011730E-004 - Bq 1.6346115802815626 0.91111089638777099 -0.66141165452520889 9.0248221042794508E-005 - Bq 1.8434631288106571 0.18562080058947306 -1.3590526480402692 6.7754459680597766E-004 - Bq 1.8434631288106571 0.69412048840039675 -0.85055296022934546 4.1758327818034038E-004 - Bq 1.3349634409997335 0.69412048840039675 -1.3590526480402692 9.4191701347118341E-005 - Bq 1.7132711563055321 0.56392851589527160 -1.2288606755351439 4.9396221123514106E-004 - Bq 0.79109282635492117 -1.5003798986732163E-002 -1.7554470690580279 6.1538213659894130E-006 - Bq 0.79109282635492117 -0.35824981405533912 -1.7554470690580279 5.0619299800441496E-005 - Bq 0.77960953248285247 -0.85852255291337343 -1.5760430560276431 3.5455409335213530E-005 - Bq 0.77960953248285247 -1.2843645094298421 -1.1502010995111744 3.4440981096443542E-007 - Bq 1.1343388414235283 -0.35824981405533912 -1.7554470690580279 2.9537216711916705E-004 - Bq 1.1458221352955971 -0.85852255291337343 -1.5760430560276431 3.6431175609070770E-004 - Bq 1.6346115802815626 -0.36973310792740793 -1.5760430560276431 6.6717130293698045E-004 - Bq 1.3185556899560336 -0.54246666258784459 -1.6769528699856788 4.5308206449166992E-004 - Bq 1.1343388414235283 -1.4637685224602268 -0.64992836065314019 1.4902952370950339E-005 - Bq 1.1458221352955971 -1.2843645094298421 -1.1502010995111744 1.8216467445402403E-004 - Bq 1.6346115802815626 -1.2843645094298421 -0.66141165452520889 4.2756522842265382E-004 - Bq 1.3185556899560336 -1.3852743233878777 -0.83414520918564561 2.3260964610265816E-004 - Bq 2.2398575498284159 -0.35824981405533912 -0.64992836065314019 6.3717351695961367E-004 - Bq 2.0604535367980312 -0.85852255291337343 -0.66141165452520889 7.2308287181003768E-004 - Bq 2.0604535367980312 -0.36973310792740793 -1.1502010995111744 8.5325165080339085E-004 - Bq 2.1613633507560670 -0.54246666258784459 -0.83414520918564561 7.6823401100717089E-004 - Bq 1.3349634409997335 -1.0673741014424680 -1.3590526480402692 4.6508514199826027E-004 - Bq 1.8434631288106571 -1.0673741014424680 -0.85055296022934546 6.8896509004210391E-004 - Bq 1.8434631288106571 -0.55887441363154433 -1.3590526480402692 8.2865911109050749E-004 - Bq 1.7132711563055321 -0.93718212893734298 -1.2288606755351439 7.9778546473510269E-004 + Bq 1.9647740240836673 0.26406397544879634 0.26405950119605515 -3.5319210975617854E-005 + Bq 1.6887678400669215 0.28173058205383245 1.0337098969005623 -1.5116303658973262E-003 + Bq 1.6887678400669215 1.0337143711533034 0.28172610780109131 -1.1253187057609498E-003 + Bq 1.8440137133890533 0.54747452204808777 0.54747004779534658 -1.3684908290138437E-003 + Bq 0.26397594876816960 1.9648620507642940 0.26405950119605515 -6.9483155719612943E-004 + Bq 1.0336263444726768 1.6888558667475484 0.28172610780109131 -1.0057120097452105E-003 + Bq 0.28164255537320576 1.6888558667475484 1.0337098969005623 -1.3668158588308055E-003 + Bq 0.54738649536746098 1.8441017400696802 0.54747004779534658 -1.1939136767326886E-003 + Bq 1.3549364309184058 0.57271721688736843 1.3550199833462915 -1.1765183461573403E-004 + Bq 1.3549364309184058 1.3550244575990327 0.57271274263462724 -1.1491852589736312E-003 + Bq 0.57262919020674163 1.3550244575990327 1.3550199833462915 -7.7726553579113289E-005 + Bq 1.1546410812560393 1.1547291079366662 1.1547246336839250 -8.0601508419606005E-004 + Bq -1.0337452587191009 0.28173058205383245 1.6888513924948072 -1.6682867116916966E-004 + Bq -0.26409486301459378 1.9648620507642940 0.26405950119605515 -6.9250667707014546E-006 + Bq -0.28176146961962989 1.6888558667475484 1.0337098969005623 -1.5941995590821323E-003 + Bq -0.54750540961388527 1.8441017400696802 0.54747004779534658 -5.8119635665744573E-004 + Bq -1.9648929383300915 0.26406397544879634 0.26405950119605515 -9.6637324960119342E-004 + Bq -1.6888867543133457 1.0337143711533034 0.28172610780109131 -6.4380333579523719E-004 + Bq -1.6888867543133457 0.28173058205383245 1.0337098969005623 -1.0056731975100486E-003 + Bq -1.8441326276354777 0.54747452204808777 0.54747004779534658 -9.8285190259367328E-004 + Bq -0.57274810445316593 1.3550244575990327 1.3550199833462915 -1.1376576644390041E-003 + Bq -1.3550553451648299 1.3550244575990327 0.57271274263462724 -7.6097898189443625E-004 + Bq -1.3550553451648299 0.57271721688736843 1.3550199833462915 -1.1823013257658832E-003 + Bq -1.1547599955024637 1.1547291079366662 1.1547246336839250 -1.5817025035033683E-003 + Bq -1.0337452587191009 -0.28167344293900320 1.6888513924948072 -7.0887799504092130E-004 + Bq -0.28176146961962989 -1.0336572320384740 1.6888513924948072 -7.6932894566923704E-004 + Bq -1.9648929383300915 -0.26400683633396699 0.26405950119605515 -6.7692674605304010E-004 + Bq -1.6888867543133457 -0.28167344293900320 1.0337098969005623 -1.1574664043360466E-003 + Bq -1.8441326276354777 -0.54741738293325837 0.54747004779534658 -4.6222545538864013E-004 + Bq -0.26409486301459378 -1.9648049116494646 0.26405950119605515 4.1397450116589102E-004 + Bq -0.28176146961962989 -1.6887987276327190 1.0337098969005623 -1.2352589367339850E-003 + Bq -0.54750540961388527 -1.8440446009548508 0.54747004779534658 6.6077995563922076E-004 + Bq -1.3550553451648299 -0.57266007777253913 1.3550199833462915 -1.5469662547520635E-003 + Bq -0.57274810445316593 -1.3549673184842033 1.3550199833462915 -1.6489067491662346E-003 + Bq -1.1547599955024637 -1.1546719688218368 1.1547246336839250 -1.0485176140940938E-003 + Bq 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-1.7554696301566628 2.9744889248223966E-004 + Bq 1.1457784969155931 -0.85846582305122543 -1.5760656171262781 3.6280942989286302E-004 + Bq 1.6345679419015589 -0.36967637806525983 -1.5760656171262781 6.9027844407323208E-004 + Bq 1.3185120515760298 -0.54240993272569649 -1.6769754310843137 4.6527465265776280E-004 + Bq 1.1457784969155931 -1.2843077795676940 -1.1502236606098095 1.4699643887439856E-004 + Bq 1.6345679419015589 -1.2843077795676940 -0.66143421562384397 3.5606432502713337E-004 + Bq 1.3185120515760298 -1.3852175935257296 -0.83416777028428057 8.4886262911941512E-005 + Bq 2.2398139114484126 -0.35819308419319101 -0.64995092175177516 6.5599765176094747E-004 + Bq 2.0604098984180275 -0.85846582305122543 -0.66143421562384397 7.4961821023722744E-004 + Bq 2.0604098984180275 -0.36967637806525983 -1.1502236606098095 8.8245322273032209E-004 + Bq 2.1613197123760632 -0.54240993272569649 -0.83416777028428057 7.9058318704431849E-004 + Bq 1.3349198026197295 -1.0673173715803199 -1.3590752091389040 4.7679829266435853E-004 + Bq 1.8434194904306533 -1.0673173715803199 -0.85057552132798031 7.1366933586258091E-004 + Bq 1.8434194904306533 -0.55881768376939622 -1.3590752091389040 8.5571332809230780E-004 + Bq 1.7132275179255283 -0.93712539907519488 -1.2288832366337790 8.2270543421073677E-004 diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz index c60f65e..1080b82 100644 --- a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -1,7 +1,7 @@ 5 -C -7.12e-06 -9.8e-07 1.182e-05 -H -0.66240763 -0.84974298 -0.17214912 -H -0.44721648 0.90120367 -0.42221426 -H 0.1469149 0.1351671 1.0726569 -H 0.96271583 -0.18662681 -0.47830535 +C -5.946e-05 2.857e-05 2.41e-05 +H -0.66238858 -0.84979356 -0.17209498 +H -0.44713158 0.90122975 -0.4222769 +H 0.14690693 0.13510532 1.0726757 +H 0.9626722 -0.18657008 -0.47832791 diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw index 9d485a6..034d289 100644 --- a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -46,8 +46,8 @@ cosmo ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) minbem 3 # Number of tessellation passes do_gasphase false # Do not perform gasphase (o vacuum) calculations - do_cosmo_ks true # COSMO model (ks or yk) - do_cosmo_yk false # COSMO model (ks or yk) + do_cosmo_ks true # COSMO model (ks or yk) + # do_cosmo_yk true # COSMO model (ks or yk) print cosmo_mol_surface # Print segment areas (must be present) end diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw index 9c672b0..7abf3a4 100644 --- a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -37,9 +37,9 @@ Job information --------------- - hostname = crcfe02.crc.nd.edu + hostname = d32cepyc217.crc.nd.edu program = nwchem - date = Tue May 12 14:44:20 2026 + date = Tue May 12 15:45:11 2026 compiled = Sat_Jun_10_18:29:55_2023 source = /home/conda/feedstock_root/build_artifacts/nwchem_1686412801308/work @@ -51,7 +51,7 @@ prefix = SP-NoInitXYZ-Mol_Methane_0. data base = ./SP-NoInitXYZ-Mol_Methane_0.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -249,10 +249,10 @@ symmetry adapt = F - Forming initial guess at 0.6s + Forming initial guess at 0.3s - Starting SCF solution at 0.7s + Starting SCF solution at 0.3s @@ -264,7 +264,7 @@ Two-electron energy = 26.003061815049 Nuclear repulsion energy = 13.408335194495 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -286,7 +286,7 @@ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.9 +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.6 no constraints, skipping 0.0000000000000000 @@ -310,19 +310,19 @@ symmetry adapt = F - Forming initial guess at 1.0s + Forming initial guess at 0.7s - Starting SCF solution at 1.0s + Starting SCF solution at 0.7s Final RHF results ------------------ - Total SCF energy = -40.171507904520 - One-electron energy = -79.623442681286 - Two-electron energy = 26.022084938565 + Total SCF energy = -40.171507904519 + One-electron energy = -79.623442681289 + Two-electron energy = 26.022084938570 Nuclear repulsion energy = 13.429849838201 Time for solution = 0.1s @@ -358,7 +358,7 @@ The SCF is already converged - Total SCF energy = -40.171507904520 + Total SCF energy = -40.171507904519 NWChem Gradients Module ----------------------- @@ -379,7 +379,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.2 +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.0 ok ok no constraints, skipping 0.0000000000000000 @@ -403,20 +403,20 @@ symmetry adapt = F - Forming initial guess at 1.3s + Forming initial guess at 1.0s - Starting SCF solution at 1.3s + Starting SCF solution at 1.0s Final RHF results ------------------ - Total SCF energy = -40.171507972587 - One-electron energy = -79.619761507325 - Two-electron energy = 26.020355706117 - Nuclear repulsion energy = 13.427897828620 + Total SCF energy = -40.171507972606 + One-electron energy = -79.619761507336 + Two-electron energy = 26.020355706113 + Nuclear repulsion energy = 13.427897828618 Time for solution = 0.1s @@ -451,7 +451,7 @@ The SCF is already converged - Total SCF energy = -40.171507972587 + Total SCF energy = -40.171507972606 NWChem Gradients Module ----------------------- @@ -472,7 +472,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.3 ok ok ok ok @@ -483,7 +483,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.3 ok ok ok ok @@ -541,7 +541,7 @@ 10 Bend 4 1 5 109.47122 -0.00001 - Task times cpu: 0.5s wall: 1.1s + Task times cpu: 0.6s wall: 1.1s NWChem Input Module @@ -601,10 +601,10 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale solvent accessible surface -------------------------- @@ -616,313 +616,273 @@ 4 0.27752844 0.25528875 2.02615968 1.300 5 1.81852146 -0.35252417 -0.90345079 1.300 number of segments per atom = 128 - number of points per atom = 128 + number of points per atom = 512 atom ( nspa, nppa ) ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 50, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface points = 288 - molecular surface = 55.376 angstrom**2 - molecular volume = 30.984 angstrom**3 - G(cav/disp) = 1.137 kcal/mol - Contributions to the molecular surface - 1 1.0966244496341988 - 2 1.4023536759743744 - 3 1.4023536759743744 - 4 1.4023536759743744 - 5 1.4023536759743744 - 6 1.4023536759743744 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0.59249 5 + 219 0.44437 5 + 220 0.14812 5 + 221 0.14812 5 + 222 0.44437 5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 -lineq- algorithm = 1 -bem- low level = 3 + -bem- high level = 4 -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -951,10 +911,10 @@ symmetry adapt = F - Forming initial guess at 1.6s + Forming initial guess at 1.4s - Starting SCF solution at 1.6s + Starting SCF solution at 1.4s COSMO solvation phase @@ -962,20 +922,20 @@ ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -40.1719337058 - (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) + sol phase energy = -40.1719417100 + (electrostatic) solvation energy = 40.1719417100 (25208.27 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171933705808 - One-electron energy = -79.646289473387 - Two-electron energy = 26.030869238287 - Nuclear repulsion energy = 13.427897828620 - COSMO energy = 0.015588700671 + Total SCF energy = -40.171941709994 + One-electron energy = -79.646697384774 + Two-electron energy = 26.031044415665 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.015813430498 - Time for solution = 0.2s + Time for solution = 0.3s NWChem Gradients Module @@ -987,17 +947,17 @@ atom coordinates gradient x y z x y z - 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 - 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 - 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 - 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 - 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + 1 C -0.000000 0.000000 0.000000 0.000055 -0.000048 -0.000024 + 2 H -1.251250 -1.605042 -0.325163 0.000198 0.000291 0.000039 + 3 H -0.844801 1.702278 -0.797546 0.000093 -0.000265 0.000151 + 4 H 0.277528 0.255289 2.026160 -0.000040 -0.000038 -0.000326 + 5 H 1.818521 -0.352524 -0.903451 -0.000306 0.000060 0.000159 no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.9 +@ 0 -40.17194171 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.8 ok ok ok ok no constraints, skipping 0.0000000000000000 @@ -1013,329 +973,288 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00001346 -0.00000186 0.00002234 2.000 - 2 -1.25176892 -1.60578140 -0.32531467 1.300 - 3 -0.84511660 1.70302801 -0.79786925 1.300 - 4 0.27762890 0.25542878 2.02702763 1.300 - 5 1.81926913 -0.35267353 -0.90386606 1.300 + 1 -0.00011236 0.00005399 0.00004553 2.000 + 2 -1.25173292 -1.60587698 -0.32521237 1.300 + 3 -0.84495618 1.70307728 -0.79798762 1.300 + 4 0.27761384 0.25531204 2.02706315 1.300 + 5 1.81918667 -0.35256632 -0.90390869 1.300 number of segments per atom = 128 - number of points per atom = 128 + number of points per atom = 512 atom ( nspa, nppa ) ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 51, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface points = 289 - molecular surface = 55.386 angstrom**2 - molecular volume = 30.985 angstrom**3 - G(cav/disp) = 1.137 kcal/mol - Contributions to the molecular surface - 1 1.0946962217400331 - 2 1.4023536759743744 - 3 1.4023536759743744 - 4 1.4023536759743744 - 5 1.4023536759743744 - 6 1.4023536759743744 - 7 1.4023536759743744 - 8 1.4023536759743744 - 9 0.94624109193261929 - 10 1.4023536759743744 - 11 1.0469236027278039 - 12 1.4023536759743744 - 13 1.2493112625948997 - 14 0.37605629100868943 - 15 1.4023536759743744 - 16 1.3621836105196667 - 17 1.4023536759743744 - 18 1.4023536759743744 - 19 1.4023536759743744 - 20 1.4023536759743744 - 21 1.4023536759743744 - 22 1.4023536759743744 - 23 1.4023536759743744 - 24 1.4023536759743744 - 25 1.4023536759743744 - 26 1.4023536759743744 - 27 3.3785132070225300E-002 - 28 1.4023536759743744 - 29 1.4023536759743744 - 30 1.4023536759743744 - 31 0.16909085387074360 - 32 1.4023536759743744 - 33 7.8948202754045276E-003 - 34 1.4023536759743744 - 35 1.4023536759743744 - 36 1.4023536759743744 - 37 1.1219269645999963 - 38 1.4023536759743744 - 39 1.4023536759743744 - 40 1.4023536759743744 - 41 1.4023536759743744 - 42 7.0227423784429671E-002 - 43 1.3288682638762284 - 44 1.4023536759743744 - 45 1.4023536759743744 - 46 1.4023536759743744 - 47 1.4023536759743744 - 48 1.4023536759743744 - 49 1.4023536759743744 - 50 1.4023536759743744 - 51 0.69931944627897347 - 52 1.4023536759743744 - 53 1.4023536759743744 - 54 1.4023536759743744 - 55 0.52945772957213977 - 56 1.4023536759743744 - 57 1.2277147734592280E-002 - 58 1.4019601172763436 - 59 5.4108476752291312E-004 - 60 1.4023536759743744 - 61 1.4023536759743744 - 62 1.4023536759743744 - 63 1.4023536759743744 - 64 0.45219859950064284 - 65 1.4023536759743744 - 66 1.4023536759743744 - 67 1.4023536759743744 - 68 0.12063868511951188 - 69 1.4023536759743744 - 70 1.4023536759743744 - 71 1.2729383265536853 - 72 1.4023536759743744 - 73 1.4023536759743744 - 74 1.4023536759743744 - 75 1.4023536759743744 - 76 1.4023536759743744 - 77 1.4023536759743744 - 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0.44437 4 + 199 0.44437 4 + 200 0.14812 4 + 201 0.59249 4 + 202 0.59249 4 + 203 0.59249 4 + 204 0.59249 4 + 205 0.14812 4 + 206 0.59249 4 + 207 0.59249 4 + 208 0.59249 4 + 209 0.59249 4 + 210 0.59249 5 + 211 0.44437 5 + 212 0.59249 5 + 213 0.59249 5 + 214 0.44437 5 + 215 0.59249 5 + 216 0.59249 5 + 217 0.44437 5 + 218 0.59249 5 + 219 0.44437 5 + 220 0.14812 5 + 221 0.14812 5 + 222 0.44437 5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 -lineq- algorithm = 1 -bem- low level = 3 + -bem- high level = 4 -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -1364,10 +1283,10 @@ symmetry adapt = F - Forming initial guess at 2.0s + Forming initial guess at 1.9s - Starting SCF solution at 2.0s + Starting SCF solution at 1.9s COSMO solvation phase @@ -1375,25 +1294,25 @@ ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -40.1719343061 - (electrostatic) solvation energy = 40.1719343061 (25208.27 kcal/mol) + sol phase energy = -40.1719423469 + (electrostatic) solvation energy = 40.1719423469 (25208.27 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171934306055 - One-electron energy = -79.635513628099 - Two-electron energy = 26.025810987423 - Nuclear repulsion energy = 13.422133685059 - COSMO energy = 0.015634649563 + Total SCF energy = -40.171942346892 + One-electron energy = -79.635912444115 + Two-electron energy = 26.025981426737 + Nuclear repulsion energy = 13.422128408898 + COSMO energy = 0.015860261588 - Time for solution = 0.1s + Time for solution = 0.2s Line search: - step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept - new step= 1.00 predicted energy= -40.171934 + step= 1.00 grad=-1.2D-06 hess= 5.8D-07 energy= -40.171942 mode=accept + new step= 1.00 predicted energy= -40.171942 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -1411,329 +1330,288 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00001346 -0.00000186 0.00002234 2.000 - 2 -1.25176892 -1.60578140 -0.32531467 1.300 - 3 -0.84511660 1.70302801 -0.79786925 1.300 - 4 0.27762890 0.25542878 2.02702763 1.300 - 5 1.81926913 -0.35267353 -0.90386606 1.300 + 1 -0.00011236 0.00005399 0.00004553 2.000 + 2 -1.25173292 -1.60587698 -0.32521237 1.300 + 3 -0.84495618 1.70307728 -0.79798762 1.300 + 4 0.27761384 0.25531204 2.02706315 1.300 + 5 1.81918667 -0.35256632 -0.90390869 1.300 number of segments per atom = 128 - number of points per atom = 128 + number of points per atom = 512 atom ( nspa, nppa ) ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 51, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface points = 289 - molecular surface = 55.386 angstrom**2 - molecular volume = 30.985 angstrom**3 - G(cav/disp) = 1.137 kcal/mol - Contributions to the molecular surface - 1 1.0946962217400331 - 2 1.4023536759743744 - 3 1.4023536759743744 - 4 1.4023536759743744 - 5 1.4023536759743744 - 6 1.4023536759743744 - 7 1.4023536759743744 - 8 1.4023536759743744 - 9 0.94624109193261929 - 10 1.4023536759743744 - 11 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0.14812 5 + 222 0.44437 5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 -lineq- algorithm = 1 -bem- low level = 3 + -bem- high level = 4 -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -1764,7 +1642,7 @@ The SCF is already converged - Total SCF energy = -40.171934306055 + Total SCF energy = -40.171942346892 NWChem Gradients Module ----------------------- @@ -1775,17 +1653,17 @@ atom coordinates gradient x y z x y z - 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 - 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 - 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 - 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 - 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + 1 C -0.000112 0.000054 0.000046 0.000017 -0.000004 -0.000006 + 2 H -1.251733 -1.605877 -0.325212 -0.000003 0.000002 -0.000008 + 3 H -0.844956 1.703077 -0.797988 -0.000013 0.000002 0.000018 + 4 H 0.277614 0.255312 2.027063 0.000004 -0.000008 -0.000000 + 5 H 1.819187 -0.352566 -0.903909 -0.000005 0.000008 -0.000003 no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 2.3 ok ok ok ok @@ -1796,7 +1674,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 2.3 ok ok ok ok @@ -1808,11 +1686,11 @@ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 - 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 - 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 - 4 H 1.0000 0.14691490 0.13516710 1.07265690 - 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + 1 C 6.0000 -0.00005946 0.00002857 0.00002410 + 2 H 1.0000 -0.66238858 -0.84979356 -0.17209498 + 3 H 1.0000 -0.44713158 0.90122975 -0.42227690 + 4 H 1.0000 0.14690693 0.13510532 1.07267570 + 5 H 1.0000 0.96267220 -0.18657008 -0.47832791 Atomic Mass ----------- @@ -1821,13 +1699,13 @@ H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.4221336851 + Effective nuclear repulsion energy (a.u.) 13.4221284089 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000682554 -0.0000092914 0.0001117155 + -0.0005627332 0.0002699432 0.0002276676 Final and change from initial internal coordinates @@ -1842,19 +1720,19 @@ Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.09109 0.00048 - 2 Stretch 1 3 1.09107 0.00047 + 1 Stretch 1 2 1.09110 0.00049 + 2 Stretch 1 3 1.09104 0.00043 3 Stretch 1 4 1.09107 0.00046 - 4 Stretch 1 5 1.09108 0.00047 - 5 Bend 2 1 3 109.47375 0.00253 - 6 Bend 2 1 4 109.47277 0.00155 - 7 Bend 2 1 5 109.46896 -0.00227 - 8 Bend 3 1 4 109.47013 -0.00109 - 9 Bend 3 1 5 109.46884 -0.00239 - 10 Bend 4 1 5 109.47288 0.00166 + 4 Stretch 1 5 1.09110 0.00049 + 5 Bend 2 1 3 109.48413 0.01291 + 6 Bend 2 1 4 109.46783 -0.00339 + 7 Bend 2 1 5 109.46630 -0.00492 + 8 Bend 3 1 4 109.47913 0.00790 + 9 Bend 3 1 5 109.45865 -0.01257 + 10 Bend 4 1 5 109.47129 0.00006 - Task times cpu: 0.5s wall: 0.8s + Task times cpu: 0.6s wall: 1.0s NWChem Input Module @@ -1934,4 +1812,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.0s wall: 2.9s + Total times cpu: 1.2s wall: 2.9s diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw index 79c22c5..aca0cae 100644 --- a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -3,7 +3,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 2.3 ok ok ok ok @@ -15,11 +15,11 @@ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 - 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 - 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 - 4 H 1.0000 0.14691490 0.13516710 1.07265690 - 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + 1 C 6.0000 -0.00005946 0.00002857 0.00002410 + 2 H 1.0000 -0.66238858 -0.84979356 -0.17209498 + 3 H 1.0000 -0.44713158 0.90122975 -0.42227690 + 4 H 1.0000 0.14690693 0.13510532 1.07267570 + 5 H 1.0000 0.96267220 -0.18657008 -0.47832791 Atomic Mass ----------- @@ -28,13 +28,13 @@ H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.4221336851 + Effective nuclear repulsion energy (a.u.) 13.4221284089 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000682554 -0.0000092914 0.0001117155 + -0.0005627332 0.0002699432 0.0002276676 Final and change from initial internal coordinates @@ -49,15 +49,15 @@ Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.09109 0.00048 - 2 Stretch 1 3 1.09107 0.00047 + 1 Stretch 1 2 1.09110 0.00049 + 2 Stretch 1 3 1.09104 0.00043 3 Stretch 1 4 1.09107 0.00046 - 4 Stretch 1 5 1.09108 0.00047 - 5 Bend 2 1 3 109.47375 0.00253 - 6 Bend 2 1 4 109.47277 0.00155 - 7 Bend 2 1 5 109.46896 -0.00227 - 8 Bend 3 1 4 109.47013 -0.00109 - 9 Bend 3 1 5 109.46884 -0.00239 - 10 Bend 4 1 5 109.47288 0.00166 + 4 Stretch 1 5 1.09110 0.00049 + 5 Bend 2 1 3 109.48413 0.01291 + 6 Bend 2 1 4 109.46783 -0.00339 + 7 Bend 2 1 5 109.46630 -0.00492 + 8 Bend 3 1 4 109.47913 0.00790 + 9 Bend 3 1 5 109.45865 -0.01257 + 10 Bend 4 1 5 109.47129 0.00006 diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv index b76b3c0..ec5faf0 100644 --- a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv @@ -231,31 +231,31 @@ -1.999999999999979572e-02,0.000000000000000000e+00 -1.899999999999979483e-02,0.000000000000000000e+00 -1.799999999999979394e-02,0.000000000000000000e+00 --1.699999999999979305e-02,0.000000000000000000e+00 --1.599999999999979217e-02,0.000000000000000000e+00 +-1.699999999999979305e-02,2.032869693612046266e-02 +-1.599999999999979217e-02,2.114913349834542447e-02 -1.499999999999979128e-02,0.000000000000000000e+00 -1.399999999999979039e-02,0.000000000000000000e+00 -1.299999999999978950e-02,0.000000000000000000e+00 -1.199999999999978861e-02,0.000000000000000000e+00 -1.099999999999978773e-02,0.000000000000000000e+00 -9.999999999999786837e-03,0.000000000000000000e+00 --8.999999999999785949e-03,0.000000000000000000e+00 --7.999999999999785061e-03,0.000000000000000000e+00 --6.999999999999784173e-03,0.000000000000000000e+00 --5.999999999999783284e-03,2.265584759484787492e-01 --4.999999999999782396e-03,2.744304388128175010e+00 --3.999999999999781508e-03,5.295877039527561614e+00 --2.999999999999780620e-03,6.772180688005566829e+00 --1.999999999999779732e-03,7.085471376808573751e+00 --9.999999999997788436e-04,3.576432274669528510e+00 -2.220446049250313081e-16,1.959407525018500351e+00 -1.000000000000222933e-03,1.959671832182117379e+00 -2.000000000000223821e-03,9.253045837613592894e+00 -3.000000000000224709e-03,1.219337913843993348e+01 -4.000000000000225597e-03,4.316969529505866987e+00 -5.000000000000226485e-03,2.903801196094219546e-03 -6.000000000000227374e-03,0.000000000000000000e+00 -7.000000000000228262e-03,0.000000000000000000e+00 +-8.999999999999785949e-03,1.367583593517958558e-02 +-7.999999999999785061e-03,4.030842566725031939e-02 +-6.999999999999784173e-03,2.113352256802661644e-01 +-5.999999999999783284e-03,5.979651792605946703e-01 +-4.999999999999782396e-03,3.234418683090502622e+00 +-3.999999999999781508e-03,5.606621416824626003e+00 +-2.999999999999780620e-03,6.237402184866913224e+00 +-1.999999999999779732e-03,5.610153280622261818e+00 +-9.999999999997788436e-04,1.152351748476425630e+00 +2.220446049250313081e-16,6.369428860004943127e-01 +1.000000000000222933e-03,1.185340290149551334e+00 +2.000000000000223821e-03,7.191988687419411441e+00 +3.000000000000224709e-03,1.174859186972056335e+01 +4.000000000000225597e-03,5.810879136005524970e+00 +5.000000000000226485e-03,2.202545645179069811e-01 +6.000000000000227374e-03,1.918303437605531001e-02 +7.000000000000228262e-03,8.644638114453392919e-02 8.000000000000229150e-03,0.000000000000000000e+00 9.000000000000230038e-03,0.000000000000000000e+00 1.000000000000023093e-02,0.000000000000000000e+00 diff --git a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv index a622530..fb736ba 100644 --- a/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv @@ -1,289 +1,248 @@ -1.964826357363930409e+00,2.640344225296363811e-01,2.640472293525328307e-01,3.979188338154558735e-06,3.065462075518738949e-01,1.298071298918678906e-05,1.094696221740033115e+00 -1.688820173347184816e+00,2.817010291346725426e-01,1.033697625057039993e+00,1.484520481164687978e-03,3.926990816987241395e-01,3.780300363176304027e-03,1.402353675974374436e+00 -1.688820173347184816e+00,1.033684818234143599e+00,2.817138359575689921e-01,1.095412081048525998e-03,3.926990816987241395e-01,2.789443958743244908e-03,1.402353675974374436e+00 -1.844066046669316394e+00,5.474449691289279274e-01,5.474577759518243214e-01,1.344083110061392331e-03,3.926990816987241395e-01,3.422679534281577399e-03,1.402353675974374436e+00 -2.640282820484324833e-01,1.964832497845134363e+00,2.640472293525328307e-01,8.368287555636002564e-04,3.926990816987241395e-01,2.130966927510182136e-03,1.402353675974374436e+00 -1.033678677752939645e+00,1.688826313828388770e+00,2.817138359575689921e-01,9.841011394347953366e-04,3.926990816987241395e-01,2.505992973494627647e-03,1.402353675974374436e+00 -2.816948886534686447e-01,1.688826313828388770e+00,1.033697625057039993e+00,1.347157361280050016e-03,3.926990816987241395e-01,3.430508050725668105e-03,1.402353675974374436e+00 -5.474388286477240850e-01,1.844072187150520348e+00,5.474577759518243214e-01,1.138111634994535496e-03,3.926990816987241395e-01,2.898177479996467965e-03,1.402353675974374436e+00 -1.354988764198668871e+00,5.726876639682085823e-01,1.355007711502769219e+00,3.494674047773337690e-05,2.649745311997369068e-01,1.318871678704495759e-04,9.462410919326192937e-01 -1.354988764198668871e+00,1.354994904679873047e+00,5.727004707911049763e-01,1.115955099929039074e-03,3.926990816987241395e-01,2.841756326757065385e-03,1.402353675974374436e+00 -5.726815234870047400e-01,1.354994904679873047e+00,1.355007711502769219e+00,4.971205617247415070e-05,2.931685098014041313e-01,1.695681988701641110e-04,1.046923602727803937e+00 -1.154693414536302365e+00,1.154699555017506318e+00,1.154712361840402490e+00,9.704975456379174052e-04,3.926990816987241395e-01,2.471351706349229644e-03,1.402353675974374436e+00 --1.033692925438838062e+00,2.817010291346725426e-01,1.688839120651284942e+00,2.541269703399969644e-04,3.498428349296497930e-01,7.264032444486096061e-04,1.249311262594899663e+00 --2.640425297343308442e-01,1.964832497845134363e+00,2.640472293525328307e-01,-8.979850063116138722e-05,1.053065019732148111e-01,-8.527346265285884073e-04,3.760562910086894250e-01 --2.817091363393670056e-01,1.688826313828388770e+00,1.033697625057039993e+00,1.568911217200968022e-03,3.926990816987241395e-01,3.995199607837700805e-03,1.402353675974374436e+00 --5.474530763336223904e-01,1.844072187150520348e+00,5.474577759518243214e-01,6.716582206016874154e-04,3.814503160798221604e-01,1.760801321399708703e-03,1.362183610519666743e+00 --1.964840605049828826e+00,2.640344225296363811e-01,2.640472293525328307e-01,9.183518253249459487e-04,3.926990816987241395e-01,2.338563719966879617e-03,1.402353675974374436e+00 --1.688834421033083011e+00,1.033684818234143599e+00,2.817138359575689921e-01,7.351061017906577360e-04,3.926990816987241395e-01,1.871932316751954506e-03,1.402353675974374436e+00 --1.688834421033083011e+00,2.817010291346725426e-01,1.033697625057039993e+00,9.797880556329239318e-04,3.926990816987241395e-01,2.495009795782028670e-03,1.402353675974374436e+00 --1.844080294355214589e+00,5.474449691289279274e-01,5.474577759518243214e-01,9.442857907397984038e-04,3.926990816987241395e-01,2.404604020602848276e-03,1.402353675974374436e+00 --5.726957711729030454e-01,1.354994904679873047e+00,1.355007711502769219e+00,1.110792044373198461e-03,3.926990816987241395e-01,2.828608713746343963e-03,1.402353675974374436e+00 --1.355003011884567288e+00,1.354994904679873047e+00,5.727004707911049763e-01,8.646565420858037592e-04,3.926990816987241395e-01,2.201829803995217823e-03,1.402353675974374436e+00 --1.355003011884567288e+00,5.726876639682085823e-01,1.355007711502769219e+00,1.142537527637298113e-03,3.926990816987241395e-01,2.909447923063503572e-03,1.402353675974374436e+00 --1.154707662222200559e+00,1.154699555017506318e+00,1.154712361840402490e+00,1.547101181064871808e-03,3.926990816987241395e-01,3.939660806876539752e-03,1.402353675974374436e+00 --1.033692925438838062e+00,-2.817029958581631077e-01,1.688839120651284942e+00,8.125110920672111957e-04,3.926990816987241395e-01,2.069042505911851577e-03,1.402353675974374436e+00 --2.817091363393670056e-01,-1.033686784957634108e+00,1.688839120651284942e+00,9.031080275895144545e-04,3.926990816987241395e-01,2.299745707789488218e-03,1.402353675974374436e+00 --5.474530763336223904e-01,-5.474469358524185481e-01,1.844084993973416742e+00,-1.632041738603441221e-05,9.460801912063464270e-03,-1.725056452690786751e-03,3.378513207022530024e-02 --1.964840605049828826e+00,-2.640363892531269463e-01,2.640472293525328307e-01,7.621013291888739140e-04,3.926990816987241395e-01,1.940675098837008452e-03,1.402353675974374436e+00 --1.688834421033083011e+00,-2.817029958581631077e-01,1.033697625057039993e+00,1.115537814895190601e-03,3.926990816987241395e-01,2.840693719144021280e-03,1.402353675974374436e+00 --1.844080294355214589e+00,-5.474469358524185481e-01,5.474577759518243214e-01,5.483245641304431957e-04,3.926990816987241395e-01,1.396297036801104167e-03,1.402353675974374436e+00 --2.640425297343308442e-01,-1.964834464568624650e+00,2.640472293525328307e-01,-5.938706098477322003e-05,4.735026846387896393e-02,-1.254207482056337144e-03,1.690908538707436015e-01 --2.817091363393670056e-01,-1.688828280551879057e+00,1.033697625057039993e+00,1.157059955023026802e-03,3.926990816987241395e-01,2.946428980729613040e-03,1.402353675974374436e+00 --5.474530763336223904e-01,-1.844074153874010635e+00,5.474577759518243214e-01,-4.379882259279420397e-06,2.210775159963625572e-03,-1.981152284772135473e-03,7.894820275404527618e-03 --1.355003011884567288e+00,-5.726896306916992030e-01,1.355007711502769219e+00,1.478840739379820536e-03,3.926990816987241395e-01,3.765837019487548471e-03,1.402353675974374436e+00 --5.726957711729030454e-01,-1.354996871403363334e+00,1.355007711502769219e+00,1.573700127991079899e-03,3.926990816987241395e-01,4.007394469026059371e-03,1.402353675974374436e+00 --1.154707662222200559e+00,-1.154701521740996606e+00,1.154712361840402490e+00,1.214184746721645117e-03,3.926990816987241395e-01,3.091896068280492599e-03,1.402353675974374436e+00 -2.816948886534686447e-01,-1.033686784957634108e+00,1.688839120651284942e+00,1.639387002079307012e-04,3.141715932860765226e-01,5.218126135886905692e-04,1.121926964599996301e+00 -2.640282820484324833e-01,-1.964834464568624650e+00,2.640472293525328307e-01,8.482122313751541600e-04,3.926990816987241395e-01,2.159954710629795414e-03,1.402353675974374436e+00 -2.816948886534686447e-01,-1.688828280551879057e+00,1.033697625057039993e+00,1.129870498176320341e-03,3.926990816987241395e-01,2.877191597415419081e-03,1.402353675974374436e+00 -1.033678677752939645e+00,-1.688828280551879057e+00,2.817138359575689921e-01,1.032057315338042206e-03,3.926990816987241395e-01,2.628112372643206379e-03,1.402353675974374436e+00 -5.474388286477240850e-01,-1.844074153874010635e+00,5.474577759518243214e-01,9.195001300621152276e-04,3.926990816987241395e-01,2.341487853968420886e-03,1.402353675974374436e+00 -1.964826357363930409e+00,-2.640363892531269463e-01,2.640472293525328307e-01,-2.679805750742588079e-05,1.966568441520355134e-02,-1.362681152693993652e-03,7.022742378442967115e-02 -1.688820173347184816e+00,-1.033686784957634108e+00,2.817138359575689921e-01,2.979235935367545896e-04,3.721210675047344485e-01,8.006093165713176404e-04,1.328868263876228362e+00 -1.688820173347184816e+00,-2.817029958581631077e-01,1.033697625057039993e+00,1.527143547627055368e-03,3.926990816987241395e-01,3.888839110651826515e-03,1.402353675974374436e+00 -1.844066046669316394e+00,-5.474469358524185481e-01,5.474577759518243214e-01,1.032130716858529812e-03,3.926990816987241395e-01,2.628299288080263377e-03,1.402353675974374436e+00 -5.726815234870047400e-01,-1.354996871403363334e+00,1.355007711502769219e+00,1.127063293615779673e-03,3.926990816987241395e-01,2.870043109702136771e-03,1.402353675974374436e+00 -1.354988764198668871e+00,-1.354996871403363334e+00,5.727004707911049763e-01,1.184516750025905790e-03,3.926990816987241395e-01,3.016347135068317593e-03,1.402353675974374436e+00 -1.354988764198668871e+00,-5.726896306916992030e-01,1.355007711502769219e+00,9.027205947669675323e-04,3.926990816987241395e-01,2.298759118208298230e-03,1.402353675974374436e+00 -1.154693414536302365e+00,-1.154701521740996606e+00,1.154712361840402490e+00,1.291814431977910543e-03,3.926990816987241395e-01,3.289578438507735365e-03,1.402353675974374436e+00 -2.640282820484324833e-01,2.640344225296363811e-01,-1.964821657745728478e+00,9.282099303712698689e-04,3.926990816987241395e-01,2.363667178329145573e-03,1.402353675974374436e+00 -1.033678677752939645e+00,2.817010291346725426e-01,-1.688815473728982663e+00,-3.781110031265428196e-05,1.958294181223591279e-01,-1.930818192444863266e-04,6.993194462789734667e-01 -2.816948886534686447e-01,1.033684818234143599e+00,-1.688815473728982663e+00,1.164338540682464734e-03,3.926990816987241395e-01,2.964963746912290411e-03,1.402353675974374436e+00 -5.474388286477240850e-01,5.474449691289279274e-01,-1.844061347051114463e+00,1.361740537250600517e-03,3.926990816987241395e-01,3.467643803392741076e-03,1.402353675974374436e+00 -1.688820173347184816e+00,1.033684818234143599e+00,-2.816901890352667137e-01,6.343166144894731972e-04,3.926990816987241395e-01,1.615273994901053221e-03,1.402353675974374436e+00 -2.640282820484324833e-01,1.964832497845134363e+00,-2.640235824302305523e-01,-1.270761539410094633e-04,1.482632860478700076e-01,-8.570979190356011173e-04,5.294577295721397681e-01 -1.033678677752939645e+00,1.688826313828388770e+00,-2.816901890352667137e-01,1.181385661786181051e-03,3.926990816987241395e-01,3.008373884338572373e-03,1.402353675974374436e+00 -2.816948886534686447e-01,1.688826313828388770e+00,-1.033673978134737714e+00,-6.697901308632380342e-06,3.437952011573761242e-03,-1.948224200362337318e-03,1.227714773459227977e-02 -5.474388286477240850e-01,1.844072187150520348e+00,-5.474341290295220430e-01,6.408891114786575320e-04,3.925888740229009355e-01,1.632468859627622757e-03,1.401960117276343620e+00 -1.354988764198668871e+00,5.726876639682085823e-01,-1.354984064580466940e+00,-3.452826435888571834e-07,1.515191887522804586e-04,-2.278804727191099597e-03,5.410847675229131168e-04 -1.354988764198668871e+00,1.354994904679873047e+00,-5.726768238688026980e-01,1.237619983629517379e-03,3.926990816987241395e-01,3.151573409023172498e-03,1.402353675974374436e+00 -5.726815234870047400e-01,1.354994904679873047e+00,-1.354984064580466940e+00,1.283691866143558784e-03,3.926990816987241395e-01,3.268894494457712675e-03,1.402353675974374436e+00 -1.154693414536302365e+00,1.154699555017506318e+00,-1.154688714918100212e+00,1.543922396217738396e-03,3.926990816987241395e-01,3.931566097733389144e-03,1.402353675974374436e+00 --2.640425297343308442e-01,2.640344225296363811e-01,-1.964821657745728478e+00,8.716729496864715921e-04,3.926990816987241395e-01,2.219696939233518820e-03,1.402353675974374436e+00 --2.817091363393670056e-01,1.033684818234143599e+00,-1.688815473728982663e+00,-1.013907387804337100e-04,1.266285230407143692e-01,-8.006943170918446586e-04,4.521985995006428394e-01 --1.033692925438838062e+00,2.817010291346725426e-01,-1.688815473728982663e+00,1.122612413565976866e-03,3.926990816987241395e-01,2.858709036725573180e-03,1.402353675974374436e+00 --5.474530763336223904e-01,5.474449691289279274e-01,-1.844061347051114463e+00,7.224417050255733941e-04,3.926990816987241395e-01,1.839682695208911525e-03,1.402353675974374436e+00 --1.964840605049828826e+00,2.640344225296363811e-01,-2.640235824302305523e-01,1.196164252373478013e-03,3.926990816987241395e-01,3.046007256240966694e-03,1.402353675974374436e+00 --1.688834421033083011e+00,1.033684818234143599e+00,-2.816901890352667137e-01,-4.420253532998907913e-05,3.378227737796406227e-02,-1.308453389196966325e-03,1.206386851195118820e-01 --1.688834421033083011e+00,2.817010291346725426e-01,-1.033673978134737714e+00,1.434218820337569700e-03,3.926990816987241395e-01,3.652208235714419007e-03,1.402353675974374436e+00 --1.844080294355214589e+00,5.474449691289279274e-01,-5.474341290295220430e-01,8.989029511627027796e-04,3.926990816987241395e-01,2.289037568598987615e-03,1.402353675974374436e+00 --1.355003011884567288e+00,5.726876639682085823e-01,-1.354984064580466940e+00,2.291643076465449478e-04,3.564590876473570091e-01,6.428909111534727864e-04,1.272938326553685329e+00 --2.640425297343308442e-01,-2.640363892531269463e-01,-1.964821657745728478e+00,7.339249469300541734e-04,3.926990816987241395e-01,1.868924530598001189e-03,1.402353675974374436e+00 --1.033692925438838062e+00,-2.817029958581631077e-01,-1.688815473728982663e+00,1.226430469759839676e-03,3.926990816987241395e-01,3.123079545932700048e-03,1.402353675974374436e+00 --2.817091363393670056e-01,-1.033686784957634108e+00,-1.688815473728982663e+00,1.196284329683315519e-03,3.926990816987241395e-01,3.046313030599588113e-03,1.402353675974374436e+00 --5.474530763336223904e-01,-5.474469358524185481e-01,-1.844061347051114463e+00,8.980399587683635283e-04,3.926990816987241395e-01,2.286839976512430959e-03,1.402353675974374436e+00 --1.964840605049828826e+00,-2.640363892531269463e-01,-2.640235824302305523e-01,8.661046982732014407e-04,3.926990816987241395e-01,2.205517503444713156e-03,1.402353675974374436e+00 --1.688834421033083011e+00,-2.817029958581631077e-01,-1.033673978134737714e+00,1.217867631335627088e-03,3.926990816987241395e-01,3.101274456938929620e-03,1.402353675974374436e+00 --1.844080294355214589e+00,-5.474469358524185481e-01,-5.474341290295220430e-01,-8.942875572462102331e-05,9.434880976206323766e-02,-9.478525055074884121e-04,3.369256674125454265e-01 --2.817091363393670056e-01,-1.688828280551879057e+00,-1.033673978134737714e+00,-5.062388788652381812e-05,4.607997811198637217e-02,-1.098609199932659578e-03,1.645545653293356281e-01 --1.355003011884567288e+00,-5.726896306916992030e-01,-1.354984064580466940e+00,7.503469535507409057e-04,3.926990816987241395e-01,1.910742827064723344e-03,1.402353675974374436e+00 --5.726957711729030454e-01,-1.354996871403363334e+00,-1.354984064580466940e+00,-9.637285403079598445e-05,1.486510960260687686e-01,-6.483157985858051253e-04,5.308426239450881878e-01 -2.640282820484324833e-01,-2.640363892531269463e-01,-1.964821657745728478e+00,8.444185624458333886e-04,3.926990816987241395e-01,2.150294212028907095e-03,1.402353675974374436e+00 -2.816948886534686447e-01,-1.033686784957634108e+00,-1.688815473728982663e+00,1.236675556219712880e-03,3.926990816987241395e-01,3.149168444372582934e-03,1.402353675974374436e+00 -5.474388286477240850e-01,-5.474469358524185481e-01,-1.844061347051114463e+00,7.250252671807940006e-04,3.926990816987241395e-01,1.846261682213527723e-03,1.402353675974374436e+00 -2.640282820484324833e-01,-1.964834464568624650e+00,-2.640235824302305523e-01,7.666467609534587243e-04,3.926990816987241395e-01,1.952249945778137749e-03,1.402353675974374436e+00 -2.816948886534686447e-01,-1.688828280551879057e+00,-1.033673978134737714e+00,1.449054981958804817e-03,3.926990816987241395e-01,3.689988211050896326e-03,1.402353675974374436e+00 -1.033678677752939645e+00,-1.688828280551879057e+00,-2.816901890352667137e-01,1.153126938268439266e-03,3.926990816987241395e-01,2.936413635805519475e-03,1.402353675974374436e+00 -5.474388286477240850e-01,-1.844074153874010635e+00,-5.474341290295220430e-01,1.326107057278252217e-03,3.926990816987241395e-01,3.376903891758096295e-03,1.402353675974374436e+00 -5.726815234870047400e-01,-1.354996871403363334e+00,-1.354984064580466940e+00,1.322071020834998407e-03,3.926990816987241395e-01,3.366626209351010653e-03,1.402353675974374436e+00 -1.354988764198668871e+00,-1.354996871403363334e+00,-5.726768238688026980e-01,-8.007653828671798153e-06,4.028115085712782005e-03,-1.987940676539739267e-03,1.438465802685757848e-02 --1.939549348438804888e+00,-6.781199765130792034e-01,-5.261120553674488191e-04,-2.617072956900756892e-04,1.428098396358153666e-01,-1.832557871064522661e-03,5.099831217131345351e-01 --1.760145335408419998e+00,-6.666366826410103918e-01,4.997466268026668490e-01,-5.800637657266619746e-05,2.478954905618892257e-02,-2.339952874543492923e-03,8.852507394291309062e-02 --1.861055149366455552e+00,-4.939031279805736752e-01,1.836907364771380446e-01,-2.995495125767807108e-05,1.495469068230853224e-02,-2.003047197299434156e-03,5.340416219125381642e-02 --1.334303378891951164e+00,-1.032849285453754762e+00,9.255885833191356271e-01,-9.080271221206651279e-06,9.371784298218336501e-03,-9.688946023792817473e-04,3.346724444629152473e-02 --8.455139339059857262e-01,-1.521638730439720533e+00,9.255885833191356271e-01,-3.676396346486232136e-05,4.874380198355478949e-02,-7.542284755970772537e-04,1.740672516903090938e-01 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--6.303227791370573652e-01,1.998941377650814033e+00,2.496814908987655679e-01,-3.481741998024487058e-04,1.656356314959734621e-01,-2.102048916998349240e-03,5.914954924160443772e-01 --1.119112224123022692e+00,1.998941377650814033e+00,-2.391079540871999809e-01,-6.627261199636038129e-04,1.659153498462327403e-01,-3.994362912038012386e-03,5.924943846340418041e-01 --8.030563337974939708e-01,2.099851191608849366e+00,-6.637439942676325033e-02,-4.845100726559162306e-04,1.659153498462327403e-01,-2.920224518737724560e-03,5.924943846340418041e-01 --1.724358193669876416e+00,1.072826682276311061e+00,-2.505912479592687370e-01,-1.367818098999453304e-04,1.354746750662177979e-01,-1.009648554854172082e-03,4.837887772966537048e-01 --1.544954180639491748e+00,1.573099421134345199e+00,-2.391079540871999809e-01,-5.066653359626901781e-04,1.659153498462327403e-01,-3.053758054527554080e-03,5.924943846340418041e-01 --1.544954180639491748e+00,1.084309976148379651e+00,2.496814908987655679e-01,-5.623376820168349074e-06,2.144181108711843125e-03,-2.622622127077081731e-03,7.657008635593742438e-03 --1.645863994597527302e+00,1.257043530808816367e+00,-6.637439942676325033e-02,-3.121725157232966338e-04,1.547382295939628838e-01,-2.017423338385383909e-03,5.525801693912277823e-01 --8.194640848411937073e-01,1.781950969663439910e+00,4.585330394278601673e-01,-9.788599317872546143e-05,1.005070882515080727e-01,-9.739212913399341535e-04,3.589172759490085185e-01 --1.327963772652117402e+00,1.781950969663439910e+00,-4.996664838306352080e-02,-5.274336670841660128e-04,1.659153498462327403e-01,-3.178932314418055592e-03,5.924943846340418041e-01 --1.327963772652117402e+00,1.273451281852516326e+00,4.585330394278601673e-01,-2.394221235667873979e-06,8.816414371309962876e-04,-2.715640548224521836e-03,3.148398272040064255e-03 --1.197771800146992360e+00,1.651758997158314868e+00,3.283410669227350698e-01,-2.938484811281087987e-04,1.514709997914945594e-01,-1.939965283998931235e-03,5.409126816448225350e-01 --1.724358193669876416e+00,7.295806672077039812e-01,-2.505912479592687370e-01,-2.325681571394498222e-07,2.697638426738918865e-04,-8.621176019522874129e-04,9.633440312165980840e-04 --2.755934701963815847e-01,1.072826682276311061e+00,-1.699355971432763512e+00,-6.835154943704013233e-05,1.171972210299293132e-01,-5.832181756219698057e-04,4.185188134750777444e-01 -2.246792686616527202e-01,1.084309976148379651e+00,-1.519951958402378844e+00,-3.982707105162740857e-08,1.764327167402822787e-05,-2.257351798887438296e-03,6.300525782046519682e-05 --2.641101763243128286e-01,1.573099421134345199e+00,-1.519951958402378844e+00,-4.699342411278897131e-04,1.659153498462327403e-01,-2.832373505907777918e-03,5.924943846340418041e-01 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Wall clock time for this job: 5.05 s So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +NaN value encountered in sigma matrix, segment number 1... +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : ValueError +Exception message : NaN value encountered in sigma matrix... +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 105, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 215, in generateSP + sigmaMatrix,avgSigmaMatrix=getSigmaMatrix(segmentCoordinates, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 593, in getSigmaMatrix + raise ValueError('NaN value encountered in sigma matrix...') + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 3.13 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 3.29 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz index dac82ee..5c535c8 100644 --- a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -1,291 +1,291 @@ 289 cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q - Bq 1.9648263573640934 0.26403442252931930 0.26404722935208341 -3.9791883318029992E-006 - Bq 1.6888201733473478 0.28170102913435546 1.0336976250565906 -1.4845204812339817E-003 - Bq 1.6888201733473478 1.0336848182338265 0.28171383595711957 -1.0954120811237733E-003 - Bq 1.8440660466694794 0.54744496912861096 0.54745777595137490 -1.3440831101270696E-003 - Bq 0.26402828204859552 1.9648324978448171 0.26404722935208341 -8.3682875559531458E-004 - Bq 1.0336786777531028 1.6888263138280715 0.28171383595711957 -9.8410113951673066E-004 - Bq 0.28169488865363168 1.6888263138280715 1.0336976250565906 -1.3471573613483175E-003 - Bq 0.54743882864788718 1.8440721871502030 0.54745777595137490 -1.1381116350638804E-003 - Bq 1.3549887641988321 0.57268766396789161 1.3550077115023200 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-0.60532055690187281 3.5822549281254082E-004 - Bq -0.26411017632751482 1.9989413776543301 -1.0941100018878385 6.4324902326624324E-004 - Bq -9.1376621667078106E-002 2.0998511916123657 -0.77805411156230952 4.7604932227790253E-004 - Bq 0.43353081718754533 1.7819509696669560 -0.79446186260600937 9.8475489270551694E-005 - Bq -7.4968870623378370E-002 1.7819509696669560 -1.3029615504169330 4.8999038495087417E-004 - Bq 0.30333884468242023 1.6517589971618309 -1.1727695779118079 2.1955050812098474E-004 - Bq -0.61883948526819055 1.0728266822798271 -1.6993559714346917 2.8404785896564796E-004 - Bq -0.63032277914025936 1.5730994211378613 -1.5199519584043073 6.1983533275377051E-004 - Bq -1.1191122241262250 1.0843099761518957 -1.5199519584043073 4.5051756959860878E-004 - Bq -0.80305633380069608 1.2570435308123324 -1.6208617723623429 4.6479606510748241E-004 - Bq -0.61883948526819055 2.1783453906847150 -0.59383726302980411 6.0487297964774162E-004 - Bq -0.63032277914025936 1.9989413776543301 -1.0941100018878385 8.0279785661567212E-004 - Bq -1.1191122241262250 1.9989413776543301 -0.60532055690187281 8.1426516906322164E-004 - Bq -0.80305633380069608 2.0998511916123657 -0.77805411156230952 7.7455928649912127E-004 - Bq -1.7243581936730783 1.0728266822798271 -0.59383726302980411 2.8328656106066413E-004 - Bq -1.5449541806426936 1.5730994211378613 -0.60532055690187281 6.4114302621740200E-004 - Bq -1.5449541806426936 1.0843099761518957 -1.0941100018878385 4.4321772369329364E-004 - Bq -1.6458639946007292 1.2570435308123324 -0.77805411156230952 4.7241240149386703E-004 - Bq -0.81946408484439581 1.7819509696669560 -1.3029615504169330 8.3063759741009910E-004 - Bq -1.3279637726553195 1.7819509696669560 -0.79446186260600937 8.4220471104108001E-004 - Bq -1.3279637726553195 1.2734512818560324 -1.3029615504169330 6.2138049899677483E-004 - Bq -1.1977718001501945 1.6517589971618309 -1.1727695779118079 9.2093023822047159E-004 - Bq -0.61883948526819055 0.72958066721122006 -1.6993559714346917 5.2044016819572636E-005 - Bq -1.1191122241262250 0.71809737333915136 -1.5199519584043073 1.7252911299213758E-004 - Bq -0.80305633380069608 0.54536381867871475 -1.6208617723623429 5.0972072847024620E-007 - Bq -1.7243581936730783 0.72958066721122006 -0.59383726302980411 7.8691111188253696E-005 - Bq -1.5449541806426936 0.71809737333915136 -1.0941100018878385 1.6184094245944250E-004 - Bq -1.6458639946007292 0.54536381867871475 -0.77805411156230952 1.8766721925534662E-006 - Bq -1.3279637726553195 0.52895606763501490 -1.3029615504169330 1.7674336619125898E-005 - Bq 0.31853790771977369 0.30679010672328733 2.3497986206854384 6.9185244786331638E-004 - Bq 0.81881064657780789 0.31827340059535614 2.1703946076550533 7.4717676321249397E-004 - Bq 0.33002120159184239 0.80706284558132158 2.1703946076550533 7.4205409898285665E-004 - Bq 0.50275475625227917 0.49100695525579280 2.2713044216130891 7.5117803570233705E-004 - Bq 1.4240566161246615 0.30679010672328733 1.2442799122805506 4.1691516414275891E-006 - Bq 1.2446526030942768 0.31827340059535614 1.7445526511385852 3.9370911295191074E-004 - Bq 1.2446526030942768 0.80706284558132158 1.2557632061526196 1.6896292145082847E-005 - Bq 1.3455624170523124 0.49100695525579280 1.4284967608130561 1.1835800332180477E-004 - Bq 0.31853790771977369 1.4123088151281751 1.2442799122805506 3.0350443431692662E-006 - Bq 0.81881064657780789 1.2329048020977904 1.2557632061526196 2.1580649988654785E-005 - Bq 0.33002120159184239 1.2329048020977904 1.7445526511385852 3.9437490929487259E-004 - Bq 0.50275475625227917 1.3338146160558262 1.4284967608130561 1.3668394857801840E-004 - Bq 1.0276621951069025 0.50741470629949259 1.9534041996676796 6.1706779946355786E-004 - Bq 1.0276621951069025 1.0159143941104163 1.4449045118567558 2.9842313660166740E-004 - Bq 0.51916250729597890 1.0159143941104163 1.9534041996676796 6.1526251350903054E-004 - Bq 0.89747022260177745 0.88572242160529102 1.8232122271625546 5.8948564682591363E-004 - Bq -2.4708107348833309E-002 0.30679010672328733 2.3497986206854384 6.5487367131734323E-004 - Bq -3.6191401220902086E-002 0.80706284558132158 2.1703946076550533 6.8889552989815630E-004 - Bq -0.52498084620686769 0.31827340059535614 2.1703946076550533 5.6880164644008762E-004 - Bq -0.20892495588133880 0.49100695525579280 2.2713044216130891 6.5370340178920558E-004 - Bq -2.4708107348833309E-002 1.4123088151281751 1.2442799122805506 2.5322112546441342E-008 - Bq -3.6191401220902086E-002 1.2329048020977904 1.7445526511385852 3.5133747085486520E-004 - Bq -0.20892495588133880 1.3338146160558262 1.4284967608130561 4.3196934030225096E-005 - Bq -0.95082280272333641 0.31827340059535614 1.7445526511385852 2.0357490146003375E-004 - Bq -0.22533270692503854 1.0159143941104163 1.9534041996676796 5.0258517489523442E-004 - Bq -0.73383239473596229 1.0159143941104163 1.4449045118567558 3.4455161729069979E-006 - Bq -0.73383239473596229 0.50741470629949259 1.9534041996676796 4.0320817693485561E-004 - Bq -0.60364042223083714 0.88572242160529102 1.8232122271625546 3.7204611569648891E-004 - Bq -2.4708107348833309E-002 -3.6455908345319636E-002 2.3497986206854384 6.2019779216284060E-004 - Bq -0.52498084620686769 -4.7939202217388406E-002 2.1703946076550533 5.1467849549681932E-004 - Bq -3.6191401220902086E-002 -0.53672864720335400 2.1703946076550533 5.1427495974134217E-004 - Bq -0.20892495588133880 -0.22067275687782512 2.2713044216130891 5.5831469935018092E-004 - Bq -0.95082280272333641 -4.7939202217388406E-002 1.7445526511385852 1.2645472462555245E-004 - Bq -3.6191401220902086E-002 -0.96257060371982262 1.7445526511385852 1.2074293537844723E-004 - Bq -0.73383239473596229 -0.23708050792152485 1.9534041996676796 3.4905072375928606E-004 - Bq -0.22533270692503854 -0.74558019573244860 1.9534041996676796 3.4649912489464021E-004 - Bq -0.60364042223083714 -0.61538822322732345 1.8232122271625546 4.9641504297485730E-005 - Bq 0.31853790771977369 -3.6455908345319636E-002 2.3497986206854384 6.5768445059302303E-004 - Bq 0.33002120159184239 -0.53672864720335400 2.1703946076550533 5.7477545663067817E-004 - Bq 0.81881064657780789 -4.7939202217388406E-002 2.1703946076550533 6.9943547791018006E-004 - Bq 0.50275475625227917 -0.22067275687782512 2.2713044216130891 6.6216020412785705E-004 - Bq 0.33002120159184239 -0.96257060371982262 1.7445526511385852 1.8091221087822109E-004 - Bq 1.4240566161246615 -3.6455908345319636E-002 1.2442799122805506 2.5860652316732675E-007 - Bq 1.2446526030942768 -4.7939202217388406E-002 1.7445526511385852 3.6727392643455786E-004 - Bq 1.3455624170523124 -0.22067275687782512 1.4284967608130561 6.0792606032931294E-005 - Bq 0.51916250729597890 -0.74558019573244860 1.9534041996676796 4.1299991446285472E-004 - Bq 1.0276621951069025 -0.74558019573244860 1.4449045118567558 1.0216625826332255E-005 - Bq 1.0276621951069025 -0.23708050792152485 1.9534041996676796 5.2352666553361993E-004 - Bq 0.89747022260177745 -0.61538822322732345 1.8232122271625546 4.1425734719599381E-004 - Bq 2.2398575498333524 -1.5003798987953967E-002 -0.30668234558605451 4.6364001109852620E-004 - Bq 2.0604535368029677 -3.5205051158851918E-003 0.19359039327197983 1.6334808650040497E-004 - Bq 2.0604535368029677 0.48526893987008030 -0.29519905171398575 3.8064334701282446E-004 - Bq 2.1613633507610039 0.16921304954455152 -0.12246549705354899 3.3843466200972799E-004 - Bq 1.6346115802864991 0.91111089638654907 -0.29519905171398575 1.8670694315491948E-006 - Bq 1.8434631288155938 0.18562080058825126 0.40244194180107445 2.5017252952756657E-007 - Bq 1.8434631288155938 0.69412048839917495 -0.10605774600984925 6.9479700773611831E-005 - Bq 1.6346115802864991 -1.2843645094310638 -0.29519905171398575 3.1017136008679110E-004 - Bq 1.3185556899609703 -1.3852743233890996 -0.12246549705354899 5.9773418256785157E-006 - Bq 2.2398575498333524 -0.35824981405656087 -0.30668234558605451 5.1172550990588215E-004 - Bq 2.0604535368029677 -0.85852255291459523 -0.29519905171398575 5.5847566135106409E-004 - Bq 2.0604535368029677 -0.36973310792862968 0.19359039327197983 2.9640330809572725E-004 - Bq 2.1613633507610039 -0.54246666258906640 -0.12246549705354899 4.5671858947786539E-004 - Bq 1.8434631288155938 -1.0673741014436899 -0.10605774600984925 3.8662977613450312E-004 - Bq 1.8434631288155938 -0.55887441363276613 0.40244194180107445 1.3286867468818801E-004 - Bq 1.7132711563104688 -0.93718212893856478 0.27224996929594930 9.1867945316529109E-005 - Bq 1.1343388414284648 -1.5003798987953967E-002 -1.7554470690595492 2.0389831891198150E-004 - Bq 1.6346115802864991 -3.5205051158851918E-003 -1.5760430560291645 5.9577219144425330E-004 - Bq 1.1458221353005336 0.48526893987008030 -1.5760430560291645 1.8129682406249020E-005 - Bq 1.3185556899609703 0.16921304954455152 -1.6769528699872001 3.0389688981575694E-004 - Bq 2.2398575498333524 -1.5003798987953967E-002 -0.64992836065466142 5.9017957963535645E-004 - Bq 2.0604535368029677 -3.5205051158851918E-003 -1.1502010995126957 7.8748089464895346E-004 - Bq 2.0604535368029677 0.48526893987008030 -0.66141165452673023 5.0707430845831135E-004 - Bq 2.1613633507610039 0.16921304954455152 -0.83414520918716695 6.4507146853030385E-004 - Bq 1.6346115802864991 0.91111089638654907 -0.66141165452673023 9.0248221047600736E-005 - Bq 1.8434631288155938 0.18562080058825126 -1.3590526480417902 6.7754459682444368E-004 - Bq 1.8434631288155938 0.69412048839917495 -0.85055296023086657 4.1758327818619263E-004 - Bq 1.3349634410046700 0.69412048839917495 -1.3590526480417902 9.4191701346612602E-005 - Bq 1.7132711563104688 0.56392851589404980 -1.2288606755366651 4.9396221124556436E-004 - Bq 0.79109282635985789 -1.5003798987953967E-002 -1.7554470690595492 6.1538213659032672E-006 - Bq 0.79109282635985789 -0.35824981405656087 -1.7554470690595492 5.0619299803364891E-005 - Bq 0.77960953248778908 -0.85852255291459523 -1.5760430560291645 3.5455409336644738E-005 - Bq 0.77960953248778908 -1.2843645094310638 -1.1502010995126957 3.4440981110938081E-007 - Bq 1.1343388414284648 -0.35824981405656087 -1.7554470690595492 2.9537216712056540E-004 - Bq 1.1458221353005336 -0.85852255291459523 -1.5760430560291645 3.6431175609366779E-004 - Bq 1.6346115802864991 -0.36973310792862968 -1.5760430560291645 6.6717130295525402E-004 - Bq 1.3185556899609703 -0.54246666258906640 -1.6769528699872001 4.5308206450454612E-004 - Bq 1.1343388414284648 -1.4637685224614485 -0.64992836065466142 1.4902952369839923E-005 - Bq 1.1458221353005336 -1.2843645094310638 -1.1502010995126957 1.8216467445429394E-004 - Bq 1.6346115802864991 -1.2843645094310638 -0.66141165452673023 4.2756522843305749E-004 - Bq 1.3185556899609703 -1.3852743233890996 -0.83414520918716695 2.3260964610424502E-004 - Bq 2.2398575498333524 -0.35824981405656087 -0.64992836065466142 6.3717351698058800E-004 - Bq 2.0604535368029677 -0.85852255291459523 -0.66141165452673023 7.2308287183120066E-004 - Bq 2.0604535368029677 -0.36973310792862968 -1.1502010995126957 8.5325165082680420E-004 - Bq 2.1613633507610039 -0.54246666258906640 -0.83414520918716695 7.6823401102906060E-004 - Bq 1.3349634410046700 -1.0673741014436899 -1.3590526480417902 4.6508514200927214E-004 - Bq 1.8434631288155938 -1.0673741014436899 -0.85055296023086657 6.8896509006115627E-004 - Bq 1.8434631288155938 -0.55887441363276613 -1.3590526480417902 8.2865911111264050E-004 - Bq 1.7132711563104688 -0.93718212893856478 -1.2288606755366651 7.9778546475555107E-004 + Bq 1.9648263573640810 0.26403442252960152 0.26404722935168512 -3.9791883371312184E-006 + Bq 1.6888201733473354 0.28170102913463768 1.0336976250561924 -1.4845204812367662E-003 + Bq 1.6888201733473354 1.0336848182341087 0.28171383595672128 -1.0954120811332282E-003 + Bq 1.8440660466694669 0.54744496912889307 0.54745777595097667 -1.3440831101310339E-003 + Bq 0.26402828204858320 1.9648324978450993 0.26404722935168512 -8.3682875559220812E-004 + Bq 1.0336786777530904 1.6888263138283537 0.28171383595672128 -9.8410113952953466E-004 + Bq 0.28169488865361936 1.6888263138283537 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5.0619299795650738E-005 + Bq 0.77960953248541631 -0.85852255291423873 -1.5760430560267515 3.5455409330467483E-005 + Bq 0.77960953248541631 -1.2843645094307075 -1.1502010995102829 3.4440981090376118E-007 + Bq 1.1343388414260920 -0.35824981405620437 -1.7554470690571362 2.9537216711594789E-004 + Bq 1.1458221352981608 -0.85852255291423873 -1.5760430560267515 3.6431175608837466E-004 + Bq 1.6346115802841261 -0.36973310792827319 -1.5760430560267515 6.6717130295659637E-004 + Bq 1.3185556899585975 -0.54246666258870990 -1.6769528699847871 4.5308206450318485E-004 + Bq 1.1343388414260920 -1.4637685224610921 -0.64992836065224846 1.4902952366328827E-005 + Bq 1.1458221352981608 -1.2843645094307075 -1.1502010995102829 1.8216467444421501E-004 + Bq 1.6346115802841261 -1.2843645094307075 -0.66141165452431727 4.2756522843492942E-004 + Bq 1.3185556899585975 -1.3852743233887430 -0.83414520918475399 2.3260964609750939E-004 + Bq 2.2398575498309796 -0.35824981405620437 -0.64992836065224846 6.3717351698481639E-004 + Bq 2.0604535368005950 -0.85852255291423873 -0.66141165452431727 7.2308287183679492E-004 + Bq 2.0604535368005950 -0.36973310792827319 -1.1502010995102829 8.5325165083272145E-004 + Bq 2.1613633507586307 -0.54246666258870990 -0.83414520918475399 7.6823401103461985E-004 + Bq 1.3349634410022972 -1.0673741014433333 -1.3590526480393774 4.6508514200832200E-004 + Bq 1.8434631288132208 -1.0673741014433333 -0.85055296022845372 6.8896509006493103E-004 + Bq 1.8434631288132208 -0.55887441363240964 -1.3590526480393774 8.2865911111747279E-004 + Bq 1.7132711563080956 -0.93718212893820829 -1.2288606755342524 7.9778546476040753E-004 diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw index 46cb945..fab2ad6 100644 --- a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -37,9 +37,9 @@ Job information --------------- - hostname = crcfe02.crc.nd.edu + hostname = d32cepyc217.crc.nd.edu program = nwchem - date = Tue May 12 14:44:29 2026 + date = Tue May 12 15:35:07 2026 compiled = Sat_Jun_10_18:29:55_2023 source = /home/conda/feedstock_root/build_artifacts/nwchem_1686412801308/work @@ -51,7 +51,7 @@ prefix = SP-NoInitXYZ-Mol_Methane_0. data base = ./SP-NoInitXYZ-Mol_Methane_0.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -59,10 +59,10 @@ Memory information ------------------ - heap = 131071996 doubles = 1000.0 Mbytes - stack = 131072001 doubles = 1000.0 Mbytes + heap = 131071994 doubles = 1000.0 Mbytes + stack = 131071999 doubles = 1000.0 Mbytes global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) - total = 524287997 doubles = 4000.0 Mbytes + total = 524287993 doubles = 4000.0 Mbytes verify = yes hardfail = no @@ -252,7 +252,7 @@ Forming initial guess at 0.3s - Starting SCF solution at 0.3s + Starting SCF solution at 0.4s @@ -260,11 +260,11 @@ ------------------ Total SCF energy = -40.171501103747 - One-electron energy = -79.582898113290 + One-electron energy = -79.582898113291 Two-electron energy = 26.003061815049 Nuclear repulsion energy = 13.408335194495 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -286,7 +286,7 @@ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.5 +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.6 no constraints, skipping 0.0000000000000000 @@ -310,19 +310,19 @@ symmetry adapt = F - Forming initial guess at 0.6s + Forming initial guess at 0.7s - Starting SCF solution at 0.6s + Starting SCF solution at 0.7s Final RHF results ------------------ - Total SCF energy = -40.171507904507 - One-electron energy = -79.623442681273 - Two-electron energy = 26.022084938566 + Total SCF energy = -40.171507904519 + One-electron energy = -79.623442681289 + Two-electron energy = 26.022084938570 Nuclear repulsion energy = 13.429849838201 Time for solution = 0.1s @@ -358,7 +358,7 @@ The SCF is already converged - Total SCF energy = -40.171507904507 + Total SCF energy = -40.171507904519 NWChem Gradients Module ----------------------- @@ -379,7 +379,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 0.8 +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.0 ok ok no constraints, skipping 0.0000000000000000 @@ -403,20 +403,20 @@ symmetry adapt = F - Forming initial guess at 0.9s + Forming initial guess at 1.0s - Starting SCF solution at 0.9s + Starting SCF solution at 1.0s Final RHF results ------------------ - Total SCF energy = -40.171507972604 - One-electron energy = -79.619761507356 - Two-electron energy = 26.020355706127 - Nuclear repulsion energy = 13.427897828626 + Total SCF energy = -40.171507972606 + One-electron energy = -79.619761507336 + Two-electron energy = 26.020355706113 + Nuclear repulsion energy = 13.427897828618 Time for solution = 0.1s @@ -451,7 +451,7 @@ The SCF is already converged - Total SCF energy = -40.171507972604 + Total SCF energy = -40.171507972606 NWChem Gradients Module ----------------------- @@ -472,7 +472,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.1 +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.3 ok ok ok ok @@ -483,7 +483,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.1 +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.3 ok ok ok ok @@ -541,7 +541,7 @@ 10 Bend 4 1 5 109.47122 -0.00001 - Task times cpu: 0.5s wall: 1.0s + Task times cpu: 0.6s wall: 1.1s NWChem Input Module @@ -629,7 +629,7 @@ molecular volume = 30.984 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0966244496361413 + 1 1.0966244496337987 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -637,14 +637,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94888821801093159 + 9 0.94888821800698153 10 1.4023536759743744 - 11 1.0494620327744804 + 11 1.0494620327714317 12 1.4023536759743744 - 13 1.2508139783276178 - 14 0.37901818457020314 + 13 1.2508139783252157 + 14 0.37901818456783892 15 1.4023536759743744 - 16 1.3628737620988096 + 16 1.3628737620983398 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -655,23 +655,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 3.4595835210462812E-002 + 27 3.4595835208897793E-002 28 1.4023536759743744 29 1.4023536759743744 30 1.4023536759743744 - 31 0.17134793990358435 + 31 0.17134793990124997 32 1.4023536759743744 - 33 8.2807898208238067E-003 + 33 8.2807898203993424E-003 34 1.4023536759743744 35 1.4023536759743744 36 1.4023536759743744 - 37 1.1237737631262641 + 37 1.1237737631221678 38 1.4023536759743744 39 1.4023536759743744 40 1.4023536759743744 41 1.4023536759743744 - 42 7.1393818081138108E-002 - 43 1.3297124369331579 + 42 7.1393818079673460E-002 + 43 1.3297124369320716 44 1.4023536759743744 45 1.4023536759743744 46 1.4023536759743744 @@ -679,37 +679,37 @@ 48 1.4023536759743744 49 1.4023536759743744 50 1.4023536759743744 - 51 0.70271068577879525 + 51 0.70271068577446405 52 1.4023536759743744 53 1.4023536759743744 54 1.4023536759743744 - 55 0.53286039257632434 + 55 0.53286039257341655 56 1.4023536759743744 - 57 1.2816102020602264E-002 - 58 1.4019990331142751 - 59 6.1446727264836238E-004 + 57 1.2816102019976412E-002 + 58 1.4019990331142456 + 59 6.1446727255207666E-004 60 1.4023536759743744 61 1.4023536759743744 62 1.4023536759743744 63 1.4023536759743744 - 64 0.45521294510167670 + 64 0.45521294509681137 65 1.4023536759743744 66 1.4023536759743744 67 1.4023536759743744 - 68 0.12212545919595828 + 68 0.12212545919365372 69 1.4023536759743744 70 1.4023536759743744 - 71 1.2741176130955845 + 71 1.2741176130931073 72 1.4023536759743744 73 1.4023536759743744 74 1.4023536759743744 75 1.4023536759743744 76 1.4023536759743744 77 1.4023536759743744 - 78 0.33939738255572832 - 79 0.16690947095153064 + 78 0.33939738255203045 + 79 0.16690947094893063 80 1.4023536759743744 - 81 0.53426384734366583 + 81 0.53426384733961974 82 1.4023536759743744 83 1.4023536759743744 84 1.4023536759743744 @@ -718,39 +718,39 @@ 87 1.4023536759743744 88 1.4023536759743744 89 1.4023536759743744 - 90 1.4905370571035220E-002 - 91 0.50887083575409964 - 92 8.7469875560677382E-002 - 93 5.2598080742278043E-002 - 94 3.2841337640724493E-002 - 95 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1.6659216497951857E-003 + 114 0.12511786909477887 + 115 0.57078272171639555 + 116 0.53079626569535576 + 117 0.27929454784341745 + 118 3.9687673444590531E-002 + 119 0.12676302568146733 + 120 0.59161671760191381 121 0.59249438463404180 - 122 0.57934041633254751 + 122 0.57934041633308153 123 0.59249438463404180 124 0.59249438463404180 125 0.59249438463404180 @@ -763,40 +763,40 @@ 132 0.59249438463404180 133 0.59249438463404180 134 0.59249438463404180 - 135 0.45734226122445115 + 135 0.45734226122624533 136 0.59249438463404180 137 0.59249438463404180 - 138 0.20569064223477440 + 138 0.20569064223669900 139 0.59249438463404180 - 140 0.48261379492380485 + 140 0.48261379492543610 141 0.59249438463404180 - 142 0.40562652540803501 - 143 0.42971943093689852 - 144 0.58872629190231729 + 142 0.40562652540988547 + 143 0.42971943093861636 + 144 0.58872629190254400 145 0.59249438463404180 - 146 0.59141085524904757 + 146 0.59141085524914938 147 0.59249438463404180 148 0.59249438463404180 - 149 0.48257472382322641 + 149 0.48257472382489419 150 0.59249438463404180 - 151 7.4120696905281185E-003 - 152 0.55183468946603187 - 153 0.35729058636505001 + 151 7.4120696908442025E-003 + 152 0.55183468946702674 + 153 0.35729058636694283 154 0.59249438463404180 - 155 3.0075635572121566E-003 - 156 0.54003844025688064 - 157 9.0000869711856816E-004 - 158 0.41697686650068716 + 155 3.0075635573836999E-003 + 156 0.54003844025795267 + 157 9.0000869720673223E-004 + 158 0.41697686650284960 159 0.59249438463404180 - 160 0.50455526704889475 + 160 0.50455526705050868 161 0.59249438463404180 - 162 0.58755068527852761 + 162 0.58755068527880616 163 0.59249438463404180 164 0.59249438463404180 - 165 0.28838633084022758 + 165 0.28838633084231535 166 0.59249438463404180 - 167 0.48934331874445286 - 168 0.58868981737897053 + 167 0.48934331874608622 + 168 0.58868981737924186 169 0.59249438463404180 170 0.59249438463404180 171 0.59249438463404180 @@ -804,7 +804,7 @@ 173 0.59249438463404180 174 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0.39429269601640859 + 199 1.1684367248359287E-002 + 200 6.9401077223692625E-002 201 0.59249438463404180 - 202 0.37359183606287683 + 202 0.37359183606532642 203 0.59249438463404180 - 204 0.47319706767178038 + 204 0.47319706767382808 205 0.59249438463404180 206 0.59249438463404180 207 0.59249438463404180 208 0.59249438463404180 209 0.59249438463404180 210 0.59249438463404180 - 211 1.2727916470841002E-004 + 211 1.2727916473593626E-004 212 0.59249438463404180 - 213 0.14923338427202190 - 214 0.34830513903859950 + 213 0.14923338427411204 + 214 0.34830513904123661 215 0.59249438463404180 - 216 1.5552244259708295E-002 + 216 1.5552244260329237E-002 217 0.59249438463404180 - 218 0.59208631974311443 + 218 0.59208631974318682 219 0.59249438463404180 220 0.59249438463404180 221 0.59249438463404180 222 0.59249438463404180 - 223 0.23907237713487731 - 224 0.26278215890912393 - 225 0.58725975834183319 - 226 0.58876963082847267 - 227 0.36807807210449600 + 223 0.23907237713751189 + 224 0.26278215891192702 + 225 0.58725975834221766 + 226 0.58876963082879030 + 227 0.36807807210721899 228 0.59249438463404180 229 0.59249438463404180 230 0.59249438463404180 231 0.59249438463404180 - 232 0.38050325625704418 - 233 1.4302223442066273E-003 + 232 0.38050325625977610 + 233 1.4302223443523512E-003 234 0.59249438463404180 - 235 0.18579465742526002 + 235 0.18579465742772402 236 0.59249438463404180 - 237 3.0997265084749794E-002 + 237 3.0997265085782457E-002 238 0.59249438463404180 - 239 0.59249077002174810 + 239 0.59249077002175099 240 0.59249438463404180 - 241 0.54660966141955403 + 241 0.54660966142058021 242 0.59249438463404180 243 0.59249438463404180 - 244 2.3793384807811028E-003 - 245 2.9422492832358650E-003 - 246 0.17717307107313290 - 247 0.58700990426282373 - 248 2.0197100798614274E-002 + 244 2.3793384809359538E-003 + 245 2.9422492834080107E-003 + 246 0.17717307107495731 + 247 0.58700990426313071 + 248 2.0197100799216029E-002 249 0.59249438463404180 250 0.59249438463404180 - 251 0.58845148908600997 + 251 0.58845148908625589 252 0.59249438463404180 253 0.59249438463404180 - 254 0.15842958909107277 - 255 0.17344877792572405 - 256 0.57915465276053557 + 254 0.15842958909280228 + 255 0.17344877792753469 + 256 0.57915465276108924 257 0.59249438463404180 - 258 0.33029434077987041 + 258 0.33029434078207487 259 0.59249438463404180 260 0.59249438463404180 261 0.59249438463404180 262 0.59249438463404180 263 0.59249438463404180 - 264 0.22792440114871879 + 264 0.22792440115074128 265 0.59249438463404180 266 0.59249438463404180 - 267 0.41322689529041556 + 267 0.41322689529242917 268 0.59249438463404180 - 269 3.4612437630971604E-002 - 270 0.12367189164019664 - 271 0.11748265565142417 - 272 1.6300329755430849E-003 - 273 0.59245176727532567 + 269 3.4612437631856598E-002 + 270 0.12367189164193108 + 271 0.11748265565311260 + 272 1.6300329756739698E-003 + 273 0.59245176727533888 274 0.59249438463404180 275 0.59249438463404180 276 0.59249438463404180 - 277 0.13833408670464986 - 278 0.54785914444907780 + 277 0.13833408670639596 + 278 0.54785914445016815 279 0.59249438463404180 - 280 0.57503844305376117 + 280 0.57503844305439444 281 0.59249438463404180 282 0.59249438463404180 283 0.59249438463404180 @@ -951,31 +951,31 @@ symmetry adapt = F - Forming initial guess at 1.2s + Forming initial guess at 1.4s - Starting SCF solution at 1.2s + Starting SCF solution at 1.4s COSMO solvation phase COSMO solvation results ----------------------- - gas phase energy = ******************** + gas phase energy = 0.0000000000 sol phase energy = -40.1719337058 - (electrostatic) solvation energy = ******************** (******** kcal/mol) + (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171933705825 - One-electron energy = -79.646289473430 - Two-electron energy = 26.030869238307 - Nuclear repulsion energy = 13.427897828626 + Total SCF energy = -40.171933705827 + One-electron energy = -79.646289473415 + Two-electron energy = 26.030869238299 + Nuclear repulsion energy = 13.427897828618 COSMO energy = 0.015588700672 - Time for solution = 0.2s + Time for solution = 0.3s NWChem Gradients Module @@ -997,7 +997,7 @@ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.6 +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.8 ok ok ok ok no constraints, skipping 0.0000000000000000 @@ -1041,7 +1041,7 @@ molecular volume = 30.985 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0946962217048655 + 1 1.0946962217072715 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -1049,14 +1049,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94624109189058148 + 9 0.94624109190969041 10 1.4023536759743744 - 11 1.0469236026905384 + 11 1.0469236027115292 12 1.4023536759743744 - 13 1.2493112625794973 - 14 0.37605629098174759 + 13 1.2493112625974634 + 14 0.37605629100602733 15 1.4023536759743744 - 16 1.3621836105115028 + 16 1.3621836105155245 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -1067,23 +1067,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 3.3785132061365172E-002 + 27 3.3785132070406967E-002 28 1.4023536759743744 29 1.4023536759743744 30 1.4023536759743744 - 31 0.16909085386329903 + 31 0.16909085388101600 32 1.4023536759743744 - 33 7.8948202736102927E-003 + 33 7.8948202764004462E-003 34 1.4023536759743744 35 1.4023536759743744 36 1.4023536759743744 - 37 1.1219269645774725 + 37 1.1219269645963599 38 1.4023536759743744 39 1.4023536759743744 40 1.4023536759743744 41 1.4023536759743744 - 42 7.0227423764617672E-002 - 43 1.3288682638603768 + 42 7.0227423766005451E-002 + 43 1.3288682638587077 44 1.4023536759743744 45 1.4023536759743744 46 1.4023536759743744 @@ -1091,37 +1091,37 @@ 48 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0.54167285325230385 - 111 8.9037428718328829E-002 - 112 0.56554958640687658 - 113 1.7712413254384535E-003 - 114 0.12643998268187551 - 115 0.57132565337875940 - 116 0.53177543115028147 - 117 0.28093754347711591 - 118 4.0404360470595979E-002 - 119 0.12813011084276776 - 120 0.59169261204968437 + 110 0.54167285324549574 + 111 8.9037428709302979E-002 + 112 0.56554958640190833 + 113 1.7712413246489041E-003 + 114 0.12643998267202958 + 115 0.57132565337500252 + 116 0.53177543114329273 + 117 0.28093754346564215 + 118 4.0404360465375440E-002 + 119 0.12813011083219578 + 120 0.59169261204913326 121 0.59249438463404180 - 122 0.57976699770301987 + 122 0.57976699769980000 123 0.59249438463404180 124 0.59249438463404180 125 0.59249438463404180 @@ -1175,41 +1175,41 @@ 132 0.59249438463404180 133 0.59249438463404180 134 0.59249438463404180 - 135 0.45883400525998708 + 135 0.45883400524835105 136 0.59249438463404180 137 0.59249438463404180 - 138 0.20736886602067262 + 138 0.20736886600756321 139 0.59249438463404180 - 140 0.48399086434018490 + 140 0.48399086432941774 141 0.59249438463404180 - 142 0.40724509295937611 - 143 0.43123847091320860 - 144 0.58891902878360047 + 142 0.40724509294282057 + 143 0.43123847089908612 + 144 0.58891902878174418 145 0.59249438463404180 - 146 0.59149549241695631 + 146 0.59149549241621113 147 0.59249438463404180 148 0.59249438463404180 - 149 0.48378877731329295 + 149 0.48378877730305875 150 0.59249438463404180 - 151 7.6570086391061542E-003 - 152 0.55258016940122434 - 153 0.35891727596816020 + 151 7.6570086371856331E-003 + 152 0.55258016939501187 + 153 0.35891727595426354 154 0.59249438463404180 - 155 3.1483982739906810E-003 - 156 0.54091268165571826 - 157 9.6334403216531293E-004 - 158 0.41851881348995007 - 159 6.3005257921436362E-005 + 155 3.1483982728840302E-003 + 156 0.54091268164841144 + 157 9.6334403163787351E-004 + 158 0.41851881347252623 + 159 6.3005257778534748E-005 160 0.59249438463404180 - 161 0.50573617126604620 + 161 0.50573617125269521 162 0.59249438463404180 - 163 0.58778200894535559 + 163 0.58778200894295274 164 0.59249438463404180 165 0.59249438463404180 - 166 0.29013142560696403 + 166 0.29013142558774252 167 0.59249438463404180 - 168 0.49063878137668560 - 169 0.58887810044034017 + 168 0.49063878136219485 + 169 0.58887810043831590 170 0.59249438463404180 171 0.59249438463404180 172 0.59249438463404180 @@ -1217,7 +1217,7 @@ 174 0.59249438463404180 175 0.59249438463404180 176 0.59249438463404180 - 177 0.59222338213209014 + 177 0.59222338213179138 178 0.59249438463404180 179 0.59249438463404180 180 0.59249438463404180 @@ -1225,103 +1225,103 @@ 182 0.59249438463404180 183 0.59249438463404180 184 0.59249438463404180 - 185 9.7101898854304813E-002 - 186 0.38147366992069431 - 187 1.0206831669116556E-003 - 188 0.14588708212796350 - 189 0.40340516698728984 - 190 5.3263181736850958E-003 - 191 5.3300339475049155E-002 + 185 9.7101898841725057E-002 + 186 0.38147366990451037 + 187 1.0206831661385850E-003 + 188 0.14588708211674520 + 189 0.40340516697314066 + 190 5.3263181719433606E-003 + 191 5.3300339467126798E-002 192 0.59249438463404180 193 0.59249438463404180 194 0.59249438463404180 195 0.59249438463404180 - 196 1.9858127596784583E-002 + 196 1.9858127592769441E-002 197 0.59249438463404180 - 198 7.7458533230032600E-002 - 199 0.39584748305769818 - 200 1.2032011370297836E-002 - 201 7.0370647246730630E-002 + 198 7.7458533221164638E-002 + 199 0.39584748304395923 + 200 1.2032011367068038E-002 + 201 7.0370647238016240E-002 202 0.59249438463404180 - 203 0.37521824757313327 + 203 0.37521824755822258 204 0.59249438463404180 - 205 0.47451827687042053 + 205 0.47451827685861564 206 0.59249438463404180 207 0.59249438463404180 208 0.59249438463404180 209 0.59249438463404180 210 0.59249438463404180 211 0.59249438463404180 - 212 1.4695552856710587E-004 + 212 1.4695552837305632E-004 213 0.59249438463404180 - 214 0.15063346625731169 - 215 0.34992526895671772 + 214 0.15063346624389998 + 215 0.34992526894024073 216 0.59249438463404180 - 217 1.5962152859891367E-002 + 217 1.5962152855782116E-002 218 0.59249438463404180 - 219 0.59213043686886824 + 219 0.59213043686845057 220 0.59249438463404180 221 0.59249438463404180 222 0.59249438463404180 223 0.59249438463404180 - 224 0.24064824109472624 - 225 0.26434582566437587 - 226 0.58748382882943173 - 227 0.58894830394008246 - 228 0.36963770838319665 + 224 0.24064824107854058 + 225 0.26434582564888792 + 226 0.58748382882719508 + 227 0.58894830393833486 + 228 0.36963770836736520 229 0.59249438463404180 230 0.59249438463404180 231 0.59249438463404180 232 0.59249438463404180 - 233 0.38202886717510165 - 234 1.5191094533626606E-003 + 233 0.38202886716034601 + 234 1.5191094525696363E-003 235 0.59249438463404180 - 236 0.18725005758542818 + 236 0.18725005757243024 237 0.59249438463404180 - 238 3.1583048893955371E-002 + 238 3.1583048888550104E-002 239 0.59249438463404180 - 240 0.59249240279377335 + 240 0.59249240279376070 241 0.59249438463404180 - 242 0.54741747226112125 + 242 0.54741747225669868 243 0.59249438463404180 244 0.59249438463404180 - 245 2.5048839845283753E-003 - 246 3.0810211871868717E-003 - 247 0.17862677459822771 - 248 0.58724483982417541 - 249 2.0666684227607930E-002 + 245 2.5048839836288410E-003 + 246 3.0810211864754950E-003 + 247 0.17862677458883691 + 248 0.58724483982283504 + 249 2.0666684225086409E-002 250 0.59249438463404180 251 0.59249438463404180 - 252 0.58864191245573905 + 252 0.58864191245473696 253 0.59249438463404180 254 0.59249438463404180 - 255 0.15979233390385250 - 256 0.17486721660472510 - 257 0.57958269876824475 + 255 0.15979233389742692 + 256 0.17486721659793000 + 257 0.57958269876451129 258 0.59249438463404180 - 259 0.33202534480506507 + 259 0.33202534478948575 260 0.59249438463404180 261 0.59249438463404180 262 0.59249438463404180 263 0.59249438463404180 264 0.59249438463404180 - 265 0.22953212313574300 + 265 0.22953212312346205 266 0.59249438463404180 267 0.59249438463404180 - 268 0.41481239445774332 + 268 0.41481239444401741 269 0.59249438463404180 - 270 3.5306120999431256E-002 - 271 0.12502180075919672 - 272 0.11879184442354655 - 273 1.7328477008830574E-003 - 274 0.59246178661579396 + 270 3.5306120992895776E-002 + 271 0.12502180074692573 + 272 0.11879184441240102 + 273 1.7328477000867701E-003 + 274 0.59246178661571680 275 0.59249438463404180 276 0.59249438463404180 277 0.59249438463404180 - 278 0.13968562375105639 - 279 0.54869770718372202 + 278 0.13968562374239832 + 279 0.54869770717764432 280 0.59249438463404180 - 281 0.57552426026680958 + 281 0.57552426026359083 282 0.59249438463404180 283 0.59249438463404180 284 0.59249438463404180 @@ -1364,31 +1364,31 @@ symmetry adapt = F - Forming initial guess at 1.6s + Forming initial guess at 1.9s - Starting SCF solution at 1.6s + Starting SCF solution at 1.9s COSMO solvation phase COSMO solvation results ----------------------- - gas phase energy = ******************** + gas phase energy = 0.0000000000 sol phase energy = -40.1719343060 - (electrostatic) solvation energy = ******************** (******** kcal/mol) + (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171934306041 - One-electron energy = -79.635513627968 - Two-electron energy = 26.025810987366 - Nuclear repulsion energy = 13.422133684997 + Total SCF energy = -40.171934306030 + One-electron energy = -79.635513628049 + Two-electron energy = 26.025810987410 + Nuclear repulsion energy = 13.422133685045 COSMO energy = 0.015634649564 - Time for solution = 0.1s + Time for solution = 0.2s Line search: @@ -1439,7 +1439,7 @@ molecular volume = 30.985 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0946962217048655 + 1 1.0946962217072715 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -1447,14 +1447,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94624109189058148 + 9 0.94624109190969041 10 1.4023536759743744 - 11 1.0469236026905384 + 11 1.0469236027115292 12 1.4023536759743744 - 13 1.2493112625794973 - 14 0.37605629098174759 + 13 1.2493112625974634 + 14 0.37605629100602733 15 1.4023536759743744 - 16 1.3621836105115028 + 16 1.3621836105155245 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -1465,23 +1465,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 3.3785132061365172E-002 + 27 3.3785132070406967E-002 28 1.4023536759743744 29 1.4023536759743744 30 1.4023536759743744 - 31 0.16909085386329903 + 31 0.16909085388101600 32 1.4023536759743744 - 33 7.8948202736102927E-003 + 33 7.8948202764004462E-003 34 1.4023536759743744 35 1.4023536759743744 36 1.4023536759743744 - 37 1.1219269645774725 + 37 1.1219269645963599 38 1.4023536759743744 39 1.4023536759743744 40 1.4023536759743744 41 1.4023536759743744 - 42 7.0227423764617672E-002 - 43 1.3288682638603768 + 42 7.0227423766005451E-002 + 43 1.3288682638587077 44 1.4023536759743744 45 1.4023536759743744 46 1.4023536759743744 @@ -1489,37 +1489,37 @@ 48 1.4023536759743744 49 1.4023536759743744 50 1.4023536759743744 - 51 0.69931944626387732 + 51 0.69931944630789178 52 1.4023536759743744 53 1.4023536759743744 54 1.4023536759743744 - 55 0.52945772955457437 + 55 0.52945772959242143 56 1.4023536759743744 - 57 1.2277147732059296E-002 - 58 1.4019601172762677 - 59 5.4108476702753681E-004 + 57 1.2277147739009510E-002 + 58 1.4019601172767968 + 59 5.4108476780473965E-004 60 1.4023536759743744 61 1.4023536759743744 62 1.4023536759743744 63 1.4023536759743744 - 64 0.45219859947936475 + 64 0.45219859952221342 65 1.4023536759743744 66 1.4023536759743744 67 1.4023536759743744 - 68 0.12063868509011413 + 68 0.12063868509813963 69 1.4023536759743744 70 1.4023536759743744 - 71 1.2729383265334255 + 71 1.2729383265457481 72 1.4023536759743744 73 1.4023536759743744 74 1.4023536759743744 75 1.4023536759743744 76 1.4023536759743744 77 1.4023536759743744 - 78 0.33692566737276258 - 79 0.16455456531711404 + 78 0.33692566738825380 + 79 0.16455456533755417 80 1.4023536759743744 - 81 0.53084262391976222 + 81 0.53084262394939652 82 1.4023536759743744 83 1.4023536759743744 84 1.4023536759743744 @@ -1528,39 +1528,39 @@ 87 1.4023536759743744 88 1.4023536759743744 89 1.4023536759743744 - 90 1.4384658021100952E-002 - 91 0.50998312172514526 - 92 8.8525073954262470E-002 - 93 5.3404162200356445E-002 - 94 3.3467244452215633E-002 - 95 0.17406725170217072 - 96 1.5461853296731465E-004 + 90 1.4384658023528746E-002 + 91 0.50998312171754911 + 92 8.8525073947203187E-002 + 93 5.3404162194935809E-002 + 94 3.3467244447970758E-002 + 95 0.17406725169167034 + 96 1.5461853282436132E-004 97 0.59249438463404180 - 98 0.58802852466874278 + 98 0.58802852466730615 99 0.59249438463404180 100 0.59249438463404180 101 0.59249438463404180 102 0.59249438463404180 103 0.59249438463404180 104 0.59249438463404180 - 105 0.58146622766553646 + 105 0.58146622766301015 106 0.59249438463404180 107 0.59249438463404180 108 0.59249438463404180 109 0.59249438463404180 - 110 0.54167285325230385 - 111 8.9037428718328829E-002 - 112 0.56554958640687658 - 113 1.7712413254384535E-003 - 114 0.12643998268187551 - 115 0.57132565337875940 - 116 0.53177543115028147 - 117 0.28093754347711591 - 118 4.0404360470595979E-002 - 119 0.12813011084276776 - 120 0.59169261204968437 + 110 0.54167285324549574 + 111 8.9037428709302979E-002 + 112 0.56554958640190833 + 113 1.7712413246489041E-003 + 114 0.12643998267202958 + 115 0.57132565337500252 + 116 0.53177543114329273 + 117 0.28093754346564215 + 118 4.0404360465375440E-002 + 119 0.12813011083219578 + 120 0.59169261204913326 121 0.59249438463404180 - 122 0.57976699770301987 + 122 0.57976699769980000 123 0.59249438463404180 124 0.59249438463404180 125 0.59249438463404180 @@ -1573,41 +1573,41 @@ 132 0.59249438463404180 133 0.59249438463404180 134 0.59249438463404180 - 135 0.45883400525998708 + 135 0.45883400524835105 136 0.59249438463404180 137 0.59249438463404180 - 138 0.20736886602067262 + 138 0.20736886600756321 139 0.59249438463404180 - 140 0.48399086434018490 + 140 0.48399086432941774 141 0.59249438463404180 - 142 0.40724509295937611 - 143 0.43123847091320860 - 144 0.58891902878360047 + 142 0.40724509294282057 + 143 0.43123847089908612 + 144 0.58891902878174418 145 0.59249438463404180 - 146 0.59149549241695631 + 146 0.59149549241621113 147 0.59249438463404180 148 0.59249438463404180 - 149 0.48378877731329295 + 149 0.48378877730305875 150 0.59249438463404180 - 151 7.6570086391061542E-003 - 152 0.55258016940122434 - 153 0.35891727596816020 + 151 7.6570086371856331E-003 + 152 0.55258016939501187 + 153 0.35891727595426354 154 0.59249438463404180 - 155 3.1483982739906810E-003 - 156 0.54091268165571826 - 157 9.6334403216531293E-004 - 158 0.41851881348995007 - 159 6.3005257921436362E-005 + 155 3.1483982728840302E-003 + 156 0.54091268164841144 + 157 9.6334403163787351E-004 + 158 0.41851881347252623 + 159 6.3005257778534748E-005 160 0.59249438463404180 - 161 0.50573617126604620 + 161 0.50573617125269521 162 0.59249438463404180 - 163 0.58778200894535559 + 163 0.58778200894295274 164 0.59249438463404180 165 0.59249438463404180 - 166 0.29013142560696403 + 166 0.29013142558774252 167 0.59249438463404180 - 168 0.49063878137668560 - 169 0.58887810044034017 + 168 0.49063878136219485 + 169 0.58887810043831590 170 0.59249438463404180 171 0.59249438463404180 172 0.59249438463404180 @@ -1615,7 +1615,7 @@ 174 0.59249438463404180 175 0.59249438463404180 176 0.59249438463404180 - 177 0.59222338213209014 + 177 0.59222338213179138 178 0.59249438463404180 179 0.59249438463404180 180 0.59249438463404180 @@ -1623,103 +1623,103 @@ 182 0.59249438463404180 183 0.59249438463404180 184 0.59249438463404180 - 185 9.7101898854304813E-002 - 186 0.38147366992069431 - 187 1.0206831669116556E-003 - 188 0.14588708212796350 - 189 0.40340516698728984 - 190 5.3263181736850958E-003 - 191 5.3300339475049155E-002 + 185 9.7101898841725057E-002 + 186 0.38147366990451037 + 187 1.0206831661385850E-003 + 188 0.14588708211674520 + 189 0.40340516697314066 + 190 5.3263181719433606E-003 + 191 5.3300339467126798E-002 192 0.59249438463404180 193 0.59249438463404180 194 0.59249438463404180 195 0.59249438463404180 - 196 1.9858127596784583E-002 + 196 1.9858127592769441E-002 197 0.59249438463404180 - 198 7.7458533230032600E-002 - 199 0.39584748305769818 - 200 1.2032011370297836E-002 - 201 7.0370647246730630E-002 + 198 7.7458533221164638E-002 + 199 0.39584748304395923 + 200 1.2032011367068038E-002 + 201 7.0370647238016240E-002 202 0.59249438463404180 - 203 0.37521824757313327 + 203 0.37521824755822258 204 0.59249438463404180 - 205 0.47451827687042053 + 205 0.47451827685861564 206 0.59249438463404180 207 0.59249438463404180 208 0.59249438463404180 209 0.59249438463404180 210 0.59249438463404180 211 0.59249438463404180 - 212 1.4695552856710587E-004 + 212 1.4695552837305632E-004 213 0.59249438463404180 - 214 0.15063346625731169 - 215 0.34992526895671772 + 214 0.15063346624389998 + 215 0.34992526894024073 216 0.59249438463404180 - 217 1.5962152859891367E-002 + 217 1.5962152855782116E-002 218 0.59249438463404180 - 219 0.59213043686886824 + 219 0.59213043686845057 220 0.59249438463404180 221 0.59249438463404180 222 0.59249438463404180 223 0.59249438463404180 - 224 0.24064824109472624 - 225 0.26434582566437587 - 226 0.58748382882943173 - 227 0.58894830394008246 - 228 0.36963770838319665 + 224 0.24064824107854058 + 225 0.26434582564888792 + 226 0.58748382882719508 + 227 0.58894830393833486 + 228 0.36963770836736520 229 0.59249438463404180 230 0.59249438463404180 231 0.59249438463404180 232 0.59249438463404180 - 233 0.38202886717510165 - 234 1.5191094533626606E-003 + 233 0.38202886716034601 + 234 1.5191094525696363E-003 235 0.59249438463404180 - 236 0.18725005758542818 + 236 0.18725005757243024 237 0.59249438463404180 - 238 3.1583048893955371E-002 + 238 3.1583048888550104E-002 239 0.59249438463404180 - 240 0.59249240279377335 + 240 0.59249240279376070 241 0.59249438463404180 - 242 0.54741747226112125 + 242 0.54741747225669868 243 0.59249438463404180 244 0.59249438463404180 - 245 2.5048839845283753E-003 - 246 3.0810211871868717E-003 - 247 0.17862677459822771 - 248 0.58724483982417541 - 249 2.0666684227607930E-002 + 245 2.5048839836288410E-003 + 246 3.0810211864754950E-003 + 247 0.17862677458883691 + 248 0.58724483982283504 + 249 2.0666684225086409E-002 250 0.59249438463404180 251 0.59249438463404180 - 252 0.58864191245573905 + 252 0.58864191245473696 253 0.59249438463404180 254 0.59249438463404180 - 255 0.15979233390385250 - 256 0.17486721660472510 - 257 0.57958269876824475 + 255 0.15979233389742692 + 256 0.17486721659793000 + 257 0.57958269876451129 258 0.59249438463404180 - 259 0.33202534480506507 + 259 0.33202534478948575 260 0.59249438463404180 261 0.59249438463404180 262 0.59249438463404180 263 0.59249438463404180 264 0.59249438463404180 - 265 0.22953212313574300 + 265 0.22953212312346205 266 0.59249438463404180 267 0.59249438463404180 - 268 0.41481239445774332 + 268 0.41481239444401741 269 0.59249438463404180 - 270 3.5306120999431256E-002 - 271 0.12502180075919672 - 272 0.11879184442354655 - 273 1.7328477008830574E-003 - 274 0.59246178661579396 + 270 3.5306120992895776E-002 + 271 0.12502180074692573 + 272 0.11879184441240102 + 273 1.7328477000867701E-003 + 274 0.59246178661571680 275 0.59249438463404180 276 0.59249438463404180 277 0.59249438463404180 - 278 0.13968562375105639 - 279 0.54869770718372202 + 278 0.13968562374239832 + 279 0.54869770717764432 280 0.59249438463404180 - 281 0.57552426026680958 + 281 0.57552426026359083 282 0.59249438463404180 283 0.59249438463404180 284 0.59249438463404180 @@ -1764,7 +1764,7 @@ The SCF is already converged - Total SCF energy = -40.171934306041 + Total SCF energy = -40.171934306030 NWChem Gradients Module ----------------------- @@ -1785,7 +1785,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.9 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 ok ok ok ok @@ -1796,7 +1796,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.9 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 ok ok ok ok @@ -1854,7 +1854,7 @@ 10 Bend 4 1 5 109.47288 0.00166 - Task times cpu: 0.5s wall: 0.8s + Task times cpu: 0.7s wall: 1.0s NWChem Input Module @@ -1876,7 +1876,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 31 current total bytes 0 0 - maximum total bytes 80136 26464936 + maximum total bytes 80152 26464920 maximum total K-bytes 81 26465 maximum total M-bytes 1 27 @@ -1934,4 +1934,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.0s wall: 2.4s + Total times cpu: 1.2s wall: 2.9s diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw index 8e2aada..bb4902a 100644 --- a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -3,7 +3,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.9 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.3 ok ok ok ok diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv index f6c55cd..fce1173 100644 --- a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv @@ -242,18 +242,18 @@ -8.999999999999785949e-03,0.000000000000000000e+00 -7.999999999999785061e-03,0.000000000000000000e+00 -6.999999999999784173e-03,0.000000000000000000e+00 --5.999999999999783284e-03,2.265584762599221758e-01 --4.999999999999782396e-03,2.744304388446358711e+00 --3.999999999999781508e-03,5.295877039911600193e+00 --2.999999999999780620e-03,6.772180687965058787e+00 --1.999999999999779732e-03,7.085471376306903046e+00 --9.999999999997788436e-04,3.576432274439151904e+00 -2.220446049250313081e-16,1.959407524824154034e+00 -1.000000000000222933e-03,1.959671831981840917e+00 -2.000000000000223821e-03,9.253045836079037301e+00 -3.000000000000224709e-03,1.219337913883173385e+01 -4.000000000000225597e-03,4.316969530841785918e+00 -5.000000000000226485e-03,2.903801274258617244e-03 +-5.999999999999783284e-03,2.265584763549744196e-01 +-4.999999999999782396e-03,2.744304388455899080e+00 +-3.999999999999781508e-03,5.295877039945081854e+00 +-2.999999999999780620e-03,6.772180688011119720e+00 +-1.999999999999779732e-03,7.085471376105219043e+00 +-9.999999999997788436e-04,3.576432274277649537e+00 +2.220446049250313081e-16,1.959407524830990788e+00 +1.000000000000222933e-03,1.959671832082649390e+00 +2.000000000000223821e-03,9.253045835882700132e+00 +3.000000000000224709e-03,1.219337913894470482e+01 +4.000000000000225597e-03,4.316969530902359686e+00 +5.000000000000226485e-03,2.903801281439048407e-03 6.000000000000227374e-03,0.000000000000000000e+00 7.000000000000228262e-03,0.000000000000000000e+00 8.000000000000229150e-03,0.000000000000000000e+00 diff --git a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv index 358f63d..9b5c6e9 100644 --- a/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv @@ -1,289 +1,289 @@ -1.964826357364093390e+00,2.640344225293193015e-01,2.640472293520834124e-01,3.979188331802999171e-06,3.065462075420259391e-01,1.298071296888405475e-05,1.094696221704865469e+00 -1.688820173347347797e+00,2.817010291343554629e-01,1.033697625056590574e+00,1.484520481233981724e-03,3.926990816987241395e-01,3.780300363352759232e-03,1.402353675974374436e+00 -1.688820173347347797e+00,1.033684818233826519e+00,2.817138359571195738e-01,1.095412081123773316e-03,3.926990816987241395e-01,2.789443958934860728e-03,1.402353675974374436e+00 -1.844066046669479375e+00,5.474449691286109587e-01,5.474577759513749031e-01,1.344083110127069613e-03,3.926990816987241395e-01,3.422679534448823391e-03,1.402353675974374436e+00 -2.640282820485955195e-01,1.964832497844817061e+00,2.640472293520834124e-01,8.368287555953145794e-04,3.926990816987241395e-01,2.130966927590942188e-03,1.402353675974374436e+00 -1.033678677753102848e+00,1.688826313828071468e+00,2.817138359571195738e-01,9.841011395167306632e-04,3.926990816987241395e-01,2.505992973703274115e-03,1.402353675974374436e+00 -2.816948886536316810e-01,1.688826313828071468e+00,1.033697625056590574e+00,1.347157361348317456e-03,3.926990816987241395e-01,3.430508050899509515e-03,1.402353675974374436e+00 -5.474388286478871768e-01,1.844072187150203046e+00,5.474577759513749031e-01,1.138111635063880417e-03,3.926990816987241395e-01,2.898177480173053707e-03,1.402353675974374436e+00 -1.354988764198832074e+00,5.726876639678916137e-01,1.355007711502320022e+00,3.494674048115501731e-05,2.649745311879651011e-01,1.318871678892218860e-04,9.462410918905814761e-01 -1.354988764198832074e+00,1.354994904679555745e+00,5.727004707906555581e-01,1.115955100020565470e-03,3.926990816987241395e-01,2.841756326990135459e-03,1.402353675974374436e+00 -5.726815234871678317e-01,1.354994904679555745e+00,1.355007711502320022e+00,4.971205618518794583e-05,2.931685097909687010e-01,1.695681989195667858e-04,1.046923602690538413e+00 -1.154693414536465346e+00,1.154699555017189017e+00,1.154712361839953294e+00,9.704975457087669814e-04,3.926990816987241395e-01,2.471351706529646523e-03,1.402353675974374436e+00 --1.033692925438675081e+00,2.817010291343554629e-01,1.688839120650835746e+00,2.541269703712531036e-04,3.498428349253366876e-01,7.264032445469085792e-04,1.249311262579497317e+00 --2.640425297341678079e-01,1.964832497844817061e+00,2.640472293520834124e-01,-8.979850063227673310e-05,1.053065019656703183e-01,-8.527346266002723855e-04,3.760562909817475874e-01 --2.817091363392039693e-01,1.688826313828071468e+00,1.033697625056590574e+00,1.568911217256759765e-03,3.926990816987241395e-01,3.995199607979773790e-03,1.402353675974374436e+00 --5.474530763334592987e-01,1.844072187150203046e+00,5.474577759513749031e-01,6.716582205858280313e-04,3.814503160775359891e-01,1.760801321368685342e-03,1.362183610511502829e+00 --1.964840605049665623e+00,2.640344225293193015e-01,2.640472293520834124e-01,9.183518253513388990e-04,3.926990816987241395e-01,2.338563720034088876e-03,1.402353675974374436e+00 --1.688834421032920030e+00,1.033684818233826519e+00,2.817138359571195738e-01,7.351061017871668218e-04,3.926990816987241395e-01,1.871932316743064916e-03,1.402353675974374436e+00 --1.688834421032920030e+00,2.817010291343554629e-01,1.033697625056590574e+00,9.797880556957009723e-04,3.926990816987241395e-01,2.495009795941889076e-03,1.402353675974374436e+00 --1.844080294355051608e+00,5.474449691286109587e-01,5.474577759513749031e-01,9.442857907833675018e-04,3.926990816987241395e-01,2.404604020713795986e-03,1.402353675974374436e+00 --5.726957711727399536e-01,1.354994904679555745e+00,1.355007711502320022e+00,1.110792044417363653e-03,3.926990816987241395e-01,2.828608713858809555e-03,1.402353675974374436e+00 --1.355003011884404307e+00,1.354994904679555745e+00,5.727004707906555581e-01,8.646565420893482330e-04,3.926990816987241395e-01,2.201829804004243590e-03,1.402353675974374436e+00 --1.355003011884404307e+00,5.726876639678916137e-01,1.355007711502320022e+00,1.142537527706261394e-03,3.926990816987241395e-01,2.909447923239117436e-03,1.402353675974374436e+00 --1.154707662222037579e+00,1.154699555017189017e+00,1.154712361839953294e+00,1.547101181132536649e-03,3.926990816987241395e-01,3.939660807048847233e-03,1.402353675974374436e+00 --1.033692925438675081e+00,-2.817029958584801874e-01,1.688839120650835746e+00,8.125110921182487119e-04,3.926990816987241395e-01,2.069042506041817928e-03,1.402353675974374436e+00 --2.817091363392039693e-01,-1.033686784957951188e+00,1.688839120650835746e+00,9.031080276511031010e-04,3.926990816987241395e-01,2.299745707946322399e-03,1.402353675974374436e+00 --5.474530763334592987e-01,-5.474469358527355167e-01,1.844084993972967323e+00,-1.632041738220243855e-05,9.460801909582376018e-03,-1.725056452738144702e-03,3.378513206136517233e-02 --1.964840605049665623e+00,-2.640363892534440260e-01,2.640472293520834124e-01,7.621013292049020000e-04,3.926990816987241395e-01,1.940675098877823676e-03,1.402353675974374436e+00 --1.688834421032920030e+00,-2.817029958584801874e-01,1.033697625056590574e+00,1.115537814950890837e-03,3.926990816987241395e-01,2.840693719285860945e-03,1.402353675974374436e+00 --1.844080294355051608e+00,-5.474469358527355167e-01,5.474577759513749031e-01,5.483245641442422704e-04,3.926990816987241395e-01,1.396297036836243160e-03,1.402353675974374436e+00 --2.640425297341678079e-01,-1.964834464568941952e+00,2.640472293520834124e-01,-5.938706098248811488e-05,4.735026846179427040e-02,-1.254207482063296637e-03,1.690908538632990288e-01 --2.817091363392039693e-01,-1.688828280552196359e+00,1.033697625056590574e+00,1.157059955104943480e-03,3.926990816987241395e-01,2.946428980938212237e-03,1.402353675974374436e+00 --5.474530763334592987e-01,-1.844074153874327937e+00,5.474577759513749031e-01,-4.379882258363193329e-06,2.210775159461188938e-03,-1.981152284807949273e-03,7.894820273610292719e-03 --1.355003011884404307e+00,-5.726896306920161717e-01,1.355007711502320022e+00,1.478840739445876637e-03,3.926990816987241395e-01,3.765837019655758969e-03,1.402353675974374436e+00 --5.726957711727399536e-01,-1.354996871403680636e+00,1.355007711502320022e+00,1.573700128069244154e-03,3.926990816987241395e-01,4.007394469225103277e-03,1.402353675974374436e+00 --1.154707662222037579e+00,-1.154701521741313908e+00,1.154712361839953294e+00,1.214184746773462175e-03,3.926990816987241395e-01,3.091896068412443473e-03,1.402353675974374436e+00 -2.816948886536316810e-01,-1.033686784957951188e+00,1.688839120650835746e+00,1.639387002484892950e-04,3.141715932797692346e-01,5.218126137282633843e-04,1.121926964577472541e+00 -2.640282820485955195e-01,-1.964834464568941952e+00,2.640472293520834124e-01,8.482122314441504010e-04,3.926990816987241395e-01,2.159954710805492978e-03,1.402353675974374436e+00 -2.816948886536316810e-01,-1.688828280552196359e+00,1.033697625056590574e+00,1.129870498275654294e-03,3.926990816987241395e-01,2.877191597668371254e-03,1.402353675974374436e+00 -1.033678677753102848e+00,-1.688828280552196359e+00,2.817138359571195738e-01,1.032057315430051072e-03,3.926990816987241395e-01,2.628112372877505071e-03,1.402353675974374436e+00 -5.474388286478871768e-01,-1.844074153874327937e+00,5.474577759513749031e-01,9.195001301504080989e-04,3.926990816987241395e-01,2.341487854193257095e-03,1.402353675974374436e+00 -1.964826357364093390e+00,-2.640363892534440260e-01,2.640472293520834124e-01,-2.679805750187533488e-05,1.966568440965562811e-02,-1.362681152796176888e-03,7.022742376461767189e-02 -1.688820173347347797e+00,-1.033686784957951188e+00,2.817138359571195738e-01,2.979235935728213880e-04,3.721210675002955548e-01,8.006093166777899801e-04,1.328868263860376819e+00 -1.688820173347347797e+00,-2.817029958584801874e-01,1.033697625056590574e+00,1.527143547696676327e-03,3.926990816987241395e-01,3.888839110829114820e-03,1.402353675974374436e+00 -1.844066046669479375e+00,-5.474469358527355167e-01,5.474577759513749031e-01,1.032130716920586725e-03,3.926990816987241395e-01,2.628299288238289746e-03,1.402353675974374436e+00 -5.726815234871678317e-01,-1.354996871403680636e+00,1.355007711502320022e+00,1.127063293721081074e-03,3.926990816987241395e-01,2.870043109970284688e-03,1.402353675974374436e+00 -1.354988764198832074e+00,-1.354996871403680636e+00,5.727004707906555581e-01,1.184516750124155107e-03,3.926990816987241395e-01,3.016347135318507653e-03,1.402353675974374436e+00 -1.354988764198832074e+00,-5.726896306920161717e-01,1.355007711502320022e+00,9.027205948358298744e-04,3.926990816987241395e-01,2.298759118383654487e-03,1.402353675974374436e+00 -1.154693414536465346e+00,-1.154701521741313908e+00,1.154712361839953294e+00,1.291814432092070744e-03,3.926990816987241395e-01,3.289578438798442060e-03,1.402353675974374436e+00 -2.640282820485955195e-01,2.640344225293193015e-01,-1.964821657746177674e+00,9.282099304203960451e-04,3.926990816987241395e-01,2.363667178454244289e-03,1.402353675974374436e+00 -1.033678677753102848e+00,2.817010291343554629e-01,-1.688815473729432082e+00,-3.781110030677516858e-05,1.958294181181317872e-01,-1.930818192186327669e-04,6.993194462638773201e-01 -2.816948886536316810e-01,1.033684818233826519e+00,-1.688815473729432082e+00,1.164338540717969103e-03,3.926990816987241395e-01,2.964963747002701596e-03,1.402353675974374436e+00 -5.474388286478871768e-01,5.474449691286109587e-01,-1.844061347051563660e+00,1.361740537313382111e-03,3.926990816987241395e-01,3.467643803552613192e-03,1.402353675974374436e+00 -1.688820173347347797e+00,1.033684818233826519e+00,-2.816901890357160765e-01,6.343166145420330417e-04,3.926990816987241395e-01,1.615273995034895811e-03,1.402353675974374436e+00 -2.640282820485955195e-01,1.964832497844817061e+00,-2.640235824306799706e-01,-1.270761539433061288e-04,1.482632860429511923e-01,-8.570979190795269178e-04,5.294577295545743745e-01 -1.033678677753102848e+00,1.688826313828071468e+00,-2.816901890357160765e-01,1.181385661863262621e-03,3.926990816987241395e-01,3.008373884534858936e-03,1.402353675974374436e+00 -2.816948886536316810e-01,1.688826313828071468e+00,-1.033673978135187133e+00,-6.697901307549048919e-06,3.437952010864453629e-03,-1.948224200449179527e-03,1.227714773205929553e-02 -5.474388286478871768e-01,1.844072187150203046e+00,-5.474341290299715723e-01,6.408891115086411431e-04,3.925888740228796747e-01,1.632468859704085248e-03,1.401960117276267681e+00 -1.354988764198832074e+00,5.726876639678916137e-01,-1.354984064580916359e+00,-3.452826432828130623e-07,1.515191886135609648e-04,-2.278804727257563358e-03,5.410847670275368074e-04 -1.354988764198832074e+00,1.354994904679555745e+00,-5.726768238692522273e-01,1.237619983703642547e-03,3.926990816987241395e-01,3.151573409211930795e-03,1.402353675974374436e+00 -5.726815234871678317e-01,1.354994904679555745e+00,-1.354984064580916359e+00,1.283691866187127014e-03,3.926990816987241395e-01,3.268894494568658216e-03,1.402353675974374436e+00 -1.154693414536465346e+00,1.154699555017189017e+00,-1.154688714918549630e+00,1.543922396291092696e-03,3.926990816987241395e-01,3.931566097920185035e-03,1.402353675974374436e+00 --2.640425297341678079e-01,2.640344225293193015e-01,-1.964821657746177674e+00,8.716729497322320795e-04,3.926990816987241395e-01,2.219696939350047134e-03,1.402353675974374436e+00 --2.817091363392039693e-01,1.033684818233826519e+00,-1.688815473729432082e+00,-1.013907387840613149e-04,1.266285230347558854e-01,-8.006943171581687750e-04,4.521985994793647490e-01 --1.033692925438675081e+00,2.817010291343554629e-01,-1.688815473729432082e+00,1.122612413592036533e-03,3.926990816987241395e-01,2.858709036791933725e-03,1.402353675974374436e+00 --5.474530763334592987e-01,5.474449691286109587e-01,-1.844061347051563660e+00,7.224417050415393553e-04,3.926990816987241395e-01,1.839682695249568673e-03,1.402353675974374436e+00 --1.964840605049665623e+00,2.640344225293193015e-01,-2.640235824306799706e-01,1.196164252390014698e-03,3.926990816987241395e-01,3.046007256283077107e-03,1.402353675974374436e+00 --1.688834421032920030e+00,1.033684818233826519e+00,-2.816901890357160765e-01,-4.420253532424812021e-05,3.378227736973184875e-02,-1.308453389345875855e-03,1.206386850901141339e-01 --1.688834421032920030e+00,2.817010291343554629e-01,-1.033673978135187133e+00,1.434218820342122482e-03,3.926990816987241395e-01,3.652208235726012164e-03,1.402353675974374436e+00 --1.844080294355051608e+00,5.474449691286109587e-01,-5.474341290299715723e-01,8.989029511423788678e-04,3.926990816987241395e-01,2.289037568547233441e-03,1.402353675974374436e+00 --1.355003011884404307e+00,5.726876639678916137e-01,-1.354984064580916359e+00,2.291643076022397308e-04,3.564590876416837140e-01,6.428909110394122241e-04,1.272938326533425535e+00 --2.640425297341678079e-01,-2.640363892534440260e-01,-1.964821657746177674e+00,7.339249469787443919e-04,3.926990816987241395e-01,1.868924530721989899e-03,1.402353675974374436e+00 --1.033692925438675081e+00,-2.817029958584801874e-01,-1.688815473729432082e+00,1.226430469801455475e-03,3.926990816987241395e-01,3.123079546038673871e-03,1.402353675974374436e+00 --2.817091363392039693e-01,-1.033686784957951188e+00,-1.688815473729432082e+00,1.196284329736212225e-03,3.926990816987241395e-01,3.046313030734288524e-03,1.402353675974374436e+00 --5.474530763334592987e-01,-5.474469358527355167e-01,-1.844061347051563660e+00,8.980399588128474761e-04,3.926990816987241395e-01,2.286839976625708402e-03,1.402353675974374436e+00 --1.964840605049665623e+00,-2.640363892534440260e-01,-2.640235824306799706e-01,8.661046982650339289e-04,3.926990816987241395e-01,2.205517503423914689e-03,1.402353675974374436e+00 --1.688834421032920030e+00,-2.817029958584801874e-01,-1.033673978135187133e+00,1.217867631336823830e-03,3.926990816987241395e-01,3.101274456941977096e-03,1.402353675974374436e+00 --1.844080294355051608e+00,-5.474469358527355167e-01,-5.474341290299715723e-01,-8.942875572494552502e-05,9.434880975092291289e-02,-9.478525056228464390e-04,3.369256673727625828e-01 --2.817091363392039693e-01,-1.688828280552196359e+00,-1.033673978135187133e+00,-5.062388788475630431e-05,4.607997810856398480e-02,-1.098609199975896476e-03,1.645545653171140432e-01 --1.355003011884404307e+00,-5.726896306920161717e-01,-1.354984064580916359e+00,7.503469535571152555e-04,3.926990816987241395e-01,1.910742827080955369e-03,1.402353675974374436e+00 --5.726957711727399536e-01,-1.354996871403680636e+00,-1.354984064580916359e+00,-9.637285403236649196e-05,1.486510960189767749e-01,-6.483157986273006866e-04,5.308426239197622243e-01 -2.640282820485955195e-01,-2.640363892534440260e-01,-1.964821657746177674e+00,8.444185624995620030e-04,3.926990816987241395e-01,2.150294212165725603e-03,1.402353675974374436e+00 -2.816948886536316810e-01,-1.033686784957951188e+00,-1.688815473729432082e+00,1.236675556281004347e-03,3.926990816987241395e-01,3.149168444528660342e-03,1.402353675974374436e+00 -5.474388286478871768e-01,-5.474469358527355167e-01,-1.844061347051563660e+00,7.250252672324543910e-04,3.926990816987241395e-01,1.846261682345079827e-03,1.402353675974374436e+00 -2.640282820485955195e-01,-1.964834464568941952e+00,-2.640235824306799706e-01,7.666467610067688367e-04,3.926990816987241395e-01,1.952249945913890920e-03,1.402353675974374436e+00 -2.816948886536316810e-01,-1.688828280552196359e+00,-1.033673978135187133e+00,1.449054982016530560e-03,3.926990816987241395e-01,3.689988211197893758e-03,1.402353675974374436e+00 -1.033678677753102848e+00,-1.688828280552196359e+00,-2.816901890357160765e-01,1.153126938343026087e-03,3.926990816987241395e-01,2.936413635995453048e-03,1.402353675974374436e+00 -5.474388286478871768e-01,-1.844074153874327937e+00,-5.474341290299715723e-01,1.326107057340876385e-03,3.926990816987241395e-01,3.376903891917567690e-03,1.402353675974374436e+00 -5.726815234871678317e-01,-1.354996871403680636e+00,-1.354984064580916359e+00,1.322071020893130291e-03,3.926990816987241395e-01,3.366626209499041979e-03,1.402353675974374436e+00 -1.354988764198832074e+00,-1.354996871403680636e+00,-5.726768238692522273e-01,-8.007653825765479033e-06,4.028115084100762459e-03,-1.987940676613788975e-03,1.438465802110095240e-02 --1.939549348442149546e+00,-6.781199765158844039e-01,-5.261120567865371902e-04,-2.617072957132204241e-04,1.428098396391787039e-01,-1.832557871183430583e-03,5.099831217251452609e-01 --1.760145335411764878e+00,-6.666366826438155924e-01,4.997466268012478174e-01,-5.800637658251769885e-05,2.478954905936707476e-02,-2.339952874640903718e-03,8.852507395426247039e-02 --1.861055149369800432e+00,-4.939031279833788757e-01,1.836907364757189576e-01,-2.995495126386871302e-05,1.495469068485752798e-02,-2.003047197371978991e-03,5.340416220035644479e-02 --1.334303378895296044e+00,-1.032849285456560073e+00,9.255885833177165400e-01,-9.080271222664771063e-06,9.371784299877256030e-03,-9.688946023633617562e-04,3.346724445221563315e-02 --8.455139339093306061e-01,-1.521638730442525400e+00,9.255885833177165400e-01,-3.676396346468939111e-05,4.874380198687638249e-02,-7.542284755421334655e-04,1.740672517021707166e-01 --1.018247488569767434e+00,-1.205582840116996790e+00,1.026498397275752206e+00,-8.290274770206747367e-08,4.329760526899912145e-05,-1.914719005520276350e-03,1.546185329673146526e-04 --1.939549348442149546e+00,-1.021365991584491262e+00,-5.261120567865371902e-04,-3.792614412816941688e-04,1.659153498462327403e-01,-2.285873137314821304e-03,5.924943846340418041e-01 --1.760145335411764878e+00,-1.032849285456560073e+00,4.997466268012478174e-01,-3.396043688525500893e-04,1.646647815071513032e-01,-2.062398320662158294e-03,5.880285246687427803e-01 --1.760145335411764878e+00,-1.521638730442525400e+00,1.095718181528223742e-02,-7.218324912159745227e-04,1.659153498462327403e-01,-4.350607052843244796e-03,5.924943846340418041e-01 --1.861055149369800432e+00,-1.205582840116996790e+00,1.836907364757189576e-01,-4.849656630938171758e-04,1.659153498462327403e-01,-2.922970439704791236e-03,5.924943846340418041e-01 --8.340306400372617945e-01,-2.126884699989378902e+00,-5.261120567865371902e-04,-5.099381471550464310e-04,1.659153498462327403e-01,-3.073483843584379552e-03,5.924943846340418041e-01 --1.334303378895296044e+00,-1.947480686958994456e+00,1.095718181528223742e-02,-7.924096188519846266e-04,1.659153498462327403e-01,-4.775987391078493141e-03,5.924943846340418041e-01 --8.455139339093306061e-01,-1.947480686958994456e+00,4.997466268012478174e-01,-4.267791339748513014e-04,1.659153498462327403e-01,-2.572270343704679933e-03,5.924943846340418041e-01 --1.018247488569767434e+00,-2.048390500917030010e+00,1.836907364757189576e-01,-5.981089767034032407e-04,1.659153498462327403e-01,-3.604904412145829105e-03,5.924943846340418041e-01 --1.543154927424390754e+00,-1.221990591160696527e+00,7.085981753303424169e-01,-3.091687541525773198e-04,1.628271509214127555e-01,-1.898754307270260995e-03,5.814662276655364614e-01 --1.543154927424390754e+00,-1.730490278971620111e+00,2.000984875194186940e-01,-7.502037461529502578e-04,1.659153498462327403e-01,-4.521605426190073405e-03,5.924943846340418041e-01 --1.034655239613466948e+00,-1.730490278971620111e+00,7.085981753303424169e-01,-3.822227186009977042e-04,1.659153498462327403e-01,-2.303721258793924986e-03,5.924943846340418041e-01 --1.412962954919265490e+00,-1.600298306466495069e+00,5.784062028252172638e-01,-5.699903352679458208e-04,1.659153498462327403e-01,-3.435428583287816837e-03,5.924943846340418041e-01 --4.907846249686548812e-01,-2.126884699989378902e+00,-5.261120567865371902e-04,-3.581521824106194147e-04,1.659153498462327403e-01,-2.158644047959084114e-03,5.924943846340418041e-01 --4.793013310965861251e-01,-1.947480686958994456e+00,4.997466268012478174e-01,-2.270158333630723239e-04,1.516838695527435998e-01,-1.496637935414314030e-03,5.416728532523038542e-01 -9.488113889379423682e-03,-1.947480686958994456e+00,1.095718181528223742e-02,-3.992688781373081352e-05,2.493302302659793426e-02,-1.601365697658795528e-03,8.903742871832882877e-02 --3.065677764361494084e-01,-2.048390500917030010e+00,1.836907364757189576e-01,-2.165329828320548019e-04,1.583700367760379202e-01,-1.367259787520723772e-03,5.655495864068765810e-01 --2.901600253924496720e-01,-1.730490278971620111e+00,7.085981753303424169e-01,-6.052993039157608432e-07,4.959981592968862188e-04,-1.220366028724415063e-03,1.771241325438453534e-03 --1.334303378895296044e+00,-6.666366826438155924e-01,-1.269886822499896706e+00,-9.908314924844622965e-05,3.540680638546877396e-02,-2.798420963747544257e-03,1.264399826818755068e-01 --1.939549348442149546e+00,-6.781199765158844039e-01,-3.437721271253935118e-01,-2.564289954626845108e-04,1.599875004976006876e-01,-1.602806435909848821e-03,5.713256533787594016e-01 --1.760145335411764878e+00,-6.666366826438155924e-01,-8.440448659834277612e-01,-2.508316382545052619e-04,1.489123086852981448e-01,-1.684425152420388405e-03,5.317754311502814746e-01 --1.861055149369800432e+00,-4.939031279833788757e-01,-5.279889756578990401e-01,-4.106438518152712782e-05,7.867053599121794083e-02,-5.219792221335720593e-04,2.809375434771159141e-01 --1.543154927424390754e+00,-4.774953769396791392e-01,-1.052896414512522361e+00,-2.143172443727058357e-05,1.131437491501766264e-02,-1.894203135236757892e-03,4.040436047059597913e-02 --8.340306400372617945e-01,-1.021365991584491262e+00,-1.449290835530281374e+00,-2.207552594763229994e-05,3.588009054203105536e-02,-6.152583679177827574e-04,1.281301108427677637e-01 --1.334303378895296044e+00,-1.032849285456560073e+00,-1.269886822499896706e+00,-3.689969966604488482e-04,1.656908306232987571e-01,-2.227021225449527138e-03,5.916926120496843744e-01 --8.455139339093306061e-01,-1.521638730442525400e+00,-1.269886822499896706e+00,-3.646831398435887808e-04,1.659153498462327403e-01,-2.198007237917228972e-03,5.924943846340418041e-01 --1.018247488569767434e+00,-1.205582840116996790e+00,-1.370796636457932260e+00,-2.845934809175942447e-04,1.623513180004403922e-01,-1.752948386392664008e-03,5.797669977030198707e-01 --1.939549348442149546e+00,-1.021365991584491262e+00,-3.437721271253935118e-01,-3.968871023818758281e-04,1.659153498462327403e-01,-2.392105991095479830e-03,5.924943846340418041e-01 --1.760145335411764878e+00,-1.032849285456560073e+00,-8.440448659834277612e-01,-4.835997312305409372e-04,1.659153498462327403e-01,-2.914737736313922738e-03,5.924943846340418041e-01 --1.760145335411764878e+00,-1.521638730442525400e+00,-3.552554209974622679e-01,-7.824504475746851774e-04,1.659153498462327403e-01,-4.715961773879545800e-03,5.924943846340418041e-01 --1.861055149369800432e+00,-1.205582840116996790e+00,-5.279889756578990401e-01,-5.860089159326515055e-04,1.659153498462327403e-01,-3.531975290265510110e-03,5.924943846340418041e-01 --8.340306400372617945e-01,-2.126884699989378902e+00,-3.437721271253935118e-01,-5.520663409700071484e-04,1.659153498462327403e-01,-3.327397624642035746e-03,5.924943846340418041e-01 --1.334303378895296044e+00,-1.947480686958994456e+00,-3.552554209974622679e-01,-8.529703621803929768e-04,1.659153498462327403e-01,-5.140997279461544632e-03,5.924943846340418041e-01 --8.455139339093306061e-01,-1.947480686958994456e+00,-8.440448659834277612e-01,-6.279252751006252119e-04,1.659153498462327403e-01,-3.784612307918312941e-03,5.924943846340418041e-01 --1.018247488569767434e+00,-2.048390500917030010e+00,-5.279889756578990401e-01,-7.119718894891245448e-04,1.659153498462327403e-01,-4.291175531070313097e-03,5.924943846340418041e-01 --1.543154927424390754e+00,-1.221990591160696527e+00,-1.052896414512522361e+00,-5.736171568004630288e-04,1.659153498462327403e-01,-3.457288052805727440e-03,5.924943846340418041e-01 --1.543154927424390754e+00,-1.730490278971620111e+00,-5.443967267015987765e-01,-8.847376342777091545e-04,1.659153498462327403e-01,-5.332464025165046563e-03,5.924943846340418041e-01 --1.034655239613466948e+00,-1.730490278971620111e+00,-1.052896414512522361e+00,-6.517186953945501267e-04,1.659153498462327403e-01,-3.928019294167482516e-03,5.924943846340418041e-01 --1.412962954919265490e+00,-1.600298306466495069e+00,-9.227044420073972075e-01,-8.488635269212583016e-04,1.659153498462327403e-01,-5.116244685666330831e-03,5.924943846340418041e-01 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+36,55 @@ Given charge was None, calculated charge: 0 SP-NoInitXYZ-Mol_Methane_0 finished successfully. Wall clock time for this job: 3.53 s So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +NaN value encountered in sigma matrix, segment number 1... +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : ValueError +Exception message : NaN value encountered in sigma matrix... +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 105, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 215, in generateSP + sigmaMatrix,avgSigmaMatrix=getSigmaMatrix(segmentCoordinates, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 593, in getSigmaMatrix + raise ValueError('NaN value encountered in sigma matrix...') + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 2.92 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 3.35 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz index 1e3600c..ecc50d6 100644 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -1,291 +1,250 @@ - 289 + 248 cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q - Bq 1.9648263573641347 0.26403442252966136 0.26404722935175112 -3.9791883409259184E-006 - Bq 1.6888201733473889 0.28170102913469752 1.0336976250562584 -1.4845204812237601E-003 - Bq 1.6888201733473889 1.0336848182341687 0.28171383595678728 -1.0954120811200267E-003 - Bq 1.8440660466695207 0.54744496912895291 0.54745777595104261 -1.3440831101165914E-003 - Bq 0.26402828204863660 1.9648324978451592 0.26404722935175112 -8.3682875559250563E-004 - Bq 1.0336786777531439 1.6888263138284136 0.28171383595678728 -9.8410113951541249E-004 - Bq 0.28169488865367276 1.6888263138284136 1.0336976250562584 -1.3471573613316307E-003 - Bq 0.54743882864792814 1.8440721871505452 0.54745777595104261 -1.1381116350546487E-003 - Bq 1.3549887641988732 0.57268766396823367 1.3550077115019876 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-0.60532055689879194 3.5822549281316516E-004 - Bq -0.26411017632578415 1.9989413776487939 -1.0941100018847576 6.4324902326962845E-004 - Bq -9.1376621665347435E-002 2.0998511916068296 -0.77805411155922866 4.7604932227983252E-004 - Bq 0.43353081718927600 1.7819509696614197 -0.79446186260292839 9.8475489257488955E-005 - Bq -7.4968870621647699E-002 1.7819509696614197 -1.3029615504138521 4.8999038495529999E-004 - Bq 0.30333884468415090 1.6517589971562947 -1.1727695779087270 2.1955050810623913E-004 - Bq -0.61883948526645982 1.0728266822742909 -1.6993559714316109 2.8404785896574353E-004 - Bq -0.63032277913852863 1.5730994211323253 -1.5199519584012262 6.1983533275831472E-004 - Bq -1.1191122241244942 1.0843099761463597 -1.5199519584012262 4.5051756960733894E-004 - Bq -0.80305633379896535 1.2570435308067964 -1.6208617723592618 4.6479606511099267E-004 - Bq -0.61883948526645982 2.1783453906791790 -0.59383726302672313 6.0487297964943721E-004 - Bq -0.63032277913852863 1.9989413776487939 -1.0941100018847576 8.0279785662172511E-004 - Bq -1.1191122241244942 1.9989413776487939 -0.60532055689879194 8.1426516907207459E-004 - Bq -0.80305633379896535 2.0998511916068296 -0.77805411155922866 7.7455928650514651E-004 - Bq -1.7243581936713477 1.0728266822742909 -0.59383726302672313 2.8328656106968024E-004 - Bq -1.5449541806409630 1.5730994211323253 -0.60532055689879194 6.4114302622644652E-004 - Bq -1.5449541806409630 1.0843099761463597 -1.0941100018847576 4.4321772370437272E-004 - Bq -1.6458639945989986 1.2570435308067964 -0.77805411155922866 4.7241240150089001E-004 - Bq -0.81946408484266509 1.7819509696614197 -1.3029615504138521 8.3063759741830575E-004 - Bq -1.3279637726535887 1.7819509696614197 -0.79446186260292839 8.4220471105158636E-004 - Bq -1.3279637726535887 1.2734512818504962 -1.3029615504138521 6.2138049900572004E-004 - Bq -1.1977718001484636 1.6517589971562947 -1.1727695779087270 9.2093023823255568E-004 - Bq -0.61883948526645982 0.72958066720568393 -1.6993559714316109 5.2044016808244736E-005 - Bq -1.1191122241244942 0.71809737333361523 -1.5199519584012262 1.7252911297956823E-004 - Bq -0.80305633379896535 0.54536381867317851 -1.6208617723592618 5.0972072790155432E-007 - Bq -1.7243581936713477 0.72958066720568393 -0.59383726302672313 7.8691111177439890E-005 - Bq -1.5449541806409630 0.71809737333361523 -1.0941100018847576 1.6184094245202303E-004 - Bq -1.6458639945989986 0.54536381867317851 -0.77805411155922866 1.8766721915461967E-006 - Bq -1.3279637726535887 0.52895606762947878 -1.3029615504138521 1.7674336613478082E-005 - Bq 0.31853790771888946 0.30679010672278501 2.3497986206790804 6.9185244786101462E-004 - Bq 0.81881064657692371 0.31827340059485382 2.1703946076486953 7.4717676321201150E-004 - Bq 0.33002120159095821 0.80706284558081942 2.1703946076486953 7.4205409898305550E-004 - Bq 0.50275475625139499 0.49100695525529048 2.2713044216067311 7.5117803570242260E-004 - Bq 1.4240566161237771 0.30679010672278501 1.2442799122741923 4.1691516396928758E-006 - Bq 1.2446526030933924 0.31827340059485382 1.7445526511322269 3.9370911295081987E-004 - Bq 1.2446526030933924 0.80706284558081942 1.2557632061462614 1.6896292140772289E-005 - Bq 1.3455624170514282 0.49100695525529048 1.4284967608066981 1.1835800331345221E-004 - Bq 0.31853790771888946 1.4123088151276728 1.2442799122741923 3.0350443417936974E-006 - Bq 0.81881064657692371 1.2329048020972879 1.2557632061462614 2.1580649983603598E-005 - Bq 0.33002120159095821 1.2329048020972879 1.7445526511322269 3.9437490929558540E-004 - Bq 0.50275475625139499 1.3338146160553237 1.4284967608066981 1.3668394856750080E-004 - Bq 1.0276621951060183 0.50741470629899021 1.9534041996613214 6.1706779946388724E-004 - Bq 1.0276621951060183 1.0159143941099140 1.4449045118503976 2.9842313658721211E-004 - Bq 0.51916250729509472 1.0159143941099140 1.9534041996613214 6.1526251350963390E-004 - Bq 0.89747022260089326 0.88572242160478887 1.8232122271561964 5.8948564682952261E-004 - Bq -2.4708107349717505E-002 0.30679010672278501 2.3497986206790804 6.5487367131566337E-004 - Bq -3.6191401221786282E-002 0.80706284558081942 2.1703946076486953 6.8889552989790867E-004 - Bq -0.52498084620775187 0.31827340059485382 2.1703946076486953 5.6880164643958358E-004 - Bq -0.20892495588222298 0.49100695525529048 2.2713044216067311 6.5370340178823175E-004 - Bq -2.4708107349717505E-002 1.4123088151276728 1.2442799122741923 2.5322112496949015E-008 - Bq -3.6191401221786282E-002 1.2329048020972879 1.7445526511322269 3.5133747085428445E-004 - Bq -0.20892495588222298 1.3338146160553237 1.4284967608066981 4.3196934022216501E-005 - Bq -0.95082280272422059 0.31827340059485382 1.7445526511322269 2.0357490144227706E-004 - Bq -0.22533270692592272 1.0159143941099140 1.9534041996613214 5.0258517489507808E-004 - Bq -0.73383239473684647 1.0159143941099140 1.4449045118503976 3.4455161714353612E-006 - Bq -0.73383239473684647 0.50741470629899021 1.9534041996613214 4.0320817693717049E-004 - Bq -0.60364042223172132 0.88572242160478887 1.8232122271561964 3.7204611569554202E-004 - Bq -2.4708107349717505E-002 -3.6455908345821922E-002 2.3497986206790804 6.2019779215974498E-004 - Bq -0.52498084620775187 -4.7939202217890699E-002 2.1703946076486953 5.1467849549636721E-004 - Bq -3.6191401221786282E-002 -0.53672864720385616 2.1703946076486953 5.1427495973995841E-004 - Bq -0.20892495588222298 -0.22067275687832741 2.2713044216067311 5.5831469934739116E-004 - Bq -0.95082280272422059 -4.7939202217890699E-002 1.7445526511322269 1.2645472460969887E-004 - Bq -3.6191401221786282E-002 -0.96257060372032499 1.7445526511322269 1.2074293536318936E-004 - Bq -0.73383239473684647 -0.23708050792202714 1.9534041996613214 3.4905072375614974E-004 - Bq -0.22533270692592272 -0.74558019573295087 1.9534041996613214 3.4649912489156769E-004 - Bq -0.60364042223172132 -0.61538822322782571 1.8232122271561964 4.9641504286381792E-005 - Bq 0.31853790771888946 -3.6455908345821922E-002 2.3497986206790804 6.5768445059090125E-004 - Bq 0.33002120159095821 -0.53672864720385616 2.1703946076486953 5.7477545662922534E-004 - Bq 0.81881064657692371 -4.7939202217890699E-002 2.1703946076486953 6.9943547790944985E-004 - Bq 0.50275475625139499 -0.22067275687832741 2.2713044216067311 6.6216020412597628E-004 - Bq 0.33002120159095821 -0.96257060372032499 1.7445526511322269 1.8091221086726268E-004 - Bq 1.4240566161237771 -3.6455908345821922E-002 1.2442799122741923 2.5860652291483634E-007 - Bq 1.2446526030933924 -4.7939202217890699E-002 1.7445526511322269 3.6727392643217066E-004 - Bq 1.3455624170514282 -0.22067275687832741 1.4284967608066981 6.0792606021869050E-005 - Bq 0.51916250729509472 -0.74558019573295087 1.9534041996613214 4.1299991446202124E-004 - Bq 1.0276621951060183 -0.74558019573295087 1.4449045118503976 1.0216625822770132E-005 - Bq 1.0276621951060183 -0.23708050792202714 1.9534041996613214 5.2352666553163757E-004 - Bq 0.89747022260089326 -0.61538822322782571 1.8232122271561964 4.1425734719264796E-004 - Bq 2.2398575498298432 -1.5003798987192179E-002 -0.30668234558343871 4.6364001110229321E-004 - Bq 2.0604535367994581 -3.5205051151234036E-003 0.19359039327459557 1.6334808649731385E-004 - Bq 2.0604535367994581 0.48526893987084213 -0.29519905171136995 3.8064334701810279E-004 - Bq 2.1613633507574939 0.16921304954531330 -0.12246549705093325 3.3843466201353989E-004 - Bq 1.6346115802829893 0.91111089638731080 -0.29519905171136995 1.8670694305386536E-006 - Bq 1.8434631288120837 0.18562080058901304 0.40244194180369020 2.5017252935077766E-007 - Bq 1.8434631288120837 0.69412048839993679 -0.10605774600723351 6.9479700765320368E-005 - Bq 1.6346115802829893 -1.2843645094303022 -0.29519905171136995 3.1017136008668316E-004 - Bq 1.3185556899574606 -1.3852743233883378 -0.12246549705093325 5.9773418240214126E-006 - Bq 2.2398575498298432 -0.35824981405579914 -0.30668234558343871 5.1172550991056406E-004 - Bq 2.0604535367994581 -0.85852255291383339 -0.29519905171136995 5.5847566135924548E-004 - Bq 2.0604535367994581 -0.36973310792786795 0.19359039327459557 2.9640330809835839E-004 - Bq 2.1613633507574939 -0.54246666258830467 -0.12246549705093325 4.5671858948421827E-004 - Bq 1.8434631288120837 -1.0673741014429281 -0.10605774600723351 3.8662977613878344E-004 - Bq 1.8434631288120837 -0.55887441363200441 0.40244194180369020 1.3286867467318856E-004 - Bq 1.7132711563069587 -0.93718212893780284 0.27224996929856504 9.1867945303760094E-005 - Bq 1.1343388414249549 -1.5003798987192179E-002 -1.7554470690569335 2.0389831890589487E-004 - Bq 1.6346115802829893 -3.5205051151234036E-003 -1.5760430560265488 5.9577219144971052E-004 - Bq 1.1458221352970239 0.48526893987084213 -1.5760430560265488 1.8129682401621686E-005 - Bq 1.3185556899574606 0.16921304954531330 -1.6769528699845844 3.0389688981748684E-004 - Bq 2.2398575498298432 -1.5003798987192179E-002 -0.64992836065204573 5.9017957964000139E-004 - Bq 2.0604535367994581 -3.5205051151234036E-003 -1.1502010995100800 7.8748089465812126E-004 - Bq 2.0604535367994581 0.48526893987084213 -0.66141165452411455 5.0707430846445465E-004 - Bq 2.1613633507574939 0.16921304954531330 -0.83414520918455115 6.4507146853720165E-004 - Bq 1.6346115802829893 0.91111089638731080 -0.66141165452411455 9.0248221037294053E-005 - Bq 1.8434631288120837 0.18562080058901304 -1.3590526480391747 6.7754459683315275E-004 - Bq 1.8434631288120837 0.69412048839993679 -0.85055296022825089 4.1758327819202369E-004 - Bq 1.3349634410011602 0.69412048839993679 -1.3590526480391747 9.4191701338454956E-005 - Bq 1.7132711563069587 0.56392851589481163 -1.2288606755340497 4.9396221125255768E-004 - Bq 0.79109282635634814 -1.5003798987192179E-002 -1.7554470690569335 6.1538213636323329E-006 - Bq 0.79109282635634814 -0.35824981405579914 -1.7554470690569335 5.0619299793918332E-005 - Bq 0.77960953248427933 -0.85852255291383339 -1.5760430560265488 3.5455409329361271E-005 - Bq 0.77960953248427933 -1.2843645094303022 -1.1502010995100800 3.4440981084369511E-007 - Bq 1.1343388414249549 -0.35824981405579914 -1.7554470690569335 2.9537216711854228E-004 - Bq 1.1458221352970239 -0.85852255291383339 -1.5760430560265488 3.6431175609390822E-004 - Bq 1.6346115802829893 -0.36973310792786795 -1.5760430560265488 6.6717130296136361E-004 - Bq 1.3185556899574606 -0.54246666258830467 -1.6769528699845844 4.5308206450644716E-004 - Bq 1.1343388414249549 -1.4637685224606869 -0.64992836065204573 1.4902952365544990E-005 - Bq 1.1458221352970239 -1.2843645094303022 -1.1502010995100800 1.8216467444806655E-004 - Bq 1.6346115802829893 -1.2843645094303022 -0.66141165452411455 4.2756522843843698E-004 - Bq 1.3185556899574606 -1.3852743233883378 -0.83414520918455115 2.3260964610263463E-004 - Bq 2.2398575498298432 -0.35824981405579914 -0.64992836065204573 6.3717351698660261E-004 - Bq 2.0604535367994581 -0.85852255291383339 -0.66141165452411455 7.2308287184114572E-004 - Bq 2.0604535367994581 -0.36973310792786795 -1.1502010995100800 8.5325165083740986E-004 - Bq 2.1613633507574939 -0.54246666258830467 -0.83414520918455115 7.6823401103790672E-004 - Bq 1.3349634410011602 -1.0673741014429281 -1.3590526480391747 4.6508514201398213E-004 - Bq 1.8434631288120837 -1.0673741014429281 -0.85055296022825089 6.8896509007058764E-004 - Bq 1.8434631288120837 -0.55887441363200441 -1.3590526480391747 8.2865911112326384E-004 - Bq 1.7132711563069587 -0.93718212893780284 -1.2288606755340497 7.9778546476735933E-004 + Bq 1.9647740240836673 0.26406397544879634 0.26405950119605515 -3.5319210975617854E-005 + Bq 1.6887678400669215 0.28173058205383245 1.0337098969005623 -1.5116303658973262E-003 + Bq 1.6887678400669215 1.0337143711533034 0.28172610780109131 -1.1253187057609498E-003 + Bq 1.8440137133890533 0.54747452204808777 0.54747004779534658 -1.3684908290138437E-003 + Bq 0.26397594876816960 1.9648620507642940 0.26405950119605515 -6.9483155719612943E-004 + Bq 1.0336263444726768 1.6888558667475484 0.28172610780109131 -1.0057120097452105E-003 + Bq 0.28164255537320576 1.6888558667475484 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a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz index c60f65e..1080b82 100644 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -1,7 +1,7 @@ 5 -C -7.12e-06 -9.8e-07 1.182e-05 -H -0.66240763 -0.84974298 -0.17214912 -H -0.44721648 0.90120367 -0.42221426 -H 0.1469149 0.1351671 1.0726569 -H 0.96271583 -0.18662681 -0.47830535 +C -5.946e-05 2.857e-05 2.41e-05 +H -0.66238858 -0.84979356 -0.17209498 +H -0.44713158 0.90122975 -0.4222769 +H 0.14690693 0.13510532 1.0726757 +H 0.9626722 -0.18657008 -0.47832791 diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw index 9d485a6..034d289 100644 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -46,8 +46,8 @@ cosmo ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) minbem 3 # Number of tessellation passes do_gasphase false # Do not perform gasphase (o vacuum) calculations - do_cosmo_ks true # COSMO model (ks or yk) - do_cosmo_yk false # COSMO model (ks or yk) + do_cosmo_ks true # COSMO model (ks or yk) + # do_cosmo_yk true # COSMO model (ks or yk) print cosmo_mol_surface # Print segment areas (must be present) end diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw index db96d44..c531d00 100644 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -36,9 +36,9 @@ Job information --------------- - hostname = crcfe02.crc.nd.edu + hostname = d32cepyc217.crc.nd.edu program = nwchem - date = Tue May 12 14:44:40 2026 + date = Tue May 12 15:45:18 2026 compiled = Thu_Oct_31_08:55:15_2024 source = /home/conda/feedstock_root/build_artifacts/nwchem_1730356057992/work @@ -50,7 +50,7 @@ prefix = SP-NoInitXYZ-Mol_Methane_0. data base = ./SP-NoInitXYZ-Mol_Methane_0.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -58,10 +58,10 @@ Memory information ------------------ - heap = 131071998 doubles = 1000.0 Mbytes - stack = 131071995 doubles = 1000.0 Mbytes + heap = 131072000 doubles = 1000.0 Mbytes + stack = 131071997 doubles = 1000.0 Mbytes global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) - total = 524287993 doubles = 4000.0 Mbytes + total = 524287997 doubles = 4000.0 Mbytes verify = yes hardfail = no @@ -248,10 +248,10 @@ symmetry adapt = F - Forming initial guess at 0.5s + Forming initial guess at 0.3s - Starting SCF solution at 0.5s + Starting SCF solution at 0.3s @@ -263,7 +263,7 @@ Two-electron energy = 26.003061815049 Nuclear repulsion energy = 13.408335194495 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -285,7 +285,7 @@ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.8 +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.6 no constraints, skipping 0.0000000000000000 @@ -309,19 +309,19 @@ symmetry adapt = F - Forming initial guess at 0.9s + Forming initial guess at 0.7s - Starting SCF solution at 0.9s + Starting SCF solution at 0.7s Final RHF results ------------------ - Total SCF energy = -40.171507904507 - One-electron energy = -79.623442681274 - Two-electron energy = 26.022084938566 + Total SCF energy = -40.171507904519 + One-electron energy = -79.623442681289 + Two-electron energy = 26.022084938570 Nuclear repulsion energy = 13.429849838201 Time for solution = 0.1s @@ -357,7 +357,7 @@ The SCF is already converged - Total SCF energy = -40.171507904507 + Total SCF energy = -40.171507904519 NWChem Gradients Module ----------------------- @@ -378,7 +378,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.1 +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.0 ok ok no constraints, skipping 0.0000000000000000 @@ -402,20 +402,20 @@ symmetry adapt = F - Forming initial guess at 1.3s + Forming initial guess at 1.1s - Starting SCF solution at 1.3s + Starting SCF solution at 1.1s Final RHF results ------------------ - Total SCF energy = -40.171507972598 - One-electron energy = -79.619761507348 - Two-electron energy = 26.020355706124 - Nuclear repulsion energy = 13.427897828626 + Total SCF energy = -40.171507972606 + One-electron energy = -79.619761507336 + Two-electron energy = 26.020355706113 + Nuclear repulsion energy = 13.427897828618 Time for solution = 0.1s @@ -450,7 +450,7 @@ The SCF is already converged - Total SCF energy = -40.171507972598 + Total SCF energy = -40.171507972606 NWChem Gradients Module ----------------------- @@ -471,7 +471,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.4 ok ok ok ok @@ -482,7 +482,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.5 +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.4 ok ok ok ok @@ -540,7 +540,7 @@ 10 Bend 4 1 5 109.47122 -0.00001 - Task times cpu: 0.5s wall: 1.2s + Task times cpu: 0.6s wall: 1.2s NWChem Input Module @@ -600,10 +600,10 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale solvent accessible surface -------------------------- @@ -615,313 +615,273 @@ 4 0.27752844 0.25528875 2.02615968 1.300 5 1.81852146 -0.35252417 -0.90345079 1.300 number of segments per atom = 128 - number of points per atom = 128 + number of points per atom = 512 atom ( nspa, nppa ) ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 50, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface points = 288 - molecular surface = 55.376 angstrom**2 - molecular volume = 30.984 angstrom**3 - G(cav/disp) = 1.137 kcal/mol - Contributions to the molecular surface - 1 1.0966244496373192 - 2 1.4023536759743744 - 3 1.4023536759743744 - 4 1.4023536759743744 - 5 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5 + 215 0.59249 5 + 216 0.59249 5 + 217 0.44437 5 + 218 0.59249 5 + 219 0.44437 5 + 220 0.14812 5 + 221 0.14812 5 + 222 0.44437 5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 -lineq- algorithm = 1 -bem- low level = 3 + -bem- high level = 4 -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -950,10 +910,10 @@ symmetry adapt = F - Forming initial guess at 1.6s + Forming initial guess at 1.5s - Starting SCF solution at 1.6s + Starting SCF solution at 1.5s COSMO solvation phase @@ -961,20 +921,20 @@ ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -40.1719337058 - (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) + sol phase energy = -40.1719417100 + (electrostatic) solvation energy = 40.1719417100 (25208.27 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171933705820 - One-electron energy = -79.646289473425 - Two-electron energy = 26.030869238308 - Nuclear repulsion energy = 13.427897828626 - COSMO energy = 0.015588700671 + Total SCF energy = -40.171941709994 + One-electron energy = -79.646697384774 + Two-electron energy = 26.031044415665 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.015813430498 - Time for solution = 0.2s + Time for solution = 0.3s NWChem Gradients Module @@ -986,17 +946,17 @@ atom coordinates gradient x y z x y z - 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 - 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 - 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 - 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 - 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + 1 C -0.000000 0.000000 0.000000 0.000055 -0.000048 -0.000024 + 2 H -1.251250 -1.605042 -0.325163 0.000198 0.000291 0.000039 + 3 H -0.844801 1.702278 -0.797546 0.000093 -0.000265 0.000151 + 4 H 0.277528 0.255289 2.026160 -0.000040 -0.000038 -0.000326 + 5 H 1.818521 -0.352524 -0.903451 -0.000306 0.000060 0.000159 no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.9 +@ 0 -40.17194171 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.9 ok ok ok ok no constraints, skipping 0.0000000000000000 @@ -1012,329 +972,288 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00001346 -0.00000186 0.00002234 2.000 - 2 -1.25176892 -1.60578140 -0.32531467 1.300 - 3 -0.84511660 1.70302801 -0.79786925 1.300 - 4 0.27762890 0.25542878 2.02702763 1.300 - 5 1.81926913 -0.35267353 -0.90386606 1.300 + 1 -0.00011236 0.00005399 0.00004553 2.000 + 2 -1.25173292 -1.60587698 -0.32521237 1.300 + 3 -0.84495618 1.70307728 -0.79798762 1.300 + 4 0.27761384 0.25531204 2.02706315 1.300 + 5 1.81918667 -0.35256632 -0.90390869 1.300 number of segments per atom = 128 - number of points per atom = 128 + number of points per atom = 512 atom ( nspa, nppa ) ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 51, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface 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0.59249 4 + 196 0.14812 4 + 197 0.14812 4 + 198 0.44437 4 + 199 0.44437 4 + 200 0.14812 4 + 201 0.59249 4 + 202 0.59249 4 + 203 0.59249 4 + 204 0.59249 4 + 205 0.14812 4 + 206 0.59249 4 + 207 0.59249 4 + 208 0.59249 4 + 209 0.59249 4 + 210 0.59249 5 + 211 0.44437 5 + 212 0.59249 5 + 213 0.59249 5 + 214 0.44437 5 + 215 0.59249 5 + 216 0.59249 5 + 217 0.44437 5 + 218 0.59249 5 + 219 0.44437 5 + 220 0.14812 5 + 221 0.14812 5 + 222 0.44437 5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 -lineq- algorithm = 1 -bem- low level = 3 + -bem- high level = 4 -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -1366,7 +1285,7 @@ Forming initial guess at 2.0s - Starting SCF solution at 2.1s + Starting SCF solution at 2.0s COSMO solvation phase @@ -1374,25 +1293,25 @@ ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -40.1719343060 - (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) + sol phase energy = -40.1719423469 + (electrostatic) solvation energy = 40.1719423469 (25208.27 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171934306025 - One-electron energy = -79.635513628089 - Two-electron energy = 26.025810987434 - Nuclear repulsion energy = 13.422133685067 - COSMO energy = 0.015634649564 + Total SCF energy = -40.171942346892 + One-electron energy = -79.635912444115 + Two-electron energy = 26.025981426737 + Nuclear repulsion energy = 13.422128408898 + COSMO energy = 0.015860261588 - Time for solution = 0.1s + Time for solution = 0.2s Line search: - step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept - new step= 1.00 predicted energy= -40.171934 + step= 1.00 grad=-1.2D-06 hess= 5.8D-07 energy= -40.171942 mode=accept + new step= 1.00 predicted energy= -40.171942 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -1410,329 +1329,288 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00001346 -0.00000186 0.00002234 2.000 - 2 -1.25176892 -1.60578140 -0.32531467 1.300 - 3 -0.84511660 1.70302801 -0.79786925 1.300 - 4 0.27762890 0.25542878 2.02702763 1.300 - 5 1.81926913 -0.35267353 -0.90386606 1.300 + 1 -0.00011236 0.00005399 0.00004553 2.000 + 2 -1.25173292 -1.60587698 -0.32521237 1.300 + 3 -0.84495618 1.70307728 -0.79798762 1.300 + 4 0.27761384 0.25531204 2.02706315 1.300 + 5 1.81918667 -0.35256632 -0.90390869 1.300 number of segments per atom = 128 - number of points per atom = 128 + number of points per atom = 512 atom ( nspa, nppa ) ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 51, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface points = 289 - molecular surface = 55.386 angstrom**2 - molecular volume = 30.985 angstrom**3 - G(cav/disp) = 1.137 kcal/mol - Contributions to the molecular surface - 1 1.0946962217164633 - 2 1.4023536759743744 - 3 1.4023536759743744 - 4 1.4023536759743744 - 5 1.4023536759743744 - 6 1.4023536759743744 - 7 1.4023536759743744 - 8 1.4023536759743744 - 9 0.94624109192699579 - 10 1.4023536759743744 - 11 1.0469236027231457 - 12 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0.59249438463404180 - 281 0.57552426026234005 - 282 0.59249438463404180 - 283 0.59249438463404180 - 284 0.59249438463404180 - 285 0.59249438463404180 - 286 0.59249438463404180 - 287 0.59249438463404180 - 288 0.59249438463404180 - 289 0.59249438463404180 + 1 ( 89, 275 ) 275 + 2 ( 39, 139 ) 139 + 3 ( 42, 139 ) 139 + 4 ( 39, 131 ) 131 + 5 ( 39, 137 ) 137 + number of -cosmo- surface points = 248 + molecular surface = 49.646 angstrom**2 + molecular volume = 27.813 angstrom**3 + G(cav/disp) = 1.108 kcal/mol + SEGMENT SURFACES = + ------------------ + 1 0.35059 1 + 2 1.40235 1 + 3 1.40235 1 + 4 1.40235 1 + 5 1.05177 1 + 6 1.40235 1 + 7 1.40235 1 + 8 1.40235 1 + 9 0.35059 1 + 10 1.40235 1 + 11 0.35059 1 + 12 1.05177 1 + 13 0.35059 1 + 14 0.35059 1 + 15 1.40235 1 + 16 1.05177 1 + 17 1.40235 1 + 18 1.05177 1 + 19 1.40235 1 + 20 1.40235 1 + 21 1.40235 1 + 22 1.05177 1 + 23 1.40235 1 + 24 1.40235 1 + 25 1.05177 1 + 26 1.05177 1 + 27 1.05177 1 + 28 1.40235 1 + 29 1.05177 1 + 30 0.35059 1 + 31 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5 + 223 0.59249 5 + 224 0.14812 5 + 225 0.59249 5 + 226 0.59249 5 + 227 0.59249 5 + 228 0.59249 5 + 229 0.59249 5 + 230 0.59249 5 + 231 0.59249 5 + 232 0.14812 5 + 233 0.59249 5 + 234 0.59249 5 + 235 0.59249 5 + 236 0.59249 5 + 237 0.59249 5 + 238 0.44437 5 + 239 0.59249 5 + 240 0.44437 5 + 241 0.59249 5 + 242 0.59249 5 + 243 0.59249 5 + 244 0.59249 5 + 245 0.59249 5 + 246 0.59249 5 + 247 0.59249 5 + 248 0.59249 5 -lineq- algorithm = 1 -bem- low level = 3 + -bem- high level = 4 -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -1763,7 +1641,7 @@ The SCF is already converged - Total SCF energy = -40.171934306025 + Total SCF energy = -40.171942346892 NWChem Gradients Module ----------------------- @@ -1774,17 +1652,17 @@ atom coordinates gradient x y z x y z - 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 - 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 - 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 - 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 - 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + 1 C -0.000112 0.000054 0.000046 0.000017 -0.000004 -0.000006 + 2 H -1.251733 -1.605877 -0.325212 -0.000003 0.000002 -0.000008 + 3 H -0.844956 1.703077 -0.797988 -0.000013 0.000002 0.000018 + 4 H 0.277614 0.255312 2.027063 0.000004 -0.000008 -0.000000 + 5 H 1.819187 -0.352566 -0.903909 -0.000005 0.000008 -0.000003 no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 2.3 ok ok ok ok @@ -1795,7 +1673,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 2.3 ok ok ok ok @@ -1807,11 +1685,11 @@ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 - 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 - 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 - 4 H 1.0000 0.14691490 0.13516710 1.07265690 - 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + 1 C 6.0000 -0.00005946 0.00002857 0.00002410 + 2 H 1.0000 -0.66238858 -0.84979356 -0.17209498 + 3 H 1.0000 -0.44713158 0.90122975 -0.42227690 + 4 H 1.0000 0.14690693 0.13510532 1.07267570 + 5 H 1.0000 0.96267220 -0.18657008 -0.47832791 Atomic Mass ----------- @@ -1820,13 +1698,13 @@ H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.4221336851 + Effective nuclear repulsion energy (a.u.) 13.4221284089 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000682554 -0.0000092914 0.0001117155 + -0.0005627332 0.0002699432 0.0002276676 Final and change from initial internal coordinates @@ -1841,19 +1719,19 @@ Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.09109 0.00048 - 2 Stretch 1 3 1.09107 0.00047 + 1 Stretch 1 2 1.09110 0.00049 + 2 Stretch 1 3 1.09104 0.00043 3 Stretch 1 4 1.09107 0.00046 - 4 Stretch 1 5 1.09108 0.00047 - 5 Bend 2 1 3 109.47375 0.00253 - 6 Bend 2 1 4 109.47277 0.00155 - 7 Bend 2 1 5 109.46896 -0.00227 - 8 Bend 3 1 4 109.47013 -0.00109 - 9 Bend 3 1 5 109.46884 -0.00239 - 10 Bend 4 1 5 109.47288 0.00166 + 4 Stretch 1 5 1.09110 0.00049 + 5 Bend 2 1 3 109.48413 0.01291 + 6 Bend 2 1 4 109.46783 -0.00339 + 7 Bend 2 1 5 109.46630 -0.00492 + 8 Bend 3 1 4 109.47913 0.00790 + 9 Bend 3 1 5 109.45865 -0.01257 + 10 Bend 4 1 5 109.47129 0.00006 - Task times cpu: 0.4s wall: 0.8s + Task times cpu: 0.6s wall: 0.9s NWChem Input Module @@ -1875,7 +1753,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 31 current total bytes 0 0 - maximum total bytes 80120 26464952 + maximum total bytes 80104 26464968 maximum total K-bytes 81 26465 maximum total M-bytes 1 27 @@ -1933,4 +1811,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 0.9s wall: 2.9s + Total times cpu: 1.1s wall: 2.9s diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw index 9ba5934..aca0cae 100644 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -3,7 +3,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 2.3 ok ok ok ok @@ -15,11 +15,11 @@ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 - 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 - 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 - 4 H 1.0000 0.14691490 0.13516710 1.07265690 - 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + 1 C 6.0000 -0.00005946 0.00002857 0.00002410 + 2 H 1.0000 -0.66238858 -0.84979356 -0.17209498 + 3 H 1.0000 -0.44713158 0.90122975 -0.42227690 + 4 H 1.0000 0.14690693 0.13510532 1.07267570 + 5 H 1.0000 0.96267220 -0.18657008 -0.47832791 Atomic Mass ----------- @@ -28,13 +28,13 @@ H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.4221336851 + Effective nuclear repulsion energy (a.u.) 13.4221284089 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000682554 -0.0000092914 0.0001117155 + -0.0005627332 0.0002699432 0.0002276676 Final and change from initial internal coordinates @@ -49,15 +49,15 @@ Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.09109 0.00048 - 2 Stretch 1 3 1.09107 0.00047 + 1 Stretch 1 2 1.09110 0.00049 + 2 Stretch 1 3 1.09104 0.00043 3 Stretch 1 4 1.09107 0.00046 - 4 Stretch 1 5 1.09108 0.00047 - 5 Bend 2 1 3 109.47375 0.00253 - 6 Bend 2 1 4 109.47277 0.00155 - 7 Bend 2 1 5 109.46896 -0.00227 - 8 Bend 3 1 4 109.47013 -0.00109 - 9 Bend 3 1 5 109.46884 -0.00239 - 10 Bend 4 1 5 109.47288 0.00166 + 4 Stretch 1 5 1.09110 0.00049 + 5 Bend 2 1 3 109.48413 0.01291 + 6 Bend 2 1 4 109.46783 -0.00339 + 7 Bend 2 1 5 109.46630 -0.00492 + 8 Bend 3 1 4 109.47913 0.00790 + 9 Bend 3 1 5 109.45865 -0.01257 + 10 Bend 4 1 5 109.47129 0.00006 diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv index 006d93b..ec5faf0 100644 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv @@ -231,31 +231,31 @@ -1.999999999999979572e-02,0.000000000000000000e+00 -1.899999999999979483e-02,0.000000000000000000e+00 -1.799999999999979394e-02,0.000000000000000000e+00 --1.699999999999979305e-02,0.000000000000000000e+00 --1.599999999999979217e-02,0.000000000000000000e+00 +-1.699999999999979305e-02,2.032869693612046266e-02 +-1.599999999999979217e-02,2.114913349834542447e-02 -1.499999999999979128e-02,0.000000000000000000e+00 -1.399999999999979039e-02,0.000000000000000000e+00 -1.299999999999978950e-02,0.000000000000000000e+00 -1.199999999999978861e-02,0.000000000000000000e+00 -1.099999999999978773e-02,0.000000000000000000e+00 -9.999999999999786837e-03,0.000000000000000000e+00 --8.999999999999785949e-03,0.000000000000000000e+00 --7.999999999999785061e-03,0.000000000000000000e+00 --6.999999999999784173e-03,0.000000000000000000e+00 --5.999999999999783284e-03,2.265584763102677091e-01 --4.999999999999782396e-03,2.744304388495712566e+00 --3.999999999999781508e-03,5.295877039890211080e+00 --2.999999999999780620e-03,6.772180687932201515e+00 --1.999999999999779732e-03,7.085471376035323843e+00 --9.999999999997788436e-04,3.576432274346541096e+00 -2.220446049250313081e-16,1.959407524941916945e+00 -1.000000000000222933e-03,1.959671832079043385e+00 -2.000000000000223821e-03,9.253045836175610717e+00 -3.000000000000224709e-03,1.219337913892247549e+01 -4.000000000000225597e-03,4.316969530642357000e+00 -5.000000000000226485e-03,2.903801267071340862e-03 -6.000000000000227374e-03,0.000000000000000000e+00 -7.000000000000228262e-03,0.000000000000000000e+00 +-8.999999999999785949e-03,1.367583593517958558e-02 +-7.999999999999785061e-03,4.030842566725031939e-02 +-6.999999999999784173e-03,2.113352256802661644e-01 +-5.999999999999783284e-03,5.979651792605946703e-01 +-4.999999999999782396e-03,3.234418683090502622e+00 +-3.999999999999781508e-03,5.606621416824626003e+00 +-2.999999999999780620e-03,6.237402184866913224e+00 +-1.999999999999779732e-03,5.610153280622261818e+00 +-9.999999999997788436e-04,1.152351748476425630e+00 +2.220446049250313081e-16,6.369428860004943127e-01 +1.000000000000222933e-03,1.185340290149551334e+00 +2.000000000000223821e-03,7.191988687419411441e+00 +3.000000000000224709e-03,1.174859186972056335e+01 +4.000000000000225597e-03,5.810879136005524970e+00 +5.000000000000226485e-03,2.202545645179069811e-01 +6.000000000000227374e-03,1.918303437605531001e-02 +7.000000000000228262e-03,8.644638114453392919e-02 8.000000000000229150e-03,0.000000000000000000e+00 9.000000000000230038e-03,0.000000000000000000e+00 1.000000000000023093e-02,0.000000000000000000e+00 diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv index 7cb6569..fb736ba 100644 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv @@ -1,289 +1,248 @@ -1.964826357364134690e+00,2.640344225296613612e-01,2.640472293517511226e-01,3.979188340925918402e-06,3.065462075452736745e-01,1.298071299850686876e-05,1.094696221716463302e+00 -1.688820173347388875e+00,2.817010291346975226e-01,1.033697625056258396e+00,1.484520481223760083e-03,3.926990816987241395e-01,3.780300363326730140e-03,1.402353675974374436e+00 -1.688820173347388875e+00,1.033684818234168690e+00,2.817138359567872841e-01,1.095412081120026747e-03,3.926990816987241395e-01,2.789443958925320183e-03,1.402353675974374436e+00 -1.844066046669520675e+00,5.474449691289529074e-01,5.474577759510426134e-01,1.344083110116591449e-03,3.926990816987241395e-01,3.422679534422141175e-03,1.402353675974374436e+00 -2.640282820486365978e-01,1.964832497845159232e+00,2.640472293517511226e-01,8.368287555925056284e-04,3.926990816987241395e-01,2.130966927583789056e-03,1.402353675974374436e+00 -1.033678677753143926e+00,1.688826313828413639e+00,2.817138359567872841e-01,9.841011395154124902e-04,3.926990816987241395e-01,2.505992973699917425e-03,1.402353675974374436e+00 -2.816948886536727592e-01,1.688826313828413639e+00,1.033697625056258396e+00,1.347157361331630717e-03,3.926990816987241395e-01,3.430508050857017030e-03,1.402353675974374436e+00 -5.474388286479281440e-01,1.844072187150545217e+00,5.474577759510426134e-01,1.138111635054648652e-03,3.926990816987241395e-01,2.898177480149545168e-03,1.402353675974374436e+00 -1.354988764198873152e+00,5.726876639682336734e-01,1.355007711501987622e+00,3.494674050134269236e-05,2.649745311981621665e-01,1.318871679603336765e-04,9.462410919269957921e-01 -1.354988764198873152e+00,1.354994904679897916e+00,5.727004707903232683e-01,1.115955100017827642e-03,3.926990816987241395e-01,2.841756326983163605e-03,1.402353675974374436e+00 -5.726815234872087990e-01,1.354994904679897916e+00,1.355007711501987622e+00,4.971205620222627107e-05,2.931685098000996748e-01,1.695681989724033187e-04,1.046923602723145663e+00 -1.154693414536506424e+00,1.154699555017531187e+00,1.154712361839620893e+00,9.704975457036887953e-04,3.926990816987241395e-01,2.471351706516715027e-03,1.402353675974374436e+00 --1.033692925438634003e+00,2.817010291346975226e-01,1.688839120650503345e+00,2.541269703848035707e-04,3.498428349307035057e-01,7.264032445744980551e-04,1.249311262598662431e+00 --2.640425297341267297e-01,1.964832497845159232e+00,2.640472293517511226e-01,-8.979850063442384642e-05,1.053065019767770449e-01,-8.527346265307233098e-04,3.760562910214104160e-01 --2.817091363391628911e-01,1.688826313828413639e+00,1.033697625056258396e+00,1.568911217231503926e-03,3.926990816987241395e-01,3.995199607915459784e-03,1.402353675974374436e+00 --5.474530763334183314e-01,1.844072187150545217e+00,5.474577759510426134e-01,6.716582205855940605e-04,3.814503160797176884e-01,1.760801321358000963e-03,1.362183610519293708e+00 --1.964840605049624545e+00,2.640344225296613612e-01,2.640472293517511226e-01,9.183518253426387187e-04,3.926990816987241395e-01,2.338563720011933855e-03,1.402353675974374436e+00 --1.688834421032878952e+00,1.033684818234168690e+00,2.817138359567872841e-01,7.351061017609826888e-04,3.926990816987241395e-01,1.871932316676387566e-03,1.402353675974374436e+00 --1.688834421032878952e+00,2.817010291346975226e-01,1.033697625056258396e+00,9.797880556901214510e-04,3.926990816987241395e-01,2.495009795927680823e-03,1.402353675974374436e+00 --1.844080294355010530e+00,5.474449691289529074e-01,5.474577759510426134e-01,9.442857907721771259e-04,3.926990816987241395e-01,2.404604020685299683e-03,1.402353675974374436e+00 --5.726957711726989864e-01,1.354994904679897916e+00,1.355007711501987622e+00,1.110792044403755615e-03,3.926990816987241395e-01,2.828608713824157152e-03,1.402353675974374436e+00 --1.355003011884363007e+00,1.354994904679897916e+00,5.727004707903232683e-01,8.646565420608625556e-04,3.926990816987241395e-01,2.201829803931705260e-03,1.402353675974374436e+00 --1.355003011884363007e+00,5.726876639682336734e-01,1.355007711501987622e+00,1.142537527694821326e-03,3.926990816987241395e-01,2.909447923209985357e-03,1.402353675974374436e+00 --1.154707662221996500e+00,1.154699555017531187e+00,1.154712361839620893e+00,1.547101181107267583e-03,3.926990816987241395e-01,3.939660806984500267e-03,1.402353675974374436e+00 --1.033692925438634003e+00,-2.817029958581381277e-01,1.688839120650503345e+00,8.125110921206089116e-04,3.926990816987241395e-01,2.069042506047827877e-03,1.402353675974374436e+00 --2.817091363391628911e-01,-1.033686784957609239e+00,1.688839120650503345e+00,9.031080276573141699e-04,3.926990816987241395e-01,2.299745707962138740e-03,1.402353675974374436e+00 --5.474530763334183314e-01,-5.474469358523934570e-01,1.844084993972635145e+00,-1.632041738646275339e-05,9.460801912647602910e-03,-1.725056452629551880e-03,3.378513207231129828e-02 --1.964840605049624545e+00,-2.640363892531019663e-01,2.640472293517511226e-01,7.621013291994543177e-04,3.926990816987241395e-01,1.940675098863951092e-03,1.402353675974374436e+00 --1.688834421032878952e+00,-2.817029958581381277e-01,1.033697625056258396e+00,1.115537814945911314e-03,3.926990816987241395e-01,2.840693719273180550e-03,1.402353675974374436e+00 --1.844080294355010530e+00,-5.474469358523934570e-01,5.474577759510426134e-01,5.483245641357449443e-04,3.926990816987241395e-01,1.396297036814604870e-03,1.402353675974374436e+00 --2.640425297341267297e-01,-1.964834464568599781e+00,2.640472293517511226e-01,-5.938706098607224331e-05,4.735026846947462675e-02,-1.254207481935554203e-03,1.690908538907260616e-01 --2.817091363391628911e-01,-1.688828280551854188e+00,1.033697625056258396e+00,1.157059955110709267e-03,3.926990816987241395e-01,2.946428980952894502e-03,1.402353675974374436e+00 --5.474530763334183314e-01,-1.844074153873985766e+00,5.474577759510426134e-01,-4.379882260436344583e-06,2.210775160674458440e-03,-1.981152284658445166e-03,7.894820277942957154e-03 --1.355003011884363007e+00,-5.726896306916741120e-01,1.355007711501987622e+00,1.478840739435862946e-03,3.926990816987241395e-01,3.765837019630258967e-03,1.402353675974374436e+00 --5.726957711726989864e-01,-1.354996871403338465e+00,1.355007711501987622e+00,1.573700128062056978e-03,3.926990816987241395e-01,4.007394469206801077e-03,1.402353675974374436e+00 --1.154707662221996500e+00,-1.154701521740971737e+00,1.154712361839620893e+00,1.214184746766771563e-03,3.926990816987241395e-01,3.091896068395406320e-03,1.402353675974374436e+00 -2.816948886536727592e-01,-1.033686784957609239e+00,1.688839120650503345e+00,1.639387002768838994e-04,3.141715932872961581e-01,5.218126138061410842e-04,1.121926964604351706e+00 -2.640282820486365978e-01,-1.964834464568599781e+00,2.640472293517511226e-01,8.482122314582606418e-04,3.926990816987241395e-01,2.159954710841424305e-03,1.402353675974374436e+00 -2.816948886536727592e-01,-1.688828280551854188e+00,1.033697625056258396e+00,1.129870498281486868e-03,3.926990816987241395e-01,2.877191597683223523e-03,1.402353675974374436e+00 -1.033678677753143926e+00,-1.688828280551854188e+00,2.817138359567872841e-01,1.032057315436580355e-03,3.926990816987241395e-01,2.628112372894131528e-03,1.402353675974374436e+00 -5.474388286479281440e-01,-1.844074153873985766e+00,5.474577759510426134e-01,9.195001301612226903e-04,3.926990816987241395e-01,2.341487854220796264e-03,1.402353675974374436e+00 -1.964826357364134690e+00,-2.640363892531019663e-01,2.640472293517511226e-01,-2.679805750276853789e-05,1.966568441157305266e-02,-1.362681152708733381e-03,7.022742377146491688e-02 -1.688820173347388875e+00,-1.033686784957609239e+00,2.817138359567872841e-01,2.979235935676017677e-04,3.721210675011957791e-01,8.006093166618265125e-04,1.328868263863591581e+00 -1.688820173347388875e+00,-2.817029958581381277e-01,1.033697625056258396e+00,1.527143547687707372e-03,3.926990816987241395e-01,3.888839110806275451e-03,1.402353675974374436e+00 -1.844066046669520675e+00,-5.474469358523934570e-01,5.474577759510426134e-01,1.032130716902141193e-03,3.926990816987241395e-01,2.628299288191318639e-03,1.402353675974374436e+00 -5.726815234872087990e-01,-1.354996871403338465e+00,1.355007711501987622e+00,1.127063293723003798e-03,3.926990816987241395e-01,2.870043109975180511e-03,1.402353675974374436e+00 -1.354988764198873152e+00,-1.354996871403338465e+00,5.727004707903232683e-01,1.184516750124900170e-03,3.926990816987241395e-01,3.016347135320405007e-03,1.402353675974374436e+00 -1.354988764198873152e+00,-5.726896306916741120e-01,1.355007711501987622e+00,9.027205948399126545e-04,3.926990816987241395e-01,2.298759118394051552e-03,1.402353675974374436e+00 -1.154693414536506424e+00,-1.154701521740971737e+00,1.154712361839620893e+00,1.291814432093657365e-03,3.926990816987241395e-01,3.289578438802482230e-03,1.402353675974374436e+00 -2.640282820486365978e-01,2.640344225296613612e-01,-1.964821657746510075e+00,9.282099304245824750e-04,3.926990816987241395e-01,2.363667178464905032e-03,1.402353675974374436e+00 -1.033678677753143926e+00,2.817010291346975226e-01,-1.688815473729764260e+00,-3.781110028834917976e-05,1.958294181307648207e-01,-1.930818191120849397e-04,6.993194463089906776e-01 -2.816948886536727592e-01,1.033684818234168690e+00,-1.688815473729764260e+00,1.164338540717121256e-03,3.926990816987241395e-01,2.964963747000542299e-03,1.402353675974374436e+00 -5.474388286479281440e-01,5.474449691289529074e-01,-1.844061347051896060e+00,1.361740537309397451e-03,3.926990816987241395e-01,3.467643803542466360e-03,1.402353675974374436e+00 -1.688820173347388875e+00,1.033684818234168690e+00,-2.816901890360483662e-01,6.343166145413416460e-04,3.926990816987241395e-01,1.615273995033135066e-03,1.402353675974374436e+00 -2.640282820486365978e-01,1.964832497845159232e+00,-2.640235824310122603e-01,-1.270761539443389669e-04,1.482632860582545065e-01,-8.570979189980259226e-04,5.294577296092234375e-01 -1.033678677753143926e+00,1.688826313828413639e+00,-2.816901890360483662e-01,1.181385661856997667e-03,3.926990816987241395e-01,3.008373884518905118e-03,1.402353675974374436e+00 -2.816948886536727592e-01,1.688826313828413639e+00,-1.033673978135519533e+00,-6.697901312205461775e-06,3.437952013509383911e-03,-1.948224200304760761e-03,1.227714774150451271e-02 -5.474388286479281440e-01,1.844072187150545217e+00,-5.474341290303038621e-01,6.408891115245676394e-04,3.925888740230821794e-01,1.632468859743811066e-03,1.401960117276990880e+00 -1.354988764198873152e+00,5.726876639682336734e-01,-1.354984064581248537e+00,-3.452826438062049377e-07,1.515191888523667119e-04,-2.278804727120288184e-03,5.410847678803275187e-04 -1.354988764198873152e+00,1.354994904679897916e+00,-5.726768238695845170e-01,1.237619983697713045e-03,3.926990816987241395e-01,3.151573409196831328e-03,1.402353675974374436e+00 -5.726815234872087990e-01,1.354994904679897916e+00,-1.354984064581248537e+00,1.283691866183920378e-03,3.926990816987241395e-01,3.268894494560492438e-03,1.402353675974374436e+00 -1.154693414536506424e+00,1.154699555017531187e+00,-1.154688714918881809e+00,1.543922396280540807e-03,3.926990816987241395e-01,3.931566097893314168e-03,1.402353675974374436e+00 --2.640425297341267297e-01,2.640344225296613612e-01,-1.964821657746510075e+00,8.716729497327060927e-04,3.926990816987241395e-01,2.219696939351254068e-03,1.402353675974374436e+00 --2.817091363391628911e-01,1.033684818234168690e+00,-1.688815473729764260e+00,-1.013907387846208852e-04,1.266285230505105053e-01,-8.006943170629685601e-04,4.521985995356254673e-01 --1.033692925438634003e+00,2.817010291346975226e-01,-1.688815473729764260e+00,1.122612413573375462e-03,3.926990816987241395e-01,2.858709036744413578e-03,1.402353675974374436e+00 --5.474530763334183314e-01,5.474449691289529074e-01,-1.844061347051896060e+00,7.224417050358669179e-04,3.926990816987241395e-01,1.839682695235123847e-03,1.402353675974374436e+00 --1.964840605049624545e+00,2.640344225296613612e-01,-2.640235824310122603e-01,1.196164252372562513e-03,3.926990816987241395e-01,3.046007256238635660e-03,1.402353675974374436e+00 --1.688834421032878952e+00,1.033684818234168690e+00,-2.816901890360483662e-01,-4.420253532804615496e-05,3.378227737413810189e-02,-1.308453389287640104e-03,1.206386851058491305e-01 --1.688834421032878952e+00,2.817010291346975226e-01,-1.033673978135519533e+00,1.434218820310311556e-03,3.926990816987241395e-01,3.652208235645006650e-03,1.402353675974374436e+00 --1.844080294355010530e+00,5.474449691289529074e-01,-5.474341290303038621e-01,8.989029511123613212e-04,3.926990816987241395e-01,2.289037568470794152e-03,1.402353675974374436e+00 --1.355003011884363007e+00,5.726876639682336734e-01,-1.354984064581248537e+00,2.291643075946837090e-04,3.564590876466626201e-01,6.428909110092350830e-04,1.272938326551205535e+00 --2.640425297341267297e-01,-2.640363892531019663e-01,-1.964821657746510075e+00,7.339249469848355481e-04,3.926990816987241395e-01,1.868924530737500929e-03,1.402353675974374436e+00 --1.033692925438634003e+00,-2.817029958581381277e-01,-1.688815473729764260e+00,1.226430469791489489e-03,3.926990816987241395e-01,3.123079546013295734e-03,1.402353675974374436e+00 --2.817091363391628911e-01,-1.033686784957609239e+00,-1.688815473729764260e+00,1.196284329739326921e-03,3.926990816987241395e-01,3.046313030742219680e-03,1.402353675974374436e+00 --5.474530763334183314e-01,-5.474469358523934570e-01,-1.844061347051896060e+00,8.980399588143730570e-04,3.926990816987241395e-01,2.286839976629593315e-03,1.402353675974374436e+00 --1.964840605049624545e+00,-2.640363892531019663e-01,-2.640235824310122603e-01,8.661046982555203801e-04,3.926990816987241395e-01,2.205517503399688408e-03,1.402353675974374436e+00 --1.688834421032878952e+00,-2.817029958581381277e-01,-1.033673978135519533e+00,1.217867631316186909e-03,3.926990816987241395e-01,3.101274456889425817e-03,1.402353675974374436e+00 --1.844080294355010530e+00,-5.474469358523934570e-01,-5.474341290303038621e-01,-8.942875572541413075e-05,9.434880975732679032e-02,-9.478525055634781302e-04,3.369256673956312897e-01 --2.817091363391628911e-01,-1.688828280551854188e+00,-1.033673978135519533e+00,-5.062388788885094289e-05,4.607997811721552955e-02,-1.098609199858491259e-03,1.645545653480092740e-01 --1.355003011884363007e+00,-5.726896306916741120e-01,-1.354984064581248537e+00,7.503469535412587987e-04,3.926990816987241395e-01,1.910742827040577295e-03,1.402353675974374436e+00 --5.726957711726989864e-01,-1.354996871403338465e+00,-1.354984064581248537e+00,-9.637285402451059341e-05,1.486510960313905949e-01,-6.483157985203121584e-04,5.308426239640927635e-01 -2.640282820486365978e-01,-2.640363892531019663e-01,-1.964821657746510075e+00,8.444185625059876356e-04,3.926990816987241395e-01,2.150294212182088383e-03,1.402353675974374436e+00 -2.816948886536727592e-01,-1.033686784957609239e+00,-1.688815473729764260e+00,1.236675556282232965e-03,3.926990816987241395e-01,3.149168444531788916e-03,1.402353675974374436e+00 -5.474388286479281440e-01,-5.474469358523934570e-01,-1.844061347051896060e+00,7.250252672429758141e-04,3.926990816987241395e-01,1.846261682371872414e-03,1.402353675974374436e+00 -2.640282820486365978e-01,-1.964834464568599781e+00,-2.640235824310122603e-01,7.666467610198974408e-04,3.926990816987241395e-01,1.952249945947322728e-03,1.402353675974374436e+00 -2.816948886536727592e-01,-1.688828280551854188e+00,-1.033673978135519533e+00,1.449054982022496057e-03,3.926990816987241395e-01,3.689988211213084731e-03,1.402353675974374436e+00 -1.033678677753143926e+00,-1.688828280551854188e+00,-2.816901890360483662e-01,1.153126938343303209e-03,3.926990816987241395e-01,2.936413635996159080e-03,1.402353675974374436e+00 -5.474388286479281440e-01,-1.844074153873985766e+00,-5.474341290303038621e-01,1.326107057343482373e-03,3.926990816987241395e-01,3.376903891924203874e-03,1.402353675974374436e+00 -5.726815234872087990e-01,-1.354996871403338465e+00,-1.354984064581248537e+00,1.322071020894655981e-03,3.926990816987241395e-01,3.366626209502927326e-03,1.402353675974374436e+00 -1.354988764198873152e+00,-1.354996871403338465e+00,-5.726768238695845170e-01,-8.007653827633679655e-06,4.028115085250329880e-03,-1.987940676510248968e-03,1.438465802520613214e-02 --1.939549348439526977e+00,-6.781199765109495736e-01,-5.261120557930666934e-04,-2.617072957032001734e-04,1.428098396359616662e-01,-1.832557871154547003e-03,5.099831217136570061e-01 --1.760145335409142309e+00,-6.666366826388807620e-01,4.997466268022412450e-01,-5.800637657259636806e-05,2.478954905636447312e-02,-2.339952874524105220e-03,8.852507394353999193e-02 --1.861055149367177863e+00,-4.939031279784440454e-01,1.836907364767124129e-01,-2.995495125809010517e-05,1.495469068256091022e-02,-2.003047197293182646e-03,5.340416219215507465e-02 --1.334303378892673475e+00,-1.032849285451625354e+00,9.255885833187100786e-01,-9.080271220002676953e-06,9.371784298059626650e-03,-9.688946022672218633e-04,3.346724444572476281e-02 --8.455139339067079263e-01,-1.521638730437590903e+00,9.255885833187100786e-01,-3.676396345686372825e-05,4.874380198236914763e-02,-7.542284754513284978e-04,1.740672516860750918e-01 --1.018247488567144865e+00,-1.205582840112062071e+00,1.026498397276745633e+00,-8.290274757805881940e-08,4.329760520759930908e-05,-1.914719005371416692e-03,1.546185327480519749e-04 --1.939549348439526977e+00,-1.021365991579556542e+00,-5.261120557930666934e-04,-3.792614412814905556e-04,1.659153498462327403e-01,-2.285873137313593987e-03,5.924943846340418041e-01 --1.760145335409142309e+00,-1.032849285451625354e+00,4.997466268022412450e-01,-3.396043688509564206e-04,1.646647815065398202e-01,-2.062398320660139076e-03,5.880285246665590826e-01 --1.760145335409142309e+00,-1.521638730437590903e+00,1.095718181627570835e-02,-7.218324912184777287e-04,1.659153498462327403e-01,-4.350607052858331686e-03,5.924943846340418041e-01 --1.861055149367177863e+00,-1.205582840112062071e+00,1.836907364767124129e-01,-4.849656630938867815e-04,1.659153498462327403e-01,-2.922970439705210605e-03,5.924943846340418041e-01 --8.340306400346391147e-01,-2.126884699984444183e+00,-5.261120557930666934e-04,-5.099381471510974415e-04,1.659153498462327403e-01,-3.073483843560578712e-03,5.924943846340418041e-01 --1.334303378892673475e+00,-1.947480686954059514e+00,1.095718181627570835e-02,-7.924096188533389035e-04,1.659153498462327403e-01,-4.775987391086655882e-03,5.924943846340418041e-01 --8.455139339067079263e-01,-1.947480686954059514e+00,4.997466268022412450e-01,-4.267791339716599523e-04,1.659153498462327403e-01,-2.572270343685445319e-03,5.924943846340418041e-01 --1.018247488567144865e+00,-2.048390500912095291e+00,1.836907364767124129e-01,-5.981089767009602079e-04,1.659153498462327403e-01,-3.604904412131104772e-03,5.924943846340418041e-01 --1.543154927421767963e+00,-1.221990591155761585e+00,7.085981753313358444e-01,-3.091687541484860286e-04,1.628271509203339795e-01,-1.898754307257714173e-03,5.814662276616840986e-01 --1.543154927421767963e+00,-1.730490278966685613e+00,2.000984875204121494e-01,-7.502037461549160248e-04,1.659153498462327403e-01,-4.521605426201920699e-03,5.924943846340418041e-01 --1.034655239610844379e+00,-1.730490278966685613e+00,7.085981753313358444e-01,-3.822227185984266814e-04,1.659153498462327403e-01,-2.303721258778428701e-03,5.924943846340418041e-01 --1.412962954916642921e+00,-1.600298306461560349e+00,5.784062028262108024e-01,-5.699903352701202967e-04,1.659153498462327403e-01,-3.435428583300922673e-03,5.924943846340418041e-01 --4.907846249660322568e-01,-2.126884699984444183e+00,-5.261120557930666934e-04,-3.581521824054068417e-04,1.659153498462327403e-01,-2.158644047927666971e-03,5.924943846340418041e-01 --4.793013310939635008e-01,-1.947480686954059514e+00,4.997466268022412450e-01,-2.270158333463231351e-04,1.516838695498267109e-01,-1.496637935332672956e-03,5.416728532418875197e-01 -9.488113892002044553e-03,-1.947480686954059514e+00,1.095718181627570835e-02,-3.992688780453511213e-05,2.493302302273634266e-02,-1.601365697537996541e-03,8.903742870453883185e-02 --3.065677764335267841e-01,-2.048390500912095291e+00,1.836907364767124129e-01,-2.165329828140828228e-04,1.583700367739130366e-01,-1.367259787425587634e-03,5.655495863992884287e-01 --2.901600253898270476e-01,-1.730490278966685613e+00,7.085981753313358444e-01,-6.052993034374855954e-07,4.959981589575476356e-04,-1.220366028595063889e-03,1.771241324226653993e-03 --1.334303378892673475e+00,-6.666366826388807620e-01,-1.269886822498903056e+00,-9.908314923137770262e-05,3.540680638132898822e-02,-2.798420963592668145e-03,1.264399826670920546e-01 --1.939549348439526977e+00,-6.781199765109495736e-01,-3.437721271244000287e-01,-2.564289954576921935e-04,1.599875004960132907e-01,-1.602806435894547476e-03,5.713256533730907138e-01 --1.760145335409142309e+00,-6.666366826388807620e-01,-8.440448659824343336e-01,-2.508316382470531609e-04,1.489123086823531950e-01,-1.684425152403656780e-03,5.317754311397648870e-01 --1.861055149367177863e+00,-4.939031279784440454e-01,-5.279889756569055015e-01,-4.106438517428297679e-05,7.867053598638119871e-02,-5.219792220735817436e-04,2.809375434598436194e-01 --1.543154927421767963e+00,-4.774953769347443089e-01,-1.052896414511528933e+00,-2.143172443209290833e-05,1.131437491282409266e-02,-1.894203135146376631e-03,4.040436046276259935e-02 --8.340306400346391147e-01,-1.021365991579556542e+00,-1.449290835529287724e+00,-2.207552594217410772e-05,3.588009053757680589e-02,-6.152583678420394178e-04,1.281301108268613487e-01 --1.334303378892673475e+00,-1.032849285451625354e+00,-1.269886822498903056e+00,-3.689969966593977684e-04,1.656908306230664707e-01,-2.227021225446305756e-03,5.916926120488548158e-01 --8.455139339067079263e-01,-1.521638730437590903e+00,-1.269886822498903056e+00,-3.646831398402574612e-04,1.659153498462327403e-01,-2.198007237897150416e-03,5.924943846340418041e-01 --1.018247488567144865e+00,-1.205582840112062071e+00,-1.370796636456938611e+00,-2.845934809106373531e-04,1.623513179990818678e-01,-1.752948386364481474e-03,5.797669976981685291e-01 --1.939549348439526977e+00,-1.021365991579556542e+00,-3.437721271244000287e-01,-3.968871023817170467e-04,1.659153498462327403e-01,-2.392105991094522696e-03,5.924943846340418041e-01 --1.760145335409142309e+00,-1.032849285451625354e+00,-8.440448659824343336e-01,-4.835997312330311327e-04,1.659153498462327403e-01,-2.914737736328931565e-03,5.924943846340418041e-01 --1.760145335409142309e+00,-1.521638730437590903e+00,-3.552554209964687848e-01,-7.824504475769110444e-04,1.659153498462327403e-01,-4.715961773892961284e-03,5.924943846340418041e-01 --1.861055149367177863e+00,-1.205582840112062071e+00,-5.279889756569055015e-01,-5.860089159328771280e-04,1.659153498462327403e-01,-3.531975290266869700e-03,5.924943846340418041e-01 --8.340306400346391147e-01,-2.126884699984444183e+00,-3.437721271244000287e-01,-5.520663409657912283e-04,1.659153498462327403e-01,-3.327397624616625516e-03,5.924943846340418041e-01 --1.334303378892673475e+00,-1.947480686954059514e+00,-3.552554209964687848e-01,-8.529703621820084380e-04,1.659153498462327403e-01,-5.140997279471281635e-03,5.924943846340418041e-01 --8.455139339067079263e-01,-1.947480686954059514e+00,-8.440448659824343336e-01,-6.279252750988702138e-04,1.659153498462327403e-01,-3.784612307907735465e-03,5.924943846340418041e-01 --1.018247488567144865e+00,-2.048390500912095291e+00,-5.279889756569055015e-01,-7.119718894886817567e-04,1.659153498462327403e-01,-4.291175531067644225e-03,5.924943846340418041e-01 --1.543154927421767963e+00,-1.221990591155761585e+00,-1.052896414511528933e+00,-5.736171568025840535e-04,1.659153498462327403e-01,-3.457288052818511051e-03,5.924943846340418041e-01 --1.543154927421767963e+00,-1.730490278966685613e+00,-5.443967267006052380e-01,-8.847376342809066836e-04,1.659153498462327403e-01,-5.332464025184318474e-03,5.924943846340418041e-01 --1.034655239610844379e+00,-1.730490278966685613e+00,-1.052896414511528933e+00,-6.517186953945752802e-04,1.659153498462327403e-01,-3.928019294167634304e-03,5.924943846340418041e-01 --1.412962954916642921e+00,-1.600298306461560349e+00,-9.227044420064037800e-01,-8.488635269253882445e-04,1.659153498462327403e-01,-5.116244685691222378e-03,5.924943846340418041e-01 --4.793013310939635008e-01,-1.521638730437590903e+00,-1.269886822498903056e+00,-8.047625417670453869e-05,1.284866261612963023e-01,-6.263395388379043712e-04,4.588340052424026427e-01 --4.907846249660322568e-01,-2.126884699984444183e+00,-3.437721271244000287e-01,-3.940881097144285808e-04,1.659153498462327403e-01,-2.375235986782790742e-03,5.924943846340418041e-01 --4.793013310939635008e-01,-1.947480686954059514e+00,-8.440448659824343336e-01,-3.957867011182735948e-04,1.659153498462327403e-01,-2.385473685738428214e-03,5.924943846340418041e-01 -9.488113892002044553e-03,-1.947480686954059514e+00,-3.552554209964687848e-01,-1.018609986948200565e-04,5.806920511318119926e-02,-1.754131100921484847e-03,2.073688660006972884e-01 --3.065677764335267841e-01,-2.048390500912095291e+00,-5.279889756569055015e-01,-3.101749499420949582e-04,1.659153498462327403e-01,-1.869477117274316808e-03,5.924943846340418041e-01 --2.901600253898270476e-01,-1.730490278966685613e+00,-1.052896414511528933e+00,-9.559921002530376603e-05,1.355312652056184508e-01,-7.053664693550038868e-04,4.839908643238734487e-01 --2.755934701978529078e-01,2.178345390679178983e+00,-2.505912479581161589e-01,-3.787447798720276109e-04,1.659153498462327403e-01,-2.282759131225900462e-03,5.924943846340418041e-01 -2.246792686601813971e-01,1.998941377648793871e+00,-2.391079540860474029e-01,-9.321235357265122035e-05,1.140402572915212159e-01,-8.173635853378723431e-04,4.072450929348527260e-01 --2.641101763257841517e-01,1.998941377648793871e+00,2.496814908999181459e-01,-7.305842910634472668e-05,1.207590883908687684e-01,-6.049932148367315882e-04,4.312384708914877574e-01 --9.137662166534743502e-02,2.099851191606829648e+00,-6.637439942561068618e-02,-2.733396986054679014e-04,1.649141480920906788e-01,-1.657466638052368119e-03,5.889190287808028224e-01 --6.188394852664598211e-01,2.178345390679178983e+00,-2.505912479581161589e-01,-4.942399935357420088e-04,1.659153498462327403e-01,-2.978868404844967413e-03,5.924943846340418041e-01 --6.303227791385286327e-01,1.998941377648793871e+00,2.496814908999181459e-01,-3.481741998398769368e-04,1.656356314959043230e-01,-2.102048917225194258e-03,5.914954924157974636e-01 --1.119112224124494182e+00,1.998941377648793871e+00,-2.391079540860474029e-01,-6.627261200232594353e-04,1.659153498462327403e-01,-3.994362912397566787e-03,5.924943846340418041e-01 --8.030563337989653494e-01,2.099851191606829648e+00,-6.637439942561068618e-02,-4.845100727042754964e-04,1.659153498462327403e-01,-2.920224519029194100e-03,5.924943846340418041e-01 --1.724358193671347683e+00,1.072826682274290899e+00,-2.505912479581161589e-01,-1.367818099304083485e-04,1.354746750663131105e-01,-1.009648555078323075e-03,4.837887772969940992e-01 --1.544954180640963015e+00,1.573099421132325260e+00,-2.391079540860474029e-01,-5.066653360210506126e-04,1.659153498462327403e-01,-3.053758054879302224e-03,5.924943846340418041e-01 --1.544954180640963015e+00,1.084309976146359711e+00,2.496814908999181459e-01,-5.623376820458919491e-06,2.144181108805337781e-03,-2.622622127098241020e-03,7.657008635927617726e-03 --1.645863994598998570e+00,1.257043530806796428e+00,-6.637439942561068618e-02,-3.121725157632720352e-04,1.547382295939783714e-01,-2.017423338643524206e-03,5.525801693912830714e-01 --8.194640848426650859e-01,1.781950969661419748e+00,4.585330394290127454e-01,-9.788599318926039644e-05,1.005070882506750585e-01,-9.739212914528238858e-04,3.589172759460337869e-01 --1.327963772653588670e+00,1.781950969661419748e+00,-4.996664838191095664e-02,-5.274336671432742216e-04,1.659153498462327403e-01,-3.178932314774310548e-03,5.924943846340418041e-01 --1.327963772653588670e+00,1.273451281850496164e+00,4.585330394290127454e-01,-2.394221235748892680e-06,8.816414371629899011e-04,-2.715640548217870039e-03,3.148398272154315312e-03 --1.197771800148463628e+00,1.651758997156294706e+00,3.283410669238876478e-01,-2.938484811692859298e-04,1.514709997912671302e-01,-1.939965284273692352e-03,5.409126816440102958e-01 --1.724358193671347683e+00,7.295806672056839304e-01,-2.505912479581161589e-01,-2.325681571822531234e-07,2.697638427009253835e-04,-8.621176020245627149e-04,9.633440313131365297e-04 --2.755934701978529078e-01,1.072826682274290899e+00,-1.699355971431610879e+00,-6.835154944063338161e-05,1.171972210271618187e-01,-5.832181756664018201e-04,4.185188134651948166e-01 -2.246792686601813971e-01,1.084309976146359711e+00,-1.519951958401226211e+00,-3.982707098750751739e-08,1.764327164632855643e-05,-2.257351798797206655e-03,6.300525772154788964e-05 --2.641101763257841517e-01,1.573099421132325260e+00,-1.519951958401226211e+00,-4.699342411699736709e-04,1.659153498462327403e-01,-2.832373506161424848e-03,5.924943846340418041e-01 --9.137662166534743502e-02,1.257043530806796428e+00,-1.620861772359261765e+00,-2.278441394020436965e-04,1.416205722087653662e-01,-1.608835043161488355e-03,5.057361712470785919e-01 --2.755934701978529078e-01,2.178345390679178983e+00,-5.938372630267231278e-01,-4.918521864223817427e-04,1.659153498462327403e-01,-2.964476685720888235e-03,5.924943846340418041e-01 -2.246792686601813971e-01,1.998941377648793871e+00,-6.053205568987919394e-01,-3.582254928131651606e-04,1.645957500629169068e-01,-2.176395761593073134e-03,5.877820089418376304e-01 --2.641101763257841517e-01,1.998941377648793871e+00,-1.094110001884757599e+00,-6.432490232696284459e-04,1.659153498462327403e-01,-3.876971141403008549e-03,5.924943846340418041e-01 --9.137662166534743502e-02,2.099851191606829648e+00,-7.780541115592286561e-01,-4.760493222798325226e-04,1.659153498462327403e-01,-2.869230138869165257e-03,5.924943846340418041e-01 -4.335308171892759965e-01,1.781950969661419748e+00,-7.944618626029283925e-01,-9.847548925748895532e-05,8.124508556499605849e-02,-1.212079334678139607e-03,2.901314255792795671e-01 --7.496887062164769855e-02,1.781950969661419748e+00,-1.302961550413852088e+00,-4.899903849552999938e-04,1.659153498462327403e-01,-2.953255291987233119e-03,5.924943846340418041e-01 -3.033388446841508990e-01,1.651758997156294706e+00,-1.172769577908727046e+00,-2.195505081062391276e-04,1.373928718448300668e-01,-1.597975973267353822e-03,4.906387813559778266e-01 --6.188394852664598211e-01,1.072826682274290899e+00,-1.699355971431610879e+00,-2.840478589657435306e-04,1.649026869869972267e-01,-1.722518075088376411e-03,5.888781004374284977e-01 --6.303227791385286327e-01,1.573099421132325260e+00,-1.519951958401226211e+00,-6.198353327583147219e-04,1.659153498462327403e-01,-3.735852851063910327e-03,5.924943846340418041e-01 --1.119112224124494182e+00,1.084309976146359711e+00,-1.519951958401226211e+00,-4.505175696073389401e-04,1.659153498462327403e-01,-2.715345928058315612e-03,5.924943846340418041e-01 --8.030563337989653494e-01,1.257043530806796428e+00,-1.620861772359261765e+00,-4.647960651109926743e-04,1.659153498462327403e-01,-2.801404846156531087e-03,5.924943846340418041e-01 --6.188394852664598211e-01,2.178345390679178983e+00,-5.938372630267231278e-01,-6.048729796494372061e-04,1.659153498462327403e-01,-3.645672207002078214e-03,5.924943846340418041e-01 --6.303227791385286327e-01,1.998941377648793871e+00,-1.094110001884757599e+00,-8.027978566217251104e-04,1.659153498462327403e-01,-4.838599064919208749e-03,5.924943846340418041e-01 --1.119112224124494182e+00,1.998941377648793871e+00,-6.053205568987919394e-01,-8.142651690720745889e-04,1.659153498462327403e-01,-4.907714505178214885e-03,5.924943846340418041e-01 --8.030563337989653494e-01,2.099851191606829648e+00,-7.780541115592286561e-01,-7.745592865051465067e-04,1.659153498462327403e-01,-4.668400405526032526e-03,5.924943846340418041e-01 --1.724358193671347683e+00,1.072826682274290899e+00,-5.938372630267231278e-01,-2.832865610696802430e-04,1.658394614054915783e-01,-1.708197546403147828e-03,5.922233821316245095e-01 --1.544954180640963015e+00,1.573099421132325260e+00,-6.053205568987919394e-01,-6.411430262264465217e-04,1.659153498462327403e-01,-3.864277939447109244e-03,5.924943846340418041e-01 --1.544954180640963015e+00,1.084309976146359711e+00,-1.094110001884757599e+00,-4.432177237043727239e-04,1.659153498462327403e-01,-2.671348516669124623e-03,5.924943846340418041e-01 --1.645863994598998570e+00,1.257043530806796428e+00,-7.780541115592286561e-01,-4.724124015008900057e-04,1.659153498462327403e-01,-2.847309799477342092e-03,5.924943846340418041e-01 --8.194640848426650859e-01,1.781950969661419748e+00,-1.302961550413852088e+00,-8.306375974183057530e-04,1.659153498462327403e-01,-5.006393912245763779e-03,5.924943846340418041e-01 --1.327963772653588670e+00,1.781950969661419748e+00,-7.944618626029283925e-01,-8.422047110515863601e-04,1.659153498462327403e-01,-5.076110871188989002e-03,5.924943846340418041e-01 --1.327963772653588670e+00,1.273451281850496164e+00,-1.302961550413852088e+00,-6.213804990057200358e-04,1.659153498462327403e-01,-3.745165830537101719e-03,5.924943846340418041e-01 --1.197771800148463628e+00,1.651758997156294706e+00,-1.172769577908727046e+00,-9.209302382325556787e-04,1.659153498462327403e-01,-5.550602997769987258e-03,5.924943846340418041e-01 --6.188394852664598211e-01,7.295806672056839304e-01,-1.699355971431610879e+00,-5.204401680824473586e-05,2.719130498784256764e-02,-1.913994816781099595e-03,9.710189883636098640e-02 --1.119112224124494182e+00,7.180973733336152298e-01,-1.519951958401226211e+00,-1.725291129795682339e-04,1.068235227869440973e-01,-1.615085408891370460e-03,3.814736698970236373e-01 --8.030563337989653494e-01,5.453638186731785131e-01,-1.620861772359261765e+00,-5.097207279015543183e-07,2.858204380131457709e-04,-1.783359970493470078e-03,1.020683165803397581e-03 --1.724358193671347683e+00,7.295806672056839304e-01,-5.938372630267231278e-01,-7.869111117743989015e-05,4.085254965131306093e-02,-1.926222765753633683e-03,1.458870821103594451e-01 --1.544954180640963015e+00,7.180973733336152298e-01,-1.094110001884757599e+00,-1.618409424520230345e-04,1.129649683486251555e-01,-1.432664876712575310e-03,4.034051669658845762e-01 --1.645863994598998570e+00,5.453638186731785131e-01,-7.780541115592286561e-01,-1.876672191546196692e-06,1.491521212099118643e-03,-1.258226954013633592e-03,5.326318170984787118e-03 --1.327963772653588670e+00,5.289560676294787767e-01,-1.302961550413852088e+00,-1.767433661347808240e-05,1.492561735321279448e-02,-1.184161177070080584e-03,5.330033946329159472e-02 -3.185379077188894570e-01,3.067901067227850054e-01,2.349798620679080408e+00,-6.918524478610146205e-04,1.659153498462327403e-01,-4.169912238392714000e-03,5.924943846340418041e-01 -8.188106465769237063e-01,3.182734005948538170e-01,2.170394607648695295e+00,-7.471767632120114968e-04,1.659153498462327403e-01,-4.503361285766995133e-03,5.924943846340418041e-01 -3.300212015909582131e-01,8.070628455808194213e-01,2.170394607648695295e+00,-7.420540989830554969e-04,1.659153498462327403e-01,-4.472486118196884047e-03,5.924943846340418041e-01 -5.027547562513949853e-01,4.910069552552904781e-01,2.271304421606731072e+00,-7.511780357024225958e-04,1.659153498462327403e-01,-4.527477634821614784e-03,5.924943846340418041e-01 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-8.188106465769237063e-01,1.232904802097287922e+00,1.255763206146261357e+00,-2.158064998360359848e-05,1.970579107160681451e-02,-1.095142534759651612e-03,7.037064723378141928e-02 -3.300212015909582131e-01,1.232904802097287922e+00,1.744552651132226906e+00,-3.943749092955854034e-04,1.659153498462327403e-01,-2.376964576581279322e-03,5.924943846340418041e-01 -5.027547562513949853e-01,1.333814616055323699e+00,1.428496760806698074e+00,-1.366839485675007979e-04,1.050718258699879504e-01,-1.300862028767145852e-03,3.752182475515977722e-01 -1.027662195106018306e+00,5.074147062989902146e-01,1.953404199661321394e+00,-6.170677994638872413e-04,1.659153498462327403e-01,-3.719172457736877237e-03,5.924943846340418041e-01 -1.027662195106018306e+00,1.015914394109914021e+00,1.444904511850397588e+00,-2.984231365872121069e-04,1.328786701684691041e-01,-2.245831751693923902e-03,4.745182768527582140e-01 -5.191625072950947217e-01,1.015914394109914021e+00,1.953404199661321394e+00,-6.152625135096338954e-04,1.659153498462327403e-01,-3.708291692600158927e-03,5.924943846340418041e-01 -8.974702226008932637e-01,8.857224216047888676e-01,1.823212227156196352e+00,-5.894856468295226132e-04,1.659153498462327403e-01,-3.552930138024281391e-03,5.924943846340418041e-01 --2.470810734971750494e-02,3.067901067227850054e-01,2.349798620679080408e+00,-6.548736713156633671e-04,1.659153498462327403e-01,-3.947034870026119163e-03,5.924943846340418041e-01 --3.619140122178628183e-02,8.070628455808194213e-01,2.170394607648695295e+00,-6.888955298979086705e-04,1.659153498462327403e-01,-4.152090391494001054e-03,5.924943846340418041e-01 --5.249808462077518723e-01,3.182734005948538170e-01,2.170394607648695295e+00,-5.688016464395835754e-04,1.659153498462327403e-01,-3.428264153779251797e-03,5.924943846340418041e-01 --2.089249558822229846e-01,4.910069552552904781e-01,2.271304421606731072e+00,-6.537034017882317532e-04,1.659153498462327403e-01,-3.939981456773420689e-03,5.924943846340418041e-01 --2.470810734971750494e-02,1.412308815127672812e+00,1.244279912274192323e+00,-2.532211249694901495e-08,4.115174509929886925e-05,-6.153350832594568949e-04,1.469555282969476837e-04 --3.619140122178628183e-02,1.232904802097287922e+00,1.744552651132226906e+00,-3.513374708542844503e-04,1.659153498462327403e-01,-2.117570623693934648e-03,5.924943846340418041e-01 --2.089249558822229846e-01,1.333814616055323699e+00,1.428496760806698074e+00,-4.319693402221650130e-05,4.218167276811275040e-02,-1.024068776496489227e-03,1.506334662388982004e-01 --9.508228027242205949e-01,3.182734005948538170e-01,1.744552651132226906e+00,-2.035749014422770650e-04,9.798906946821277220e-02,-2.077526631766983892e-03,3.499252689352621570e-01 --2.253327069259227211e-01,1.015914394109914021e+00,1.953404199661321394e+00,-5.025851748950780750e-04,1.659153498462327403e-01,-3.029166230616182637e-03,5.924943846340418041e-01 --7.338323947368464717e-01,1.015914394109914021e+00,1.444904511850397588e+00,-3.445516171435361156e-06,4.469858692055407069e-03,-7.708333548797232206e-04,1.596215285448240873e-02 --7.338323947368464717e-01,5.074147062989902146e-01,1.953404199661321394e+00,-4.032081769371704877e-04,1.659153498462327403e-01,-2.430204181293993317e-03,5.924943846340418041e-01 --6.036404222317213186e-01,8.857224216047888676e-01,1.823212227156196352e+00,-3.720461156955420226e-04,1.658134340771663384e-01,-2.243763406542795703e-03,5.921304368683077968e-01 --2.470810734971750494e-02,-3.645590834582192186e-02,2.349798620679080408e+00,-6.201977921597449841e-04,1.659153498462327403e-01,-3.738037455452631382e-03,5.924943846340418041e-01 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+1.843419490430653340e+00,-5.588176837693962229e-01,-1.359075209138904006e+00,-8.557133280923077956e-04,1.659141220234721104e-01,-5.157567768530569967e-03,5.000000000000000000e+00 +1.713227517925528298e+00,-9.371253990751948759e-01,-1.228883236633778964e+00,-8.227054342107367746e-04,1.659141220234721104e-01,-4.958622112313908377e-03,5.000000000000000000e+00 diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/job.log b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/job.log index ee7d474..2d2cbb2 100644 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/job.log +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/job.log @@ -18,3 +18,55 @@ Given charge was None, calculated charge: 0 SP-NoInitXYZ-Mol_Methane_0 finished successfully. Wall clock time for this job: 6.8 s So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +NaN value encountered in sigma matrix, segment number 1... +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : ValueError +Exception message : NaN value encountered in sigma matrix... +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 105, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 215, in generateSP + sigmaMatrix,avgSigmaMatrix=getSigmaMatrix(segmentCoordinates, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 593, in getSigmaMatrix + raise ValueError('NaN value encountered in sigma matrix...') + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 4.35 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 4.41 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz deleted file mode 100644 index 3d8171e..0000000 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz +++ /dev/null @@ -1,498 +0,0 @@ - 248 - cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q - Bq 1.96477402279237 0.264063977719035 0.264059502637862 - -3.531907506237886E-005 - Bq 1.68876783877563 0.281730584324071 1.03370989834237 - -1.511629944619050E-003 - Bq 1.68876783877563 1.03371437342354 0.281726109242898 - -1.125318572024997E-003 - Bq 1.84401371209776 0.547474524318326 0.547470049237153 - -1.368490603622999E-003 - Bq 0.263975947476874 1.96486205303453 0.264059502637862 - -6.948315409591038E-004 - Bq 1.03362634318138 1.68885586901779 0.281726109242898 - -1.005711919206079E-003 - Bq 0.281642554081910 1.68885586901779 1.03370989834237 - -1.366815615793854E-003 - Bq 0.547386494076165 1.84410174233992 0.547470049237153 - -1.193913477818470E-003 - Bq 1.35493642962711 0.572717219157607 1.35501998478810 - -1.176514904305814E-004 - Bq 1.35493642962711 1.35502445986927 0.572712744076434 - -1.149184987389210E-003 - Bq 0.572629188915446 1.35502445986927 1.35501998478810 - -7.772625731264360E-005 - Bq 1.15464107996474 1.15472911020690 1.15472463512573 - -8.060147700049980E-004 - Bq -1.03374526001040 0.281730584324071 1.68885139393661 - -1.668284145589088E-004 - Bq -0.264094864305889 1.96486205303453 0.264059502637862 - -6.924931164607392E-006 - Bq -0.281761470910926 1.68885586901779 1.03370989834237 - -1.594199325334306E-003 - Bq -0.547505410905181 1.84410174233992 0.547470049237153 - -5.811963146002685E-004 - Bq -1.96489293962139 0.264063977719035 0.264059502637862 - -9.663733085025078E-004 - Bq -1.68888675560464 1.03371437342354 0.281726109242898 - -6.438033402954568E-004 - Bq -1.68888675560464 0.281730584324071 1.03370989834237 - -1.005673123303227E-003 - Bq -1.84413262892677 0.547474524318326 0.547470049237153 - -9.828518115570228E-004 - Bq -0.572748105744462 1.35502445986927 1.35501998478810 - -1.137657352636393E-003 - Bq -1.35505534645613 1.35502445986927 0.572712744076434 - -7.609789373396042E-004 - Bq -1.35505534645613 0.572717219157607 1.35501998478810 - -1.182301126648772E-003 - Bq -1.15475999679376 1.15472911020690 1.15472463512573 - -1.581702291151940E-003 - Bq -1.03374526001040 -0.281673440668765 1.68885139393661 - -7.088776311390127E-004 - Bq -0.281761470910926 -1.03365722976824 1.68885139393661 - -7.693285187534288E-004 - Bq -1.96489293962139 -0.264006834063729 0.264059502637862 - -6.769268099045406E-004 - Bq -1.68888675560464 -0.281673440668765 1.03370989834237 - -1.157466406564250E-003 - Bq -1.84413262892677 -0.547417380663020 0.547470049237153 - -4.622255200054382E-004 - Bq -0.264094864305889 -1.96480490937923 0.264059502637862 - 4.139743131807080E-004 - Bq -0.281761470910926 -1.68879872536248 1.03370989834237 - -1.235258780262941E-003 - Bq -0.547505410905181 -1.84404459868461 0.547470049237153 - 6.607796645733410E-004 - Bq -1.35505534645613 -0.572660075502301 1.35501998478810 - -1.546966076516249E-003 - Bq -0.572748105744462 -1.35496731621397 1.35501998478810 - -1.648906480240658E-003 - Bq -1.15475999679376 -1.15467196655160 1.15472463512573 - -1.048517498844964E-003 - Bq 0.281642554081910 -1.03365722976824 1.68885139393661 - -1.396097240644809E-004 - Bq 0.263975947476874 -1.96480490937923 0.264059502637862 - -8.805381017427671E-004 - Bq 0.281642554081910 -1.68879872536248 1.03370989834237 - -1.149859107042628E-003 - Bq 1.03362634318138 -1.68879872536248 0.281726109242898 - -1.047450373560493E-003 - Bq 0.547386494076165 -1.84404459868461 0.547470049237153 - -9.346779717366999E-004 - Bq 1.96477402279237 -0.264006834063729 0.264059502637862 - 3.489727888799643E-004 - Bq 1.68876783877563 -1.03365722976824 0.281726109242898 - -6.177263718541159E-004 - Bq 1.68876783877563 -0.281673440668765 1.03370989834237 - -1.584779017027207E-003 - Bq 1.84401371209776 -0.547417380663020 0.547470049237153 - -1.128481629378036E-003 - Bq 0.572629188915446 -1.35496731621397 1.35501998478810 - -1.156265502155862E-003 - Bq 1.35493642962711 -1.35496731621397 0.572712744076434 - -1.191394952099079E-003 - Bq 1.35493642962711 -0.572660075502301 1.35501998478810 - -7.760076938479327E-004 - Bq 1.15464107996474 -1.15467196655160 1.15472463512573 - -1.327645557363435E-003 - Bq 0.263975947476874 0.264063977719035 -1.96480938446040 - -9.473623898710315E-004 - Bq 1.03362634318138 0.281730584324071 -1.68880320044365 - -2.395572713191629E-006 - Bq 0.281642554081910 1.03371437342354 -1.68880320044365 - -1.020705670714925E-003 - Bq 0.547386494076165 0.547474524318326 -1.84404907376579 - -1.419592671858885E-003 - Bq 1.68876783877563 1.03371437342354 -0.281677915749938 - -5.351710089875478E-004 - Bq 0.263975947476874 1.96486205303453 -0.264011309144901 - -8.568978280686611E-005 - Bq 1.03362634318138 1.68885586901779 -0.281677915749938 - -1.219528129121905E-003 - Bq 0.281642554081910 1.68885586901779 -1.03366170484941 - 5.634261164741416E-004 - Bq 0.547386494076165 1.84410174233992 -0.547421855744193 - -5.507173068621390E-004 - Bq 1.35493642962711 0.572717219157607 -1.35497179129514 - 6.582083764493998E-004 - Bq 1.35493642962711 1.35502445986927 -0.572664550583474 - -1.277607184279314E-003 - Bq 0.572629188915446 1.35502445986927 -1.35497179129514 - -1.136215475016397E-003 - Bq 1.15464107996474 1.15472911020690 -1.15467644163277 - -1.630604069180239E-003 - Bq -0.264094864305889 0.264063977719035 -1.96480938446040 - -8.878300153248100E-004 - Bq -0.281761470910926 1.03371437342354 -1.68880320044365 - -1.007262360464911E-005 - Bq -1.03374526001040 0.281730584324071 -1.68880320044365 - -1.164078425190798E-003 - Bq -0.547505410905181 0.547474524318326 -1.84404907376579 - -7.212485071195207E-004 - Bq -1.96489293962139 0.264063977719035 -0.264011309144901 - -1.292401065377979E-003 - Bq -1.68888675560464 1.03371437342354 -0.281677915749938 - -6.754970317671000E-004 - Bq -1.68888675560464 0.281730584324071 -1.03366170484941 - -1.531744992166503E-003 - Bq -1.84413262892677 0.547474524318326 -0.547421855744193 - -7.147857751561570E-004 - Bq -1.35505534645613 0.572717219157607 -1.35497179129514 - -1.261346384361858E-004 - Bq -0.264094864305889 -0.264006834063729 -1.96480938446040 - -7.457792635877716E-004 - Bq -1.03374526001040 -0.281673440668765 -1.68880320044365 - -1.271115127066694E-003 - Bq -0.281761470910926 -1.03365722976824 -1.68880320044365 - -1.219704134905686E-003 - Bq -0.547505410905181 -0.547417380663020 -1.84404907376579 - -9.143721695573925E-004 - Bq -1.96489293962139 -0.264006834063729 -0.264011309144901 - -7.652997564556729E-004 - Bq -1.68888675560464 -0.281673440668765 -1.03366170484941 - -1.046784698909703E-003 - Bq -1.84413262892677 -0.547417380663020 -0.547421855744193 - -2.718595795866852E-004 - Bq -0.281761470910926 -1.68879872536248 -1.03366170484941 - -1.032356555076088E-004 - Bq -1.35505534645613 -0.572660075502301 -1.35497179129514 - -5.964702669264688E-004 - Bq -0.572748105744462 -1.35496731621397 -1.35497179129514 - 1.820627748727946E-004 - Bq 0.263975947476874 -0.264006834063729 -1.96480938446040 - -8.540106656160368E-004 - Bq 0.281642554081910 -1.03365722976824 -1.68880320044365 - -1.246349081057821E-003 - Bq 0.547386494076165 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5.051383713261144E-004 - Bq -0.834011587944098 -2.12693527838804 -4.719769930438427E-004 - 5.236649433863448E-004 - Bq -1.33428432680213 -1.94753126535765 1.101131687902490E-002 - 8.198054904440116E-004 - Bq -0.845494881816167 -1.94753126535765 0.499800761864991 - 3.629532030765825E-004 - Bq -1.01822843647660 -2.04844107931569 0.183744871539462 - 6.156011996778198E-004 - Bq -1.54313587533123 -1.22204116955936 0.708652310394085 - 2.426688783818895E-004 - Bq -1.54313587533123 -1.73054085737028 0.200152622583161 - 7.755891101956548E-004 - Bq -1.03463618752030 -1.73054085737028 0.708652310394085 - 3.467676255044447E-004 - Bq -1.41294390282610 -1.60034888486515 0.578460337888960 - 5.809629199133581E-004 - Bq -0.490765572875491 -2.12693527838804 -4.719769930438427E-004 - 4.054615372998255E-004 - Bq -0.479282279003422 -1.94753126535765 0.499800761864990 - -2.766233415552773E-004 - Bq -0.306548724342986 -2.04844107931569 0.183744871539462 - -8.913108879160699E-005 - Bq -1.93953029634899 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Bq -0.845494881816167 -1.94753126535765 -0.843990730919685 - 6.520108785354022E-004 - Bq -1.01822843647660 -2.04844107931569 -0.527934840594156 - 7.343575444643119E-004 - Bq -1.54313587533123 -1.22204116955936 -1.05284227944878 - 5.884934607963514E-004 - Bq -1.54313587533123 -1.73054085737028 -0.544342591637856 - 9.144405133400257E-004 - Bq -1.03463618752030 -1.73054085737028 -1.05284227944878 - 6.756747883163612E-004 - Bq -1.41294390282610 -1.60034888486515 -0.922650306943655 - 8.773663698931101E-004 - Bq -0.479282279003422 -1.52168930884119 -1.26983268743615 - 2.249643544665648E-005 - Bq -0.490765572875491 -2.12693527838804 -0.343717992061651 - 4.079520712244496E-004 - Bq -0.479282279003422 -1.94753126535765 -0.843990730919685 - 4.105842575566829E-004 - Bq -0.306548724342986 -2.04844107931569 -0.527934840594156 - 3.179669603698421E-004 - Bq -0.290140973299286 -1.73054085737028 -1.05284227944878 - 1.865680654795018E-004 - Bq -0.275508576626146 2.17837146205991 -0.250653892415807 - 4.106422163418950E-004 - Bq 0.224764162231889 1.99896744902953 -0.239170598543739 - 1.734217714453104E-004 - Bq -0.264025282754077 1.99896744902953 0.249618846442227 - 7.517255285816905E-005 - Bq -9.129172809364004E-002 2.09987726298756 -6.643704388330200E-002 - 2.203231207006141E-004 - Bq -0.618754591694753 2.17837146205991 -0.250653892415807 - 5.139437966469700E-004 - Bq -0.630237885566821 1.99896744902953 0.249618846442227 - 2.822084790382422E-004 - Bq -1.11902733055279 1.99896744902953 -0.239170598543739 - 6.873265392876998E-004 - Bq -0.802971440227258 2.09987726298756 -6.643704388330200E-002 - 5.089293906826407E-004 - Bq -1.72427330009964 1.07285275365503 -0.250653892415807 - 6.839733132673331E-004 - Bq -1.54486928706926 1.57312549251306 -0.239170598543739 - 5.251167388760913E-004 - Bq -1.64577910102729 1.25706960218753 -6.643704388330200E-002 - 2.443151693110462E-004 - Bq -0.819379191270958 1.78197704104216 0.458470394971321 - 5.349639968312350E-005 - Bq -1.32787887908188 1.78197704104216 -5.002929283960227E-002 - 5.407414963469227E-004 - Bq -1.19768690657676 1.65178506853703 0.328278422466196 - 2.351560858983720E-004 - Bq -0.275508576626146 1.07285275365503 -1.69941861588930 - 7.722484106782029E-005 - Bq -0.264025282754077 1.57312549251306 -1.52001460285892 - 4.752722308894522E-004 - Bq -9.129172809364004E-002 1.25706960218753 -1.62092441681695 - 1.927606287107503E-004 - Bq -0.275508576626146 2.17837146205991 -0.593899907484414 - 5.106979269645685E-004 - Bq 0.224764162231889 1.99896744902953 -0.605383201356483 - 2.746382656675719E-004 - Bq -0.264025282754077 1.99896744902953 -1.09417264634245 - 6.538950402669198E-004 - Bq -9.129172809364004E-002 2.09987726298756 -0.778116756016920 - 4.806862766292032E-004 - Bq 0.433615710760983 1.78197704104216 -0.794524507060620 - 2.304675743835388E-005 - Bq -7.488397704994031E-002 1.78197704104216 -1.30302419487154 - 4.717688268223719E-004 - Bq 0.303423738255858 1.65178506853703 -1.17283222236642 - 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-0.778116756016920 - 4.838143546103471E-004 - Bq -0.819379191270958 1.78197704104216 -1.30302419487154 - 8.576897629611578E-004 - Bq -1.32787887908188 1.78197704104216 -0.794524507060620 - 8.705397357325860E-004 - Bq -1.32787887908188 1.27347735323123 -1.30302419487154 - 6.376257461372346E-004 - Bq -1.19768690657676 1.65178506853703 -1.17283222236642 - 9.506138911862423E-004 - Bq -1.11902733055279 0.718123444714351 -1.52001460285892 - 1.502677984977184E-004 - Bq -1.54486928706926 0.718123444714351 -1.09417264634245 - 1.273006984267473E-004 - Bq 0.318529937244724 0.306728327242720 2.34981741683826 - 7.141373715729166E-004 - Bq 0.818802676102758 0.318211621114789 2.17041340380787 - 7.743433546947391E-004 - Bq 0.330013231116793 0.807001066100754 2.17041340380787 - 7.694828695962649E-004 - Bq 0.502746785777229 0.490945175775225 2.27132321776591 - 7.735851296222680E-004 - Bq 1.24464463261923 0.318211621114789 1.74457144729140 - 3.934051684845105E-004 - Bq 1.34555444657726 0.490945175775225 1.42851555696587 - 1.607359838188688E-004 - Bq 0.330013231116793 1.23284302261722 1.74457144729140 - 4.015432509301003E-004 - Bq 0.502746785777229 1.33375283657526 1.42851555696587 - 1.076966579670480E-004 - Bq 1.02765422463185 0.507352926818925 1.95342299582050 - 6.366182563962430E-004 - Bq 1.02765422463185 1.01585261462985 1.44492330800957 - 2.148949853738279E-004 - Bq 0.519154536820929 1.01585261462985 1.95342299582050 - 6.357232656761629E-004 - Bq 0.897462252126728 0.885660642124724 1.82323102331537 - 6.072522988773837E-004 - Bq -2.471607782388303E-002 0.306728327242720 2.34981741683826 - 6.767342467313107E-004 - Bq -3.619937169595180E-002 0.807001066100754 2.17041340380787 - 7.156855008715844E-004 - Bq -0.524988816681918 0.318211621114789 2.17041340380787 - 5.879521217536030E-004 - Bq -0.208932926356389 0.490945175775225 2.27132321776591 - 6.743917223491595E-004 - Bq -3.619937169595180E-002 1.23284302261722 1.74457144729140 - 3.525224324783249E-004 - Bq -0.950830773198386 0.318211621114789 1.74457144729140 - 1.435821117268445E-004 - Bq -0.225340677400088 1.01585261462985 1.95342299582050 - 5.240187508256632E-004 - Bq -0.733840365211012 0.507352926818925 1.95342299582050 - 4.040044139985294E-004 - Bq -0.603648392705887 0.885660642124724 1.82323102331537 - 3.011938075339129E-004 - Bq -2.471607782388303E-002 -3.651768782588710E-002 2.34981741683826 - 6.415456353107522E-004 - Bq -0.524988816681917 -4.800098169795588E-002 2.17041340380787 - 5.390127023048863E-004 - Bq -3.619937169595180E-002 -0.536790426683922 2.17041340380787 - 5.403642884674424E-004 - Bq -0.208932926356389 -0.220734536358393 2.27132321776591 - 5.761098170586620E-004 - Bq -0.950830773198386 -4.800098169795588E-002 1.74457144729140 - 1.171615681437276E-004 - Bq -3.619937169595180E-002 -0.962632383200390 1.74457144729140 - 9.796837371652684E-005 - Bq -0.733840365211012 -0.237142287402092 1.95342299582050 - 2.633499553979998E-004 - Bq -0.225340677400088 -0.745641975213016 1.95342299582050 - 2.611229960688688E-004 - Bq -0.603648392705887 -0.615450002707891 1.82323102331537 - 2.077768195553331E-005 - Bq 0.318529937244724 -3.651768782588710E-002 2.34981741683826 - 6.795122585178219E-004 - Bq 0.330013231116793 -0.536790426683921 2.17041340380787 - 5.943974621916252E-004 - Bq 0.818802676102758 -4.800098169795588E-002 2.17041340380787 - 7.247547114151744E-004 - Bq 0.502746785777229 -0.220734536358393 2.27132321776591 - 6.813831261531025E-004 - Bq 0.330013231116793 -0.962632383200390 1.74457144729140 - 1.303178939106144E-004 - Bq 1.24464463261923 -4.800098169795588E-002 1.74457144729140 - 3.609891419066175E-004 - Bq 0.519154536820929 -0.745641975213016 1.95342299582050 - 4.129124259649314E-004 - Bq 1.02765422463185 -0.237142287402092 1.95342299582050 - 5.331421074713169E-004 - Bq 0.897462252126728 -0.615450002707891 1.82323102331537 - 3.942263811425942E-004 - Bq 2.23981390921352 -1.494706767364152E-002 -0.306704905633783 - 4.797036727379814E-004 - Bq 2.06040989618314 -3.463773801572744E-003 0.193567833224251 - 8.714608564155610E-005 - Bq 2.06040989618314 0.485325671184393 -0.295221611761714 - 3.804371866613435E-004 - Bq 2.16131971014117 0.169269780858864 -0.122488057101278 - 3.411390738339015E-004 - Bq 1.63456793966667 -1.28430777811675 -0.295221611761714 - 2.183421184794795E-004 - Bq 2.23981390921352 -0.358193082742248 -0.306704905633783 - 5.290391042815611E-004 - Bq 2.06040989618314 -0.858465821600283 -0.295221611761714 - 5.847653818332015E-004 - Bq 2.06040989618314 -0.369676376614317 0.193567833224251 - 4.296184202449288E-005 - Bq 2.16131971014117 -0.542409931274754 -0.122488057101278 - 4.706357530001072E-004 - Bq 1.84341948819576 -1.06731737012938 -0.106080306057578 - 3.225319503596009E-004 - Bq 1.84341948819576 -0.558817682318454 0.402419381753346 - 3.011231686885240E-004 - Bq 1.71322751569064 -0.937125397624252 0.272227409248221 - 3.454983380399290E-004 - Bq 1.13429520080863 -1.494706767364152E-002 -1.75546962910728 - 1.637552656889689E-004 - Bq 1.63456793966667 -3.463773801572744E-003 -1.57606561607689 - 6.034123262638746E-004 - Bq 1.14577849468070 0.485325671184393 -1.57606561607689 - -4.664220606221195E-005 - Bq 1.31851204934114 0.169269780858864 -1.67697543003493 - 2.812160335441162E-004 - Bq 2.23981390921352 -1.494706767364152E-002 -0.649950920702390 - 6.083308687741158E-004 - Bq 2.06040989618314 -3.463773801572744E-003 -1.15022365956042 - 8.134786998019658E-004 - Bq 2.06040989618314 0.485325671184393 -0.661434214574459 - 5.190968873707048E-004 - Bq 2.16131971014117 0.169269780858864 -0.834167769234895 - 6.623652949360390E-004 - Bq 1.84341948819576 0.185677531902564 -1.35907520808952 - 6.816787296732192E-004 - Bq 1.84341948819576 0.694177219713487 -0.850575520278595 - 4.136571541992692E-004 - Bq 1.33491980038484 0.694177219713487 -1.35907520808952 - -2.148434458494174E-004 - Bq 1.71322751569064 0.563985247208362 -1.22888323558439 - 4.228743149853054E-004 - Bq 1.13429520080863 -0.358193082742248 -1.75546962910728 - 2.974486377165589E-004 - Bq 1.14577849468070 -0.858465821600283 -1.57606561607689 - 3.628091798655586E-004 - Bq 1.63456793966667 -0.369676376614317 -1.57606561607689 - 6.902781919375378E-004 - Bq 1.31851204934114 -0.542409931274754 -1.67697543003493 - 4.652744122774673E-004 - Bq 1.14577849468070 -1.28430777811675 -1.15022365956042 - 1.469962694045368E-004 - Bq 1.63456793966667 -1.28430777811675 -0.661434214574459 - 3.560641968108590E-004 - Bq 1.31851204934114 -1.38521759207479 -0.834167769234895 - 8.488610858663204E-005 - Bq 2.23981390921352 -0.358193082742248 -0.649950920702390 - 6.559975355247150E-004 - Bq 2.06040989618314 -0.858465821600283 -0.661434214574459 - 7.496180814302034E-004 - Bq 2.06040989618314 -0.369676376614317 -1.15022365956042 - 8.824530161529315E-004 - Bq 2.16131971014117 -0.542409931274754 -0.834167769234895 - 7.905830290541524E-004 - Bq 1.33491980038484 -1.06731737012938 -1.35907520808952 - 4.767980880138190E-004 - Bq 1.84341948819576 -1.06731737012938 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b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/input.nw deleted file mode 100644 index 5681932..0000000 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/input.nw +++ /dev/null @@ -1,53 +0,0 @@ -#---------------------------------------------- -# Automatically generated with NWChem_Wrapper -#---------------------------------------------- - -start SP-NoInitXYZ-Mol_Methane_0 - -#---------------------------------------------- -# System Configuration -#---------------------------------------------- - -charge 0 # Charge of the molecule/ion - -memory total 4000 mb - -geometry noautosym - load initialGeometry.xyz -end - -#---------------------------------------------- -# Geometry Optimization in Vacuum -#---------------------------------------------- - -basis noprint - * library def2-svp -end - -scf # inner loop for orbital calcs - print low - maxiter 1000 -end - -driver # outer loop for atom moves - print low - maxiter 1000 -end - -task scf optimize - -#---------------------------------------------- -# Geometry Optimization with Solvation Model -#---------------------------------------------- - -cosmo - iscren -1 # Surrogate for infinite permittivity - lineq 1 # Iterative numerical algorithm - ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) - minbem 3 # Number of tessellation passes - do_gasphase false # Do not perform gasphase (o vacuum) calculations - do_cosmo_ks true # COSMO model (ks or yk) - print cosmo_mol_surface # Print segment areas (must be present) -end - -task scf optimize diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/output.nw deleted file mode 100644 index f24e9cc..0000000 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/output.nw +++ /dev/null @@ -1,1815 +0,0 @@ - argument 1 = /users/cleung2/OpenSPGen-master/results/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw - - - - - Northwest Computational Chemistry Package (NWChem) 7.2.3 - -------------------------------------------------------- - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2022 - Pacific Northwest National Laboratory - Battelle Memorial Institute - - NWChem is an open-source computational chemistry package - distributed under the terms of the - Educational Community License (ECL) 2.0 - A copy of the license is included with this distribution - in the LICENSE.TXT file - - ACKNOWLEDGMENT - -------------- - - This software and its documentation were developed at the - EMSL at Pacific Northwest National Laboratory, a multiprogram - national laboratory, operated for the U.S. Department of Energy - by Battelle under Contract Number DE-AC05-76RL01830. Support - for this work was provided by the Department of Energy Office - of Biological and Environmental Research, Office of Basic - Energy Sciences, and the Office of Advanced Scientific Computing. - - - Job information - --------------- - - hostname = d32cepyc187.crc.nd.edu - program = nwchem - date = Tue Apr 7 15:24:57 2026 - - compiled = Wed_Dec_11_22:44:27_2024 - source = /opt/crc/n/nwchem/7.2-new/nwchem-7.2.3-release - nwchem branch = 7.2.3 - nwchem revision = N/A - ga revision = 5.8.0 - use scalapack = F - input = /users/cleung2/OpenSPGen-master/results/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw - prefix = SP-NoInitXYZ-Mol_Methane_0. - data base = ./SP-NoInitXYZ-Mol_Methane_0.db - status = startup - nproc = 3 - time left = -1s - - - - Memory information - ------------------ - - heap = 131072000 doubles = 1000.0 Mbytes - stack = 131071997 doubles = 1000.0 Mbytes - global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) - total = 524287997 doubles = 4000.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = /tmp - - - - - NWChem Input Module - ------------------- - - - - Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = 0.529177249) - - - ------ - auto-z - ------ - Looking for out-of-plane bends - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000010 0.00000000 -0.00000000 - 2 H 1.0000 -0.66309890 -0.85059100 -0.17232000 - 3 H 1.0000 -0.44770190 0.90212100 -0.42265900 - 4 H 1.0000 0.14707610 0.13529000 1.07376200 - 5 H 1.0000 0.96372410 -0.18682000 -0.47878300 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 13.4083351945 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 0.0000000000 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.09220 - 2 Stretch 1 3 1.09220 - 3 Stretch 1 4 1.09220 - 4 Stretch 1 5 1.09220 - 5 Bend 2 1 3 109.47119 - 6 Bend 2 1 4 109.47122 - 7 Bend 2 1 5 109.47122 - 8 Bend 3 1 4 109.47123 - 9 Bend 3 1 5 109.47124 - 10 Bend 4 1 5 109.47123 - - - XYZ format geometry - ------------------- - 5 - geometry - C 0.00000010 0.00000000 -0.00000000 - H -0.66309890 -0.85059100 -0.17232000 - H -0.44770190 0.90212100 -0.42265900 - H 0.14707610 0.13529000 1.07376200 - H 0.96372410 -0.18682000 -0.47878300 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 H | 1 C | 2.06396 | 1.09220 - 3 H | 1 C | 2.06396 | 1.09220 - 4 H | 1 C | 2.06396 | 1.09220 - 5 H | 1 C | 2.06396 | 1.09220 - ------------------------------------------------------------------------------ - number of included internuclear distances: 4 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 C | 3 H | 109.47 - 2 H | 1 C | 4 H | 109.47 - 2 H | 1 C | 5 H | 109.47 - 3 H | 1 C | 4 H | 109.47 - 3 H | 1 C | 5 H | 109.47 - 4 H | 1 C | 5 H | 109.47 - ------------------------------------------------------------------------------ - number of included internuclear angles: 6 - ============================================================================== - - - - library name resolved from: environment - library file name is: < - /opt/crc/n/nwchem/7.2-new/nwchem-7.2.3-release/src/basis/libraries/> - - - - NWChem Geometry Optimization - ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0D-07 - maximum number of steps (nptopt) = 1000 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 2 3 4 5 - 6 7 8 9 10 - - 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 - -------- - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 29.7s - - - Starting SCF solution at 45.5s - - - - Final RHF results - ------------------ - - Total SCF energy = -40.171501103774 - One-electron energy = -79.582898113307 - Two-electron energy = 26.003061815038 - Nuclear repulsion energy = 13.408335194495 - - Time for solution = 188.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 - 2 H -1.253075 -1.607384 -0.325638 -0.000692 -0.000888 -0.000180 - 3 H -0.846034 1.704761 -0.798710 -0.000468 0.000942 -0.000441 - 4 H 0.277934 0.255661 2.029116 0.000154 0.000141 0.001121 - 5 H 1.821174 -0.353039 -0.904769 0.001006 -0.000195 -0.000500 - - no constraints, skipping 0.000000000000000E+000 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 264.4 - - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 287.5s - - - Starting SCF solution at 295.0s - - - - Final RHF results - ------------------ - - Total SCF energy = -40.171507904534 - One-electron energy = -79.623442681262 - Two-electron energy = 26.022084938525 - Nuclear repulsion energy = 13.429849838203 - - Time for solution = 93.9s - - - Line search: - step= 1.00 grad=-1.5D-05 hess= 8.3D-06 energy= -40.171508 mode=accept - new step= 1.00 predicted energy= -40.171508 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 1 - -------- - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - The SCF is already converged - - Total SCF energy = -40.171507904534 - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H -1.251068 -1.604809 -0.325116 0.000069 0.000088 0.000018 - 3 H -0.844678 1.702030 -0.797430 0.000047 -0.000094 0.000044 - 4 H 0.277488 0.255252 2.025865 -0.000015 -0.000014 -0.000112 - 5 H 1.818257 -0.352473 -0.903320 -0.000100 0.000019 0.000050 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 442.3 - ok ok - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 465.3s - - - Starting SCF solution at 472.8s - - - - Final RHF results - ------------------ - - Total SCF energy = -40.171507972598 - One-electron energy = -79.619761507760 - Two-electron energy = 26.020355706555 - Nuclear repulsion energy = 13.427897828607 - - Time for solution = 94.1s - - - Line search: - step= 1.00 grad=-1.4D-07 hess= 6.8D-08 energy= -40.171508 mode=accept - new step= 1.00 predicted energy= -40.171508 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 2 - -------- - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - The SCF is already converged - - Total SCF energy = -40.171507972598 - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 - 2 H -1.251250 -1.605042 -0.325163 -0.000000 -0.000000 -0.000000 - 3 H -0.844801 1.702278 -0.797546 -0.000000 0.000000 -0.000000 - 4 H 0.277528 0.255289 2.026160 0.000000 0.000000 0.000000 - 5 H 1.818521 -0.352524 -0.903451 0.000000 -0.000000 -0.000000 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 619.8 - ok ok ok ok - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 619.8 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00000008 0.00000000 0.00000000 - 2 H 1.0000 -0.66213287 -0.84935192 -0.17206891 - 3 H 1.0000 -0.44704946 0.90080670 -0.42204310 - 4 H 1.0000 0.14686174 0.13509300 1.07219761 - 5 H 1.0000 0.96232018 -0.18654777 -0.47808560 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 13.4278978286 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0000017334 0.0000000035 0.0000000016 - - - 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 2 1.09061 -0.00159 - 2 Stretch 1 3 1.09061 -0.00159 - 3 Stretch 1 4 1.09061 -0.00159 - 4 Stretch 1 5 1.09061 -0.00159 - 5 Bend 2 1 3 109.47122 0.00003 - 6 Bend 2 1 4 109.47122 0.00000 - 7 Bend 2 1 5 109.47122 -0.00000 - 8 Bend 3 1 4 109.47122 -0.00001 - 9 Bend 3 1 5 109.47122 -0.00002 - 10 Bend 4 1 5 109.47122 -0.00001 - - - Task times cpu: 618.6s wall: 618.6s - - - NWChem Input Module - ------------------- - - - - - NWChem Geometry Optimization - ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0D-07 - maximum number of steps (nptopt) = 1000 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 2 3 4 5 - 6 7 8 9 10 - - Variables with the same non-blank name are constrained to be equal - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = one = 1.00000 - surface charge correction = scale - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00000016 0.00000000 0.00000000 2.000 - 2 -1.25124970 -1.60504240 -0.32516309 1.300 - 3 -0.84480099 1.70227783 -0.79754581 1.300 - 4 0.27752844 0.25528875 2.02615968 1.300 - 5 1.81852146 -0.35252417 -0.90345079 1.300 - number of segments per atom = 128 - number of points per atom = 512 - atom ( nspa, nppa ) - ---------------------- - 1 ( 89, 275 ) 275 - 2 ( 39, 139 ) 139 - 3 ( 42, 138 ) 138 - 4 ( 39, 131 ) 131 - 5 ( 39, 137 ) 137 - number of -cosmo- surface points = 248 - molecular surface = 49.604 angstrom**2 - molecular volume = 27.795 angstrom**3 - G(cav/disp) = 1.108 kcal/mol - SEGMENT SURFACES = - ------------------ - 1 0.35059 1 - 2 1.40235 1 - 3 1.40235 1 - 4 1.40235 1 - 5 1.05177 1 - 6 1.40235 1 - 7 1.40235 1 - 8 1.40235 1 - 9 0.35059 1 - 10 1.40235 1 - 11 0.35059 1 - 12 1.05177 1 - 13 0.35059 1 - 14 0.35059 1 - 15 1.40235 1 - 16 1.05177 1 - 17 1.40235 1 - 18 1.05177 1 - 19 1.40235 1 - 20 1.40235 1 - 21 1.40235 1 - 22 1.05177 1 - 23 1.40235 1 - 24 1.40235 1 - 25 1.05177 1 - 26 1.05177 1 - 27 1.05177 1 - 28 1.40235 1 - 29 1.05177 1 - 30 0.35059 1 - 31 1.40235 1 - 32 0.35059 1 - 33 1.40235 1 - 34 1.40235 1 - 35 1.05177 1 - 36 0.35059 1 - 37 1.40235 1 - 38 1.40235 1 - 39 1.40235 1 - 40 1.40235 1 - 41 0.35059 1 - 42 0.70118 1 - 43 1.40235 1 - 44 1.05177 1 - 45 1.40235 1 - 46 1.40235 1 - 47 1.05177 1 - 48 1.40235 1 - 49 1.40235 1 - 50 0.35059 1 - 51 1.05177 1 - 52 1.40235 1 - 53 1.05177 1 - 54 0.35059 1 - 55 1.40235 1 - 56 0.35059 1 - 57 1.05177 1 - 58 0.35059 1 - 59 1.40235 1 - 60 1.05177 1 - 61 1.40235 1 - 62 1.40235 1 - 63 0.35059 1 - 64 1.40235 1 - 65 1.40235 1 - 66 1.40235 1 - 67 0.35059 1 - 68 1.40235 1 - 69 1.05177 1 - 70 0.35059 1 - 71 1.40235 1 - 72 1.40235 1 - 73 1.40235 1 - 74 1.40235 1 - 75 1.05177 1 - 76 1.05177 1 - 77 0.35059 1 - 78 0.35059 1 - 79 1.05177 1 - 80 0.70118 1 - 81 1.40235 1 - 82 1.40235 1 - 83 1.40235 1 - 84 1.40235 1 - 85 1.40235 1 - 86 1.40235 1 - 87 1.40235 1 - 88 1.40235 1 - 89 0.35059 1 - 90 0.44437 2 - 91 0.59249 2 - 92 0.44437 2 - 93 0.59249 2 - 94 0.59249 2 - 95 0.59249 2 - 96 0.59249 2 - 97 0.59249 2 - 98 0.59249 2 - 99 0.44437 2 - 100 0.59249 2 - 101 0.59249 2 - 102 0.59249 2 - 103 0.59249 2 - 104 0.44437 2 - 105 0.44437 2 - 106 0.44437 2 - 107 0.44437 2 - 108 0.14812 2 - 109 0.59249 2 - 110 0.59249 2 - 111 0.44437 2 - 112 0.59249 2 - 113 0.59249 2 - 114 0.59249 2 - 115 0.59249 2 - 116 0.59249 2 - 117 0.59249 2 - 118 0.59249 2 - 119 0.59249 2 - 120 0.59249 2 - 121 0.59249 2 - 122 0.59249 2 - 123 0.59249 2 - 124 0.14812 2 - 125 0.59249 2 - 126 0.59249 2 - 127 0.59249 2 - 128 0.14812 2 - 129 0.59249 3 - 130 0.14812 3 - 131 0.14812 3 - 132 0.44437 3 - 133 0.59249 3 - 134 0.44437 3 - 135 0.59249 3 - 136 0.59249 3 - 137 0.14812 3 - 138 0.59249 3 - 139 0.44437 3 - 140 0.14812 3 - 141 0.59249 3 - 142 0.44437 3 - 143 0.14812 3 - 144 0.59249 3 - 145 0.44437 3 - 146 0.59249 3 - 147 0.44437 3 - 148 0.59249 3 - 149 0.59249 3 - 150 0.14812 3 - 151 0.59249 3 - 152 0.29625 3 - 153 0.59249 3 - 154 0.59249 3 - 155 0.59249 3 - 156 0.59249 3 - 157 0.59249 3 - 158 0.59249 3 - 159 0.59249 3 - 160 0.59249 3 - 161 0.59249 3 - 162 0.59249 3 - 163 0.59249 3 - 164 0.59249 3 - 165 0.59249 3 - 166 0.59249 3 - 167 0.59249 3 - 168 0.59249 3 - 169 0.29625 3 - 170 0.29625 3 - 171 0.59249 4 - 172 0.59249 4 - 173 0.59249 4 - 174 0.59249 4 - 175 0.59249 4 - 176 0.29625 4 - 177 0.59249 4 - 178 0.14812 4 - 179 0.59249 4 - 180 0.29625 4 - 181 0.59249 4 - 182 0.59249 4 - 183 0.59249 4 - 184 0.59249 4 - 185 0.59249 4 - 186 0.59249 4 - 187 0.59249 4 - 188 0.14812 4 - 189 0.59249 4 - 190 0.59249 4 - 191 0.44437 4 - 192 0.59249 4 - 193 0.59249 4 - 194 0.59249 4 - 195 0.59249 4 - 196 0.14812 4 - 197 0.14812 4 - 198 0.44437 4 - 199 0.44437 4 - 200 0.14812 4 - 201 0.59249 4 - 202 0.59249 4 - 203 0.59249 4 - 204 0.59249 4 - 205 0.14812 4 - 206 0.59249 4 - 207 0.59249 4 - 208 0.59249 4 - 209 0.59249 4 - 210 0.59249 5 - 211 0.44437 5 - 212 0.59249 5 - 213 0.59249 5 - 214 0.44437 5 - 215 0.59249 5 - 216 0.59249 5 - 217 0.44437 5 - 218 0.59249 5 - 219 0.44437 5 - 220 0.14812 5 - 221 0.14812 5 - 222 0.44437 5 - 223 0.59249 5 - 224 0.14812 5 - 225 0.59249 5 - 226 0.59249 5 - 227 0.59249 5 - 228 0.59249 5 - 229 0.59249 5 - 230 0.59249 5 - 231 0.59249 5 - 232 0.14812 5 - 233 0.59249 5 - 234 0.59249 5 - 235 0.59249 5 - 236 0.59249 5 - 237 0.59249 5 - 238 0.44437 5 - 239 0.59249 5 - 240 0.44437 5 - 241 0.59249 5 - 242 0.59249 5 - 243 0.59249 5 - 244 0.59249 5 - 245 0.59249 5 - 246 0.59249 5 - 247 0.59249 5 - 248 0.59249 5 - -lineq- algorithm = 1 - -bem- low level = 3 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 1.000 1.300 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 651.0s - - - Starting SCF solution at 658.6s - - COSMO solvation phase - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -40.1719417100 - (electrostatic) solvation energy = 40.1719417100 (25208.27 kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -40.171941709989 - One-electron energy = -79.646697379028 - Two-electron energy = 26.031044415243 - Nuclear repulsion energy = 13.427897828607 - COSMO energy = 0.015813425188 - - Time for solution = 196.7s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.000000 0.000000 0.000000 0.000055 -0.000048 -0.000024 - 2 H -1.251250 -1.605042 -0.325163 0.000198 0.000291 0.000039 - 3 H -0.844801 1.702278 -0.797546 0.000093 -0.000265 0.000151 - 4 H 0.277528 0.255289 2.026160 -0.000040 -0.000038 -0.000326 - 5 H 1.818521 -0.352524 -0.903451 -0.000306 0.000060 0.000159 - - no constraints, skipping 0.000000000000000E+000 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17194171 0.0D+00 0.00035 0.00021 0.00000 0.00000 888.3 - ok ok ok ok - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = one = 1.00000 - surface charge correction = scale - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00011236 0.00005399 0.00004554 2.000 - 2 -1.25173291 -1.60587698 -0.32521236 1.300 - 3 -0.84495617 1.70307727 -0.79798763 1.300 - 4 0.27761384 0.25531203 2.02706315 1.300 - 5 1.81918666 -0.35256632 -0.90390869 1.300 - number of segments per atom = 128 - number of points per atom = 512 - atom ( nspa, nppa ) - ---------------------- - 1 ( 89, 275 ) 275 - 2 ( 39, 139 ) 139 - 3 ( 42, 139 ) 139 - 4 ( 39, 131 ) 131 - 5 ( 39, 137 ) 137 - number of -cosmo- surface points = 248 - molecular surface = 49.646 angstrom**2 - molecular volume = 27.813 angstrom**3 - G(cav/disp) = 1.108 kcal/mol - SEGMENT SURFACES = - ------------------ - 1 0.35059 1 - 2 1.40235 1 - 3 1.40235 1 - 4 1.40235 1 - 5 1.05177 1 - 6 1.40235 1 - 7 1.40235 1 - 8 1.40235 1 - 9 0.35059 1 - 10 1.40235 1 - 11 0.35059 1 - 12 1.05177 1 - 13 0.35059 1 - 14 0.35059 1 - 15 1.40235 1 - 16 1.05177 1 - 17 1.40235 1 - 18 1.05177 1 - 19 1.40235 1 - 20 1.40235 1 - 21 1.40235 1 - 22 1.05177 1 - 23 1.40235 1 - 24 1.40235 1 - 25 1.05177 1 - 26 1.05177 1 - 27 1.05177 1 - 28 1.40235 1 - 29 1.05177 1 - 30 0.35059 1 - 31 1.40235 1 - 32 0.35059 1 - 33 1.40235 1 - 34 1.40235 1 - 35 1.05177 1 - 36 0.35059 1 - 37 1.40235 1 - 38 1.40235 1 - 39 1.40235 1 - 40 1.40235 1 - 41 0.35059 1 - 42 0.70118 1 - 43 1.40235 1 - 44 1.05177 1 - 45 1.40235 1 - 46 1.40235 1 - 47 1.05177 1 - 48 1.40235 1 - 49 1.40235 1 - 50 0.35059 1 - 51 1.05177 1 - 52 1.40235 1 - 53 1.05177 1 - 54 0.35059 1 - 55 1.40235 1 - 56 0.35059 1 - 57 1.05177 1 - 58 0.35059 1 - 59 1.40235 1 - 60 1.05177 1 - 61 1.40235 1 - 62 1.40235 1 - 63 0.35059 1 - 64 1.40235 1 - 65 1.40235 1 - 66 1.40235 1 - 67 0.35059 1 - 68 1.40235 1 - 69 1.05177 1 - 70 0.35059 1 - 71 1.40235 1 - 72 1.40235 1 - 73 1.40235 1 - 74 1.40235 1 - 75 1.05177 1 - 76 1.05177 1 - 77 0.35059 1 - 78 0.35059 1 - 79 1.05177 1 - 80 0.70118 1 - 81 1.40235 1 - 82 1.40235 1 - 83 1.40235 1 - 84 1.40235 1 - 85 1.40235 1 - 86 1.40235 1 - 87 1.40235 1 - 88 1.40235 1 - 89 0.35059 1 - 90 0.44437 2 - 91 0.59249 2 - 92 0.44437 2 - 93 0.59249 2 - 94 0.59249 2 - 95 0.59249 2 - 96 0.59249 2 - 97 0.59249 2 - 98 0.59249 2 - 99 0.44437 2 - 100 0.59249 2 - 101 0.59249 2 - 102 0.59249 2 - 103 0.59249 2 - 104 0.44437 2 - 105 0.44437 2 - 106 0.44437 2 - 107 0.44437 2 - 108 0.14812 2 - 109 0.59249 2 - 110 0.59249 2 - 111 0.44437 2 - 112 0.59249 2 - 113 0.59249 2 - 114 0.59249 2 - 115 0.59249 2 - 116 0.59249 2 - 117 0.59249 2 - 118 0.59249 2 - 119 0.59249 2 - 120 0.59249 2 - 121 0.59249 2 - 122 0.59249 2 - 123 0.59249 2 - 124 0.14812 2 - 125 0.59249 2 - 126 0.59249 2 - 127 0.59249 2 - 128 0.14812 2 - 129 0.59249 3 - 130 0.14812 3 - 131 0.14812 3 - 132 0.44437 3 - 133 0.59249 3 - 134 0.44437 3 - 135 0.59249 3 - 136 0.59249 3 - 137 0.14812 3 - 138 0.59249 3 - 139 0.44437 3 - 140 0.14812 3 - 141 0.59249 3 - 142 0.44437 3 - 143 0.14812 3 - 144 0.59249 3 - 145 0.44437 3 - 146 0.59249 3 - 147 0.44437 3 - 148 0.59249 3 - 149 0.59249 3 - 150 0.14812 3 - 151 0.59249 3 - 152 0.44437 3 - 153 0.59249 3 - 154 0.59249 3 - 155 0.59249 3 - 156 0.59249 3 - 157 0.59249 3 - 158 0.59249 3 - 159 0.59249 3 - 160 0.59249 3 - 161 0.59249 3 - 162 0.59249 3 - 163 0.59249 3 - 164 0.59249 3 - 165 0.59249 3 - 166 0.59249 3 - 167 0.59249 3 - 168 0.59249 3 - 169 0.29625 3 - 170 0.29625 3 - 171 0.59249 4 - 172 0.59249 4 - 173 0.59249 4 - 174 0.59249 4 - 175 0.59249 4 - 176 0.29625 4 - 177 0.59249 4 - 178 0.14812 4 - 179 0.59249 4 - 180 0.29625 4 - 181 0.59249 4 - 182 0.59249 4 - 183 0.59249 4 - 184 0.59249 4 - 185 0.59249 4 - 186 0.59249 4 - 187 0.59249 4 - 188 0.14812 4 - 189 0.59249 4 - 190 0.59249 4 - 191 0.44437 4 - 192 0.59249 4 - 193 0.59249 4 - 194 0.59249 4 - 195 0.59249 4 - 196 0.14812 4 - 197 0.14812 4 - 198 0.44437 4 - 199 0.44437 4 - 200 0.14812 4 - 201 0.59249 4 - 202 0.59249 4 - 203 0.59249 4 - 204 0.59249 4 - 205 0.14812 4 - 206 0.59249 4 - 207 0.59249 4 - 208 0.59249 4 - 209 0.59249 4 - 210 0.59249 5 - 211 0.44437 5 - 212 0.59249 5 - 213 0.59249 5 - 214 0.44437 5 - 215 0.59249 5 - 216 0.59249 5 - 217 0.44437 5 - 218 0.59249 5 - 219 0.44437 5 - 220 0.14812 5 - 221 0.14812 5 - 222 0.44437 5 - 223 0.59249 5 - 224 0.14812 5 - 225 0.59249 5 - 226 0.59249 5 - 227 0.59249 5 - 228 0.59249 5 - 229 0.59249 5 - 230 0.59249 5 - 231 0.59249 5 - 232 0.14812 5 - 233 0.59249 5 - 234 0.59249 5 - 235 0.59249 5 - 236 0.59249 5 - 237 0.59249 5 - 238 0.44437 5 - 239 0.59249 5 - 240 0.44437 5 - 241 0.59249 5 - 242 0.59249 5 - 243 0.59249 5 - 244 0.59249 5 - 245 0.59249 5 - 246 0.59249 5 - 247 0.59249 5 - 248 0.59249 5 - -lineq- algorithm = 1 - -bem- low level = 3 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 1.000 1.300 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - Forming initial guess at 913.7s - - - Starting SCF solution at 921.2s - - COSMO solvation phase - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -40.1719423469 - (electrostatic) solvation energy = 40.1719423469 (25208.27 kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -40.171942346906 - One-electron energy = -79.635912457304 - Two-electron energy = 26.025981432840 - Nuclear repulsion energy = 13.422128415457 - COSMO energy = 0.015860262101 - - Time for solution = 113.9s - - - Line search: - step= 1.00 grad=-1.2D-06 hess= 5.8D-07 energy= -40.171942 mode=accept - new step= 1.00 predicted energy= -40.171942 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 1 - -------- - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = one = 1.00000 - surface charge correction = scale - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00011236 0.00005399 0.00004554 2.000 - 2 -1.25173291 -1.60587698 -0.32521236 1.300 - 3 -0.84495617 1.70307727 -0.79798763 1.300 - 4 0.27761384 0.25531203 2.02706315 1.300 - 5 1.81918666 -0.35256632 -0.90390869 1.300 - number of segments per atom = 128 - number of points per atom = 512 - atom ( nspa, nppa ) - ---------------------- - 1 ( 89, 275 ) 275 - 2 ( 39, 139 ) 139 - 3 ( 42, 139 ) 139 - 4 ( 39, 131 ) 131 - 5 ( 39, 137 ) 137 - number of -cosmo- surface points = 248 - molecular surface = 49.646 angstrom**2 - molecular volume = 27.813 angstrom**3 - G(cav/disp) = 1.108 kcal/mol - SEGMENT SURFACES = - ------------------ - 1 0.35059 1 - 2 1.40235 1 - 3 1.40235 1 - 4 1.40235 1 - 5 1.05177 1 - 6 1.40235 1 - 7 1.40235 1 - 8 1.40235 1 - 9 0.35059 1 - 10 1.40235 1 - 11 0.35059 1 - 12 1.05177 1 - 13 0.35059 1 - 14 0.35059 1 - 15 1.40235 1 - 16 1.05177 1 - 17 1.40235 1 - 18 1.05177 1 - 19 1.40235 1 - 20 1.40235 1 - 21 1.40235 1 - 22 1.05177 1 - 23 1.40235 1 - 24 1.40235 1 - 25 1.05177 1 - 26 1.05177 1 - 27 1.05177 1 - 28 1.40235 1 - 29 1.05177 1 - 30 0.35059 1 - 31 1.40235 1 - 32 0.35059 1 - 33 1.40235 1 - 34 1.40235 1 - 35 1.05177 1 - 36 0.35059 1 - 37 1.40235 1 - 38 1.40235 1 - 39 1.40235 1 - 40 1.40235 1 - 41 0.35059 1 - 42 0.70118 1 - 43 1.40235 1 - 44 1.05177 1 - 45 1.40235 1 - 46 1.40235 1 - 47 1.05177 1 - 48 1.40235 1 - 49 1.40235 1 - 50 0.35059 1 - 51 1.05177 1 - 52 1.40235 1 - 53 1.05177 1 - 54 0.35059 1 - 55 1.40235 1 - 56 0.35059 1 - 57 1.05177 1 - 58 0.35059 1 - 59 1.40235 1 - 60 1.05177 1 - 61 1.40235 1 - 62 1.40235 1 - 63 0.35059 1 - 64 1.40235 1 - 65 1.40235 1 - 66 1.40235 1 - 67 0.35059 1 - 68 1.40235 1 - 69 1.05177 1 - 70 0.35059 1 - 71 1.40235 1 - 72 1.40235 1 - 73 1.40235 1 - 74 1.40235 1 - 75 1.05177 1 - 76 1.05177 1 - 77 0.35059 1 - 78 0.35059 1 - 79 1.05177 1 - 80 0.70118 1 - 81 1.40235 1 - 82 1.40235 1 - 83 1.40235 1 - 84 1.40235 1 - 85 1.40235 1 - 86 1.40235 1 - 87 1.40235 1 - 88 1.40235 1 - 89 0.35059 1 - 90 0.44437 2 - 91 0.59249 2 - 92 0.44437 2 - 93 0.59249 2 - 94 0.59249 2 - 95 0.59249 2 - 96 0.59249 2 - 97 0.59249 2 - 98 0.59249 2 - 99 0.44437 2 - 100 0.59249 2 - 101 0.59249 2 - 102 0.59249 2 - 103 0.59249 2 - 104 0.44437 2 - 105 0.44437 2 - 106 0.44437 2 - 107 0.44437 2 - 108 0.14812 2 - 109 0.59249 2 - 110 0.59249 2 - 111 0.44437 2 - 112 0.59249 2 - 113 0.59249 2 - 114 0.59249 2 - 115 0.59249 2 - 116 0.59249 2 - 117 0.59249 2 - 118 0.59249 2 - 119 0.59249 2 - 120 0.59249 2 - 121 0.59249 2 - 122 0.59249 2 - 123 0.59249 2 - 124 0.14812 2 - 125 0.59249 2 - 126 0.59249 2 - 127 0.59249 2 - 128 0.14812 2 - 129 0.59249 3 - 130 0.14812 3 - 131 0.14812 3 - 132 0.44437 3 - 133 0.59249 3 - 134 0.44437 3 - 135 0.59249 3 - 136 0.59249 3 - 137 0.14812 3 - 138 0.59249 3 - 139 0.44437 3 - 140 0.14812 3 - 141 0.59249 3 - 142 0.44437 3 - 143 0.14812 3 - 144 0.59249 3 - 145 0.44437 3 - 146 0.59249 3 - 147 0.44437 3 - 148 0.59249 3 - 149 0.59249 3 - 150 0.14812 3 - 151 0.59249 3 - 152 0.44437 3 - 153 0.59249 3 - 154 0.59249 3 - 155 0.59249 3 - 156 0.59249 3 - 157 0.59249 3 - 158 0.59249 3 - 159 0.59249 3 - 160 0.59249 3 - 161 0.59249 3 - 162 0.59249 3 - 163 0.59249 3 - 164 0.59249 3 - 165 0.59249 3 - 166 0.59249 3 - 167 0.59249 3 - 168 0.59249 3 - 169 0.29625 3 - 170 0.29625 3 - 171 0.59249 4 - 172 0.59249 4 - 173 0.59249 4 - 174 0.59249 4 - 175 0.59249 4 - 176 0.29625 4 - 177 0.59249 4 - 178 0.14812 4 - 179 0.59249 4 - 180 0.29625 4 - 181 0.59249 4 - 182 0.59249 4 - 183 0.59249 4 - 184 0.59249 4 - 185 0.59249 4 - 186 0.59249 4 - 187 0.59249 4 - 188 0.14812 4 - 189 0.59249 4 - 190 0.59249 4 - 191 0.44437 4 - 192 0.59249 4 - 193 0.59249 4 - 194 0.59249 4 - 195 0.59249 4 - 196 0.14812 4 - 197 0.14812 4 - 198 0.44437 4 - 199 0.44437 4 - 200 0.14812 4 - 201 0.59249 4 - 202 0.59249 4 - 203 0.59249 4 - 204 0.59249 4 - 205 0.14812 4 - 206 0.59249 4 - 207 0.59249 4 - 208 0.59249 4 - 209 0.59249 4 - 210 0.59249 5 - 211 0.44437 5 - 212 0.59249 5 - 213 0.59249 5 - 214 0.44437 5 - 215 0.59249 5 - 216 0.59249 5 - 217 0.44437 5 - 218 0.59249 5 - 219 0.44437 5 - 220 0.14812 5 - 221 0.14812 5 - 222 0.44437 5 - 223 0.59249 5 - 224 0.14812 5 - 225 0.59249 5 - 226 0.59249 5 - 227 0.59249 5 - 228 0.59249 5 - 229 0.59249 5 - 230 0.59249 5 - 231 0.59249 5 - 232 0.14812 5 - 233 0.59249 5 - 234 0.59249 5 - 235 0.59249 5 - 236 0.59249 5 - 237 0.59249 5 - 238 0.44437 5 - 239 0.59249 5 - 240 0.44437 5 - 241 0.59249 5 - 242 0.59249 5 - 243 0.59249 5 - 244 0.59249 5 - 245 0.59249 5 - 246 0.59249 5 - 247 0.59249 5 - 248 0.59249 5 - -lineq- algorithm = 1 - -bem- low level = 3 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 1.000 1.300 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 35 - atoms = 5 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - output vectors = ./SP-NoInitXYZ-Mol_Methane_0.movecs - use symmetry = F - symmetry adapt = F - - - The SCF is already converged - - Total SCF energy = -40.171942346906 - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.000112 0.000054 0.000046 0.000017 -0.000004 -0.000006 - 2 H -1.251733 -1.605877 -0.325212 -0.000003 0.000002 -0.000008 - 3 H -0.844956 1.703077 -0.797988 -0.000013 0.000002 0.000018 - 4 H 0.277614 0.255312 2.027063 0.000004 -0.000008 -0.000000 - 5 H 1.819187 -0.352566 -0.903909 -0.000005 0.000008 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 1092.9 - ok ok ok ok - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 1092.9 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00005946 0.00002857 0.00002410 - 2 H 1.0000 -0.66238858 -0.84979356 -0.17209498 - 3 H 1.0000 -0.44713158 0.90122975 -0.42227690 - 4 H 1.0000 0.14690693 0.13510532 1.07267570 - 5 H 1.0000 0.96267219 -0.18657008 -0.47832791 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 13.4221284155 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0005627454 0.0002699646 0.0002276812 - - - 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 2 1.09110 0.00049 - 2 Stretch 1 3 1.09104 0.00043 - 3 Stretch 1 4 1.09107 0.00046 - 4 Stretch 1 5 1.09110 0.00049 - 5 Bend 2 1 3 109.48413 0.01291 - 6 Bend 2 1 4 109.46783 -0.00339 - 7 Bend 2 1 5 109.46630 -0.00492 - 8 Bend 3 1 4 109.47913 0.00791 - 9 Bend 3 1 5 109.45865 -0.01257 - 10 Bend 4 1 5 109.47129 0.00006 - - - Task times cpu: 472.8s wall: 472.8s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 21 31 - current total bytes 0 0 - maximum total bytes 2651760 26464968 - maximum total K-bytes 2652 26465 - maximum total M-bytes 3 27 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. - - Total times cpu: 1093.8s wall: 1093.8s diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw deleted file mode 100644 index b8fbfbd..0000000 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw +++ /dev/null @@ -1,63 +0,0 @@ - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 1092.9 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00005946 0.00002857 0.00002410 - 2 H 1.0000 -0.66238858 -0.84979356 -0.17209498 - 3 H 1.0000 -0.44713158 0.90122975 -0.42227690 - 4 H 1.0000 0.14690693 0.13510532 1.07267570 - 5 H 1.0000 0.96267219 -0.18657008 -0.47832791 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 13.4221284155 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0005627454 0.0002699646 0.0002276812 - - - 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 2 1.09110 0.00049 - 2 Stretch 1 3 1.09104 0.00043 - 3 Stretch 1 4 1.09107 0.00046 - 4 Stretch 1 5 1.09110 0.00049 - 5 Bend 2 1 3 109.48413 0.01291 - 6 Bend 2 1 4 109.46783 -0.00339 - 7 Bend 2 1 5 109.46630 -0.00492 - 8 Bend 3 1 4 109.47913 0.00791 - 9 Bend 3 1 5 109.45865 -0.01257 - 10 Bend 4 1 5 109.47129 0.00006 - - diff --git a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv deleted file mode 100644 index d845fc4..0000000 --- a/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv +++ /dev/null @@ -1,501 +0,0 @@ --2.500000000000000000e-01,0.000000000000000000e+00 --2.489999999999999991e-01,0.000000000000000000e+00 --2.479999999999999982e-01,0.000000000000000000e+00 --2.469999999999999973e-01,0.000000000000000000e+00 --2.459999999999999964e-01,0.000000000000000000e+00 --2.449999999999999956e-01,0.000000000000000000e+00 --2.439999999999999947e-01,0.000000000000000000e+00 --2.429999999999999938e-01,0.000000000000000000e+00 --2.419999999999999929e-01,0.000000000000000000e+00 --2.409999999999999920e-01,0.000000000000000000e+00 --2.399999999999999911e-01,0.000000000000000000e+00 --2.389999999999999902e-01,0.000000000000000000e+00 --2.379999999999999893e-01,0.000000000000000000e+00 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b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -1,291 +1,291 @@ 289 cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q - Bq 1.9648263573641762 0.26403442252948889 0.26404722935143343 -3.9791883319187267E-006 - Bq 1.6888201733474306 0.28170102913452505 1.0336976250559406 -1.4845204812257843E-003 - Bq 1.6888201733474306 1.0336848182339962 0.28171383595646959 -1.0954120811183380E-003 - Bq 1.8440660466695622 0.54744496912878049 0.54745777595072487 -1.3440831101201444E-003 - Bq 0.26402828204867823 1.9648324978449869 0.26404722935143343 -8.3682875558931092E-004 - Bq 1.0336786777531854 1.6888263138282411 0.28171383595646959 -9.8410113950880970E-004 - Bq 0.28169488865371439 1.6888263138282411 1.0336976250559406 -1.3471573613367067E-003 - Bq 0.54743882864796978 1.8440721871503727 0.54745777595072487 -1.1381116350544346E-003 - Bq 1.3549887641989149 0.57268766396806114 1.3550077115016699 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5.9387060985192894E-005 - Bq -0.28170913633912126 -1.6888282805520267 1.0336976250559406 -1.1570599551084214E-003 - Bq -0.54745307633337670 -1.8440741538741583 0.54745777595072487 4.3798822596601676E-006 - Bq -1.3550030118843215 -0.57268963069184664 1.3550077115016699 -1.4788407394313084E-003 - Bq -0.57269577117265735 -1.3549968714035110 1.3550077115016699 -1.5737001280686962E-003 - Bq -1.1547076622219548 -1.1547015217411443 1.1547123618393031 -1.2141847467580875E-003 - Bq 0.28169488865371439 -1.0336867849577818 1.6888391206501856 -1.6393870028129015E-004 - Bq 0.26402828204867823 -1.9648344645687723 0.26404722935143343 -8.4821223145222250E-004 - Bq 0.28169488865371439 -1.6888282805520267 1.0336976250559406 -1.1298704982804740E-003 - Bq 1.0336786777531854 -1.6888282805520267 0.28171383595646959 -1.0320573154307647E-003 - Bq 0.54743882864796978 -1.8440741538741583 0.54745777595072487 -9.1950013015397122E-004 - Bq 1.9648263573641762 -0.26403638925327444 0.26404722935143343 2.6798057499009277E-005 - Bq 1.6888201733474306 -1.0336867849577818 0.28171383595646959 -2.9792359356390822E-004 - Bq 1.6888201733474306 -0.28170299585831060 1.0336976250559406 -1.5271435476904315E-003 - Bq 1.8440660466695622 -0.54744693585256599 0.54745777595072487 -1.0321307169098095E-003 - Bq 0.57268152348725043 -1.3549968714035110 1.3550077115016699 -1.1270632937266441E-003 - Bq 1.3549887641989149 -1.3549968714035110 0.57270047079000552 -1.1845167501199671E-003 - Bq 1.3549887641989149 -0.57268963069184664 1.3550077115016699 -9.0272059483973365E-004 - Bq 1.1546934145365482 -1.1547015217411443 1.1547123618393031 -1.2918144320913348E-003 - Bq 0.26402828204867823 0.26403442252948889 -1.9648216577468278 -9.2820993041637203E-004 - Bq 1.0336786777531854 0.28170102913452505 -1.6888154737300820 3.7811100284360258E-005 - Bq 0.28169488865371439 1.0336848182339962 -1.6888154737300820 -1.1643385407169367E-003 - Bq 0.54743882864796978 0.54744496912878049 -1.8440613470522138 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1.0139073878459343E-004 - Bq -1.0336929254385925 0.28170102913452505 -1.6888154737300820 -1.1226124135589003E-003 - Bq -0.54745307633337670 0.54744496912878049 -1.8440613470522138 -7.2244170502471351E-004 - Bq -1.9648406050495830 0.26403442252948889 -0.26402358243132995 -1.1961642523539487E-003 - Bq -1.6888344210328372 1.0336848182339962 -0.28169018903636606 4.4202535323830418E-005 - Bq -1.6888344210328372 0.28170102913452505 -1.0336739781358373 -1.4342188202934520E-003 - Bq -1.8440802943549688 0.54744496912878049 -0.54743412903062150 -8.9890295109029174E-004 - Bq -1.3550030118843215 0.57268766396806114 -1.3549840645815663 -2.2916430757356811E-004 - Bq -0.26404252973408510 -0.26403638925327444 -1.9648216577468278 -7.3392494696878296E-004 - Bq -1.0336929254385925 -0.28170299585831060 -1.6888154737300820 -1.2264304697705679E-003 - Bq -0.28170913633912126 -1.0336867849577818 -1.6888154737300820 -1.1962843297196140E-003 - Bq -0.54745307633337670 -0.54744693585256599 -1.8440613470522138 -8.9803995879435565E-004 - Bq -1.9648406050495830 -0.26403638925327444 -0.26402358243132995 -8.6610469822419778E-004 - Bq -1.6888344210328372 -0.28170299585831060 -1.0336739781358373 -1.2178676312899737E-003 - Bq -1.8440802943549688 -0.54744693585256599 -0.54743412903062150 8.9428755726075264E-005 - Bq -0.28170913633912126 -1.6888282805520267 -1.0336739781358373 5.0623887887466911E-005 - Bq -1.3550030118843215 -0.57268963069184664 -1.3549840645815663 -7.5034695351362118E-004 - Bq -0.57269577117265735 -1.3549968714035110 -1.3549840645815663 9.6372854033198861E-005 - Bq 0.26402828204867823 -0.26403638925327444 -1.9648216577468278 -8.4441856249892991E-004 - Bq 0.28169488865371439 -1.0336867849577818 -1.6888154737300820 -1.2366755562778519E-003 - Bq 0.54743882864796978 -0.54744693585256599 -1.8440613470522138 -7.2502526724959281E-004 - Bq 0.26402828204867823 -1.9648344645687723 -0.26402358243132995 -7.6664676101340838E-004 - Bq 0.28169488865371439 -1.6888282805520267 -1.0336739781358373 -1.4490549820151146E-003 - Bq 1.0336786777531854 -1.6888282805520267 -0.28169018903636606 -1.1531269383450375E-003 - Bq 0.54743882864796978 -1.8440741538741583 -0.54743412903062150 -1.3261070573431641E-003 - Bq 0.57268152348725043 -1.3549968714035110 -1.3549840645815663 -1.3220710209009663E-003 - Bq 1.3549887641989149 -1.3549968714035110 -0.57267682386990226 8.0076538258829998E-006 - Bq -1.9395493484416748 -0.67811997651317324 -5.2611205686643790E-004 2.6170729571879230E-004 - Bq -1.7601453354112901 -0.66663668264110454 0.49974662680116788 5.8006376578985239E-005 - Bq -1.8610551493693259 -0.49390312798066777 0.18369073647563905 2.9954951262541877E-005 - Bq -1.3343033788948213 -1.0328492854538489 0.92558858331763672 9.0802712218728986E-006 - Bq -0.84551393390885587 -1.5216387304398145 0.92558858331763672 3.6763963461537778E-005 - Bq -1.0182474885692927 -1.2055828401142856 1.0264983972756723 8.2902747649356335E-008 - Bq -1.9395493484416748 -1.0213659915817803 -5.2611205686643790E-004 3.7926144128769469E-004 - Bq -1.7601453354112901 -1.0328492854538489 0.49974662680116788 3.3960436886230178E-004 - Bq -1.7601453354112901 -1.5216387304398145 1.0957181815202338E-002 7.2183249122267207E-004 - Bq -1.8610551493693259 -1.2055828401142856 0.18369073647563905 4.8496566309924843E-004 - Bq -0.83403064003678706 -2.1268846999866677 -5.2611205686643790E-004 5.0993814715306028E-004 - Bq -1.3343033788948213 -1.9474806869562835 1.0957181815202338E-002 7.9240961885507753E-004 - Bq -0.84551393390885587 -1.9474806869562835 0.49974662680116788 4.2677913397428540E-004 - Bq -1.0182474885692927 -2.0483905009143188 0.18369073647563905 5.9810897670310031E-004 - Bq -1.5431549274239160 -1.2219905911579856 0.70859817533026248 3.0916875416034915E-004 - Bq -1.5431549274239160 -1.7304902789689092 0.20009848751933879 7.5020374615774102E-004 - Bq -1.0346552396129922 -1.7304902789689092 0.70859817533026248 3.8222271860407050E-004 - Bq -1.4129629549187908 -1.6002983064637839 0.57840620282513744 5.6999033527441114E-004 - Bq -0.49078462496818021 -2.1268846999866677 -5.2611205686643790E-004 3.5815218240756175E-004 - Bq -0.47930133109611145 -1.9474806869562835 0.49974662680116788 2.2701583335539577E-004 - Bq 9.4881138898541273E-003 -1.9474806869562835 1.0957181815202338E-002 3.9926887808464945E-005 - Bq -0.30656777643567468 -2.0483905009143188 0.18369073647563905 2.1653298282248225E-004 - Bq -0.29016002539197494 -1.7304902789689092 0.70859817533026248 6.0529930365864696E-007 - Bq -1.3343033788948213 -0.66663668264110454 -1.2698868224999766 9.9083149240888175E-005 - Bq -1.9395493484416748 -0.67811997651317324 -0.34377212712547339 2.5642899546974527E-004 - Bq -1.7601453354112901 -0.66663668264110454 -0.84404486598350770 2.5083163826501286E-004 - Bq -1.8610551493693259 -0.49390312798066777 -0.52798897565797887 4.1064385183207526E-005 - Bq -1.5431549274239160 -0.47749537693696803 -1.0528964145126023 2.1431724436009345E-005 - Bq -0.83403064003678706 -1.0213659915817803 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5.2044016813264301E-005 - Bq -1.1191122241264075 0.71809737333613244 -1.5199519584025494 1.7252911298786905E-004 - Bq -0.80305633380087860 0.54536381867569561 -1.6208617723605852 5.0972072817178779E-007 - Bq -1.7243581936732608 0.72958066720820125 -0.59383726302804629 7.8691111185752021E-005 - Bq -1.5449541806428762 0.71809737333613244 -1.0941100018860805 1.6184094246243186E-004 - Bq -1.6458639946009117 0.54536381867569561 -0.77805411156055193 1.8766721922611965E-006 - Bq -1.3279637726555020 0.52895606763199599 -1.3029615504151753 1.7674336615678525E-005 - Bq 0.31853790772012980 0.30679010672337487 2.3497986206824351 6.9185244784976494E-004 - Bq 0.81881064657816416 0.31827340059544368 2.1703946076520508 7.4717676319958448E-004 - Bq 0.33002120159219861 0.80706284558140917 2.1703946076520508 7.4205409896980015E-004 - Bq 0.50275475625263533 0.49100695525588034 2.2713044216100862 7.5117803568942887E-004 - Bq 1.4240566161250174 0.30679010672337487 1.2442799122775474 4.1691516407002266E-006 - Bq 1.2446526030946328 0.31827340059544368 1.7445526511355818 3.9370911294105642E-004 - Bq 1.2446526030946328 0.80706284558140917 1.2557632061496165 1.6896292142732408E-005 - Bq 1.3455624170526685 0.49100695525588034 1.4284967608100532 1.1835800331238922E-004 - Bq 0.31853790772012980 1.4123088151282626 1.2442799122775474 3.0350443425898097E-006 - Bq 0.81881064657816416 1.2329048020978779 1.2557632061496165 2.1580649986292084E-005 - Bq 0.33002120159219861 1.2329048020978779 1.7445526511355818 3.9437490928522737E-004 - Bq 0.50275475625263533 1.3338146160559134 1.4284967608100532 1.3668394856865995E-004 - Bq 1.0276621951072589 0.50741470629958008 1.9534041996646765 6.1706779945195961E-004 - Bq 1.0276621951072589 1.0159143941105038 1.4449045118537527 2.9842313659089623E-004 - Bq 0.51916250729633506 1.0159143941105038 1.9534041996646765 6.1526251349750666E-004 - Bq 0.89747022260213372 0.88572242160537873 1.8232122271595512 5.8948564681484013E-004 - Bq -2.4708107348477108E-002 0.30679010672337487 2.3497986206824351 6.5487367130425940E-004 - Bq -3.6191401220545885E-002 0.80706284558140917 2.1703946076520508 6.8889552988604327E-004 - Bq -0.52498084620651142 0.31827340059544368 2.1703946076520508 5.6880164642743867E-004 - Bq -0.20892495588098259 0.49100695525588034 2.2713044216100862 6.5370340177648074E-004 - Bq -2.4708107348477108E-002 1.4123088151282626 1.2442799122775474 2.5322112527817056E-008 - Bq -3.6191401220545885E-002 1.2329048020978779 1.7445526511355818 3.5133747084581201E-004 - Bq -0.20892495588098259 1.3338146160559134 1.4284967608100532 4.3196934025574770E-005 - Bq -0.95082280272298014 0.31827340059544368 1.7445526511355818 2.0357490145109147E-004 - Bq -0.22533270692468232 1.0159143941105038 1.9534041996646765 5.0258517488344361E-004 - Bq -0.73383239473560602 1.0159143941105038 1.4449045118537527 3.4455161722379808E-006 - Bq -0.73383239473560602 0.50741470629958008 1.9534041996646765 4.0320817692592829E-004 - Bq -0.60364042223048087 0.88572242160537873 1.8232122271595512 3.7204611568765846E-004 - Bq -2.4708107348477108E-002 -3.6455908345232095E-002 2.3497986206824351 6.2019779214931897E-004 - Bq -0.52498084620651142 -4.7939202217300872E-002 2.1703946076520508 5.1467849548357720E-004 - Bq -3.6191401220545885E-002 -0.53672864720326630 2.1703946076520508 5.1427495972708264E-004 - Bq -0.20892495588098259 -0.22067275687773757 2.2713044216100862 5.5831469933631344E-004 - Bq -0.95082280272298014 -4.7939202217300872E-002 1.7445526511355818 1.2645472461586112E-004 - Bq -3.6191401220545885E-002 -0.96257060371973524 1.7445526511355818 1.2074293536802982E-004 - Bq -0.73383239473560602 -0.23708050792143731 1.9534041996646765 3.4905072374626013E-004 - Bq -0.22533270692468232 -0.74558019573236101 1.9534041996646765 3.4649912488075602E-004 - Bq -0.60364042223048087 -0.61538822322723585 1.8232122271595512 4.9641504285702912E-005 - Bq 0.31853790772012980 -3.6455908345232095E-002 2.3497986206824351 6.5768445057942920E-004 - Bq 0.33002120159219861 -0.53672864720326630 2.1703946076520508 5.7477545661673392E-004 - Bq 0.81881064657816416 -4.7939202217300872E-002 2.1703946076520508 6.9943547789638044E-004 - Bq 0.50275475625263533 -0.22067275687773757 2.2713044216100862 6.6216020411400301E-004 - Bq 0.33002120159219861 -0.96257060371973524 1.7445526511355818 1.8091221087296100E-004 - Bq 1.4240566161250174 -3.6455908345232095E-002 1.2442799122775474 2.5860652307462572E-007 - Bq 1.2446526030946328 -4.7939202217300872E-002 1.7445526511355818 3.6727392642290014E-004 - Bq 1.3455624170526685 -0.22067275687773757 1.4284967608100532 6.0792606026599797E-005 - Bq 0.51916250729633506 -0.74558019573236101 1.9534041996646765 4.1299991444913571E-004 - Bq 1.0276621951072589 -0.74558019573236101 1.4449045118537527 1.0216625824545913E-005 - Bq 1.0276621951072589 -0.23708050792143731 1.9534041996646765 5.2352666552024348E-004 - Bq 0.89747022260213372 -0.61538822322723585 1.8232122271595512 4.1425734718217300E-004 - Bq 2.2398575498326219 -1.5003798987902854E-002 -0.30668234558407936 4.6364001109079628E-004 - Bq 2.0604535368022372 -3.5205051158340786E-003 0.19359039327395497 1.6334808649171321E-004 - Bq 2.0604535368022372 0.48526893987013142 -0.29519905171201055 3.8064334700399521E-004 - Bq 2.1613633507602725 0.16921304954460265 -0.12246549705157386 3.3843466200134353E-004 - Bq 1.6346115802857684 0.91111089638660026 -0.29519905171201055 1.8670694311385355E-006 - Bq 1.8434631288148631 0.18562080058830238 0.40244194180304960 2.5017252944101658E-007 - Bq 1.8434631288148631 0.69412048839922602 -0.10605774600787413 6.9479700768224702E-005 - Bq 1.6346115802857684 -1.2843645094310130 -0.29519905171201055 3.1017136007787928E-004 - Bq 1.3185556899602395 -1.3852743233890485 -0.12246549705157386 5.9773418249201086E-006 - Bq 2.2398575498326219 -0.35824981405650980 -0.30668234558407936 5.1172550989814593E-004 - Bq 2.0604535368022372 -0.85852255291454416 -0.29519905171201055 5.5847566134407901E-004 - Bq 2.0604535368022372 -0.36973310792857861 0.19359039327395497 2.9640330809052937E-004 - Bq 2.1613633507602725 -0.54246666258901521 -0.12246549705157386 4.5671858947132511E-004 - Bq 1.8434631288148631 -1.0673741014436386 -0.10605774600787413 3.8662977612635458E-004 - Bq 1.8434631288148631 -0.55887441363271495 0.40244194180304960 1.3286867468368405E-004 - Bq 1.7132711563097378 -0.93718212893851360 0.27224996929792444 9.1867945308887286E-005 - Bq 1.1343388414277338 -1.5003798987902854E-002 -1.7554470690575741 2.0389831889566884E-004 - Bq 1.6346115802857684 -3.5205051158340786E-003 -1.5760430560271894 5.9577219143090363E-004 - Bq 1.1458221352998028 0.48526893987013142 -1.5760430560271894 1.8129682396797129E-005 - Bq 1.3185556899602395 0.16921304954460265 -1.6769528699852250 3.0389688980261755E-004 - Bq 2.2398575498326219 -1.5003798987902854E-002 -0.64992836065268633 5.9017957962594243E-004 - Bq 2.0604535368022372 -3.5205051158340786E-003 -1.1502010995107206 7.8748089463816185E-004 - Bq 2.0604535368022372 0.48526893987013142 -0.66141165452475514 5.0707430844847904E-004 - Bq 2.1613633507602725 0.16921304954460265 -0.83414520918519175 6.4507146852066800E-004 - Bq 1.6346115802857684 0.91111089638660026 -0.66141165452475514 9.0248221038701523E-005 - Bq 1.8434631288148631 0.18562080058830238 -1.3590526480398153 6.7754459681264626E-004 - Bq 1.8434631288148631 0.69412048839922602 -0.85055296022889149 4.1758327817483475E-004 - Bq 1.3349634410039390 0.69412048839922602 -1.3590526480398153 9.4191701331438691E-005 - Bq 1.7132711563097378 0.56392851589410087 -1.2288606755346902 4.9396221123167953E-004 - Bq 0.79109282635912703 -1.5003798987902854E-002 -1.7554470690575741 6.1538213638945557E-006 - Bq 0.79109282635912703 -0.35824981405650980 -1.7554470690575741 5.0619299795184409E-005 - Bq 0.77960953248705822 -0.85852255291454416 -1.5760430560271894 3.5455409330028530E-005 - Bq 0.77960953248705822 -1.2843645094310130 -1.1502010995107206 3.4440981093601370E-007 - Bq 1.1343388414277338 -0.35824981405650980 -1.7554470690575741 2.9537216710508359E-004 - Bq 1.1458221352998028 -0.85852255291454416 -1.5760430560271894 3.6431175607822041E-004 - Bq 1.6346115802857684 -0.36973310792857861 -1.5760430560271894 6.6717130294262383E-004 - Bq 1.3185556899602395 -0.54246666258901521 -1.6769528699852250 4.5308206449066422E-004 - Bq 1.1343388414277338 -1.4637685224613977 -0.64992836065268633 1.4902952365759006E-005 - Bq 1.1458221352998028 -1.2843645094310130 -1.1502010995107206 1.8216467443850798E-004 - Bq 1.6346115802857684 -1.2843645094310130 -0.66141165452475514 4.2756522842404501E-004 - Bq 1.3185556899602395 -1.3852743233890485 -0.83414520918519175 2.3260964609189363E-004 - Bq 2.2398575498326219 -0.35824981405650980 -0.64992836065268633 6.3717351697174340E-004 - Bq 2.0604535368022372 -0.85852255291454416 -0.66141165452475514 7.2308287182304290E-004 - Bq 2.0604535368022372 -0.36973310792857861 -1.1502010995107206 8.5325165081630305E-004 - Bq 2.1613633507602725 -0.54246666258901521 -0.83414520918519175 7.6823401101987416E-004 - Bq 1.3349634410039390 -1.0673741014436386 -1.3590526480398153 4.6508514199573289E-004 - Bq 1.8434631288148631 -1.0673741014436386 -0.85055296022889149 6.8896509005179787E-004 - Bq 1.8434631288148631 -0.55887441363271495 -1.3590526480398153 8.2865911110192056E-004 - Bq 1.7132711563097378 -0.93718212893851360 -1.2288606755346902 7.9778546474502227E-004 + Bq 1.9648263573640810 0.26403442252960152 0.26404722935168512 -3.9791883371312184E-006 + Bq 1.6888201733473354 0.28170102913463768 1.0336976250561924 -1.4845204812367662E-003 + Bq 1.6888201733473354 1.0336848182341087 0.28171383595672128 -1.0954120811332282E-003 + Bq 1.8440660466694669 0.54744496912889307 0.54745777595097667 -1.3440831101310339E-003 + Bq 0.26402828204858320 1.9648324978450993 0.26404722935168512 -8.3682875559220812E-004 + Bq 1.0336786777530904 1.6888263138283537 0.28171383595672128 -9.8410113952953466E-004 + Bq 0.28169488865361936 1.6888263138283537 1.0336976250561924 -1.3471573613490502E-003 + Bq 0.54743882864787463 1.8440721871504853 0.54745777595097667 -1.1381116350673594E-003 + Bq 1.3549887641988196 0.57268766396817372 1.3550077115019217 -3.4946740496412893E-005 + Bq 1.3549887641988196 1.3549949046798380 0.57270047079025743 -1.1159551000334868E-003 + Bq 0.57268152348715540 1.3549949046798380 1.3550077115019217 -4.9712056206001070E-005 + Bq 1.1546934145364529 1.1546995550174712 1.1547123618395549 -9.7049754572205214E-004 + Bq -1.0336929254386875 0.28170102913463768 1.6888391206504374 -2.5412697039784511E-004 + Bq -0.26404252973418013 1.9648324978450993 0.26404722935168512 8.9798500637243734E-005 + Bq -0.28170913633921629 1.6888263138283537 1.0336976250561924 -1.5689112172461914E-003 + Bq -0.54745307633347173 1.8440721871504853 0.54745777595097667 -6.7165822057493484E-004 + Bq -1.9648406050496781 0.26403442252960152 0.26404722935168512 -9.1835182534376922E-004 + Bq -1.6888344210329325 1.0336848182341087 0.28171383595672128 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5.0619299795650738E-005 + Bq 0.77960953248541631 -0.85852255291423873 -1.5760430560267515 3.5455409330467483E-005 + Bq 0.77960953248541631 -1.2843645094307075 -1.1502010995102829 3.4440981090376118E-007 + Bq 1.1343388414260920 -0.35824981405620437 -1.7554470690571362 2.9537216711594789E-004 + Bq 1.1458221352981608 -0.85852255291423873 -1.5760430560267515 3.6431175608837466E-004 + Bq 1.6346115802841261 -0.36973310792827319 -1.5760430560267515 6.6717130295659637E-004 + Bq 1.3185556899585975 -0.54246666258870990 -1.6769528699847871 4.5308206450318485E-004 + Bq 1.1343388414260920 -1.4637685224610921 -0.64992836065224846 1.4902952366328827E-005 + Bq 1.1458221352981608 -1.2843645094307075 -1.1502010995102829 1.8216467444421501E-004 + Bq 1.6346115802841261 -1.2843645094307075 -0.66141165452431727 4.2756522843492942E-004 + Bq 1.3185556899585975 -1.3852743233887430 -0.83414520918475399 2.3260964609750939E-004 + Bq 2.2398575498309796 -0.35824981405620437 -0.64992836065224846 6.3717351698481639E-004 + Bq 2.0604535368005950 -0.85852255291423873 -0.66141165452431727 7.2308287183679492E-004 + Bq 2.0604535368005950 -0.36973310792827319 -1.1502010995102829 8.5325165083272145E-004 + Bq 2.1613633507586307 -0.54246666258870990 -0.83414520918475399 7.6823401103461985E-004 + Bq 1.3349634410022972 -1.0673741014433333 -1.3590526480393774 4.6508514200832200E-004 + Bq 1.8434631288132208 -1.0673741014433333 -0.85055296022845372 6.8896509006493103E-004 + Bq 1.8434631288132208 -0.55887441363240964 -1.3590526480393774 8.2865911111747279E-004 + Bq 1.7132711563080956 -0.93718212893820829 -1.2288606755342524 7.9778546476040753E-004 diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw index 431cc0b..1395918 100644 --- a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -36,9 +36,9 @@ Job information --------------- - hostname = crcfe02.crc.nd.edu + hostname = d32cepyc217.crc.nd.edu program = nwchem - date = Tue May 12 14:44:51 2026 + date = Tue May 12 15:35:17 2026 compiled = Thu_Oct_31_08:55:15_2024 source = /home/conda/feedstock_root/build_artifacts/nwchem_1730356057992/work @@ -50,7 +50,7 @@ prefix = SP-NoInitXYZ-Mol_Methane_0. data base = ./SP-NoInitXYZ-Mol_Methane_0.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -58,10 +58,10 @@ Memory information ------------------ - heap = 131071998 doubles = 1000.0 Mbytes - stack = 131071995 doubles = 1000.0 Mbytes + heap = 131072000 doubles = 1000.0 Mbytes + stack = 131071997 doubles = 1000.0 Mbytes global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) - total = 524287993 doubles = 4000.0 Mbytes + total = 524287997 doubles = 4000.0 Mbytes verify = yes hardfail = no @@ -248,10 +248,10 @@ symmetry adapt = F - Forming initial guess at 0.3s + Forming initial guess at 0.4s - Starting SCF solution at 0.3s + Starting SCF solution at 0.4s @@ -263,7 +263,7 @@ Two-electron energy = 26.003061815049 Nuclear repulsion energy = 13.408335194495 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -285,7 +285,7 @@ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.5 +@ 0 -40.17150110 0.0D+00 0.00114 0.00072 0.00000 0.00000 0.7 no constraints, skipping 0.0000000000000000 @@ -309,19 +309,19 @@ symmetry adapt = F - Forming initial guess at 0.5s + Forming initial guess at 0.8s - Starting SCF solution at 0.5s + Starting SCF solution at 0.8s Final RHF results ------------------ - Total SCF energy = -40.171507904518 - One-electron energy = -79.623442681282 - Two-electron energy = 26.022084938564 + Total SCF energy = -40.171507904519 + One-electron energy = -79.623442681289 + Two-electron energy = 26.022084938570 Nuclear repulsion energy = 13.429849838201 Time for solution = 0.1s @@ -357,7 +357,7 @@ The SCF is already converged - Total SCF energy = -40.171507904518 + Total SCF energy = -40.171507904519 NWChem Gradients Module ----------------------- @@ -378,7 +378,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 0.7 +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.0 ok ok no constraints, skipping 0.0000000000000000 @@ -402,20 +402,20 @@ symmetry adapt = F - Forming initial guess at 0.8s + Forming initial guess at 1.1s - Starting SCF solution at 0.8s + Starting SCF solution at 1.1s Final RHF results ------------------ - Total SCF energy = -40.171507972587 - One-electron energy = -79.619761507337 - Two-electron energy = 26.020355706128 - Nuclear repulsion energy = 13.427897828621 + Total SCF energy = -40.171507972606 + One-electron energy = -79.619761507336 + Two-electron energy = 26.020355706113 + Nuclear repulsion energy = 13.427897828618 Time for solution = 0.1s @@ -450,7 +450,7 @@ The SCF is already converged - Total SCF energy = -40.171507972587 + Total SCF energy = -40.171507972606 NWChem Gradients Module ----------------------- @@ -471,7 +471,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 0.9 +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.4 ok ok ok ok @@ -482,7 +482,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 0.9 +@ 2 -40.17150797 -6.8D-08 0.00000 0.00000 0.00015 0.00029 1.4 ok ok ok ok @@ -540,7 +540,7 @@ 10 Bend 4 1 5 109.47122 -0.00001 - Task times cpu: 0.4s wall: 0.8s + Task times cpu: 0.6s wall: 1.1s NWChem Input Module @@ -628,7 +628,7 @@ molecular volume = 30.984 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0966244496351332 + 1 1.0966244496337987 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -636,14 +636,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94888821800853185 + 9 0.94888821800698153 10 1.4023536759743744 - 11 1.0494620327722142 + 11 1.0494620327714317 12 1.4023536759743744 - 13 1.2508139783268446 - 14 0.37901818456888814 + 13 1.2508139783252157 + 14 0.37901818456783892 15 1.4023536759743744 - 16 1.3628737620986211 + 16 1.3628737620983398 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -654,23 +654,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 3.4595835210058316E-002 + 27 3.4595835208897793E-002 28 1.4023536759743744 29 1.4023536759743744 30 1.4023536759743744 - 31 0.17134793990260583 + 31 0.17134793990124997 32 1.4023536759743744 - 33 8.2807898206755555E-003 + 33 8.2807898203993424E-003 34 1.4023536759743744 35 1.4023536759743744 36 1.4023536759743744 - 37 1.1237737631253368 + 37 1.1237737631221678 38 1.4023536759743744 39 1.4023536759743744 40 1.4023536759743744 41 1.4023536759743744 - 42 7.1393818080596833E-002 - 43 1.3297124369329671 + 42 7.1393818079673460E-002 + 43 1.3297124369320716 44 1.4023536759743744 45 1.4023536759743744 46 1.4023536759743744 @@ -678,37 +678,37 @@ 48 1.4023536759743744 49 1.4023536759743744 50 1.4023536759743744 - 51 0.70271068577537255 + 51 0.70271068577446405 52 1.4023536759743744 53 1.4023536759743744 54 1.4023536759743744 - 55 0.53286039257420315 + 55 0.53286039257341655 56 1.4023536759743744 - 57 1.2816102020146866E-002 - 58 1.4019990331142496 - 59 6.1446727257598397E-004 + 57 1.2816102019976412E-002 + 58 1.4019990331142456 + 59 6.1446727255207666E-004 60 1.4023536759743744 61 1.4023536759743744 62 1.4023536759743744 63 1.4023536759743744 - 64 0.45521294509846599 + 64 0.45521294509681137 65 1.4023536759743744 66 1.4023536759743744 67 1.4023536759743744 - 68 0.12212545919511726 + 68 0.12212545919365372 69 1.4023536759743744 70 1.4023536759743744 - 71 1.2741176130943646 + 71 1.2741176130931073 72 1.4023536759743744 73 1.4023536759743744 74 1.4023536759743744 75 1.4023536759743744 76 1.4023536759743744 77 1.4023536759743744 - 78 0.33939738255334911 - 79 0.16690947094953756 + 78 0.33939738255203045 + 79 0.16690947094893063 80 1.4023536759743744 - 81 0.53426384734021926 + 81 0.53426384733961974 82 1.4023536759743744 83 1.4023536759743744 84 1.4023536759743744 @@ -717,39 +717,39 @@ 87 1.4023536759743744 88 1.4023536759743744 89 1.4023536759743744 - 90 1.4905370570761623E-002 - 91 0.50887083575489822 - 92 8.7469875561361113E-002 - 93 5.2598080742839524E-002 - 94 3.2841337641077863E-002 - 95 0.17258074077583932 - 96 1.3464008489807013E-004 + 90 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0.54785914445016815 279 0.59249438463404180 - 280 0.57503844305408669 + 280 0.57503844305439444 281 0.59249438463404180 282 0.59249438463404180 283 0.59249438463404180 @@ -950,10 +950,10 @@ symmetry adapt = F - Forming initial guess at 1.0s + Forming initial guess at 1.4s - Starting SCF solution at 1.0s + Starting SCF solution at 1.4s COSMO solvation phase @@ -968,13 +968,13 @@ Final RHF results ------------------ - Total SCF energy = -40.171933705809 - One-electron energy = -79.646289473420 - Two-electron energy = 26.030869238317 - Nuclear repulsion energy = 13.427897828621 + Total SCF energy = -40.171933705827 + One-electron energy = -79.646289473415 + Two-electron energy = 26.030869238299 + Nuclear repulsion energy = 13.427897828618 COSMO energy = 0.015588700672 - Time for solution = 0.2s + Time for solution = 0.3s NWChem Gradients Module @@ -996,7 +996,7 @@ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.5 +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.9 ok ok ok ok no constraints, skipping 0.0000000000000000 @@ -1040,7 +1040,7 @@ molecular volume = 30.985 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0946962216942564 + 1 1.0946962217072715 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -1048,14 +1048,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94624109189480765 + 9 0.94624109190969041 10 1.4023536759743744 - 11 1.0469236026973017 + 11 1.0469236027115292 12 1.4023536759743744 - 13 1.2493112625919611 - 14 0.37605629100143828 + 13 1.2493112625974634 + 14 0.37605629100602733 15 1.4023536759743744 - 16 1.3621836105135956 + 16 1.3621836105155245 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -1066,23 +1066,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 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0.59249438463404180 @@ -1216,7 +1216,7 @@ 174 0.59249438463404180 175 0.59249438463404180 176 0.59249438463404180 - 177 0.59222338213190850 + 177 0.59222338213179138 178 0.59249438463404180 179 0.59249438463404180 180 0.59249438463404180 @@ -1224,103 +1224,103 @@ 182 0.59249438463404180 183 0.59249438463404180 184 0.59249438463404180 - 185 9.7101898844226514E-002 - 186 0.38147366990885451 - 187 1.0206831663156586E-003 - 188 0.14588708212167106 - 189 0.40340516697814355 - 190 5.3263181726928878E-003 - 191 5.3300339469684335E-002 + 185 9.7101898841725057E-002 + 186 0.38147366990451037 + 187 1.0206831661385850E-003 + 188 0.14588708211674520 + 189 0.40340516697314066 + 190 5.3263181719433606E-003 + 191 5.3300339467126798E-002 192 0.59249438463404180 193 0.59249438463404180 194 0.59249438463404180 195 0.59249438463404180 - 196 1.9858127595010090E-002 + 196 1.9858127592769441E-002 197 0.59249438463404180 - 198 7.7458533226147014E-002 - 199 0.39584748305147427 - 200 1.2032011368777304E-002 - 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0.36963770837383386 + 224 0.24064824107854058 + 225 0.26434582564888792 + 226 0.58748382882719508 + 227 0.58894830393833486 + 228 0.36963770836736520 229 0.59249438463404180 230 0.59249438463404180 231 0.59249438463404180 232 0.59249438463404180 - 233 0.38202886716686291 - 234 1.5191094530035455E-003 + 233 0.38202886716034601 + 234 1.5191094525696363E-003 235 0.59249438463404180 - 236 0.18725005757926655 + 236 0.18725005757243024 237 0.59249438463404180 - 238 3.1583048891195405E-002 + 238 3.1583048888550104E-002 239 0.59249438463404180 - 240 0.59249240279376736 + 240 0.59249240279376070 241 0.59249438463404180 - 242 0.54741747225992554 + 242 0.54741747225669868 243 0.59249438463404180 244 0.59249438463404180 - 245 2.5048839840976765E-003 - 246 3.0810211870836643E-003 - 247 0.17862677459442802 - 248 0.58724483982362796 - 249 2.0666684226736367E-002 + 245 2.5048839836288410E-003 + 246 3.0810211864754950E-003 + 247 0.17862677458883691 + 248 0.58724483982283504 + 249 2.0666684225086409E-002 250 0.59249438463404180 251 0.59249438463404180 - 252 0.58864191245547892 + 252 0.58864191245473696 253 0.59249438463404180 254 0.59249438463404180 - 255 0.15979233390310990 - 256 0.17486721660357232 - 257 0.57958269876553326 + 255 0.15979233389742692 + 256 0.17486721659793000 + 257 0.57958269876451129 258 0.59249438463404180 - 259 0.33202534479381346 + 259 0.33202534478948575 260 0.59249438463404180 261 0.59249438463404180 262 0.59249438463404180 263 0.59249438463404180 264 0.59249438463404180 - 265 0.22953212312884422 + 265 0.22953212312346205 266 0.59249438463404180 267 0.59249438463404180 - 268 0.41481239444834916 + 268 0.41481239444401741 269 0.59249438463404180 - 270 3.5306120994387950E-002 - 271 0.12502180074983588 - 272 0.11879184441533058 - 273 1.7328477003437281E-003 - 274 0.59246178661573878 + 270 3.5306120992895776E-002 + 271 0.12502180074692573 + 272 0.11879184441240102 + 273 1.7328477000867701E-003 + 274 0.59246178661571680 275 0.59249438463404180 276 0.59249438463404180 277 0.59249438463404180 - 278 0.13968562374644775 - 279 0.54869770717989508 + 278 0.13968562374239832 + 279 0.54869770717764432 280 0.59249438463404180 - 281 0.57552426026501613 + 281 0.57552426026359083 282 0.59249438463404180 283 0.59249438463404180 284 0.59249438463404180 @@ -1363,10 +1363,10 @@ symmetry adapt = F - Forming initial guess at 1.5s + Forming initial guess at 2.0s - Starting SCF solution at 1.6s + Starting SCF solution at 2.0s COSMO solvation phase @@ -1374,20 +1374,20 @@ ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -40.1719343061 - (electrostatic) solvation energy = 40.1719343061 (25208.27 kcal/mol) + sol phase energy = -40.1719343060 + (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171934306051 - One-electron energy = -79.635513628037 - Two-electron energy = 26.025810987395 - Nuclear repulsion energy = 13.422133685027 + Total SCF energy = -40.171934306030 + One-electron energy = -79.635513628049 + Two-electron energy = 26.025810987410 + Nuclear repulsion energy = 13.422133685045 COSMO energy = 0.015634649564 - Time for solution = 0.1s + Time for solution = 0.2s Line search: @@ -1438,7 +1438,7 @@ molecular volume = 30.985 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0946962216942564 + 1 1.0946962217072715 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -1446,14 +1446,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94624109189480765 + 9 0.94624109190969041 10 1.4023536759743744 - 11 1.0469236026973017 + 11 1.0469236027115292 12 1.4023536759743744 - 13 1.2493112625919611 - 14 0.37605629100143828 + 13 1.2493112625974634 + 14 0.37605629100602733 15 1.4023536759743744 - 16 1.3621836105135956 + 16 1.3621836105155245 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -1464,23 +1464,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 3.3785132067585898E-002 + 27 3.3785132070406967E-002 28 1.4023536759743744 29 1.4023536759743744 30 1.4023536759743744 - 31 0.16909085388225412 + 31 0.16909085388101600 32 1.4023536759743744 - 33 7.8948202763175438E-003 + 33 7.8948202764004462E-003 34 1.4023536759743744 35 1.4023536759743744 36 1.4023536759743744 - 37 1.1219269645898908 + 37 1.1219269645963599 38 1.4023536759743744 39 1.4023536759743744 40 1.4023536759743744 41 1.4023536759743744 - 42 7.0227423759039245E-002 - 43 1.3288682638533968 + 42 7.0227423766005451E-002 + 43 1.3288682638587077 44 1.4023536759743744 45 1.4023536759743744 46 1.4023536759743744 @@ -1488,37 +1488,37 @@ 48 1.4023536759743744 49 1.4023536759743744 50 1.4023536759743744 - 51 0.69931944630484599 + 51 0.69931944630789178 52 1.4023536759743744 53 1.4023536759743744 54 1.4023536759743744 - 55 0.52945772959333559 + 55 0.52945772959242143 56 1.4023536759743744 - 57 1.2277147739251912E-002 - 58 1.4019601172768683 - 59 5.4108476765933296E-004 + 57 1.2277147739009510E-002 + 58 1.4019601172767968 + 59 5.4108476780473965E-004 60 1.4023536759743744 61 1.4023536759743744 62 1.4023536759743744 63 1.4023536759743744 - 64 0.45219859952038233 + 64 0.45219859952221342 65 1.4023536759743744 66 1.4023536759743744 67 1.4023536759743744 - 68 0.12063868508850320 + 68 0.12063868509813963 69 1.4023536759743744 70 1.4023536759743744 - 71 1.2729383265395349 + 71 1.2729383265457481 72 1.4023536759743744 73 1.4023536759743744 74 1.4023536759743744 75 1.4023536759743744 76 1.4023536759743744 77 1.4023536759743744 - 78 0.33692566737179702 - 79 0.16455456533616422 + 78 0.33692566738825380 + 79 0.16455456533755417 80 1.4023536759743744 - 81 0.53084262394307535 + 81 0.53084262394939652 82 1.4023536759743744 83 1.4023536759743744 84 1.4023536759743744 @@ -1527,39 +1527,39 @@ 87 1.4023536759743744 88 1.4023536759743744 89 1.4023536759743744 - 90 1.4384658021914260E-002 - 91 0.50998312172163163 - 92 8.8525073951020494E-002 - 93 5.3404162198098661E-002 - 94 3.3467244449772275E-002 - 95 0.17406725169473261 - 96 1.5461853287456891E-004 + 90 1.4384658023528746E-002 + 91 0.50998312171754911 + 92 8.8525073947203187E-002 + 93 5.3404162194935809E-002 + 94 3.3467244447970758E-002 + 95 0.17406725169167034 + 96 1.5461853282436132E-004 97 0.59249438463404180 - 98 0.58802852466797484 + 98 0.58802852466730615 99 0.59249438463404180 100 0.59249438463404180 101 0.59249438463404180 102 0.59249438463404180 103 0.59249438463404180 104 0.59249438463404180 - 105 0.58146622766406553 + 105 0.58146622766301015 106 0.59249438463404180 107 0.59249438463404180 108 0.59249438463404180 109 0.59249438463404180 - 110 0.54167285324699421 - 111 8.9037428710680058E-002 - 112 0.56554958640289665 - 113 1.7712413247967409E-003 - 114 0.12643998267656653 - 115 0.57132565337698804 - 116 0.53177543114682702 - 117 0.28093754347203692 - 118 4.0404360468093758E-002 - 119 0.12813011083596432 - 120 0.59169261204935908 + 110 0.54167285324549574 + 111 8.9037428709302979E-002 + 112 0.56554958640190833 + 113 1.7712413246489041E-003 + 114 0.12643998267202958 + 115 0.57132565337500252 + 116 0.53177543114329273 + 117 0.28093754346564215 + 118 4.0404360465375440E-002 + 119 0.12813011083219578 + 120 0.59169261204913326 121 0.59249438463404180 - 122 0.57976699770095730 + 122 0.57976699769980000 123 0.59249438463404180 124 0.59249438463404180 125 0.59249438463404180 @@ -1572,41 +1572,41 @@ 132 0.59249438463404180 133 0.59249438463404180 134 0.59249438463404180 - 135 0.45883400525150581 + 135 0.45883400524835105 136 0.59249438463404180 137 0.59249438463404180 - 138 0.20736886600972149 + 138 0.20736886600756321 139 0.59249438463404180 - 140 0.48399086433192279 + 140 0.48399086432941774 141 0.59249438463404180 - 142 0.40724509294527184 - 143 0.43123847090229039 - 144 0.58891902878209867 + 142 0.40724509294282057 + 143 0.43123847089908612 + 144 0.58891902878174418 145 0.59249438463404180 - 146 0.59149549241641319 + 146 0.59149549241621113 147 0.59249438463404180 148 0.59249438463404180 - 149 0.48378877730752212 + 149 0.48378877730305875 150 0.59249438463404180 - 151 7.6570086381498306E-003 - 152 0.55258016939765653 - 153 0.35891727595878592 + 151 7.6570086371856331E-003 + 152 0.55258016939501187 + 153 0.35891727595426354 154 0.59249438463404180 - 155 3.1483982734048848E-003 - 156 0.54091268165113027 - 157 9.6334403190382353E-004 - 158 0.41851881347530179 - 159 6.3005257793156706E-005 + 155 3.1483982728840302E-003 + 156 0.54091268164841144 + 157 9.6334403163787351E-004 + 158 0.41851881347252623 + 159 6.3005257778534748E-005 160 0.59249438463404180 - 161 0.50573617125460713 + 161 0.50573617125269521 162 0.59249438463404180 - 163 0.58778200894328980 + 163 0.58778200894295274 164 0.59249438463404180 165 0.59249438463404180 - 166 0.29013142558982530 + 166 0.29013142558774252 167 0.59249438463404180 - 168 0.49063878136386596 - 169 0.58887810043871336 + 168 0.49063878136219485 + 169 0.58887810043831590 170 0.59249438463404180 171 0.59249438463404180 172 0.59249438463404180 @@ -1614,7 +1614,7 @@ 174 0.59249438463404180 175 0.59249438463404180 176 0.59249438463404180 - 177 0.59222338213190850 + 177 0.59222338213179138 178 0.59249438463404180 179 0.59249438463404180 180 0.59249438463404180 @@ -1622,103 +1622,103 @@ 182 0.59249438463404180 183 0.59249438463404180 184 0.59249438463404180 - 185 9.7101898844226514E-002 - 186 0.38147366990885451 - 187 1.0206831663156586E-003 - 188 0.14588708212167106 - 189 0.40340516697814355 - 190 5.3263181726928878E-003 - 191 5.3300339469684335E-002 + 185 9.7101898841725057E-002 + 186 0.38147366990451037 + 187 1.0206831661385850E-003 + 188 0.14588708211674520 + 189 0.40340516697314066 + 190 5.3263181719433606E-003 + 191 5.3300339467126798E-002 192 0.59249438463404180 193 0.59249438463404180 194 0.59249438463404180 195 0.59249438463404180 - 196 1.9858127595010090E-002 + 196 1.9858127592769441E-002 197 0.59249438463404180 - 198 7.7458533226147014E-002 - 199 0.39584748305147427 - 200 1.2032011368777304E-002 - 201 7.0370647242814902E-002 + 198 7.7458533221164638E-002 + 199 0.39584748304395923 + 200 1.2032011367068038E-002 + 201 7.0370647238016240E-002 202 0.59249438463404180 - 203 0.37521824756609501 + 203 0.37521824755822258 204 0.59249438463404180 - 205 0.47451827686504267 + 205 0.47451827685861564 206 0.59249438463404180 207 0.59249438463404180 208 0.59249438463404180 209 0.59249438463404180 210 0.59249438463404180 211 0.59249438463404180 - 212 1.4695552847202519E-004 + 212 1.4695552837305632E-004 213 0.59249438463404180 - 214 0.15063346625050292 - 215 0.34992526894720094 + 214 0.15063346624389998 + 215 0.34992526894024073 216 0.59249438463404180 - 217 1.5962152857648761E-002 + 217 1.5962152855782116E-002 218 0.59249438463404180 - 219 0.59213043686864109 + 219 0.59213043686845057 220 0.59249438463404180 221 0.59249438463404180 222 0.59249438463404180 223 0.59249438463404180 - 224 0.24064824108517074 - 225 0.26434582565543480 - 226 0.58748382882813110 - 227 0.58894830393907749 - 228 0.36963770837383386 + 224 0.24064824107854058 + 225 0.26434582564888792 + 226 0.58748382882719508 + 227 0.58894830393833486 + 228 0.36963770836736520 229 0.59249438463404180 230 0.59249438463404180 231 0.59249438463404180 232 0.59249438463404180 - 233 0.38202886716686291 - 234 1.5191094530035455E-003 + 233 0.38202886716034601 + 234 1.5191094525696363E-003 235 0.59249438463404180 - 236 0.18725005757926655 + 236 0.18725005757243024 237 0.59249438463404180 - 238 3.1583048891195405E-002 + 238 3.1583048888550104E-002 239 0.59249438463404180 - 240 0.59249240279376736 + 240 0.59249240279376070 241 0.59249438463404180 - 242 0.54741747225992554 + 242 0.54741747225669868 243 0.59249438463404180 244 0.59249438463404180 - 245 2.5048839840976765E-003 - 246 3.0810211870836643E-003 - 247 0.17862677459442802 - 248 0.58724483982362796 - 249 2.0666684226736367E-002 + 245 2.5048839836288410E-003 + 246 3.0810211864754950E-003 + 247 0.17862677458883691 + 248 0.58724483982283504 + 249 2.0666684225086409E-002 250 0.59249438463404180 251 0.59249438463404180 - 252 0.58864191245547892 + 252 0.58864191245473696 253 0.59249438463404180 254 0.59249438463404180 - 255 0.15979233390310990 - 256 0.17486721660357232 - 257 0.57958269876553326 + 255 0.15979233389742692 + 256 0.17486721659793000 + 257 0.57958269876451129 258 0.59249438463404180 - 259 0.33202534479381346 + 259 0.33202534478948575 260 0.59249438463404180 261 0.59249438463404180 262 0.59249438463404180 263 0.59249438463404180 264 0.59249438463404180 - 265 0.22953212312884422 + 265 0.22953212312346205 266 0.59249438463404180 267 0.59249438463404180 - 268 0.41481239444834916 + 268 0.41481239444401741 269 0.59249438463404180 - 270 3.5306120994387950E-002 - 271 0.12502180074983588 - 272 0.11879184441533058 - 273 1.7328477003437281E-003 - 274 0.59246178661573878 + 270 3.5306120992895776E-002 + 271 0.12502180074692573 + 272 0.11879184441240102 + 273 1.7328477000867701E-003 + 274 0.59246178661571680 275 0.59249438463404180 276 0.59249438463404180 277 0.59249438463404180 - 278 0.13968562374644775 - 279 0.54869770717989508 + 278 0.13968562374239832 + 279 0.54869770717764432 280 0.59249438463404180 - 281 0.57552426026501613 + 281 0.57552426026359083 282 0.59249438463404180 283 0.59249438463404180 284 0.59249438463404180 @@ -1763,7 +1763,7 @@ The SCF is already converged - Total SCF energy = -40.171934306051 + Total SCF energy = -40.171934306030 NWChem Gradients Module ----------------------- @@ -1784,7 +1784,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.8 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 ok ok ok ok @@ -1795,7 +1795,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.8 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 ok ok ok ok @@ -1853,7 +1853,7 @@ 10 Bend 4 1 5 109.47288 0.00166 - Task times cpu: 0.4s wall: 0.9s + Task times cpu: 0.6s wall: 1.0s NWChem Input Module @@ -1875,7 +1875,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 31 current total bytes 0 0 - maximum total bytes 80120 26464952 + maximum total bytes 80104 26464968 maximum total K-bytes 81 26465 maximum total M-bytes 1 27 @@ -1933,4 +1933,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 0.9s wall: 2.2s + Total times cpu: 1.3s wall: 2.8s diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw index ca4165e..8bf73c2 100644 --- a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -3,7 +3,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 1.8 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.4 ok ok ok ok diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv index 691d291..fce1173 100644 --- a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv @@ -242,18 +242,18 @@ -8.999999999999785949e-03,0.000000000000000000e+00 -7.999999999999785061e-03,0.000000000000000000e+00 -6.999999999999784173e-03,0.000000000000000000e+00 --5.999999999999783284e-03,2.265584762863717128e-01 --4.999999999999782396e-03,2.744304388288470342e+00 --3.999999999999781508e-03,5.295877039852283197e+00 --2.999999999999780620e-03,6.772180687991299131e+00 --1.999999999999779732e-03,7.085471376322937331e+00 --9.999999999997788436e-04,3.576432274419106605e+00 -2.220446049250313081e-16,1.959407524909272169e+00 -1.000000000000222933e-03,1.959671832173791373e+00 -2.000000000000223821e-03,9.253045836271398983e+00 -3.000000000000224709e-03,1.219337913877859592e+01 -4.000000000000225597e-03,4.316969530543831368e+00 -5.000000000000226485e-03,2.903801273710542204e-03 +-5.999999999999783284e-03,2.265584763549744196e-01 +-4.999999999999782396e-03,2.744304388455899080e+00 +-3.999999999999781508e-03,5.295877039945081854e+00 +-2.999999999999780620e-03,6.772180688011119720e+00 +-1.999999999999779732e-03,7.085471376105219043e+00 +-9.999999999997788436e-04,3.576432274277649537e+00 +2.220446049250313081e-16,1.959407524830990788e+00 +1.000000000000222933e-03,1.959671832082649390e+00 +2.000000000000223821e-03,9.253045835882700132e+00 +3.000000000000224709e-03,1.219337913894470482e+01 +4.000000000000225597e-03,4.316969530902359686e+00 +5.000000000000226485e-03,2.903801281439048407e-03 6.000000000000227374e-03,0.000000000000000000e+00 7.000000000000228262e-03,0.000000000000000000e+00 8.000000000000229150e-03,0.000000000000000000e+00 diff --git a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv index 9bf3452..9b5c6e9 100644 --- a/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv @@ -1,289 +1,289 @@ -1.964826357364176213e+00,2.640344225294888880e-01,2.640472293514334323e-01,3.979188331918726742e-06,3.065462075390550933e-01,1.298071296938737697e-05,1.094696221694256399e+00 -1.688820173347430620e+00,2.817010291345250494e-01,1.033697625055940650e+00,1.484520481225784288e-03,3.926990816987241395e-01,3.780300363331884437e-03,1.402353675974374436e+00 -1.688820173347430620e+00,1.033684818233996161e+00,2.817138359564695937e-01,1.095412081118337993e-03,3.926990816987241395e-01,2.789443958921019803e-03,1.402353675974374436e+00 -1.844066046669562198e+00,5.474449691287804898e-01,5.474577759507248675e-01,1.344083110120144380e-03,3.926990816987241395e-01,3.422679534431188626e-03,1.402353675974374436e+00 -2.640282820486782311e-01,1.964832497844986925e+00,2.640472293514334323e-01,8.368287555893109183e-04,3.926990816987241395e-01,2.130966927575654070e-03,1.402353675974374436e+00 -1.033678677753185449e+00,1.688826313828241110e+00,2.817138359564695937e-01,9.841011395088096990e-04,3.926990816987241395e-01,2.505992973683103617e-03,1.402353675974374436e+00 -2.816948886537143926e-01,1.688826313828241110e+00,1.033697625055940650e+00,1.347157361336706735e-03,3.926990816987241395e-01,3.430508050869943322e-03,1.402353675974374436e+00 -5.474388286479697774e-01,1.844072187150372688e+00,5.474577759507248675e-01,1.138111635054434630e-03,3.926990816987241395e-01,2.898177480149000031e-03,1.402353675974374436e+00 -1.354988764198914897e+00,5.726876639680611447e-01,1.355007711501669876e+00,3.494674048981780622e-05,2.649745311891485433e-01,1.318871679213257629e-04,9.462410918948076510e-01 -1.354988764198914897e+00,1.354994904679725387e+00,5.727004707900055225e-01,1.115955100012124088e-03,3.926990816987241395e-01,2.841756326968639633e-03,1.402353675974374436e+00 -5.726815234872504323e-01,1.354994904679725387e+00,1.355007711501669876e+00,4.971205619482173266e-05,2.931685097928625749e-01,1.695681989513323103e-04,1.046923602697301670e+00 -1.154693414536548168e+00,1.154699555017358659e+00,1.154712361839303147e+00,9.704975457063154919e-04,3.926990816987241395e-01,2.471351706523403687e-03,1.402353675974374436e+00 --1.033692925438592480e+00,2.817010291345250494e-01,1.688839120650185599e+00,2.541269703895441905e-04,3.498428349288269512e-01,7.264032445919451448e-04,1.249311262591961125e+00 --2.640425297340850963e-01,1.964832497844986925e+00,2.640472293514334323e-01,-8.979850063244128788e-05,1.053065019711842826e-01,-8.527346265571848901e-04,3.760562910014382809e-01 --2.817091363391212577e-01,1.688826313828241110e+00,1.033697625055940650e+00,1.568911217235951323e-03,3.926990816987241395e-01,3.995199607926784927e-03,1.402353675974374436e+00 --5.474530763333766981e-01,1.844072187150372688e+00,5.474577759507248675e-01,6.716582205657514260e-04,3.814503160781220203e-01,1.760801321313347880e-03,1.362183610513595600e+00 --1.964840605049583022e+00,2.640344225294888880e-01,2.640472293514334323e-01,9.183518253206592302e-04,3.926990816987241395e-01,2.338563719955963870e-03,1.402353675974374436e+00 --1.688834421032837207e+00,1.033684818233996161e+00,2.817138359564695937e-01,7.351061017334246548e-04,3.926990816987241395e-01,1.871932316606211713e-03,1.402353675974374436e+00 --1.688834421032837207e+00,2.817010291345250494e-01,1.033697625055940650e+00,9.797880556699533391e-04,3.926990816987241395e-01,2.495009795876323468e-03,1.402353675974374436e+00 --1.844080294354968785e+00,5.474449691287804898e-01,5.474577759507248675e-01,9.442857907492309627e-04,3.926990816987241395e-01,2.404604020626868125e-03,1.402353675974374436e+00 --5.726957711726573530e-01,1.354994904679725387e+00,1.355007711501669876e+00,1.110792044404930673e-03,3.926990816987241395e-01,2.828608713827149117e-03,1.402353675974374436e+00 --1.355003011884321484e+00,1.354994904679725387e+00,5.727004707900055225e-01,8.646565420382545551e-04,3.926990816987241395e-01,2.201829803874134558e-03,1.402353675974374436e+00 --1.355003011884321484e+00,5.726876639680611447e-01,1.355007711501669876e+00,1.142537527684424044e-03,3.926990816987241395e-01,2.909447923183508707e-03,1.402353675974374436e+00 --1.154707662221954756e+00,1.154699555017358659e+00,1.154712361839303147e+00,1.547101181098319228e-03,3.926990816987241395e-01,3.939660806961712940e-03,1.402353675974374436e+00 --1.033692925438592480e+00,-2.817029958583106009e-01,1.688839120650185599e+00,8.125110921275836926e-04,3.926990816987241395e-01,2.069042506065588843e-03,1.402353675974374436e+00 --2.817091363391212577e-01,-1.033686784957781768e+00,1.688839120650185599e+00,9.031080276707193540e-04,3.926990816987241395e-01,2.299745707996275063e-03,1.402353675974374436e+00 --5.474530763333766981e-01,-5.474469358525659857e-01,1.844084993972317399e+00,-1.632041738423173975e-05,9.460801911324355842e-03,-1.725056452635012573e-03,3.378513206758589765e-02 --1.964840605049583022e+00,-2.640363892532744394e-01,2.640472293514334323e-01,7.621013291781122316e-04,3.926990816987241395e-01,1.940675098809603941e-03,1.402353675974374436e+00 --1.688834421032837207e+00,-2.817029958583106009e-01,1.033697625055940650e+00,1.115537814927995523e-03,3.926990816987241395e-01,2.840693719227558624e-03,1.402353675974374436e+00 --1.844080294354968785e+00,-5.474469358525659857e-01,5.474577759507248675e-01,5.483245641126332235e-04,3.926990816987241395e-01,1.396297036755751340e-03,1.402353675974374436e+00 --2.640425297340850963e-01,-1.964834464568772310e+00,2.640472293514334323e-01,-5.938706098519289437e-05,4.735026846710223974e-02,-1.254207481979822611e-03,1.690908538822541163e-01 --2.817091363391212577e-01,-1.688828280552026717e+00,1.033697625055940650e+00,1.157059955108421384e-03,3.926990816987241395e-01,2.946428980947068434e-03,1.402353675974374436e+00 --5.474530763333766981e-01,-1.844074153874158295e+00,5.474577759507248675e-01,-4.379882259660167636e-06,2.210775160219296490e-03,-1.981152284715243482e-03,7.894820276317543808e-03 --1.355003011884321484e+00,-5.726896306918466406e-01,1.355007711501669876e+00,1.478840739431308430e-03,3.926990816987241395e-01,3.765837019618661040e-03,1.402353675974374436e+00 --5.726957711726573530e-01,-1.354996871403510994e+00,1.355007711501669876e+00,1.573700128068696198e-03,3.926990816987241395e-01,4.007394469223707692e-03,1.402353675974374436e+00 --1.154707662221954756e+00,-1.154701521741144266e+00,1.154712361839303147e+00,1.214184746758087538e-03,3.926990816987241395e-01,3.091896068373292498e-03,1.402353675974374436e+00 -2.816948886537143926e-01,-1.033686784957781768e+00,1.688839120650185599e+00,1.639387002812901512e-04,3.141715932832467306e-01,5.218126138268918465e-04,1.121926964589890829e+00 -2.640282820486782311e-01,-1.964834464568772310e+00,2.640472293514334323e-01,8.482122314522225030e-04,3.926990816987241395e-01,2.159954710826048584e-03,1.402353675974374436e+00 -2.816948886537143926e-01,-1.688828280552026717e+00,1.033697625055940650e+00,1.129870498280474006e-03,3.926990816987241395e-01,2.877191597680644423e-03,1.402353675974374436e+00 -1.033678677753185449e+00,-1.688828280552026717e+00,2.817138359564695937e-01,1.032057315430764694e-03,3.926990816987241395e-01,2.628112372879322194e-03,1.402353675974374436e+00 -5.474388286479697774e-01,-1.844074153874158295e+00,5.474577759507248675e-01,9.195001301539712209e-04,3.926990816987241395e-01,2.341487854202330566e-03,1.402353675974374436e+00 -1.964826357364176213e+00,-2.640363892532744394e-01,2.640472293514334323e-01,-2.679805749900927693e-05,1.966568440809350962e-02,-1.362681152758680623e-03,7.022742375903924528e-02 -1.688820173347430620e+00,-1.033686784957781768e+00,2.817138359564695937e-01,2.979235935639082161e-04,3.721210674983409517e-01,8.006093166580429722e-04,1.328868263853396847e+00 -1.688820173347430620e+00,-2.817029958583106009e-01,1.033697625055940650e+00,1.527143547690431539e-03,3.926990816987241395e-01,3.888839110813212610e-03,1.402353675974374436e+00 -1.844066046669562198e+00,-5.474469358525659857e-01,5.474577759507248675e-01,1.032130716909809539e-03,3.926990816987241395e-01,2.628299288210845987e-03,1.402353675974374436e+00 -5.726815234872504323e-01,-1.354996871403510994e+00,1.355007711501669876e+00,1.127063293726644115e-03,3.926990816987241395e-01,2.870043109984450874e-03,1.402353675974374436e+00 -1.354988764198914897e+00,-1.354996871403510994e+00,5.727004707900055225e-01,1.184516750119967050e-03,3.926990816987241395e-01,3.016347135307842573e-03,1.402353675974374436e+00 -1.354988764198914897e+00,-5.726896306918466406e-01,1.355007711501669876e+00,9.027205948397336527e-04,3.926990816987241395e-01,2.298759118393595754e-03,1.402353675974374436e+00 -1.154693414536548168e+00,-1.154701521741144266e+00,1.154712361839303147e+00,1.291814432091334787e-03,3.926990816987241395e-01,3.289578438796567691e-03,1.402353675974374436e+00 -2.640282820486782311e-01,2.640344225294888880e-01,-1.964821657746827821e+00,9.282099304163720288e-04,3.926990816987241395e-01,2.363667178443997277e-03,1.402353675974374436e+00 -1.033678677753185449e+00,2.817010291345250494e-01,-1.688815473730082006e+00,-3.781110028436025767e-05,1.958294181296041936e-01,-1.930818190928599209e-04,6.993194463048459930e-01 -2.816948886537143926e-01,1.033684818233996161e+00,-1.688815473730082006e+00,1.164338540716936725e-03,3.926990816987241395e-01,2.964963747000072623e-03,1.402353675974374436e+00 -5.474388286479697774e-01,5.474449691287804898e-01,-1.844061347052213806e+00,1.361740537313480990e-03,3.926990816987241395e-01,3.467643803552864726e-03,1.402353675974374436e+00 -1.688820173347430620e+00,1.033684818233996161e+00,-2.816901890363660566e-01,6.343166145468088438e-04,3.926990816987241395e-01,1.615273995047057090e-03,1.402353675974374436e+00 -2.640282820486782311e-01,1.964832497844986925e+00,-2.640235824313299506e-01,-1.270761539425992561e-04,1.482632860538054542e-01,-8.570979190120115885e-04,5.294577295933355909e-01 -1.033678677753185449e+00,1.688826313828241110e+00,-2.816901890363660566e-01,1.181385661855247115e-03,3.926990816987241395e-01,3.008373884514447313e-03,1.402353675974374436e+00 -2.816948886537143926e-01,1.688826313828241110e+00,-1.033673978135837279e+00,-6.697901311026793406e-06,3.437952012878591618e-03,-1.948224200319379059e-03,1.227714773925191183e-02 -5.474388286479697774e-01,1.844072187150372688e+00,-5.474341290306214969e-01,6.408891115240634853e-04,3.925888740230478735e-01,1.632468859742669401e-03,1.401960117276868312e+00 -1.354988764198914897e+00,5.726876639680611447e-01,-1.354984064581566283e+00,-3.452826436626064363e-07,1.515191887904819156e-04,-2.278804727103292665e-03,5.410847676593329636e-04 -1.354988764198914897e+00,1.354994904679725387e+00,-5.726768238699022628e-01,1.237619983701819353e-03,3.926990816987241395e-01,3.151573409207287808e-03,1.402353675974374436e+00 -5.726815234872504323e-01,1.354994904679725387e+00,-1.354984064581566283e+00,1.283691866190774487e-03,3.926990816987241395e-01,3.268894494577946359e-03,1.402353675974374436e+00 -1.154693414536548168e+00,1.154699555017358659e+00,-1.154688714919199555e+00,1.543922396295071935e-03,3.926990816987241395e-01,3.931566097930317555e-03,1.402353675974374436e+00 --2.640425297340850963e-01,2.640344225294888880e-01,-1.964821657746827821e+00,8.716729497190565295e-04,3.926990816987241395e-01,2.219696939316495848e-03,1.402353675974374436e+00 --2.817091363391212577e-01,1.033684818233996161e+00,-1.688815473730082006e+00,-1.013907387845934278e-04,1.266285230462420031e-01,-8.006943170897422822e-04,4.521985995203823272e-01 --1.033692925438592480e+00,2.817010291345250494e-01,-1.688815473730082006e+00,1.122612413558900278e-03,3.926990816987241395e-01,2.858709036707552872e-03,1.402353675974374436e+00 --5.474530763333766981e-01,5.474449691287804898e-01,-1.844061347052213806e+00,7.224417050247135133e-04,3.926990816987241395e-01,1.839682695206721870e-03,1.402353675974374436e+00 --1.964840605049583022e+00,2.640344225294888880e-01,-2.640235824313299506e-01,1.196164252353948713e-03,3.926990816987241395e-01,3.046007256191236075e-03,1.402353675974374436e+00 --1.688834421032837207e+00,1.033684818233996161e+00,-2.816901890363660566e-01,-4.420253532383041777e-05,3.378227736928074432e-02,-1.308453389350983532e-03,1.206386850885032003e-01 --1.688834421032837207e+00,2.817010291345250494e-01,-1.033673978135837279e+00,1.434218820293451995e-03,3.926990816987241395e-01,3.652208235602073978e-03,1.402353675974374436e+00 --1.844080294354968785e+00,5.474449691287804898e-01,-5.474341290306214969e-01,8.989029510902917354e-04,3.926990816987241395e-01,2.289037568414594749e-03,1.402353675974374436e+00 --1.355003011884321484e+00,5.726876639680611447e-01,-1.354984064581566283e+00,2.291643075735681127e-04,3.564590876433944566e-01,6.428909109558923361e-04,1.272938326539534870e+00 --2.640425297340850963e-01,-2.640363892532744394e-01,-1.964821657746827821e+00,7.339249469687829592e-04,3.926990816987241395e-01,1.868924530696623254e-03,1.402353675974374436e+00 --1.033692925438592480e+00,-2.817029958583106009e-01,-1.688815473730082006e+00,1.226430469770567857e-03,3.926990816987241395e-01,3.123079545960019340e-03,1.402353675974374436e+00 --2.817091363391212577e-01,-1.033686784957781768e+00,-1.688815473730082006e+00,1.196284329719613957e-03,3.926990816987241395e-01,3.046313030692021119e-03,1.402353675974374436e+00 --5.474530763333766981e-01,-5.474469358525659857e-01,-1.844061347052213806e+00,8.980399587943556491e-04,3.926990816987241395e-01,2.286839976578619333e-03,1.402353675974374436e+00 --1.964840605049583022e+00,-2.640363892532744394e-01,-2.640235824313299506e-01,8.661046982241977794e-04,3.926990816987241395e-01,2.205517503319926256e-03,1.402353675974374436e+00 --1.688834421032837207e+00,-2.817029958583106009e-01,-1.033673978135837279e+00,1.217867631289973719e-03,3.926990816987241395e-01,3.101274456822674525e-03,1.402353675974374436e+00 --1.844080294354968785e+00,-5.474469358525659857e-01,-5.474341290306214969e-01,-8.942875572607526368e-05,9.434880975065251807e-02,-9.478525056375369448e-04,3.369256673717970219e-01 --2.817091363391212577e-01,-1.688828280552026717e+00,-1.033673978135837279e+00,-5.062388788746691138e-05,4.607997811389857867e-02,-1.098609199907536445e-03,1.645545653361642213e-01 --1.355003011884321484e+00,-5.726896306918466406e-01,-1.354984064581566283e+00,7.503469535136211843e-04,3.926990816987241395e-01,1.910742826970198696e-03,1.402353675974374436e+00 --5.726957711726573530e-01,-1.354996871403510994e+00,-1.354984064581566283e+00,-9.637285403319886107e-05,1.486510960255051361e-01,-6.483157986044279239e-04,5.308426239430753535e-01 -2.640282820486782311e-01,-2.640363892532744394e-01,-1.964821657746827821e+00,8.444185624989299132e-04,3.926990816987241395e-01,2.150294212164116214e-03,1.402353675974374436e+00 -2.816948886537143926e-01,-1.033686784957781768e+00,-1.688815473730082006e+00,1.236675556277851921e-03,3.926990816987241395e-01,3.149168444520632475e-03,1.402353675974374436e+00 -5.474388286479697774e-01,-5.474469358525659857e-01,-1.844061347052213806e+00,7.250252672495928084e-04,3.926990816987241395e-01,1.846261682388722434e-03,1.402353675974374436e+00 -2.640282820486782311e-01,-1.964834464568772310e+00,-2.640235824313299506e-01,7.666467610134083824e-04,3.926990816987241395e-01,1.952249945930798402e-03,1.402353675974374436e+00 -2.816948886537143926e-01,-1.688828280552026717e+00,-1.033673978135837279e+00,1.449054982015114592e-03,3.926990816987241395e-01,3.689988211194287701e-03,1.402353675974374436e+00 -1.033678677753185449e+00,-1.688828280552026717e+00,-2.816901890363660566e-01,1.153126938345037499e-03,3.926990816987241395e-01,2.936413636000575252e-03,1.402353675974374436e+00 -5.474388286479697774e-01,-1.844074153874158295e+00,-5.474341290306214969e-01,1.326107057343164052e-03,3.926990816987241395e-01,3.376903891923392891e-03,1.402353675974374436e+00 -5.726815234872504323e-01,-1.354996871403510994e+00,-1.354984064581566283e+00,1.322071020900966254e-03,3.926990816987241395e-01,3.366626209518996070e-03,1.402353675974374436e+00 -1.354988764198914897e+00,-1.354996871403510994e+00,-5.726768238699022628e-01,-8.007653825882999772e-06,4.028115084328511702e-03,-1.987940676530566050e-03,1.438465802191426016e-02 --1.939549348441674814e+00,-6.781199765131732393e-01,-5.261120568664379030e-04,-2.617072957187923017e-04,1.428098396381947965e-01,-1.832557871235072217e-03,5.099831217216316270e-01 --1.760145335411290146e+00,-6.666366826411045388e-01,4.997466268011678814e-01,-5.800637657898523943e-05,2.478954905845922804e-02,-2.339952874584099764e-03,8.852507395102049426e-02 --1.861055149369325923e+00,-4.939031279806677666e-01,1.836907364756390493e-01,-2.995495126254187656e-05,1.495469068422528372e-02,-2.003047197367938820e-03,5.340416219809866055e-02 --1.334303378894821313e+00,-1.032849285453848909e+00,9.255885833176367150e-01,-9.080271221872898596e-06,9.371784299193044662e-03,-9.688946023496031222e-04,3.346724444977227514e-02 --8.455139339088558748e-01,-1.521638730439814458e+00,9.255885833176367150e-01,-3.676396346153777803e-05,4.874380198479350002e-02,-7.542284755097058459e-04,1.740672516947326109e-01 --1.018247488569292702e+00,-1.205582840114285625e+00,1.026498397275672270e+00,-8.290274764935633543e-08,4.329760524302766827e-05,-1.914719005451378771e-03,1.546185328745689088e-04 --1.939549348441674814e+00,-1.021365991581780319e+00,-5.261120568664379030e-04,-3.792614412876946857e-04,1.659153498462327403e-01,-2.285873137350987253e-03,5.924943846340418041e-01 --1.760145335411290146e+00,-1.032849285453848909e+00,4.997466268011678814e-01,-3.396043688623017831e-04,1.646647815069362530e-01,-2.062398320724073177e-03,5.880285246679748390e-01 --1.760145335411290146e+00,-1.521638730439814458e+00,1.095718181520233779e-02,-7.218324912226720732e-04,1.659153498462327403e-01,-4.350607052883611811e-03,5.924943846340418041e-01 --1.861055149369325923e+00,-1.205582840114285625e+00,1.836907364756390493e-01,-4.849656630992484323e-04,1.659153498462327403e-01,-2.922970439737526335e-03,5.924943846340418041e-01 --8.340306400367870632e-01,-2.126884699986667737e+00,-5.261120568664379030e-04,-5.099381471530602811e-04,1.659153498462327403e-01,-3.073483843572409092e-03,5.924943846340418041e-01 --1.334303378894821313e+00,-1.947480686956283513e+00,1.095718181520233779e-02,-7.924096188550775301e-04,1.659153498462327403e-01,-4.775987391097135347e-03,5.924943846340418041e-01 --8.455139339088558748e-01,-1.947480686956283513e+00,4.997466268011678814e-01,-4.267791339742854021e-04,1.659153498462327403e-01,-2.572270343701269033e-03,5.924943846340418041e-01 --1.018247488569292702e+00,-2.048390500914318846e+00,1.836907364756390493e-01,-5.981089767031003146e-04,1.659153498462327403e-01,-3.604904412144003308e-03,5.924943846340418041e-01 --1.543154927423916023e+00,-1.221990591157985584e+00,7.085981753302624808e-01,-3.091687541603491520e-04,1.628271509210008350e-01,-1.898754307322795144e-03,5.814662276640655270e-01 --1.543154927423916023e+00,-1.730490278968909168e+00,2.000984875193387857e-01,-7.502037461577410219e-04,1.659153498462327403e-01,-4.521605426218947878e-03,5.924943846340418041e-01 --1.034655239612992217e+00,-1.730490278968909168e+00,7.085981753302624808e-01,-3.822227186040704958e-04,1.659153498462327403e-01,-2.303721258812444894e-03,5.924943846340418041e-01 --1.412962954918790759e+00,-1.600298306463783904e+00,5.784062028251374388e-01,-5.699903352744111352e-04,1.659153498462327403e-01,-3.435428583326784364e-03,5.924943846340418041e-01 --4.907846249681802053e-01,-2.126884699986667737e+00,-5.261120568664379030e-04,-3.581521824075617477e-04,1.659153498462327403e-01,-2.158644047940654846e-03,5.924943846340418041e-01 --4.793013310961114493e-01,-1.947480686956283513e+00,4.997466268011678814e-01,-2.270158333553957660e-04,1.516838695512567337e-01,-1.496637935378375764e-03,5.416728532469942126e-01 -9.488113889854127292e-03,-1.947480686956283513e+00,1.095718181520233779e-02,-3.992688780846494521e-05,2.493302302445606078e-02,-1.601365697585160420e-03,8.903742871068005826e-02 --3.065677764356746771e-01,-2.048390500914318846e+00,1.836907364756390493e-01,-2.165329828224822454e-04,1.583700367749234506e-01,-1.367259787469900928e-03,5.655495864028966535e-01 --2.901600253919749406e-01,-1.730490278968909168e+00,7.085981753302624808e-01,-6.052993036586469567e-07,4.959981591171882739e-04,-1.220366028648171581e-03,1.771241324796740940e-03 --1.334303378894821313e+00,-6.666366826411045388e-01,-1.269886822499976642e+00,-9.908314924088817499e-05,3.540680638398210900e-02,-2.798420963651581522e-03,1.264399826765665313e-01 --1.939549348441674814e+00,-6.781199765131732393e-01,-3.437721271254733924e-01,-2.564289954697452690e-04,1.599875004971046399e-01,-1.602806435958951470e-03,5.713256533769880408e-01 --1.760145335411290146e+00,-6.666366826411045388e-01,-8.440448659835076972e-01,-2.508316382650128615e-04,1.489123086843308075e-01,-1.684425152501892869e-03,5.317754311468270156e-01 --1.861055149369325923e+00,-4.939031279806677666e-01,-5.279889756579788651e-01,-4.106438518320752599e-05,7.867053598979567575e-02,-5.219792221643688220e-04,2.809375434720369213e-01 --1.543154927423916023e+00,-4.774953769369680301e-01,-1.052896414512602297e+00,-2.143172443600934474e-05,1.131437491431696966e-02,-1.894203135242592635e-03,4.040436046809375847e-02 --8.340306400367870632e-01,-1.021365991581780319e+00,-1.449290835530361310e+00,-2.207552594768946789e-05,3.588009054012589877e-02,-6.152583679520449555e-04,1.281301108359643171e-01 --1.334303378894821313e+00,-1.032849285453848909e+00,-1.269886822499976642e+00,-3.689969966712354672e-04,1.656908306232076633e-01,-2.227021225515852555e-03,5.916926120493590791e-01 --8.455139339088558748e-01,-1.521638730439814458e+00,-1.269886822499976642e+00,-3.646831398482219561e-04,1.659153498462327403e-01,-2.198007237945154117e-03,5.924943846340418041e-01 --1.018247488569292702e+00,-1.205582840114285625e+00,-1.370796636458012197e+00,-2.845934809256352302e-04,1.623513179998627987e-01,-1.752948386448428646e-03,5.797669977009572984e-01 --1.939549348441674814e+00,-1.021365991581780319e+00,-3.437721271254733924e-01,-3.968871023879399335e-04,1.659153498462327403e-01,-2.392105991132029152e-03,5.924943846340418041e-01 --1.760145335411290146e+00,-1.032849285453848909e+00,-8.440448659835076972e-01,-4.835997312410414894e-04,1.659153498462327403e-01,-2.914737736377211088e-03,5.924943846340418041e-01 --1.760145335411290146e+00,-1.521638730439814458e+00,-3.552554209975421484e-01,-7.824504475810619124e-04,1.659153498462327403e-01,-4.715961773917979466e-03,5.924943846340418041e-01 --1.861055149369325923e+00,-1.205582840114285625e+00,-5.279889756579788651e-01,-5.860089159391548754e-04,1.659153498462327403e-01,-3.531975290304706621e-03,5.924943846340418041e-01 --8.340306400367870632e-01,-2.126884699986667737e+00,-3.437721271254733924e-01,-5.520663409685451018e-04,1.659153498462327403e-01,-3.327397624633223784e-03,5.924943846340418041e-01 --1.334303378894821313e+00,-1.947480686956283513e+00,-3.552554209975421484e-01,-8.529703621838623153e-04,1.659153498462327403e-01,-5.140997279482454989e-03,5.924943846340418041e-01 --8.455139339088558748e-01,-1.947480686956283513e+00,-8.440448659835076972e-01,-6.279252751027420082e-04,1.659153498462327403e-01,-3.784612307931071399e-03,5.924943846340418041e-01 --1.018247488569292702e+00,-2.048390500914318846e+00,-5.279889756579788651e-01,-7.119718894908665325e-04,1.659153498462327403e-01,-4.291175531080812511e-03,5.924943846340418041e-01 --1.543154927423916023e+00,-1.221990591157985584e+00,-1.052896414512602297e+00,-5.736171568097306805e-04,1.659153498462327403e-01,-3.457288052861585102e-03,5.924943846340418041e-01 --1.543154927423916023e+00,-1.730490278968909168e+00,-5.443967267016786016e-01,-8.847376342843127047e-04,1.659153498462327403e-01,-5.332464025204847191e-03,5.924943846340418041e-01 --1.034655239612992217e+00,-1.730490278968909168e+00,-1.052896414512602297e+00,-6.517186953998765951e-04,1.659153498462327403e-01,-3.928019294199586176e-03,5.924943846340418041e-01 --1.412962954918790759e+00,-1.600298306463783904e+00,-9.227044420074771436e-01,-8.488635269299208601e-04,1.659153498462327403e-01,-5.116244685718541671e-03,5.924943846340418041e-01 --4.793013310961114493e-01,-1.521638730439814458e+00,-1.269886822499976642e+00,-8.047625418752285705e-05,1.284866261638454299e-01,-6.263395389096759530e-04,4.588340052515058054e-01 --4.907846249681802053e-01,-2.126884699986667737e+00,-3.437721271254733924e-01,-3.940881097174694426e-04,1.659153498462327403e-01,-2.375235986801118530e-03,5.924943846340418041e-01 --4.793013310961114493e-01,-1.947480686956283513e+00,-8.440448659835076972e-01,-3.957867011234649174e-04,1.659153498462327403e-01,-2.385473685769717422e-03,5.924943846340418041e-01 -9.488113889854127292e-03,-1.947480686956283513e+00,-3.552554209975421484e-01,-1.018609987021204641e-04,5.806920511570823340e-02,-1.754131100970868305e-03,2.073688660097214864e-01 --3.065677764356746771e-01,-2.048390500914318846e+00,-5.279889756579788651e-01,-3.101749499480041853e-04,1.659153498462327403e-01,-1.869477117309932849e-03,5.924943846340418041e-01 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--1.119112224126407540e+00,1.998941377651311191e+00,-6.053205569001151032e-01,-8.142651690683142506e-04,1.659153498462327403e-01,-4.907714505155550723e-03,5.924943846340418041e-01 --8.030563338008785967e-01,2.099851191609346746e+00,-7.780541115605519309e-01,-7.745592865003485868e-04,1.659153498462327403e-01,-4.668400405497114686e-03,5.924943846340418041e-01 --1.724358193673260820e+00,1.072826682276807997e+00,-5.938372630280462916e-01,-2.832865610746484368e-04,1.658394614055711258e-01,-1.708197546432286412e-03,5.922233821319085045e-01 --1.544954180642876151e+00,1.573099421134842357e+00,-6.053205569001151032e-01,-6.411430262261994320e-04,1.659153498462327403e-01,-3.864277939445619984e-03,5.924943846340418041e-01 --1.544954180642876151e+00,1.084309976148877031e+00,-1.094110001886080541e+00,-4.432177237047583746e-04,1.659153498462327403e-01,-2.671348516671449153e-03,5.924943846340418041e-01 --1.645863994600911706e+00,1.257043530809313747e+00,-7.780541115605519309e-01,-4.724124015025388604e-04,1.659153498462327403e-01,-2.847309799487279889e-03,5.924943846340418041e-01 --8.194640848445782222e-01,1.781950969663936846e+00,-1.302961550415175251e+00,-8.306375974130866206e-04,1.659153498462327403e-01,-5.006393912214307171e-03,5.924943846340418041e-01 --1.327963772655502028e+00,1.781950969663936846e+00,-7.944618626042515563e-01,-8.422047110481017344e-04,1.659153498462327403e-01,-5.076110871167986704e-03,5.924943846340418041e-01 --1.327963772655502028e+00,1.273451281853013262e+00,-1.302961550415175251e+00,-6.213804990041089113e-04,1.659153498462327403e-01,-3.745165830527391170e-03,5.924943846340418041e-01 --1.197771800150376986e+00,1.651758997158811804e+00,-1.172769577910049987e+00,-9.209302382286775959e-04,1.659153498462327403e-01,-5.550602997746613594e-03,5.924943846340418041e-01 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+36,55 @@ Given charge was None, calculated charge: 0 SP-NoInitXYZ-Mol_Methane_0 finished successfully. Wall clock time for this job: 4.69 s So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +NaN value encountered in sigma matrix, segment number 1... +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : ValueError +Exception message : NaN value encountered in sigma matrix... +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 105, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 215, in generateSP + sigmaMatrix,avgSigmaMatrix=getSigmaMatrix(segmentCoordinates, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 593, in getSigmaMatrix + raise ValueError('NaN value encountered in sigma matrix...') + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 4.05 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 4.87 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz index 37ee112..7898279 100644 --- a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -1,291 +1,431 @@ - 289 + 429 cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q - Bq 1.9648263573637299 0.26403442252974657 0.26404722935203173 -3.9791891032889762E-006 - Bq 1.6888201733469843 0.28170102913478268 1.0336976250565391 -1.4845204799635878E-003 - Bq 1.6888201733469843 1.0336848182342542 0.28171383595706789 -1.0954120807244536E-003 - Bq 1.8440660466691159 0.54744496912903817 0.54745777595132328 -1.3440831106811258E-003 - Bq 0.26402828204823203 1.9648324978452443 0.26404722935203173 -8.3682875553314133E-004 - Bq 1.0336786777527394 1.6888263138284987 0.28171383595706789 -9.8410114002375152E-004 - Bq 0.28169488865326819 1.6888263138284987 1.0336976250565393 -1.3471573615724765E-003 - Bq 0.54743882864752358 1.8440721871506303 0.54745777595132328 -1.1381116351981667E-003 - Bq 1.3549887641984686 0.57268766396831883 1.3550077115022683 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-0.60532055690033160 3.5822549371153730E-004 - Bq -0.26411017632599265 1.9989413776514455 -1.0941100018862973 6.4324902308043907E-004 - Bq -9.1376621665555949E-002 2.0998511916094813 -0.77805411156076820 4.7604932226248805E-004 - Bq 0.43353081718906750 1.7819509696640716 -0.79446186260446794 9.8475489323005178E-005 - Bq -7.4968870621856212E-002 1.7819509696640716 -1.3029615504153915 4.8999038533797576E-004 - Bq 0.30333884468394240 1.6517589971589464 -1.1727695779102665 2.1955050773801241E-004 - Bq -0.61883948526666832 1.0728266822769428 -1.6993559714331505 2.8404785878281933E-004 - Bq -0.63032277913873713 1.5730994211349769 -1.5199519584027659 6.1983533270479612E-004 - Bq -1.1191122241247029 1.0843099761490114 -1.5199519584027659 4.5051756924453399E-004 - Bq -0.80305633379917396 1.2570435308094481 -1.6208617723608014 4.6479606501727668E-004 - Bq -0.61883948526666832 2.1783453906818306 -0.59383726302826279 6.0487297993387602E-004 - Bq -0.63032277913873713 1.9989413776514455 -1.0941100018862970 8.0279785645604818E-004 - Bq -1.1191122241247029 1.9989413776514455 -0.60532055690033160 8.1426516916991852E-004 - Bq -0.80305633379917396 2.0998511916094813 -0.77805411156076820 7.7455928689258594E-004 - Bq -1.7243581936715562 1.0728266822769428 -0.59383726302826279 2.8328656080756212E-004 - Bq -1.5449541806411715 1.5730994211349769 -0.60532055690033160 6.4114302625496581E-004 - Bq -1.5449541806411715 1.0843099761490114 -1.0941100018862973 4.4321772307194236E-004 - Bq -1.6458639945992071 1.2570435308094481 -0.77805411156076820 4.7241240162028582E-004 - Bq -0.81946408484287359 1.7819509696640716 -1.3029615504153915 8.3063759706914029E-004 - Bq -1.3279637726537974 1.7819509696640716 -0.79446186260446794 8.4220471094248787E-004 - Bq -1.3279637726537974 1.2734512818531480 -1.3029615504153915 6.2138049913424635E-004 - Bq -1.1977718001486723 1.6517589971589464 -1.1727695779102665 9.2093023785842526E-004 - Bq -0.61883948526666832 0.72958066720833570 -1.6993559714331505 5.2044016803068375E-005 - Bq -1.1191122241247029 0.71809737333626700 -1.5199519584027659 1.7252911290954208E-004 - Bq -0.80305633379917396 0.54536381867583028 -1.6208617723608014 5.0972072727390015E-007 - Bq -1.7243581936715562 0.72958066720833570 -0.59383726302826279 7.8691111522071318E-005 - Bq -1.5449541806411715 0.71809737333626700 -1.0941100018862970 1.6184094211264463E-004 - Bq -1.6458639945992071 0.54536381867583028 -0.77805411156076820 1.8766721865590615E-006 - Bq -1.3279637726537974 0.52895606763213054 -1.3029615504153915 1.7674336500580784E-005 - Bq 0.31853790771936719 0.30679010672253249 2.3497986206811032 6.9185244812687921E-004 - Bq 0.81881064657740144 0.31827340059460130 2.1703946076507186 7.4717676385777142E-004 - Bq 0.33002120159143594 0.80706284558056707 2.1703946076507186 7.4205409906326467E-004 - Bq 0.50275475625187271 0.49100695525503796 2.2713044216087543 7.5117803605729541E-004 - Bq 1.4240566161242549 0.30679010672253249 1.2442799122762156 4.1691517122020190E-006 - Bq 1.2446526030938703 0.31827340059460130 1.7445526511342497 3.9370911340000386E-004 - Bq 1.2446526030938703 0.80706284558056707 1.2557632061482844 1.6896292125760511E-005 - Bq 1.3455624170519058 0.49100695525503796 1.4284967608087211 1.1835800579466014E-004 - Bq 0.31853790771936719 1.4123088151274203 1.2442799122762156 3.0350443384078373E-006 - Bq 0.81881064657740144 1.2329048020970357 1.2557632061482844 2.1580649807419895E-005 - Bq 0.33002120159143594 1.2329048020970357 1.7445526511342502 3.9437490889388693E-004 - Bq 0.50275475625187271 1.3338146160550712 1.4284967608087211 1.3668394777673434E-004 - Bq 1.0276621951064961 0.50741470629873775 1.9534041996633444 6.1706780038297106E-004 - Bq 1.0276621951064961 1.0159143941096616 1.4449045118524206 2.9842313724289324E-004 - Bq 0.51916250729557245 1.0159143941096616 1.9534041996633444 6.1526251364099616E-004 - Bq 0.89747022260137099 0.88572242160453640 1.8232122271582192 5.8948564662635700E-004 - Bq -2.4708107349239776E-002 0.30679010672253249 2.3497986206811032 6.5487367125141593E-004 - Bq -3.6191401221308553E-002 0.80706284558056685 2.1703946076507186 6.8889552972639699E-004 - Bq -0.52498084620727437 0.31827340059460130 2.1703946076507186 5.6880164655864914E-004 - Bq -0.20892495588174526 0.49100695525503796 2.2713044216087543 6.5370340167554997E-004 - Bq -2.4708107349239776E-002 1.4123088151274203 1.2442799122762156 2.5322112139402455E-008 - Bq -3.6191401221308553E-002 1.2329048020970357 1.7445526511342497 3.5133747052476429E-004 - Bq -0.20892495588174526 1.3338146160550712 1.4284967608087211 4.3196934214089569E-005 - Bq -0.95082280272374287 0.31827340059460130 1.7445526511342502 2.0357490262162695E-004 - Bq -0.22533270692544499 1.0159143941096616 1.9534041996633444 5.0258517484824260E-004 - Bq -0.73383239473636874 1.0159143941096616 1.4449045118524206 3.4455161640312001E-006 - Bq -0.73383239473636874 0.50741470629873775 1.9534041996633444 4.0320817736457860E-004 - Bq -0.60364042223124359 0.88572242160453640 1.8232122271582192 3.7204611583330650E-004 - Bq -2.4708107349239776E-002 -3.6455908346074428E-002 2.3497986206811032 6.2019779192844986E-004 - Bq -0.52498084620727403 -4.7939202218143205E-002 2.1703946076507186 5.1467849554159601E-004 - Bq -3.6191401221308553E-002 -0.53672864720410896 2.1703946076507186 5.1427495960904978E-004 - Bq -0.20892495588174526 -0.22067275687857993 2.2713044216087543 5.5831469874066458E-004 - Bq -0.95082280272374287 -4.7939202218143205E-002 1.7445526511342497 1.2645472492125431E-004 - Bq -3.6191401221308553E-002 -0.96257060372057746 1.7445526511342502 1.2074293510087243E-004 - Bq -0.73383239473636874 -0.23708050792227967 1.9534041996633444 3.4905072422911104E-004 - Bq -0.22533270692544499 -0.74558019573320333 1.9534041996633444 3.4649912507554086E-004 - Bq -0.60364042223124359 -0.61538822322807818 1.8232122271582192 4.9641504053700330E-005 - Bq 0.31853790771936719 -3.6455908346074428E-002 2.3497986206811032 6.5768445067311998E-004 - Bq 0.33002120159143594 -0.53672864720410873 2.1703946076507186 5.7477545636757635E-004 - Bq 0.81881064657740177 -4.7939202218143205E-002 2.1703946076507186 6.9943547815878989E-004 - Bq 0.50275475625187271 -0.22067275687857993 2.2713044216087543 6.6216020411857357E-004 - Bq 0.33002120159143594 -0.96257060372057746 1.7445526511342497 1.8091220797036568E-004 - Bq 1.4240566161242549 -3.6455908346074428E-002 1.2442799122762156 2.5860652301971257E-007 - Bq 1.2446526030938703 -4.7939202218143205E-002 1.7445526511342502 3.6727392685154369E-004 - Bq 1.3455624170519058 -0.22067275687857993 1.4284967608087211 6.0792606472929883E-005 - Bq 0.51916250729557245 -0.74558019573320333 1.9534041996633444 4.1299991430652377E-004 - Bq 1.0276621951064961 -0.74558019573320333 1.4449045118524206 1.0216625756580069E-005 - Bq 1.0276621951064961 -0.23708050792227967 1.9534041996633444 5.2352666581921765E-004 - Bq 0.89747022260137099 -0.61538822322807818 1.8232122271582192 4.1425734711259850E-004 - Bq 2.2398575498306843 -1.5003798987255601E-002 -0.30668234558415997 4.6364001082985267E-004 - Bq 2.0604535368002996 -3.5205051151868247E-003 0.19359039327387434 1.6334808662417743E-004 - Bq 2.0604535368002996 0.48526893987077896 -0.29519905171209115 3.8064334691367981E-004 - Bq 2.1613633507583350 0.16921304954524988 -0.12246549705165446 3.3843466190461389E-004 - Bq 1.6346115802838308 0.91111089638724752 -0.29519905171209115 1.8670694268054976E-006 - Bq 1.8434631288129253 0.18562080058894961 0.40244194180296899 2.5017251505182475E-007 - Bq 1.8434631288129253 0.69412048839987339 -0.10605774600795473 6.9479700839369466E-005 - Bq 1.6346115802838310 -1.2843645094303657 -0.29519905171209115 3.1017136042051329E-004 - Bq 1.3185556899583020 -1.3852743233884013 -0.12246549705165446 5.9773417903966720E-006 - Bq 2.2398575498306843 -0.35824981405586259 -0.30668234558415997 5.1172550913957423E-004 - Bq 2.0604535368002996 -0.85852255291389679 -0.29519905171209115 5.5847566158258571E-004 - Bq 2.0604535368002996 -0.36973310792793135 0.19359039327387459 2.9640330766204584E-004 - Bq 2.1613633507583350 -0.54246666258836806 -0.12246549705165446 4.5671858948169382E-004 - Bq 1.8434631288129253 -1.0673741014429914 -0.10605774600795473 3.8662977680073044E-004 - Bq 1.8434631288129253 -0.55887441363206780 0.40244194180296899 1.3286867409009008E-004 - Bq 1.7132711563078002 -0.93718212893786634 0.27224996929784384 9.1867945450768381E-005 - Bq 1.1343388414257964 -1.5003798987255601E-002 -1.7554470690576547 2.0389831909654299E-004 - Bq 1.6346115802838308 -3.5205051151868247E-003 -1.5760430560272700 5.9577219159171455E-004 - Bq 1.1458221352978653 0.48526893987077896 -1.5760430560272700 1.8129682582964359E-005 - Bq 1.3185556899583020 0.16921304954524988 -1.6769528699853056 3.0389688970307164E-004 - Bq 2.2398575498306843 -1.5003798987255601E-002 -0.64992836065276693 5.9017958003307564E-004 - Bq 2.0604535368002996 -3.5205051151868247E-003 -1.1502010995108012 7.8748089433064319E-004 - Bq 2.0604535368002996 0.48526893987077896 -0.66141165452483575 5.0707430840841311E-004 - Bq 2.1613633507583350 0.16921304954524988 -0.83414520918527235 6.4507146863867538E-004 - Bq 1.6346115802838308 0.91111089638724752 -0.66141165452483575 9.0248221336984596E-005 - Bq 1.8434631288129253 0.18562080058894961 -1.3590526480398959 6.7754459683814626E-004 - Bq 1.8434631288129253 0.69412048839987339 -0.85055296022897209 4.1758327819680865E-004 - Bq 1.3349634410020017 0.69412048839987339 -1.3590526480398959 9.4191700919664493E-005 - Bq 1.7132711563078002 0.56392851589474824 -1.2288606755347709 4.9396221113811375E-004 - Bq 0.79109282635718947 -1.5003798987255601E-002 -1.7554470690576547 6.1538214209781685E-006 - Bq 0.79109282635718947 -0.35824981405586259 -1.7554470690576547 5.0619299723611515E-005 - Bq 0.77960953248512077 -0.85852255291389712 -1.5760430560272700 3.5455409185554409E-005 - Bq 0.77960953248512077 -1.2843645094303657 -1.1502010995108014 3.4440980792663275E-007 - Bq 1.1343388414257964 -0.35824981405586259 -1.7554470690576547 2.9537216768252917E-004 - Bq 1.1458221352978653 -0.85852255291389679 -1.5760430560272700 3.6431175630317745E-004 - Bq 1.6346115802838310 -0.36973310792793135 -1.5760430560272700 6.6717130298723116E-004 - Bq 1.3185556899583020 -0.54246666258836806 -1.6769528699853056 4.5308206495928307E-004 - Bq 1.1343388414257964 -1.4637685224607504 -0.64992836065276693 1.4902952195905326E-005 - Bq 1.1458221352978653 -1.2843645094303657 -1.1502010995108012 1.8216467426844599E-004 - Bq 1.6346115802838310 -1.2843645094303657 -0.66141165452483575 4.2756522836338737E-004 - Bq 1.3185556899583020 -1.3852743233884013 -0.83414520918527235 2.3260964617924018E-004 - Bq 2.2398575498306843 -0.35824981405586259 -0.64992836065276693 6.3717351723425336E-004 - Bq 2.0604535368002996 -0.85852255291389679 -0.66141165452483575 7.2308287197690561E-004 - Bq 2.0604535368002996 -0.36973310792793135 -1.1502010995108014 8.5325165095989869E-004 - Bq 2.1613633507583350 -0.54246666258836806 -0.83414520918527235 7.6823401157577790E-004 - Bq 1.3349634410020017 -1.0673741014429914 -1.3590526480398959 4.6508514180465998E-004 - Bq 1.8434631288129253 -1.0673741014429914 -0.85055296022897209 6.8896508993684501E-004 - Bq 1.8434631288129253 -0.55887441363206780 -1.3590526480398959 8.2865911099317703E-004 - Bq 1.7132711563078002 -0.93718212893786634 -1.2288606755347709 7.9778546457615084E-004 + Bq -0.92010213730935853 -0.21017161280317737 1.7632956899871748 2.3914054173942989E-005 + Bq -0.48421766457275733 -0.81011511723633600 1.7632956899871748 -1.6242218408589471E-004 + Bq 1.6031296109826463 1.9720530971803928E-006 1.1957983889632224 -6.6831933272237798E-004 + Bq 0.49539077171858914 1.5246738565216194 1.1957983889632224 -4.8146685397303796E-004 + Bq -1.2969683830272241 0.94230092699482848 1.1957983889632224 -6.3147575957780977E-004 + Bq -1.1798746390089900 0.39891123942990792 1.5648472824993458 -3.9744130499478475E-004 + Bq -0.74399004010670100 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-0.43226812254436153 -1.1493931350023296 4.5864325713805380E-004 + Bq 1.8057504439316909 0.42587549639209493 -1.2555310291891226 2.8034365013062876E-004 + Bq 1.7296394787784171 7.2672208937323124E-002 -1.4954128793787311 3.4438682672257442E-004 + Bq 1.4463146188117590 0.46263544660356326 -1.4954128793787311 1.7029442447571812E-004 + Bq 1.6747399937207383 0.33069073947445560 -1.4350335138371710 2.7239447156752333E-004 + Bq 1.8057504439316909 -0.79911309076316028 -1.2555310291891226 3.9548432753215568E-004 + Bq 1.4463146188117590 -0.83587304097462867 -1.4954128793787311 2.9646229012100789E-004 + Bq 1.7296394787784171 -0.44590978753767752 -1.4954128793787311 3.9534702727759934E-004 + Bq 1.6747399937207383 -0.70392833384552089 -1.4350335138371710 3.7280839272275934E-004 + Bq 1.1481536832853878 -5.1896505127387076E-002 -1.7578903734247828 1.3104816028004090E-004 + Bq 1.2774625368649895 0.33995729382910594 -1.6244043000878292 1.2888246951528286E-004 + Bq 1.5607873968316472 -5.0005975378556160E-002 -1.6244043000878292 3.0375449223906011E-004 + Bq 1.3366326042889918 8.5041429886337658E-002 -1.6933245780306612 2.0592773771514403E-004 + Bq 1.0176095414565420 -0.79762616504959982 -1.6244043000878292 1.5553710937322995E-004 + Bq 1.1481536832853878 -0.32134104193154533 -1.7578903734247828 1.9508565426745381E-004 + Bq 1.5607873968316472 -0.32323157168037625 -1.6244043000878292 3.3031293320539244E-004 + Bq 1.2774625368649895 -0.71319482511732735 -1.6244043000878292 2.3903157413577604E-004 + Bq 1.3366326042889918 -0.45827900848669206 -1.6933245780306612 2.6022769457837401E-004 + Bq 1.8906241207653884 -0.62603647692611364 0.32944188841377270 4.3501456561963192E-005 + Bq 1.9873851287035502 8.1327790178093662E-002 0.29123324069214712 8.2265359631794599E-005 + Bq 1.3596709635439232 -1.4302547360803910 -0.41659377061348668 9.5788962256614096E-004 + Bq 1.4850084997686614 -1.3458674279731606 -0.16775436160935958 2.1075597791168649E-004 + Bq 1.8287925881572564 0.78306853716285985 -0.36850578179156879 7.7492543403865494E-005 + Bq 1.7098039616739624 0.87619452238698770 -0.61734517502498487 -1.6507684532569844E-004 + Bq 0.98213528268659389 -1.1709823551671967 -1.3322525101056581 1.1618861703809047E-004 + Bq 0.98967481802380153 -8.2442022449894549E-003 -1.7691461190961233 1.1446430214164319E-004 + Bq 1.1287816989179087 0.41330138236609409 -1.6255454687339752 4.7445178857088988E-005 diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz index c60f65e..65ad80e 100644 --- a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -1,7 +1,7 @@ 5 -C -7.12e-06 -9.8e-07 1.182e-05 -H -0.66240763 -0.84974298 -0.17214912 -H -0.44721648 0.90120367 -0.42221426 -H 0.1469149 0.1351671 1.0726569 -H 0.96271583 -0.18662681 -0.47830535 +C -5.11e-06 1.97e-06 -1.045e-05 +H -0.6624253 -0.84971758 -0.17214412 +H -0.44725071 0.90119933 -0.42224395 +H 0.14695617 0.13513506 1.07265391 +H 0.96272446 -0.18661878 -0.47825539 diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw index 9d485a6..034d289 100644 --- a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/input.nw @@ -46,8 +46,8 @@ cosmo ificos 0 # Initial tessellation polyhedron (0 - octa | 1 - icosa) minbem 3 # Number of tessellation passes do_gasphase false # Do not perform gasphase (o vacuum) calculations - do_cosmo_ks true # COSMO model (ks or yk) - do_cosmo_yk false # COSMO model (ks or yk) + do_cosmo_ks true # COSMO model (ks or yk) + # do_cosmo_yk true # COSMO model (ks or yk) print cosmo_mol_surface # Print segment areas (must be present) end diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw index e32aca8..a3d7998 100644 --- a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -36,9 +36,9 @@ Job information --------------- - hostname = crcfe02.crc.nd.edu + hostname = d32cepyc217.crc.nd.edu program = nwchem - date = Tue May 12 14:45:03 2026 + date = Tue May 12 15:45:24 2026 compiled = Wed_Dec_10_07:02:44_2025 source = /home/conda/feedstock_root/build_artifacts/bld/rattler-build_nwchem_1765343020/work @@ -50,7 +50,7 @@ prefix = SP-NoInitXYZ-Mol_Methane_0. data base = ./SP-NoInitXYZ-Mol_Methane_0.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -58,8 +58,8 @@ Memory information ------------------ - heap = 131071998 doubles = 1000.0 Mbytes - stack = 131071995 doubles = 1000.0 Mbytes + heap = 131071994 doubles = 1000.0 Mbytes + stack = 131071999 doubles = 1000.0 Mbytes global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) total = 524287993 doubles = 4000.0 Mbytes verify = yes @@ -248,10 +248,10 @@ symmetry adapt = F - Forming initial guess at 0.5s + Forming initial guess at 0.4s - Starting SCF solution at 0.5s + Starting SCF solution at 0.4s @@ -263,7 +263,7 @@ Two-electron energy = 26.003061815049 Nuclear repulsion energy = 13.408335194495 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -319,9 +319,9 @@ Final RHF results ------------------ - Total SCF energy = -40.171507904517 - One-electron energy = -79.623442681278 - Two-electron energy = 26.022084938561 + Total SCF energy = -40.171507904519 + One-electron energy = -79.623442681287 + Two-electron energy = 26.022084938568 Nuclear repulsion energy = 13.429849838201 Time for solution = 0.1s @@ -357,7 +357,7 @@ The SCF is already converged - Total SCF energy = -40.171507904517 + Total SCF energy = -40.171507904519 NWChem Gradients Module ----------------------- @@ -378,7 +378,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.4 +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.1 ok ok no constraints, skipping 0.0000000000000000 @@ -402,22 +402,22 @@ symmetry adapt = F - Forming initial guess at 1.5s + Forming initial guess at 1.1s - Starting SCF solution at 1.5s + Starting SCF solution at 1.1s Final RHF results ------------------ - Total SCF energy = -40.171507972576 - One-electron energy = -79.619761507327 - Two-electron energy = 26.020355706127 - Nuclear repulsion energy = 13.427897828625 + Total SCF energy = -40.171507972587 + One-electron energy = -79.619761507322 + Two-electron energy = 26.020355706117 + Nuclear repulsion energy = 13.427897828618 - Time for solution = 0.1s + Time for solution = 0.2s Line search: @@ -450,7 +450,7 @@ The SCF is already converged - Total SCF energy = -40.171507972576 + Total SCF energy = -40.171507972587 NWChem Gradients Module ----------------------- @@ -600,12 +600,13 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale - van der Waals surface + solvent excluded surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -614,314 +615,443 @@ 3 -0.84480099 1.70227783 -0.79754581 1.300 4 0.27752844 0.25528875 2.02615968 1.300 5 1.81852146 -0.35252417 -0.90345079 1.300 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 50, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface points = 288 - molecular surface = 55.376 angstrom**2 - molecular volume = 37.421 angstrom**3 - G(cav/disp) = 1.137 kcal/mol - Contributions to the molecular surface - 1 1.0966244496361772 - 2 1.4023536759743744 - 3 1.4023536759743744 - 4 1.4023536759743744 - 5 1.4023536759743744 - 6 1.4023536759743744 - 7 1.4023536759743744 - 8 1.4023536759743744 - 9 0.94888821801080503 - 10 1.4023536759743744 - 11 1.0494620327736690 - 12 1.4023536759743744 - 13 1.2508139783271477 - 14 0.37901818456977798 - 15 1.4023536759743744 - 16 1.3628737620987037 - 17 1.4023536759743744 - 18 1.4023536759743744 - 19 1.4023536759743744 - 20 1.4023536759743744 - 21 1.4023536759743744 - 22 1.4023536759743744 - 23 1.4023536759743744 - 24 1.4023536759743744 - 25 1.4023536759743744 - 26 1.4023536759743744 - 27 3.4595835210421227E-002 - 28 1.4023536759743744 - 29 1.4023536759743744 - 30 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0.31600 5 + 384 0.31600 5 + 385 0.31600 5 + 386 0.31600 5 + 387 0.31600 5 + 388 0.31600 5 + 389 0.31600 5 + 390 0.31600 5 + 391 0.31600 5 + 392 0.31600 5 + 393 0.31600 5 + 394 0.31600 5 + 395 0.31600 5 + 396 0.31600 5 + 397 0.31600 5 + 398 0.31600 5 + 399 0.31600 5 + 400 0.31600 5 + 401 0.31600 5 + 402 0.31600 5 + 403 0.31600 5 + 404 0.31600 5 + 405 0.31600 5 + 406 0.31600 5 + 407 0.31600 5 + 408 0.31600 5 + 409 0.31600 5 + 410 0.31600 5 + 411 0.31600 5 + 412 0.31600 5 + 413 0.31600 5 + 414 0.31600 5 + 415 0.31600 5 + 416 0.31600 5 + 417 0.31600 5 + 418 0.31600 5 + 419 0.31600 5 + 420 0.31600 5 + 421 0.36568 5 + 422 0.36568 5 + 423 0.36568 5 + 424 0.36568 5 + 425 0.36568 5 + 426 0.36568 5 + 427 0.36568 5 + 428 0.36568 5 + 429 0.36568 5 -lineq- algorithm = 1 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -953,7 +1083,7 @@ Forming initial guess at 1.8s - Starting SCF solution at 1.9s + Starting SCF solution at 1.8s COSMO solvation phase @@ -961,20 +1091,20 @@ ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -40.1719337058 - (electrostatic) solvation energy = 40.1719337058 (25208.27 kcal/mol) + sol phase energy = -40.1719450517 + (electrostatic) solvation energy = 40.1719450517 (25208.28 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171933705797 - One-electron energy = -79.646289473403 - Two-electron energy = 26.030869238308 - Nuclear repulsion energy = 13.427897828625 - COSMO energy = 0.015588700673 + Total SCF energy = -40.171945051741 + One-electron energy = -79.647258967795 + Two-electron energy = 26.031158886835 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.016257200602 - Time for solution = 0.2s + Time for solution = 0.5s NWChem Gradients Module @@ -986,17 +1116,17 @@ atom coordinates gradient x y z x y z - 1 C -0.000000 0.000000 0.000000 0.000003 -0.000006 -0.000016 - 2 H -1.251250 -1.605042 -0.325163 0.000204 0.000273 0.000057 - 3 H -0.844801 1.702278 -0.797546 0.000133 -0.000280 0.000128 - 4 H 0.277528 0.255289 2.026160 -0.000044 -0.000044 -0.000324 - 5 H 1.818521 -0.352524 -0.903451 -0.000295 0.000057 0.000155 + 1 C -0.000000 0.000000 0.000000 -0.000009 0.000003 0.000016 + 2 H -1.251250 -1.605042 -0.325163 0.000206 0.000264 0.000054 + 3 H -0.844801 1.702278 -0.797546 0.000141 -0.000281 0.000137 + 4 H 0.277528 0.255289 2.026160 -0.000049 -0.000040 -0.000337 + 5 H 1.818521 -0.352524 -0.903451 -0.000289 0.000053 0.000130 no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 2.1 +@ 0 -40.17194505 0.0D+00 0.00034 0.00021 0.00000 0.00000 2.3 ok ok ok ok no constraints, skipping 0.0000000000000000 @@ -1012,329 +1142,458 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale - van der Waals surface + solvent excluded surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00001346 -0.00000186 0.00002234 2.000 - 2 -1.25176892 -1.60578140 -0.32531467 1.300 - 3 -0.84511660 1.70302801 -0.79786925 1.300 - 4 0.27762890 0.25542878 2.02702763 1.300 - 5 1.81926913 -0.35267353 -0.90386606 1.300 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 51, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface points = 289 - molecular surface = 55.386 angstrom**2 - molecular 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0.31600 5 + 380 0.31600 5 + 381 0.31600 5 + 382 0.31600 5 + 383 0.31600 5 + 384 0.31600 5 + 385 0.31600 5 + 386 0.31600 5 + 387 0.31600 5 + 388 0.31600 5 + 389 0.31600 5 + 390 0.31600 5 + 391 0.31600 5 + 392 0.31600 5 + 393 0.31600 5 + 394 0.31600 5 + 395 0.31600 5 + 396 0.31600 5 + 397 0.31600 5 + 398 0.31600 5 + 399 0.31600 5 + 400 0.31600 5 + 401 0.31600 5 + 402 0.31600 5 + 403 0.31600 5 + 404 0.31600 5 + 405 0.31600 5 + 406 0.31600 5 + 407 0.31600 5 + 408 0.31600 5 + 409 0.31600 5 + 410 0.31600 5 + 411 0.31600 5 + 412 0.31600 5 + 413 0.31600 5 + 414 0.31600 5 + 415 0.31600 5 + 416 0.31600 5 + 417 0.31600 5 + 418 0.31600 5 + 419 0.31600 5 + 420 0.31600 5 + 421 0.36570 5 + 422 0.36570 5 + 423 0.36570 5 + 424 0.36570 5 + 425 0.36570 5 + 426 0.36570 5 + 427 0.36570 5 + 428 0.36570 5 + 429 0.36570 5 -lineq- algorithm = 1 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -1363,10 +1622,10 @@ symmetry adapt = F - Forming initial guess at 2.2s + Forming initial guess at 2.4s - Starting SCF solution at 2.2s + Starting SCF solution at 2.4s COSMO solvation phase @@ -1374,25 +1633,25 @@ ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -40.1719343060 - (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) + sol phase energy = -40.1719456805 + (electrostatic) solvation energy = 40.1719456805 (25208.28 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171934306030 - One-electron energy = -79.635513628036 - Two-electron energy = 26.025810987400 - Nuclear repulsion energy = 13.422133685042 - COSMO energy = 0.015634649565 + Total SCF energy = -40.171945680453 + One-electron energy = -79.636515024697 + Two-electron energy = 26.026114696912 + Nuclear repulsion energy = 13.422148852402 + COSMO energy = 0.016305794930 - Time for solution = 0.1s + Time for solution = 0.3s Line search: - step= 1.00 grad=-1.2D-06 hess= 5.9D-07 energy= -40.171934 mode=accept - new step= 1.00 predicted energy= -40.171934 + step= 1.00 grad=-1.2D-06 hess= 5.6D-07 energy= -40.171946 mode=accept + new step= 1.00 predicted energy= -40.171946 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -1410,329 +1669,458 @@ --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? dielectric constant -eps- = 78.40 screen = one = 1.00000 - surface charge correction = lagrangian + surface charge correction = scale - van der Waals surface + solvent excluded surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.00001346 -0.00000186 0.00002234 2.000 - 2 -1.25176892 -1.60578140 -0.32531467 1.300 - 3 -0.84511660 1.70302801 -0.79786925 1.300 - 4 0.27762890 0.25542878 2.02702763 1.300 - 5 1.81926913 -0.35267353 -0.90386606 1.300 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 90, 0 ) 0 - 2 ( 50, 0 ) 0 - 3 ( 51, 0 ) 0 - 4 ( 49, 0 ) 0 - 5 ( 49, 0 ) 0 - number of -cosmo- surface points = 289 - molecular surface = 55.386 angstrom**2 - molecular volume = 37.423 angstrom**3 - G(cav/disp) = 1.137 kcal/mol - Contributions to the molecular surface - 1 1.0946962217121625 - 2 1.4023536759743744 - 3 1.4023536759743744 - 4 1.4023536759743744 - 5 1.4023536759743744 - 6 1.4023536759743744 - 7 1.4023536759743744 - 8 1.4023536759743744 - 9 0.94624109191089090 - 10 1.4023536759743744 - 11 1.0469236027183890 - 12 1.4023536759743744 - 13 1.2493112625987872 - 14 0.37605629100469956 - 15 1.4023536759743744 - 16 1.3621836105172334 - 17 1.4023536759743744 - 18 1.4023536759743744 - 19 1.4023536759743744 - 20 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5 + 416 0.31600 5 + 417 0.31600 5 + 418 0.31600 5 + 419 0.31600 5 + 420 0.31600 5 + 421 0.36570 5 + 422 0.36570 5 + 423 0.36570 5 + 424 0.36570 5 + 425 0.36570 5 + 426 0.36570 5 + 427 0.36570 5 + 428 0.36570 5 + 429 0.36570 5 -lineq- algorithm = 1 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -1763,7 +2151,7 @@ The SCF is already converged - Total SCF energy = -40.171934306030 + Total SCF energy = -40.171945680453 NWChem Gradients Module ----------------------- @@ -1774,17 +2162,17 @@ atom coordinates gradient x y z x y z - 1 C -0.000013 -0.000002 0.000022 0.000002 0.000001 -0.000003 - 2 H -1.251769 -1.605781 -0.325315 -0.000002 0.000001 0.000001 - 3 H -0.845117 1.703028 -0.797869 0.000001 -0.000002 -0.000000 - 4 H 0.277629 0.255429 2.027028 -0.000001 0.000000 -0.000001 - 5 H 1.819269 -0.352674 -0.903866 -0.000001 -0.000001 0.000003 + 1 C -0.000010 0.000004 -0.000020 0.000004 -0.000001 0.000001 + 2 H -1.251802 -1.605733 -0.325305 -0.000000 0.000001 0.000001 + 3 H -0.845181 1.703020 -0.797925 -0.000000 0.000001 0.000003 + 4 H 0.277707 0.255368 2.027022 0.000003 -0.000001 -0.000002 + 5 H 1.819285 -0.352658 -0.903772 -0.000006 -0.000000 -0.000003 no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.5 +@ 1 -40.17194568 -6.3D-07 0.00000 0.00000 0.00046 0.00086 2.9 ok ok ok ok @@ -1795,7 +2183,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.5 +@ 1 -40.17194568 -6.3D-07 0.00000 0.00000 0.00046 0.00086 2.9 ok ok ok ok @@ -1807,11 +2195,11 @@ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 - 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 - 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 - 4 H 1.0000 0.14691490 0.13516710 1.07265690 - 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + 1 C 6.0000 -0.00000511 0.00000197 -0.00001045 + 2 H 1.0000 -0.66242530 -0.84971758 -0.17214412 + 3 H 1.0000 -0.44725071 0.90119933 -0.42224395 + 4 H 1.0000 0.14695617 0.13513506 1.07265391 + 5 H 1.0000 0.96272446 -0.18661878 -0.47825539 Atomic Mass ----------- @@ -1820,13 +2208,13 @@ H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.4221336850 + Effective nuclear repulsion energy (a.u.) 13.4221488524 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000682554 -0.0000092914 0.0001117155 + -0.0000492701 0.0000186332 -0.0000987033 Final and change from initial internal coordinates @@ -1841,19 +2229,19 @@ Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.09109 0.00048 - 2 Stretch 1 3 1.09107 0.00047 - 3 Stretch 1 4 1.09107 0.00046 - 4 Stretch 1 5 1.09108 0.00047 - 5 Bend 2 1 3 109.47375 0.00253 - 6 Bend 2 1 4 109.47277 0.00155 - 7 Bend 2 1 5 109.46896 -0.00227 - 8 Bend 3 1 4 109.47013 -0.00109 - 9 Bend 3 1 5 109.46884 -0.00239 - 10 Bend 4 1 5 109.47288 0.00166 + 1 Stretch 1 2 1.09108 0.00047 + 2 Stretch 1 3 1.09108 0.00048 + 3 Stretch 1 4 1.09109 0.00048 + 4 Stretch 1 5 1.09105 0.00044 + 5 Bend 2 1 3 109.47121 -0.00000 + 6 Bend 2 1 4 109.47106 -0.00016 + 7 Bend 2 1 5 109.47256 0.00134 + 8 Bend 3 1 4 109.47320 0.00198 + 9 Bend 3 1 5 109.47212 0.00090 + 10 Bend 4 1 5 109.46718 -0.00405 - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 1.2s wall: 1.2s NWChem Input Module @@ -1875,7 +2263,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 31 current total bytes 0 0 - maximum total bytes 80120 26464952 + maximum total bytes 80152 26464920 maximum total K-bytes 81 26465 maximum total M-bytes 1 27 @@ -1934,4 +2322,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 3.0s wall: 3.0s + Total times cpu: 3.5s wall: 3.5s diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw index 7a2ed11..c605a09 100644 --- a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -3,7 +3,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.5 +@ 1 -40.17194568 -6.3D-07 0.00000 0.00000 0.00046 0.00086 2.9 ok ok ok ok @@ -15,11 +15,11 @@ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.00000712 -0.00000098 0.00001182 - 2 H 1.0000 -0.66240763 -0.84974298 -0.17214912 - 3 H 1.0000 -0.44721648 0.90120367 -0.42221426 - 4 H 1.0000 0.14691490 0.13516710 1.07265690 - 5 H 1.0000 0.96271583 -0.18662681 -0.47830535 + 1 C 6.0000 -0.00000511 0.00000197 -0.00001045 + 2 H 1.0000 -0.66242530 -0.84971758 -0.17214412 + 3 H 1.0000 -0.44725071 0.90119933 -0.42224395 + 4 H 1.0000 0.14695617 0.13513506 1.07265391 + 5 H 1.0000 0.96272446 -0.18661878 -0.47825539 Atomic Mass ----------- @@ -28,13 +28,13 @@ H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.4221336850 + Effective nuclear repulsion energy (a.u.) 13.4221488524 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000682554 -0.0000092914 0.0001117155 + -0.0000492701 0.0000186332 -0.0000987033 Final and change from initial internal coordinates @@ -49,15 +49,15 @@ Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.09109 0.00048 - 2 Stretch 1 3 1.09107 0.00047 - 3 Stretch 1 4 1.09107 0.00046 - 4 Stretch 1 5 1.09108 0.00047 - 5 Bend 2 1 3 109.47375 0.00253 - 6 Bend 2 1 4 109.47277 0.00155 - 7 Bend 2 1 5 109.46896 -0.00227 - 8 Bend 3 1 4 109.47013 -0.00109 - 9 Bend 3 1 5 109.46884 -0.00239 - 10 Bend 4 1 5 109.47288 0.00166 + 1 Stretch 1 2 1.09108 0.00047 + 2 Stretch 1 3 1.09108 0.00048 + 3 Stretch 1 4 1.09109 0.00048 + 4 Stretch 1 5 1.09105 0.00044 + 5 Bend 2 1 3 109.47121 -0.00000 + 6 Bend 2 1 4 109.47106 -0.00016 + 7 Bend 2 1 5 109.47256 0.00134 + 8 Bend 3 1 4 109.47320 0.00198 + 9 Bend 3 1 5 109.47212 0.00090 + 10 Bend 4 1 5 109.46718 -0.00405 diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv index fa7b9ef..aa674eb 100644 --- a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv @@ -238,23 +238,23 @@ -1.299999999999978950e-02,0.000000000000000000e+00 -1.199999999999978861e-02,0.000000000000000000e+00 -1.099999999999978773e-02,0.000000000000000000e+00 --9.999999999999786837e-03,0.000000000000000000e+00 --8.999999999999785949e-03,0.000000000000000000e+00 +-9.999999999999786837e-03,3.623162021025157914e-02 +-8.999999999999785949e-03,6.617482449596079341e-02 -7.999999999999785061e-03,0.000000000000000000e+00 -6.999999999999784173e-03,0.000000000000000000e+00 --5.999999999999783284e-03,2.265584763300391713e-01 --4.999999999999782396e-03,2.744304389849587356e+00 --3.999999999999781508e-03,5.295877040393786928e+00 --2.999999999999780620e-03,6.772180689457360181e+00 --1.999999999999779732e-03,7.085471370475224795e+00 --9.999999999997788436e-04,3.576432276612394823e+00 -2.220446049250313081e-16,1.959407521054208123e+00 -1.000000000000222933e-03,1.959671836694268254e+00 -2.000000000000223821e-03,9.253045835145147890e+00 -3.000000000000224709e-03,1.219337913736468337e+01 -4.000000000000225597e-03,4.316969532854603386e+00 -5.000000000000226485e-03,2.903800845783476459e-03 -6.000000000000227374e-03,0.000000000000000000e+00 +-5.999999999999783284e-03,1.005844134576534266e-01 +-4.999999999999782396e-03,3.759405036329936056e+00 +-3.999999999999781508e-03,5.426744818336625364e+00 +-2.999999999999780620e-03,5.834017230138865528e+00 +-1.999999999999779732e-03,6.651732638628930161e+00 +-9.999999999997788436e-04,3.620773913643306141e+00 +2.220446049250313081e-16,1.370712304952161009e+00 +1.000000000000222933e-03,2.937733683599766721e+00 +2.000000000000223821e-03,7.599938503117726007e+00 +3.000000000000224709e-03,1.352529960525355079e+01 +4.000000000000225597e-03,4.145683057090061574e+00 +5.000000000000226485e-03,6.118406176526363510e-02 +6.000000000000227374e-03,1.482548994725552127e-01 7.000000000000228262e-03,0.000000000000000000e+00 8.000000000000229150e-03,0.000000000000000000e+00 9.000000000000230038e-03,0.000000000000000000e+00 diff --git a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv index f831668..3ee8277 100644 --- a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv @@ -1,289 +1,429 @@ -1.964826357363729903e+00,2.640344225297465708e-01,2.640472293520317315e-01,3.979189103288976216e-06,3.065462075440693046e-01,1.298071548550123538e-05,1.094696221712162520e+00 -1.688820173346984310e+00,2.817010291347826767e-01,1.033697625056539060e+00,1.484520479963587778e-03,3.926990816987241395e-01,3.780300360117727632e-03,1.402353675974374436e+00 -1.688820173346984310e+00,1.033684818234254177e+00,2.817138359570678929e-01,1.095412080724453632e-03,3.926990816987241395e-01,2.789443957918001388e-03,1.402353675974374436e+00 -1.844066046669115888e+00,5.474449691290381725e-01,5.474577759513232778e-01,1.344083110681125763e-03,3.926990816987241395e-01,3.422679535859715627e-03,1.402353675974374436e+00 -2.640282820482320325e-01,1.964832497845244275e+00,2.640472293520317315e-01,8.368287555331413311e-04,3.926990816987241395e-01,2.130966927432619180e-03,1.402353675974374436e+00 -1.033678677752739361e+00,1.688826313828498682e+00,2.817138359570678929e-01,9.841011400237515208e-04,3.926990816987241395e-01,2.505992974994391935e-03,1.402353675974374436e+00 -2.816948886532681939e-01,1.688826313828498682e+00,1.033697625056539282e+00,1.347157361572476472e-03,3.926990816987241395e-01,3.430508051470325913e-03,1.402353675974374436e+00 -5.474388286475235788e-01,1.844072187150630260e+00,5.474577759513232778e-01,1.138111635198166662e-03,3.926990816987241395e-01,2.898177480515010639e-03,1.402353675974374436e+00 -1.354988764198468587e+00,5.726876639683188275e-01,1.355007711502268286e+00,3.494674233981486335e-05,2.649745311936523295e-01,1.318871749008760556e-04,9.462410919108908969e-01 -1.354988764198468587e+00,1.354994904679982959e+00,5.727004707906040437e-01,1.115955099567795487e-03,3.926990816987241395e-01,2.841756325837166246e-03,1.402353675974374436e+00 -5.726815234868042337e-01,1.354994904679982959e+00,1.355007711502268286e+00,4.971205570306121038e-05,2.931685097987676847e-01,1.695681972705179413e-04,1.046923602718389024e+00 -1.154693414536101859e+00,1.154699555017616230e+00,1.154712361839901558e+00,9.704975478538732311e-04,3.926990816987241395e-01,2.471351711992114675e-03,1.402353675974374436e+00 --1.033692925439038790e+00,2.817010291347826767e-01,1.688839120650784009e+00,2.541269728312243494e-04,3.498428349307384222e-01,7.264032515673393654e-04,1.249311262598787220e+00 --2.640425297345312949e-01,1.964832497845244275e+00,2.640472293520317315e-01,-8.979850041838096460e-05,1.053065019720975382e-01,-8.527346245170536968e-04,3.760562910046995611e-01 --2.817091363395674564e-01,1.688826313828498682e+00,1.033697625056539060e+00,1.568911217834951122e-03,3.926990816987241395e-01,3.995199609452125544e-03,1.402353675974374436e+00 --5.474530763338228967e-01,1.844072187150630260e+00,5.474577759513232778e-01,6.716582200205562436e-04,3.814503160791407055e-01,1.760801319879376232e-03,1.362183610517233356e+00 --1.964840605050029110e+00,2.640344225297465708e-01,2.640472293520317315e-01,9.183518247643032706e-04,3.926990816987241395e-01,2.338563718539214773e-03,1.402353675974374436e+00 --1.688834421033283517e+00,1.033684818234253733e+00,2.817138359570678929e-01,7.351061018856972721e-04,3.926990816987241395e-01,1.871932316993970766e-03,1.402353675974374436e+00 --1.688834421033283517e+00,2.817010291347826767e-01,1.033697625056539282e+00,9.797880558110362310e-04,3.926990816987241395e-01,2.495009796235588169e-03,1.402353675974374436e+00 --1.844080294355415095e+00,5.474449691290381725e-01,5.474577759513232778e-01,9.442857914764100219e-04,3.926990816987241395e-01,2.404604022478614312e-03,1.402353675974374436e+00 --5.726957711731035516e-01,1.354994904679982959e+00,1.355007711502268286e+00,1.110792045754344743e-03,3.926990816987241395e-01,2.828608717263403870e-03,1.402353675974374436e+00 --1.355003011884767794e+00,1.354994904679982959e+00,5.727004707906040437e-01,8.646565418049556064e-04,3.926990816987241395e-01,2.201829803280043810e-03,1.402353675974374436e+00 --1.355003011884767794e+00,5.726876639683188275e-01,1.355007711502268286e+00,1.142537527371201940e-03,3.926990816987241395e-01,2.909447922385895429e-03,1.402353675974374436e+00 --1.154707662222401066e+00,1.154699555017616230e+00,1.154712361839901558e+00,1.547101181441684972e-03,3.926990816987241395e-01,3.939660807836086430e-03,1.402353675974374436e+00 --1.033692925439038568e+00,-2.817029958580529736e-01,1.688839120650784009e+00,8.125110922025005449e-04,3.926990816987241395e-01,2.069042506256363323e-03,1.402353675974374436e+00 --2.817091363395674564e-01,-1.033686784957524196e+00,1.688839120650784009e+00,9.031080282557168992e-04,3.926990816987241395e-01,2.299745709485958873e-03,1.402353675974374436e+00 --5.474530763338228967e-01,-5.474469358523083029e-01,1.844084993972915587e+00,-1.632041735956971820e-05,9.460801911787697013e-03,-1.725056449943770161e-03,3.378513206924051854e-02 --1.964840605050029110e+00,-2.640363892530167567e-01,2.640472293520317315e-01,7.621013292180277851e-04,3.926990816987241395e-01,1.940675098911248111e-03,1.402353675974374436e+00 --1.688834421033283517e+00,-2.817029958580529736e-01,1.033697625056539060e+00,1.115537814772383889e-03,3.926990816987241395e-01,2.840693718831296607e-03,1.402353675974374436e+00 --1.844080294355415095e+00,-5.474469358523083029e-01,5.474577759513232778e-01,5.483245637530482488e-04,3.926990816987241395e-01,1.396297035840075819e-03,1.402353675974374436e+00 --2.640425297345312949e-01,-1.964834464568514738e+00,2.640472293520317315e-01,-5.938706106076978178e-05,4.735026846393794453e-02,-1.254207483659761785e-03,1.690908538709542108e-01 --2.817091363395674564e-01,-1.688828280551769145e+00,1.033697625056539282e+00,1.157059955453777723e-03,3.926990816987241395e-01,2.946428981826511220e-03,1.402353675974374436e+00 --5.474530763338228967e-01,-1.844074153873900723e+00,5.474577759513232778e-01,-4.379882256307896681e-06,2.210775159860488889e-03,-1.981152283520450520e-03,7.894820275036219803e-03 --1.355003011884767794e+00,-5.726896306915889578e-01,1.355007711502268286e+00,1.478840739110527051e-03,3.926990816987241395e-01,3.765837018801797970e-03,1.402353675974374436e+00 --5.726957711731035516e-01,-1.354996871403253422e+00,1.355007711502268286e+00,1.573700127640768973e-03,3.926990816987241395e-01,4.007394468134000375e-03,1.402353675974374436e+00 --1.154707662222401066e+00,-1.154701521740886694e+00,1.154712361839901558e+00,1.214184746829567035e-03,3.926990816987241395e-01,3.091896068555313563e-03,1.402353675974374436e+00 -2.816948886532681939e-01,-1.033686784957523974e+00,1.688839120650784009e+00,1.639386974982710832e-04,3.141715932831049551e-01,5.218126049688500507e-04,1.121926964589384568e+00 -2.640282820482320325e-01,-1.964834464568514738e+00,2.640472293520317315e-01,8.482122321149526819e-04,3.926990816987241395e-01,2.159954712513676919e-03,1.402353675974374436e+00 -2.816948886532681939e-01,-1.688828280551769145e+00,1.033697625056539060e+00,1.129870498337912869e-03,3.926990816987241395e-01,2.877191597826911102e-03,1.402353675974374436e+00 -1.033678677752739583e+00,-1.688828280551769145e+00,2.817138359570678929e-01,1.032057315082438509e-03,3.926990816987241395e-01,2.628112371992316881e-03,1.402353675974374436e+00 -5.474388286475235788e-01,-1.844074153873900723e+00,5.474577759513232778e-01,9.195001295425341047e-04,3.926990816987241395e-01,2.341487852645318668e-03,1.402353675974374436e+00 -1.964826357363729903e+00,-2.640363892530167567e-01,2.640472293520317315e-01,-2.679805723433676992e-05,1.966568441086686062e-02,-1.362681139107912390e-03,7.022742376894305916e-02 -1.688820173346984310e+00,-1.033686784957523974e+00,2.817138359570678929e-01,2.979235956668325504e-04,3.721210675008461699e-01,8.006093223038362669e-04,1.328868263862343024e+00 -1.688820173346984310e+00,-2.817029958580529736e-01,1.033697625056539282e+00,1.527143548725805799e-03,3.926990816987241395e-01,3.888839113449771550e-03,1.402353675974374436e+00 -1.844066046669115888e+00,-5.474469358523083029e-01,5.474577759513232778e-01,1.032130714335750083e-03,3.926990816987241395e-01,2.628299281656057591e-03,1.402353675974374436e+00 -5.726815234868042337e-01,-1.354996871403253422e+00,1.355007711502268286e+00,1.127063293906496993e-03,3.926990816987241395e-01,2.870043110442442157e-03,1.402353675974374436e+00 -1.354988764198468587e+00,-1.354996871403253422e+00,5.727004707906040437e-01,1.184516750223881323e-03,3.926990816987241395e-01,3.016347135572458159e-03,1.402353675974374436e+00 -1.354988764198468587e+00,-5.726896306915889578e-01,1.355007711502268286e+00,9.027205946988763833e-04,3.926990816987241395e-01,2.298759118034905246e-03,1.402353675974374436e+00 -1.154693414536101859e+00,-1.154701521740886694e+00,1.154712361839901558e+00,1.291814431549538145e-03,3.926990816987241395e-01,3.289578437416893972e-03,1.402353675974374436e+00 -2.640282820482320325e-01,2.640344225297465708e-01,-1.964821657746229411e+00,9.282099298100507205e-04,3.926990816987241395e-01,2.363667176900012719e-03,1.402353675974374436e+00 -1.033678677752739361e+00,2.817010291347826767e-01,-1.688815473729483818e+00,-3.781110050332548448e-05,1.958294181264725320e-01,-1.930818202140903081e-04,6.993194462936627165e-01 -2.816948886532681939e-01,1.033684818234254177e+00,-1.688815473729483818e+00,1.164338540339274414e-03,3.926990816987241395e-01,2.964963746038363178e-03,1.402353675974374436e+00 -5.474388286475235788e-01,5.474449691290381725e-01,-1.844061347051615396e+00,1.361740537511353091e-03,3.926990816987241395e-01,3.467643804056742048e-03,1.402353675974374436e+00 -1.688820173346984310e+00,1.033684818234254177e+00,-2.816901890357677574e-01,6.343166157242700757e-04,3.926990816987241395e-01,1.615273998045437497e-03,1.402353675974374436e+00 -2.640282820482320325e-01,1.964832497845244275e+00,-2.640235824307315959e-01,-1.270761535811357386e-04,1.482632860494962346e-01,-8.570979165989388087e-04,5.294577295779471227e-01 -1.033678677752739361e+00,1.688826313828498682e+00,-2.816901890357677574e-01,1.181385662743958745e-03,3.926990816987241395e-01,3.008373886777532865e-03,1.402353675974374436e+00 -2.816948886532681939e-01,1.688826313828498682e+00,-1.033673978135239091e+00,-6.697901267276137299e-06,3.437952011929115877e-03,-1.948224188131639093e-03,1.227714773586127336e-02 -5.474388286475235788e-01,1.844072187150630260e+00,-5.474341290300230867e-01,6.408891115099741697e-04,3.925888740229476759e-01,1.632468859707197992e-03,1.401960117276510598e+00 -1.354988764198468587e+00,5.726876639683188275e-01,-1.354984064580968095e+00,-3.452826408157223478e-07,1.515191887705172270e-04,-2.278804708614621567e-03,5.410847675880377803e-04 -1.354988764198468587e+00,1.354994904679982959e+00,-5.726768238693037416e-01,1.237619983255699866e-03,3.926990816987241395e-01,3.151573408071254266e-03,1.402353675974374436e+00 -5.726815234868042337e-01,1.354994904679982959e+00,-1.354984064580968095e+00,1.283691865407552909e-03,3.926990816987241395e-01,3.268894492583488808e-03,1.402353675974374436e+00 -1.154693414536101859e+00,1.154699555017616230e+00,-1.154688714918601367e+00,1.543922396297627833e-03,3.926990816987241395e-01,3.931566097936826237e-03,1.402353675974374436e+00 --2.640425297345312949e-01,2.640344225297465708e-01,-1.964821657746229411e+00,8.716729492389226931e-04,3.926990816987241395e-01,2.219696938093844961e-03,1.402353675974374436e+00 --2.817091363395674564e-01,1.033684818234253733e+00,-1.688815473729483818e+00,-1.013907385589508437e-04,1.266285230417605323e-01,-8.006943153361539053e-04,4.521985995043787954e-01 --1.033692925439038790e+00,2.817010291347826767e-01,-1.688815473729483818e+00,1.122612413471357675e-03,3.926990816987241395e-01,2.858709036484627462e-03,1.402353675974374436e+00 --5.474530763338228967e-01,5.474449691290381725e-01,-1.844061347051615396e+00,7.224417048659728712e-04,3.926990816987241395e-01,1.839682694802492269e-03,1.402353675974374436e+00 --1.964840605050029110e+00,2.640344225297465708e-01,-2.640235824307315959e-01,1.196164253147513797e-03,3.926990816987241395e-01,3.046007258212032800e-03,1.402353675974374436e+00 --1.688834421033283517e+00,1.033684818234253733e+00,-2.816901890357677574e-01,-4.420253561378004132e-05,3.378227737443069423e-02,-1.308453397734407478e-03,1.206386851068940030e-01 --1.688834421033283517e+00,2.817010291347826767e-01,-1.033673978135239091e+00,1.434218819730043734e-03,3.926990816987241395e-01,3.652208234167366591e-03,1.402353675974374436e+00 --1.844080294355415095e+00,5.474449691290381725e-01,-5.474341290300230867e-01,8.989029510159629545e-04,3.926990816987241395e-01,2.289037568225317770e-03,1.402353675974374436e+00 --1.355003011884767794e+00,5.726876639683188275e-01,-1.354984064580968095e+00,2.291643075446126777e-04,3.564590876454530877e-01,6.428909108709486737e-04,1.272938326546886323e+00 --2.640425297345312949e-01,-2.640363892530167567e-01,-1.964821657746229411e+00,7.339249470499889429e-04,3.926990816987241395e-01,1.868924530903412701e-03,1.402353675974374436e+00 --1.033692925439038568e+00,-2.817029958580529736e-01,-1.688815473729483818e+00,1.226430470817520312e-03,3.926990816987241395e-01,3.123079548626061640e-03,1.402353675974374436e+00 --2.817091363395674564e-01,-1.033686784957524196e+00,-1.688815473729483818e+00,1.196284329736669325e-03,3.926990816987241395e-01,3.046313030735452090e-03,1.402353675974374436e+00 --5.474530763338228967e-01,-5.474469358523083029e-01,-1.844061347051615396e+00,8.980399592895041676e-04,3.926990816987241395e-01,2.286839977839504826e-03,1.402353675974374436e+00 --1.964840605050029110e+00,-2.640363892530167567e-01,-2.640235824307315959e-01,8.661046978239195530e-04,3.926990816987241395e-01,2.205517502300626161e-03,1.402353675974374436e+00 --1.688834421033283517e+00,-2.817029958580529736e-01,-1.033673978135238869e+00,1.217867632067512994e-03,3.926990816987241395e-01,3.101274458802661879e-03,1.402353675974374436e+00 --1.844080294355415095e+00,-5.474469358523083029e-01,-5.474341290300230867e-01,-8.942875592433042651e-05,9.434880975815740367e-02,-9.478525076634410204e-04,3.369256673985974171e-01 --2.817091363395674564e-01,-1.688828280551769145e+00,-1.033673978135239091e+00,-5.062388773671625648e-05,4.607997811232957680e-02,-1.098609196673443547e-03,1.645545653305612310e-01 --1.355003011884767794e+00,-5.726896306915889578e-01,-1.354984064580968095e+00,7.503469529059243488e-04,3.926990816987241395e-01,1.910742825422711514e-03,1.402353675974374436e+00 --5.726957711731035516e-01,-1.354996871403253422e+00,-1.354984064580968095e+00,-9.637285397770428458e-05,1.486510960258867198e-01,-6.483157982294427248e-04,5.308426239444380412e-01 -2.640282820482320325e-01,-2.640363892530167567e-01,-1.964821657746229411e+00,8.444185627059443318e-04,3.926990816987241395e-01,2.150294212691273958e-03,1.402353675974374436e+00 -2.816948886532681939e-01,-1.033686784957523974e+00,-1.688815473729483818e+00,1.236675555813195179e-03,3.926990816987241395e-01,3.149168443337394072e-03,1.402353675974374436e+00 -5.474388286475235788e-01,-5.474469358523083029e-01,-1.844061347051615396e+00,7.250252677032236479e-04,3.926990816987241395e-01,1.846261683543883904e-03,1.402353675974374436e+00 -2.640282820482320325e-01,-1.964834464568514738e+00,-2.640235824307315959e-01,7.666467601378261151e-04,3.926990816987241395e-01,1.952249943701146392e-03,1.402353675974374436e+00 -2.816948886532681939e-01,-1.688828280551769145e+00,-1.033673978135238869e+00,1.449054981705002413e-03,3.926990816987241395e-01,3.689988210404593870e-03,1.402353675974374436e+00 -1.033678677752739583e+00,-1.688828280551769145e+00,-2.816901890357677574e-01,1.153126939036426069e-03,3.926990816987241395e-01,2.936413637761181670e-03,1.402353675974374436e+00 -5.474388286475235788e-01,-1.844074153873900723e+00,-5.474341290300230867e-01,1.326107056311932961e-03,3.926990816987241395e-01,3.376903889297384539e-03,1.402353675974374436e+00 -5.726815234868042337e-01,-1.354996871403253422e+00,-1.354984064580968095e+00,1.322071021833198844e-03,3.926990816987241395e-01,3.366626211892907033e-03,1.402353675974374436e+00 -1.354988764198468587e+00,-1.354996871403253422e+00,-5.726768238693037416e-01,-8.007653797814281158e-06,4.028115084847671938e-03,-1.987940669306150106e-03,1.438465802376821465e-02 --1.939549348440233079e+00,-6.781199765133708590e-01,-5.261120558355432408e-04,-2.617072955854678521e-04,1.428098396368666645e-01,-1.832557870318534754e-03,5.099831217168888653e-01 --1.760145335409848411e+00,-6.666366826413020474e-01,4.997466268021989455e-01,-5.800637648178980793e-05,2.478954905724678470e-02,-2.339952870777722675e-03,8.852507394669077712e-02 --1.861055149367884187e+00,-4.939031279808652752e-01,1.836907364766699469e-01,-2.995495135284544482e-05,1.495469068314591796e-02,-2.003047203550988118e-03,5.340416219424417438e-02 --1.334303378893379799e+00,-1.032849285454046528e+00,9.255885833186675571e-01,-9.080271243620452576e-06,9.371784298762612930e-03,-9.688946047146379395e-04,3.346724444823517136e-02 --8.455139339074141391e-01,-1.521638730440012299e+00,9.255885833186675571e-01,-3.676396370202509559e-05,4.874380198450827678e-02,-7.542284804478196743e-04,1.740672516937140646e-01 --1.018247488567850967e+00,-1.205582840114483245e+00,1.026498397276703223e+00,-8.290274761022976601e-08,4.329760523464063941e-05,-1.914719004918606377e-03,1.546185328446182845e-04 --1.939549348440233079e+00,-1.021365991581977717e+00,-5.261120558355432408e-04,-3.792614410799857272e-04,1.659153498462327403e-01,-2.285873136099090229e-03,5.924943846340418041e-01 --1.760145335409848411e+00,-1.032849285454046528e+00,4.997466268021987235e-01,-3.396043693495967206e-04,1.646647815067496523e-01,-2.062398323685725367e-03,5.880285246673084831e-01 --1.760145335409848411e+00,-1.521638730440012299e+00,1.095718181623323191e-02,-7.218324911178733080e-04,1.659153498462327403e-01,-4.350607052251972105e-03,5.924943846340418041e-01 --1.861055149367884187e+00,-1.205582840114483245e+00,1.836907364766699469e-01,-4.849656633496775586e-04,1.659153498462327403e-01,-2.922970441246905329e-03,5.924943846340418041e-01 --8.340306400353453276e-01,-2.126884699986865357e+00,-5.261120558355432408e-04,-5.099381468512394298e-04,1.659153498462327403e-01,-3.073483841753283513e-03,5.924943846340418041e-01 --1.334303378893379799e+00,-1.947480686956480911e+00,1.095718181623323191e-02,-7.924096189405961449e-04,1.659153498462327403e-01,-4.775987391612570264e-03,5.924943846340418041e-01 --8.455139339074141391e-01,-1.947480686956480911e+00,4.997466268021989455e-01,-4.267791340437769067e-04,1.659153498462327403e-01,-2.572270344120106307e-03,5.924943846340418041e-01 --1.018247488567850967e+00,-2.048390500914516466e+00,1.836907364766699469e-01,-5.981089763689812974e-04,1.659153498462327403e-01,-3.604904410130211397e-03,5.924943846340418041e-01 --1.543154927422474509e+00,-1.221990591158182982e+00,7.085981753312933229e-01,-3.091687542194542708e-04,1.628271509207450674e-01,-1.898754307688770623e-03,5.814662276631521465e-01 --1.543154927422474509e+00,-1.730490278969106566e+00,2.000984875203696833e-01,-7.502037463897608290e-04,1.659153498462327403e-01,-4.521605427617370922e-03,5.924943846340418041e-01 --1.034655239611550481e+00,-1.730490278969106566e+00,7.085981753312933229e-01,-3.822227192042984252e-04,1.659153498462327403e-01,-2.303721262430120931e-03,5.924943846340418041e-01 --1.412962954917349245e+00,-1.600298306463981524e+00,5.784062028261682809e-01,-5.699903354744649759e-04,1.659153498462327403e-01,-3.435428584532542948e-03,5.924943846340418041e-01 --4.907846249667384697e-01,-2.126884699986865357e+00,-5.261120558355432408e-04,-3.581521823020603111e-04,1.659153498462327403e-01,-2.158644047304779812e-03,5.924943846340418041e-01 --4.793013310946697136e-01,-1.947480686956480911e+00,4.997466268021987235e-01,-2.270158333707901087e-04,1.516838695513172131e-01,-1.496637935479268799e-03,5.416728532472101509e-01 -9.488113891296098834e-03,-1.947480686956480911e+00,1.095718181623323191e-02,-3.992688760658729351e-05,2.493302302485023506e-02,-1.601365689463045893e-03,8.903742871208768228e-02 --3.065677764342329414e-01,-2.048390500914516466e+00,1.836907364766699469e-01,-2.165329827832231492e-04,1.583700367750156546e-01,-1.367259787221210320e-03,5.655495864032259457e-01 --2.901600253905332050e-01,-1.730490278969106566e+00,7.085981753312933229e-01,-6.052993009823224813e-07,4.959981591410779099e-04,-1.220366023193557390e-03,1.771241324882052255e-03 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--8.340306400353453276e-01,-1.021365991581977717e+00,-1.449290835529330357e+00,-2.207552581658735495e-05,3.588009053924352126e-02,-6.152583643132797766e-04,1.281301108328133098e-01 --1.334303378893379799e+00,-1.032849285454046528e+00,-1.269886822498945689e+00,-3.689969961601957974e-04,1.656908306231466288e-01,-2.227021222432376373e-03,5.916926120491410312e-01 --8.455139339074141391e-01,-1.521638730440012299e+00,-1.269886822498945689e+00,-3.646831398498340563e-04,1.659153498462327403e-01,-2.198007237954870303e-03,5.924943846340418041e-01 --1.018247488567850967e+00,-1.205582840114483245e+00,-1.370796636456981243e+00,-2.845934809361070511e-04,1.623513179995951794e-01,-1.752948386515819183e-03,5.797669977000016184e-01 --1.939549348440233079e+00,-1.021365991581977717e+00,-3.437721271244424392e-01,-3.968871022261340892e-04,1.659153498462327403e-01,-2.392105990156797972e-03,5.924943846340418041e-01 --1.760145335409848411e+00,-1.032849285454046528e+00,-8.440448659824768551e-01,-4.835997309723171021e-04,1.659153498462327403e-01,-2.914737734757563530e-03,5.924943846340418041e-01 --1.760145335409848411e+00,-1.521638730440012299e+00,-3.552554209965112508e-01,-7.824504471315021437e-04,1.659153498462327403e-01,-4.715961771208406449e-03,5.924943846340418041e-01 --1.861055149367884187e+00,-1.205582840114483245e+00,-5.279889756569479120e-01,-5.860089160975487897e-04,1.659153498462327403e-01,-3.531975291259373956e-03,5.924943846340418041e-01 --8.340306400353453276e-01,-2.126884699986865357e+00,-3.437721271244424392e-01,-5.520663407205779818e-04,1.659153498462327403e-01,-3.327397623138683615e-03,5.924943846340418041e-01 --1.334303378893379799e+00,-1.947480686956480911e+00,-3.552554209965112508e-01,-8.529703624996667725e-04,1.659153498462327403e-01,-5.140997281385862108e-03,5.924943846340418041e-01 --8.455139339074141391e-01,-1.947480686956480911e+00,-8.440448659824770772e-01,-6.279252751880340247e-04,1.659153498462327403e-01,-3.784612308445140655e-03,5.924943846340418041e-01 --1.018247488567850967e+00,-2.048390500914516466e+00,-5.279889756569479120e-01,-7.119718894201210397e-04,1.659153498462327403e-01,-4.291175530654417480e-03,5.924943846340418041e-01 --1.543154927422474509e+00,-1.221990591158182982e+00,-1.052896414511571344e+00,-5.736171574965242929e-04,1.659153498462327403e-01,-3.457288057001006980e-03,5.924943846340418041e-01 --1.543154927422474509e+00,-1.730490278969106566e+00,-5.443967267006476485e-01,-8.847376343546145419e-04,1.659153498462327403e-01,-5.332464025628568145e-03,5.924943846340418041e-01 --1.034655239611550481e+00,-1.730490278969106566e+00,-1.052896414511571344e+00,-6.517186957860721195e-04,1.659153498462327403e-01,-3.928019296527252881e-03,5.924943846340418041e-01 --1.412962954917349245e+00,-1.600298306463981524e+00,-9.227044420064463015e-01,-8.488635272636990041e-04,1.659153498462327403e-01,-5.116244687730278802e-03,5.924943846340418041e-01 --4.793013310946697136e-01,-1.521638730440011855e+00,-1.269886822498945689e+00,-8.047625402832270290e-05,1.284866261634670381e-01,-6.263395376724798435e-04,4.588340052501544974e-01 --4.907846249667384697e-01,-2.126884699986865357e+00,-3.437721271244424392e-01,-3.940881091805462349e-04,1.659153498462327403e-01,-2.375235983564991018e-03,5.924943846340418041e-01 --4.793013310946697136e-01,-1.947480686956480911e+00,-8.440448659824768551e-01,-3.957867014239139819e-04,1.659153498462327403e-01,-2.385473687580574875e-03,5.924943846340418041e-01 -9.488113891296098834e-03,-1.947480686956480911e+00,-3.552554209965112508e-01,-1.018609987791629625e-04,5.806920511615526470e-02,-1.754131102284100597e-03,2.073688660113178484e-01 --3.065677764342329414e-01,-2.048390500914516466e+00,-5.279889756569479120e-01,-3.101749495295658978e-04,1.659153498462327403e-01,-1.869477114787934180e-03,5.924943846340418041e-01 --2.901600253905332050e-01,-1.730490278969106566e+00,-1.052896414511571344e+00,-9.559921026430674305e-05,1.355312652077750035e-01,-7.053664711072328911e-04,4.839908643315745662e-01 --2.755934701980614077e-01,2.178345390681830640e+00,-2.505912479596558162e-01,-3.787447804125899974e-04,1.659153498462327403e-01,-2.282759134483961817e-03,5.924943846340418041e-01 -2.246792686599728694e-01,1.998941377651445528e+00,-2.391079540875870046e-01,-9.321235356899558878e-05,1.140402572946821597e-01,-8.173635852831612246e-04,4.072450929461406965e-01 --2.641101763259926516e-01,1.998941377651445528e+00,2.496814908983787384e-01,-7.305842911539594457e-05,1.207590883933482989e-01,-6.049932148992619727e-04,4.312384709003423411e-01 --9.137662166555594878e-02,2.099851191609481305e+00,-6.637439942715030183e-02,-2.733396990027975315e-04,1.649141480924288805e-01,-1.657466640458281045e-03,5.889190287820105230e-01 --6.188394852666683210e-01,2.178345390681830640e+00,-2.505912479596558162e-01,-4.942399929951541435e-04,1.659153498462327403e-01,-2.978868401586752535e-03,5.924943846340418041e-01 --6.303227791387371326e-01,1.998941377651445528e+00,2.496814908983785164e-01,-3.481742004318025339e-04,1.656356314960280574e-01,-2.102048920797284799e-03,5.914954924162393324e-01 --1.119112224124702903e+00,1.998941377651445528e+00,-2.391079540875870046e-01,-6.627261200997245283e-04,1.659153498462327403e-01,-3.994362912858435109e-03,5.924943846340418041e-01 --8.030563337991739603e-01,2.099851191609481305e+00,-6.637439942715030183e-02,-4.845100724265527189e-04,1.659153498462327403e-01,-2.920224517355311713e-03,5.924943846340418041e-01 --1.724358193671556183e+00,1.072826682276942778e+00,-2.505912479596558162e-01,-1.367818096295261453e-04,1.354746750676141254e-01,-1.009648552847679020e-03,4.837887773016401050e-01 --1.544954180641171515e+00,1.573099421134976916e+00,-2.391079540875870046e-01,-5.066653362758229443e-04,1.659153498462327403e-01,-3.053758056414858195e-03,5.924943846340418041e-01 --1.544954180641171515e+00,1.084309976149011367e+00,2.496814908983787384e-01,-5.623376773613839423e-06,2.144181109027050187e-03,-2.622622104979517935e-03,7.657008636719366337e-03 --1.645863994599207070e+00,1.257043530809448084e+00,-6.637439942715030183e-02,-3.121725163420728229e-04,1.547382295947881681e-01,-2.017423342373482389e-03,5.525801693941749804e-01 --8.194640848428735858e-01,1.781950969664071627e+00,4.585330394274731436e-01,-9.788599342929186120e-05,1.005070882528289328e-01,-9.739212938201569948e-04,3.589172759537254120e-01 --1.327963772653797392e+00,1.781950969664071627e+00,-4.996664838345057230e-02,-5.274336676237772288e-04,1.659153498462327403e-01,-3.178932317670384120e-03,5.924943846340418041e-01 --1.327963772653797392e+00,1.273451281853148043e+00,4.585330394274731436e-01,-2.394221215885779061e-06,8.816414372998910252e-04,-2.715640525266489660e-03,3.148398272643198118e-03 --1.197771800148672350e+00,1.651758997158946363e+00,3.283410669223479905e-01,-2.938484811567131419e-04,1.514709997923198159e-01,-1.939965284177205514e-03,5.409126816477695110e-01 --1.724358193671556183e+00,7.295806672083356981e-01,-2.505912479596558162e-01,-2.325681567957236934e-07,2.697638427598704741e-04,-8.621176004033408950e-04,9.633440315236331888e-04 --2.755934701980614077e-01,1.072826682276942778e+00,-1.699355971433150536e+00,-6.835154964459072959e-05,1.171972210303559303e-01,-5.832181773907983788e-04,4.185188134766011925e-01 -2.246792686599728694e-01,1.084309976149011367e+00,-1.519951958402765868e+00,-3.982707089747989929e-08,1.764327167432906348e-05,-2.257351790112047726e-03,6.300525782153950565e-05 --2.641101763259926516e-01,1.573099421134977138e+00,-1.519951958402765868e+00,-4.699342413679997825e-04,1.659153498462327403e-01,-2.832373507354961871e-03,5.924943846340418041e-01 --9.137662166555594878e-02,1.257043530809448084e+00,-1.620861772360801423e+00,-2.278441393011665448e-04,1.416205722112670595e-01,-1.608835042420762732e-03,5.057361712560123346e-01 --2.755934701980614077e-01,2.178345390681830640e+00,-5.938372630282627851e-01,-4.918521860549538664e-04,1.659153498462327403e-01,-2.964476683506338077e-03,5.924943846340418041e-01 -2.246792686599728694e-01,1.998941377651445528e+00,-6.053205569003315967e-01,-3.582254937115373033e-04,1.645957500633772053e-01,-2.176395767045038836e-03,5.877820089434814266e-01 --2.641101763259926516e-01,1.998941377651445528e+00,-1.094110001886297256e+00,-6.432490230804390700e-04,1.659153498462327403e-01,-3.876971140262732308e-03,5.924943846340418041e-01 --9.137662166555594878e-02,2.099851191609481305e+00,-7.780541115607682023e-01,-4.760493222624880526e-04,1.659153498462327403e-01,-2.869230138764627350e-03,5.924943846340418041e-01 -4.335308171890674966e-01,1.781950969664071627e+00,-7.944618626044679388e-01,-9.847548932300517841e-05,8.124508556879643517e-02,-1.212079335427845026e-03,2.901314255928509889e-01 --7.496887062185621231e-02,1.781950969664071627e+00,-1.302961550415391523e+00,-4.899903853379757642e-04,1.659153498462327403e-01,-2.953255294293685024e-03,5.924943846340418041e-01 -3.033388446839423991e-01,1.651758997158946363e+00,-1.172769577910266481e+00,-2.195505077380124112e-04,1.373928718476562783e-01,-1.597975970554382265e-03,4.906387813660703645e-01 --6.188394852666683210e-01,1.072826682276942778e+00,-1.699355971433150536e+00,-2.840478587828193253e-04,1.649026869873521373e-01,-1.722518073975383467e-03,5.888781004386959284e-01 --6.303227791387371326e-01,1.573099421134976916e+00,-1.519951958402765868e+00,-6.198353327047961174e-04,1.659153498462327403e-01,-3.735852850741344568e-03,5.924943846340418041e-01 --1.119112224124702903e+00,1.084309976149011367e+00,-1.519951958402765868e+00,-4.505175692445339934e-04,1.659153498462327403e-01,-2.715345925871628582e-03,5.924943846340418041e-01 --8.030563337991739603e-01,1.257043530809448084e+00,-1.620861772360801423e+00,-4.647960650172766779e-04,1.659153498462327403e-01,-2.801404845591689077e-03,5.924943846340418041e-01 --6.188394852666683210e-01,2.178345390681830640e+00,-5.938372630282627851e-01,-6.048729799338760198e-04,1.659153498462327403e-01,-3.645672208716439072e-03,5.924943846340418041e-01 --6.303227791387371326e-01,1.998941377651445528e+00,-1.094110001886297034e+00,-8.027978564560481764e-04,1.659153498462327403e-01,-4.838599063920645538e-03,5.924943846340418041e-01 --1.119112224124702903e+00,1.998941377651445528e+00,-6.053205569003315967e-01,-8.142651691699185224e-04,1.659153498462327403e-01,-4.907714505767937600e-03,5.924943846340418041e-01 --8.030563337991739603e-01,2.099851191609481305e+00,-7.780541115607682023e-01,-7.745592868925859362e-04,1.659153498462327403e-01,-4.668400407861195839e-03,5.924943846340418041e-01 --1.724358193671556183e+00,1.072826682276942778e+00,-5.938372630282627851e-01,-2.832865608075621163e-04,1.658394614055322125e-01,-1.708197544822175930e-03,5.922233821317696156e-01 --1.544954180641171515e+00,1.573099421134976916e+00,-6.053205569003315967e-01,-6.411430262549658093e-04,1.659153498462327403e-01,-3.864277939618999957e-03,5.924943846340418041e-01 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b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/job.log index 64113c1..5f012b9 100644 --- a/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/job.log +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/job.log @@ -98,3 +98,55 @@ Given charge was None, calculated charge: 0 SP-NoInitXYZ-Mol_Methane_0 finished successfully. Wall clock time for this job: 7.5 s So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +NaN value encountered in sigma matrix, segment number 1... +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : ValueError +Exception message : NaN value encountered in sigma matrix... +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 105, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 215, in generateSP + sigmaMatrix,avgSigmaMatrix=getSigmaMatrix(segmentCoordinates, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 593, in getSigmaMatrix + raise ValueError('NaN value encountered in sigma matrix...') + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 4.12 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 4.99 s +So far, 1/1 jobs finished. diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz index add2708..52912c0 100644 --- a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/SP-NoInitXYZ-Mol_Methane_0.cosmo.xyz @@ -1,291 +1,291 @@ 289 cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q - Bq 1.9648263573651821 0.26403442252928871 0.26404722934931624 -3.9791890316858626E-006 - Bq 1.6888201733484363 0.28170102913432482 1.0336976250538235 -1.4845204799722440E-003 - Bq 1.6888201733484363 1.0336848182337961 0.28171383595435240 -1.0954120807139191E-003 - Bq 1.8440660466705681 0.54744496912858021 0.54745777594860778 -1.3440831106618946E-003 - Bq 0.26402828204968404 1.9648324978447866 0.26404722934931624 -8.3682875552460844E-004 - Bq 1.0336786777541913 1.6888263138280408 0.28171383595435240 -9.8410114001986270E-004 - Bq 0.28169488865472020 1.6888263138280408 1.0336976250538237 -1.3471573615725834E-003 - Bq 0.54743882864897553 1.8440721871501726 0.54745777594860778 -1.1381116351915474E-003 - Bq 1.3549887641999205 0.57268766396786086 1.3550077114995529 -3.4946742333893188E-005 - Bq 1.3549887641999205 1.3549949046795251 0.57270047078788844 -1.1159550995647283E-003 - Bq 0.57268152348825618 1.3549949046795251 1.3550077114995529 -4.9712055703395626E-005 - Bq 1.1546934145375538 1.1546995550171584 1.1547123618371862 -9.7049754786121057E-004 - Bq -1.0336929254375868 0.28170102913432482 1.6888391206480686 -2.5412697288343795E-004 - Bq -0.26404252973307929 1.9648324978447866 0.26404722934931624 8.9798500429254631E-005 - Bq -0.28170913633811545 1.6888263138280408 1.0336976250538235 -1.5689112178109373E-003 - Bq -0.54745307633237084 1.8440721871501726 0.54745777594860778 -6.7165821990342750E-004 - Bq -1.9648406050485772 0.26403442252928871 0.26404722934931624 -9.1835182465161477E-004 - Bq -1.6888344210318313 1.0336848182337959 0.28171383595435240 -7.3510610166828395E-004 - Bq -1.6888344210318313 0.28170102913432482 1.0336976250538237 -9.7978805574112210E-004 - Bq -1.8440802943539631 0.54744496912858021 0.54745777594860778 -9.4428579136517153E-004 - Bq -0.57269577117165160 1.3549949046795251 1.3550077114995529 -1.1107920457450720E-003 - Bq -1.3550030118833156 1.3549949046795251 0.57270047078788844 -8.6465654161453664E-004 - Bq -1.3550030118833156 0.57268766396786086 1.3550077114995529 -1.1425375273408957E-003 - Bq -1.1547076622209489 1.1546995550171584 1.1547123618371862 -1.5471011813801565E-003 - Bq -1.0336929254375866 -0.28170299585851083 1.6888391206480686 -8.1251109227163838E-004 - Bq -0.28170913633811545 -1.0336867849579821 1.6888391206480686 -9.0310802837619756E-004 - Bq -0.54745307633237084 -0.54744693585276616 1.8440849939702002 1.6320417360433343E-005 - Bq -1.9648406050485772 -0.26403638925347467 0.26404722934931624 -7.6210132912126111E-004 - Bq -1.6888344210318313 -0.28170299585851083 1.0336976250538235 -1.1155378147207162E-003 - Bq -1.8440802943539631 -0.54744693585276616 0.54745777594860778 -5.4832456366005514E-004 - Bq -0.26404252973307929 -1.9648344645689726 0.26404722934931624 5.9387061071854312E-005 - Bq -0.28170913633811545 -1.6888282805522268 1.0336976250538237 -1.1570599555536672E-003 - Bq -0.54745307633237084 -1.8440741538743586 0.54745777594860778 4.3798822596640157E-006 - Bq -1.3550030118833156 -0.57268963069204692 1.3550077114995529 -1.4788407391180354E-003 - Bq -0.57269577117165160 -1.3549968714037111 1.3550077114995529 -1.5737001277243323E-003 - Bq -1.1547076622209489 -1.1547015217413443 1.1547123618371862 -1.2141847468612535E-003 - Bq 0.28169488865472020 -1.0336867849579818 1.6888391206480686 -1.6393869763529028E-004 - Bq 0.26402828204968404 -1.9648344645689726 0.26404722934931624 -8.4821223219363768E-004 - Bq 0.28169488865472020 -1.6888282805522268 1.0336976250538235 -1.1298704984085133E-003 - Bq 1.0336786777541915 -1.6888282805522268 0.28171383595435240 -1.0320573151109019E-003 - Bq 0.54743882864897553 -1.8440741538743586 0.54745777594860778 -9.1950012958981226E-004 - Bq 1.9648263573651821 -0.26403638925347467 0.26404722934931624 2.6798057221510990E-005 - Bq 1.6888201733484363 -1.0336867849579818 0.28171383595435240 -2.9792359559347890E-004 - Bq 1.6888201733484363 -0.28170299585851083 1.0336976250538237 -1.5271435487311156E-003 - Bq 1.8440660466705681 -0.54744693585276616 0.54745777594860778 -1.0321307143088168E-003 - Bq 0.57268152348825618 -1.3549968714037111 1.3550077114995529 -1.1270632939909405E-003 - Bq 1.3549887641999205 -1.3549968714037111 0.57270047078788844 -1.1845167502457306E-003 - Bq 1.3549887641999205 -0.57268963069204692 1.3550077114995529 -9.0272059476300878E-004 - Bq 1.1546934145375538 -1.1547015217413443 1.1547123618371862 -1.2918144316122078E-003 - Bq 0.26402828204968404 0.26403442252928871 -1.9648216577489450 -9.2820992982008902E-004 - Bq 1.0336786777541913 0.28170102913432482 -1.6888154737321992 3.7811100447996486E-005 - Bq 0.28169488865472020 1.0336848182337961 -1.6888154737321992 -1.1643385403867265E-003 - Bq 0.54743882864897553 0.54744496912858021 -1.8440613470543308 -1.3617405375639967E-003 - Bq 1.6888201733484363 1.0336848182337961 -0.28169018903848325 -6.3431661572905401E-004 - Bq 0.26402828204968404 1.9648324978447866 -0.26402358243344709 1.2707615359768351E-004 - Bq 1.0336786777541913 1.6888263138280408 -0.28169018903848325 -1.1813856627543057E-003 - Bq 0.28169488865472020 1.6888263138280408 -1.0336739781379547 6.6979012770539714E-006 - Bq 0.54743882864897553 1.8440721871501726 -0.54743412903273869 -6.4088911158482424E-004 - Bq 1.3549887641999205 0.57268766396786086 -1.3549840645836835 3.4528264163760938E-007 - Bq 1.3549887641999205 1.3549949046795251 -0.57267682387201935 -1.2376199832879560E-003 - Bq 0.57268152348825618 1.3549949046795251 -1.3549840645836835 -1.2836918654898812E-003 - Bq 1.1546934145375538 1.1546995550171584 -1.1546887149213168 -1.5439223963779555E-003 - Bq -0.26404252973307929 0.26403442252928871 -1.9648216577489450 -8.7167294921200119E-004 - Bq -0.28170913633811545 1.0336848182337959 -1.6888154737321992 1.0139073857496040E-004 - Bq -1.0336929254375868 0.28170102913432482 -1.6888154737321992 -1.1226124133761172E-003 - Bq -0.54745307633237084 0.54744496912858021 -1.8440613470543308 -7.2244170482008217E-004 - Bq -1.9648406050485772 0.26403442252928871 -0.26402358243344709 -1.1961642530184556E-003 - Bq -1.6888344210318313 1.0336848182337959 -0.28169018903848325 4.4202535600489390E-005 - Bq -1.6888344210318313 0.28170102913432482 -1.0336739781379547 -1.4342188195708113E-003 - Bq -1.8440802943539631 0.54744496912858021 -0.54743412903273869 -8.9890295080736322E-004 - Bq -1.3550030118833156 0.57268766396786086 -1.3549840645836835 -2.2916430738264285E-004 - Bq -0.26404252973307929 -0.26403638925347467 -1.9648216577489450 -7.3392494701662154E-004 - Bq -1.0336929254375866 -0.28170299585851083 -1.6888154737321992 -1.2264304707284345E-003 - Bq -0.28170913633811545 -1.0336867849579821 -1.6888154737321992 -1.1962843297131155E-003 - Bq -0.54745307633237084 -0.54744693585276616 -1.8440613470543308 -8.9803995923475293E-004 - Bq -1.9648406050485772 -0.26403638925347467 -0.26402358243344709 -8.6610469766649296E-004 - Bq -1.6888344210318313 -0.28170299585851083 -1.0336739781379545 -1.2178676319117945E-003 - Bq -1.8440802943539631 -0.54744693585276616 -0.54743412903273869 8.9428755927542592E-005 - Bq -0.28170913633811545 -1.6888282805522268 -1.0336739781379547 5.0623887745799994E-005 - Bq -1.3550030118833156 -0.57268963069204692 -1.3549840645836835 -7.5034695278294774E-004 - Bq -0.57269577117165160 -1.3549968714037111 -1.3549840645836835 9.6372853986316414E-005 - Bq 0.26402828204968404 -0.26403638925347467 -1.9648216577489450 -8.4441856271285569E-004 - Bq 0.28169488865472020 -1.0336867849579818 -1.6888154737321992 -1.2366755558306970E-003 - Bq 0.54743882864897553 -0.54744693585276616 -1.8440613470543308 -7.2502526776756010E-004 - Bq 0.26402828204968404 -1.9648344645689726 -0.26402358243344709 -7.6664676021883434E-004 - Bq 0.28169488865472020 -1.6888282805522268 -1.0336739781379545 -1.4490549817630009E-003 - Bq 1.0336786777541915 -1.6888282805522268 -0.28169018903848325 -1.1531269390610875E-003 - Bq 0.54743882864897553 -1.8440741538743586 -0.54743412903273869 -1.3261070563571470E-003 - Bq 0.57268152348825618 -1.3549968714037111 -1.3549840645836835 -1.3220710218831509E-003 - Bq 1.3549887641999205 -1.3549968714037111 -0.57267682387201935 8.0076537943050829E-006 - Bq -1.9395493484443518 -0.67811997650951139 -5.2611205898953322E-004 2.6170729562824462E-004 - Bq -1.7601453354139671 -0.66663668263744269 0.49974662679904502 5.8006376492510507E-005 - Bq -1.8610551493720027 -0.49390312797700597 0.18369073647351594 2.9954951362071893E-005 - Bq -1.3343033788974985 -1.0328492854501872 0.92558858331551352 9.0802712448368749E-006 - Bq -0.84551393391153273 -1.5216387304361529 0.92558858331551352 3.6763963692249265E-005 - Bq -1.0182474885719697 -1.2055828401106239 1.0264983972735491 8.2902747612450501E-008 - Bq -1.9395493484443518 -1.0213659915781186 -5.2611205898953322E-004 3.7926144109809982E-004 - Bq -1.7601453354139671 -1.0328492854501872 0.49974662679904480 3.3960436936984929E-004 - Bq -1.7601453354139671 -1.5216387304361529 1.0957181813079243E-002 7.2183249111855625E-004 - Bq -1.8610551493720027 -1.2055828401106239 0.18369073647351594 4.8496566335876648E-004 - Bq -0.83403064003946403 -2.1268846999830062 -5.2611205898953322E-004 5.0993814683179893E-004 - Bq -1.3343033788974985 -1.9474806869526216 1.0957181813079243E-002 7.9240961892484887E-004 - Bq -0.84551393391153273 -1.9474806869526216 0.49974662679904502 4.2677913401103021E-004 - Bq -1.0182474885719697 -2.0483905009106573 0.18369073647351594 5.9810897634782016E-004 - Bq -1.5431549274265930 -1.2219905911543236 0.70859817532813940 3.0916875422573836E-004 - Bq -1.5431549274265930 -1.7304902789652474 0.20009848751721568 7.5020374637845900E-004 - Bq -1.0346552396156692 -1.7304902789652474 0.70859817532813940 3.8222271917261755E-004 - Bq -1.4129629549214680 -1.6002983064601222 0.57840620282301425 5.6999033545907494E-004 - Bq -0.49078462497085706 -2.1268846999830062 -5.2611205898953322E-004 3.5815218227656286E-004 - Bq -0.47930133109878836 -1.9474806869526216 0.49974662679904480 2.2701583332189915E-004 - Bq 9.4881138871774559E-003 -1.9474806869526216 1.0957181813079243E-002 3.9926887596630740E-005 - Bq -0.30656777643835159 -2.0483905009106573 0.18369073647351594 2.1653298273407114E-004 - Bq -0.29016002539465185 -1.7304902789652474 0.70859817532813940 6.0529930054656564E-007 - Bq -1.3343033788974985 -0.66663668263744269 -1.2698868225020996 9.9083148904718444E-005 - Bq -1.9395493484443518 -0.67811997650951139 -0.34377212712759647 2.5642899490445033E-004 - Bq -1.7601453354139671 -0.66663668263744269 -0.84404486598563100 2.5083163826249090E-004 - Bq -1.8610551493720027 -0.49390312797700597 -0.52798897566010194 4.1064385567702825E-005 - Bq -1.5431549274265930 -0.47749537693330624 -1.0528964145147255 2.1431724545918751E-005 - Bq -0.83403064003946403 -1.0213659915781186 -1.4492908355324843 2.2075525825155903E-005 - Bq -1.3343033788974985 -1.0328492854501872 -1.2698868225020996 3.6899699619095467E-004 - Bq -0.84551393391153273 -1.5216387304361529 -1.2698868225020996 3.6468313985088991E-004 - Bq -1.0182474885719697 -1.2055828401106239 -1.3707966364601352 2.8459348095935820E-004 - Bq -1.9395493484443518 -1.0213659915781186 -0.34377212712759647 3.9688710224615724E-004 - Bq -1.7601453354139671 -1.0328492854501872 -0.84404486598563078 4.8359973099682441E-004 - Bq -1.7601453354139671 -1.5216387304361529 -0.35525542099966523 7.8245044713540917E-004 - Bq -1.8610551493720027 -1.2055828401106239 -0.52798897566010194 5.8600891611164244E-004 - Bq -0.83403064003946403 -2.1268846999830062 -0.34377212712759647 5.5206634070393732E-004 - Bq -1.3343033788974985 -1.9474806869526216 -0.35525542099966523 8.5297036248593199E-004 - Bq -0.84551393391153273 -1.9474806869526216 -0.84404486598563100 6.2792527517233445E-004 - Bq -1.0182474885719697 -2.0483905009106573 -0.52798897566010194 7.1197188940580285E-004 - Bq -1.5431549274265930 -1.2219905911543236 -1.0528964145147255 5.7361715751011347E-004 - Bq -1.5431549274265930 -1.7304902789652474 -0.54439672670380168 8.8473763434886307E-004 - Bq -1.0346552396156692 -1.7304902789652474 -1.0528964145147255 6.5171869577860652E-004 - Bq -1.4129629549214680 -1.6002983064601222 -0.92270444200960033 8.4886352726236066E-004 - Bq -0.47930133109878836 -1.5216387304361527 -1.2698868225020996 8.0476254024950238E-005 - Bq -0.49078462497085706 -2.1268846999830062 -0.34377212712759647 3.9408810915863483E-004 - Bq -0.47930133109878836 -1.9474806869526216 -0.84404486598563078 3.9578670139958828E-004 - Bq 9.4881138871774559E-003 -1.9474806869526216 -0.35525542099966523 1.0186099876039002E-004 - Bq -0.30656777643835159 -2.0483905009106573 -0.52798897566010194 3.1017494949951279E-004 - Bq -0.29016002539465185 -1.7304902789652474 -1.0528964145147255 9.5599210240321941E-005 - Bq -0.27559347020505809 2.1783453906789232 -0.25059124795729648 3.7874478042515856E-004 - Bq 0.22467926865297622 1.9989413776485383 -0.23910795408522773 9.3212353566893497E-005 - Bq -0.26411017633298933 1.9989413776485383 0.24968149090073805 7.3058429130153468E-005 - Bq -9.1376621672552602E-002 2.0998511916065739 -6.6374399424791009E-002 2.7333969901744689E-004 - Bq -0.61883948527366506 2.1783453906789232 -0.25059124795729648 4.9423999301775358E-004 - Bq -0.63032277914573387 1.9989413776485383 0.24968149090073782 3.4817420046192704E-004 - Bq -1.1191122241316995 1.9989413776485383 -0.23910795408522773 6.6272612014164607E-004 - Bq -0.80305633380617047 2.0998511916065739 -6.6374399424791009E-002 4.8451007246269997E-004 - Bq -1.7243581936785528 1.0728266822740351 -0.25059124795729648 1.3678180972296442E-004 - Bq -1.5449541806481681 1.5730994211320692 -0.23910795408522773 5.0666533633893034E-004 - Bq -1.5449541806481681 1.0843099761461039 0.24968149090073805 5.6233767777588638E-006 - Bq -1.6458639946062037 1.2570435308065406 -6.6374399424791009E-002 3.1217251642770230E-004 - Bq -0.81946408484987021 1.7819509696611640 0.45853303942983242 9.7885993458163216E-005 - Bq -1.3279637726607938 1.7819509696611640 -4.9966648381091265E-002 5.2743366768329852E-004 - Bq -1.3279637726607938 1.2734512818502404 0.45853303942983242 2.3942212179593979E-006 - Bq -1.1977718001556688 1.6517589971560387 0.32834106692470733 2.9384848123879099E-004 - Bq -1.7243581936785528 0.72958066720542825 -0.25059124795729648 2.3256815727832511E-007 - Bq -0.27559347020505809 1.0728266822740351 -1.6993559714307911 6.8351549644848810E-005 - Bq 0.22467926865297622 1.0843099761461039 -1.5199519584004064 3.9827070759426737E-008 - Bq -0.26411017633298933 1.5730994211320697 -1.5199519584004064 4.6993424137379273E-004 - Bq -9.1376621672552602E-002 1.2570435308065406 -1.6208617723584420 2.2784413929467223E-004 - Bq -0.27559347020505809 2.1783453906789232 -0.59383726302590345 4.9185218606684160E-004 - Bq 0.22467926865297622 1.9989413776485383 -0.60532055689797226 3.5822549371256496E-004 - Bq -0.26411017633298933 1.9989413776485383 -1.0941100018839380 6.4324902308742936E-004 - Bq -9.1376621672552602E-002 2.0998511916065739 -0.77805411155840898 4.7604932226618898E-004 - Bq 0.43353081718207082 1.7819509696611640 -0.79446186260210871 9.8475489316401452E-005 - Bq -7.4968870628852866E-002 1.7819509696611640 -1.3029615504130325 4.8999038533693710E-004 - Bq 0.30333884467694572 1.6517589971560387 -1.1727695779079073 2.1955050771521923E-004 - Bq -0.61883948527366506 1.0728266822740351 -1.6993559714307911 2.8404785881100321E-004 - Bq -0.63032277914573387 1.5730994211320692 -1.5199519584004064 6.1983533272187480E-004 - Bq -1.1191122241316995 1.0843099761461039 -1.5199519584004064 4.5051756928812743E-004 - Bq -0.80305633380617047 1.2570435308065406 -1.6208617723584420 4.6479606504181814E-004 - Bq -0.61883948527366506 2.1783453906789232 -0.59383726302590345 6.0487297995102517E-004 - Bq -0.63032277914573387 1.9989413776485383 -1.0941100018839378 8.0279785647356260E-004 - Bq -1.1191122241316995 1.9989413776485383 -0.60532055689797226 8.1426516920525755E-004 - Bq -0.80305633380617047 2.0998511916065739 -0.77805411155840898 7.7455928691478248E-004 - Bq -1.7243581936785528 1.0728266822740351 -0.59383726302590345 2.8328656089125971E-004 - Bq -1.5449541806481681 1.5730994211320692 -0.60532055689797226 6.4114302631007234E-004 - Bq -1.5449541806481681 1.0843099761461039 -1.0941100018839380 4.4321772313725693E-004 - Bq -1.6458639946062037 1.2570435308065406 -0.77805411155840898 4.7241240167809450E-004 - Bq -0.81946408484987021 1.7819509696611640 -1.3029615504130325 8.3063759709275410E-004 - Bq -1.3279637726607938 1.7819509696611640 -0.79446186260210871 8.4220471098513886E-004 - Bq -1.3279637726607938 1.2734512818502404 -1.3029615504130325 6.2138049917923044E-004 - Bq -1.1977718001556688 1.6517589971560387 -1.1727695779079073 9.2093023789880800E-004 - Bq -0.61883948527366506 0.72958066720542825 -1.6993559714307911 5.2044016803878593E-005 - Bq -1.1191122241316993 0.71809737333335943 -1.5199519584004064 1.7252911293860903E-004 - Bq -0.80305633380617047 0.54536381867292261 -1.6208617723584420 5.0972072721586738E-007 - Bq -1.7243581936785528 0.72958066720542825 -0.59383726302590345 7.8691111551620882E-005 - Bq -1.5449541806481681 0.71809737333335943 -1.0941100018839378 1.6184094217120215E-004 - Bq -1.6458639946062037 0.54536381867292261 -0.77805411155840898 1.8766721883756609E-006 - Bq -1.3279637726607938 0.52895606762922298 -1.3029615504130325 1.7674336501844198E-005 - Bq 0.31853790772311047 0.30679010672458323 2.3497986206805712 6.9185244808753676E-004 - Bq 0.81881064658114477 0.31827340059665199 2.1703946076501861 7.4717676380820365E-004 - Bq 0.33002120159517928 0.80706284558261776 2.1703946076501861 7.4205409901904255E-004 - Bq 0.50275475625561594 0.49100695525708871 2.2713044216082219 7.5117803601365757E-004 - Bq 1.4240566161279984 0.30679010672458323 1.2442799122756831 4.1691517127933353E-006 - Bq 1.2446526030976137 0.31827340059665199 1.7445526511337177 3.9370911335721924E-004 - Bq 1.2446526030976137 0.80706284558261776 1.2557632061477522 1.6896292127099832E-005 - Bq 1.3455624170556493 0.49100695525708871 1.4284967608081889 1.1835800577949926E-004 - Bq 0.31853790772311047 1.4123088151294709 1.2442799122756831 3.0350443393032718E-006 - Bq 0.81881064658114477 1.2329048020990863 1.2557632061477522 2.1580649810253061E-005 - Bq 0.33002120159517928 1.2329048020990863 1.7445526511337177 3.9437490885945950E-004 - Bq 0.50275475625561594 1.3338146160571218 1.4284967608081889 1.3668394777648757E-004 - Bq 1.0276621951102394 0.50741470630078844 1.9534041996628124 6.1706780033563349E-004 - Bq 1.0276621951102394 1.0159143941117121 1.4449045118518884 2.9842313723228286E-004 - Bq 0.51916250729931568 1.0159143941117121 1.9534041996628124 6.1526251359882525E-004 - Bq 0.89747022260511433 0.88572242160658698 1.8232122271576872 5.8948564657935229E-004 - Bq -2.4708107345496461E-002 0.30679010672458323 2.3497986206805712 6.5487367121312061E-004 - Bq -3.6191401217565235E-002 0.80706284558261754 2.1703946076501861 6.8889552968278073E-004 - Bq -0.52498084620353103 0.31827340059665199 2.1703946076501861 5.6880164651179968E-004 - Bq -0.20892495587800194 0.49100695525708871 2.2713044216082219 6.5370340163358625E-004 - Bq -2.4708107345496461E-002 1.4123088151294709 1.2442799122756831 2.5322112174033338E-008 - Bq -3.6191401217565235E-002 1.2329048020990863 1.7445526511337177 3.5133747049235207E-004 - Bq -0.20892495587800194 1.3338146160571218 1.4284967608081889 4.3196934214933431E-005 - Bq -0.95082280271999953 0.31827340059665199 1.7445526511337177 2.0357490263151493E-004 - Bq -0.22533270692170168 1.0159143941117121 1.9534041996628124 5.0258517480807530E-004 - Bq -0.73383239473262540 1.0159143941117121 1.4449045118518884 3.4455161646549831E-006 - Bq -0.73383239473262540 0.50741470630078844 1.9534041996628124 4.0320817732042202E-004 - Bq -0.60364042222750025 0.88572242160658698 1.8232122271576872 3.7204611579473367E-004 - Bq -2.4708107345496461E-002 -3.6455908344023742E-002 2.3497986206805712 6.2019779188904117E-004 - Bq -0.52498084620353069 -4.7939202216092519E-002 2.1703946076501861 5.1467849549046037E-004 - Bq -3.6191401217565235E-002 -0.53672864720205837 2.1703946076501861 5.1427495955239880E-004 - Bq -0.20892495587800194 -0.22067275687652924 2.2713044216082219 5.5831469869311169E-004 - Bq -0.95082280271999953 -4.7939202216092519E-002 1.7445526511337177 1.2645472491889696E-004 - Bq -3.6191401217565235E-002 -0.96257060371852687 1.7445526511337177 1.2074293509362859E-004 - Bq -0.73383239473262540 -0.23708050792022897 1.9534041996628124 3.4905072417713314E-004 - Bq -0.22533270692170168 -0.74558019573115275 1.9534041996628124 3.4649912501740951E-004 - Bq -0.60364042222750025 -0.61538822322602760 1.8232122271576872 4.9641504019557591E-005 - Bq 0.31853790772311047 -3.6455908344023742E-002 2.3497986206805712 6.5768445063207231E-004 - Bq 0.33002120159517928 -0.53672864720205804 2.1703946076501861 5.7477545631246625E-004 - Bq 0.81881064658114511 -4.7939202216092519E-002 2.1703946076501861 6.9943547810667446E-004 - Bq 0.50275475625561594 -0.22067275687652924 2.2713044216082219 6.6216020406936835E-004 - Bq 0.33002120159517928 -0.96257060371852687 1.7445526511337177 1.8091220800008361E-004 - Bq 1.4240566161279984 -3.6455908344023742E-002 1.2442799122756831 2.5860652313151727E-007 - Bq 1.2446526030976137 -4.7939202216092519E-002 1.7445526511337177 3.6727392680475137E-004 - Bq 1.3455624170556493 -0.22067275687652924 1.4284967608081889 6.0792606468225638E-005 - Bq 0.51916250729931568 -0.74558019573115275 1.9534041996628124 4.1299991424254782E-004 - Bq 1.0276621951102394 -0.74558019573115275 1.4449045118518884 1.0216625755753289E-005 - Bq 1.0276621951102394 -0.23708050792022897 1.9534041996628124 5.2352666576532347E-004 - Bq 0.89747022260511433 -0.61538822322602760 1.8232122271576872 4.1425734704562728E-004 - Bq 2.2398575498366040 -1.5003798989800142E-002 -0.30668234558011825 4.6364001082540343E-004 - Bq 2.0604535368062198 -3.5205051177313665E-003 0.19359039327791602 1.6334808662979230E-004 - Bq 2.0604535368062198 0.48526893986823438 -0.29519905170804950 3.8064334690499682E-004 - Bq 2.1613633507642551 0.16921304954270536 -0.12246549704761280 3.3843466190030944E-004 - Bq 1.6346115802897507 0.91111089638470288 -0.29519905170804950 1.8670694273374866E-006 - Bq 1.8434631288188452 0.18562080058640509 0.40244194180701065 2.5017251531716433E-007 - Bq 1.8434631288188452 0.69412048839732876 -0.10605774600391306 6.9479700846111468E-005 - Bq 1.6346115802897510 -1.2843645094329101 -0.29519905170804950 3.1017136041353331E-004 - Bq 1.3185556899642219 -1.3852743233909457 -0.12246549704761280 5.9773417920975650E-006 - Bq 2.2398575498366040 -0.35824981405840706 -0.30668234558011825 5.1172550913589077E-004 - Bq 2.0604535368062198 -0.85852255291644142 -0.29519905170804950 5.5847566157318047E-004 - Bq 2.0604535368062198 -0.36973310793047587 0.19359039327791627 2.9640330767666495E-004 - Bq 2.1613633507642551 -0.54246666259091258 -0.12246549704761280 4.5671858947823050E-004 - Bq 1.8434631288188452 -1.0673741014455360 -0.10605774600391306 3.8662977679006021E-004 - Bq 1.8434631288188452 -0.55887441363461232 0.40244194180701065 1.3286867411874495E-004 - Bq 1.7132711563137202 -0.93718212894041097 0.27224996930188555 9.1867945456813039E-005 - Bq 1.1343388414317164 -1.5003798989800142E-002 -1.7554470690536130 2.0389831906009816E-004 - Bq 1.6346115802897507 -3.5205051177313665E-003 -1.5760430560232284 5.9577219155186644E-004 - Bq 1.1458221353037852 0.48526893986823438 -1.5760430560232284 1.8129682561056570E-005 - Bq 1.3185556899642219 0.16921304954270536 -1.6769528699812639 3.0389688966796745E-004 - Bq 2.2398575498366040 -1.5003798989800142E-002 -0.64992836064872528 5.9017958001933120E-004 - Bq 2.0604535368062198 -3.5205051177313665E-003 -1.1502010995067595 7.8748089430228101E-004 - Bq 2.0604535368062198 0.48526893986823438 -0.66141165452079398 5.0707430838957163E-004 - Bq 2.1613633507642551 0.16921304954270536 -0.83414520918123070 6.4507146861777359E-004 - Bq 1.6346115802897507 0.91111089638470288 -0.66141165452079398 9.0248221331838390E-005 - Bq 1.8434631288188452 0.18562080058640509 -1.3590526480358540 6.7754459680085860E-004 - Bq 1.8434631288188452 0.69412048839732876 -0.85055296022493043 4.1758327816757439E-004 - Bq 1.3349634410079216 0.69412048839732876 -1.3590526480358540 9.4191700885446679E-005 - Bq 1.7132711563137202 0.56392851589220361 -1.2288606755307290 4.9396221109374310E-004 - Bq 0.79109282636310940 -1.5003798989800142E-002 -1.7554470690536130 6.1538214176179363E-006 - Bq 0.79109282636310940 -0.35824981405840706 -1.7554470690536130 5.0619299712051026E-005 - Bq 0.77960953249104070 -0.85852255291644164 -1.5760430560232284 3.5455409177098107E-005 - Bq 0.77960953249104070 -1.2843645094329101 -1.1502010995067597 3.4440980781206815E-007 - Bq 1.1343388414317164 -0.35824981405840706 -1.7554470690536130 2.9537216764222092E-004 - Bq 1.1458221353037852 -0.85852255291644142 -1.5760430560232284 3.6431175626012655E-004 - Bq 1.6346115802897510 -0.36973310793047587 -1.5760430560232284 6.6717130294959579E-004 - Bq 1.3185556899642219 -0.54246666259091258 -1.6769528699812639 4.5308206492189706E-004 - Bq 1.1343388414317164 -1.4637685224632948 -0.64992836064872528 1.4902952195299211E-005 - Bq 1.1458221353037852 -1.2843645094329101 -1.1502010995067595 1.8216467423767097E-004 - Bq 1.6346115802897510 -1.2843645094329101 -0.66141165452079398 4.2756522834618092E-004 - Bq 1.3185556899642219 -1.3852743233909457 -0.83414520918123070 2.3260964615758056E-004 - Bq 2.2398575498366040 -0.35824981405840706 -0.64992836064872528 6.3717351722110849E-004 - Bq 2.0604535368062198 -0.85852255291644142 -0.66141165452079398 7.2308287195855755E-004 - Bq 2.0604535368062198 -0.36973310793047587 -1.1502010995067597 8.5325165093041251E-004 - Bq 2.1613633507642551 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6.3717351735786325E-004 + Bq 2.0604535368854435 -0.85852255295739155 -0.66141165444707972 7.2308287214707450E-004 + Bq 2.0604535368854435 -0.36973310797142600 -1.1502010994330454 8.5325165093010189E-004 + Bq 2.1613633508434789 -0.54246666263186272 -0.83414520910751633 7.6823401165749075E-004 + Bq 1.3349634410871456 -1.0673741014864861 -1.3590526479621399 4.6508514158870328E-004 + Bq 1.8434631288980692 -1.0673741014864861 -0.85055296015121606 6.8896509002716968E-004 + Bq 1.8434631288980692 -0.55887441367556245 -1.3590526479621399 8.2865911087387403E-004 + Bq 1.7132711563929441 -0.93718212898136111 -1.2288606754570148 7.9778546449492556E-004 diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw index 81ce39e..1d38e5b 100644 --- a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -36,9 +36,9 @@ Job information --------------- - hostname = crcfe02.crc.nd.edu + hostname = d32cepyc217.crc.nd.edu program = nwchem - date = Tue May 12 14:45:14 2026 + date = Tue May 12 15:35:24 2026 compiled = Wed_Dec_10_07:02:44_2025 source = /home/conda/feedstock_root/build_artifacts/bld/rattler-build_nwchem_1765343020/work @@ -50,7 +50,7 @@ prefix = SP-NoInitXYZ-Mol_Methane_0. data base = ./SP-NoInitXYZ-Mol_Methane_0.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -58,8 +58,8 @@ Memory information ------------------ - heap = 131071998 doubles = 1000.0 Mbytes - stack = 131071995 doubles = 1000.0 Mbytes + heap = 131071994 doubles = 1000.0 Mbytes + stack = 131071999 doubles = 1000.0 Mbytes global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) total = 524287993 doubles = 4000.0 Mbytes verify = yes @@ -248,7 +248,7 @@ symmetry adapt = F - Forming initial guess at 0.4s + Forming initial guess at 0.3s Starting SCF solution at 0.4s @@ -263,7 +263,7 @@ Two-electron energy = 26.003061815049 Nuclear repulsion energy = 13.408335194495 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -309,19 +309,19 @@ symmetry adapt = F - Forming initial guess at 0.7s + Forming initial guess at 0.8s - Starting SCF solution at 0.7s + Starting SCF solution at 0.8s Final RHF results ------------------ - Total SCF energy = -40.171507904512 - One-electron energy = -79.623442681274 - Two-electron energy = 26.022084938562 + Total SCF energy = -40.171507904519 + One-electron energy = -79.623442681287 + Two-electron energy = 26.022084938568 Nuclear repulsion energy = 13.429849838201 Time for solution = 0.1s @@ -357,7 +357,7 @@ The SCF is already converged - Total SCF energy = -40.171507904512 + Total SCF energy = -40.171507904519 NWChem Gradients Module ----------------------- @@ -378,7 +378,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.2 +@ 1 -40.17150790 -6.8D-06 0.00011 0.00007 0.00171 0.00325 1.1 ok ok no constraints, skipping 0.0000000000000000 @@ -405,17 +405,17 @@ Forming initial guess at 1.2s - Starting SCF solution at 1.3s + Starting SCF solution at 1.2s Final RHF results ------------------ - Total SCF energy = -40.171507972593 - One-electron energy = -79.619761507344 - Two-electron energy = 26.020355706127 - Nuclear repulsion energy = 13.427897828624 + Total SCF energy = -40.171507972587 + One-electron energy = -79.619761507322 + Two-electron energy = 26.020355706117 + Nuclear repulsion energy = 13.427897828618 Time for solution = 0.1s @@ -450,7 +450,7 @@ The SCF is already converged - Total SCF energy = -40.171507972593 + Total SCF energy = -40.171507972587 NWChem Gradients Module ----------------------- @@ -540,7 +540,7 @@ 10 Bend 4 1 5 109.47122 -0.00001 - Task times cpu: 1.2s wall: 1.2s + Task times cpu: 1.3s wall: 1.3s NWChem Input Module @@ -628,7 +628,7 @@ molecular volume = 37.421 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0966244496362660 + 1 1.0966244496329995 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -636,14 +636,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94888821800985690 + 9 0.94888821800712919 10 1.4023536759743744 - 11 1.0494620327734876 + 11 1.0494620327718973 12 1.4023536759743744 - 13 1.2508139783266423 - 14 0.37901818457035241 + 13 1.2508139783261993 + 14 0.37901818456613551 15 1.4023536759743744 - 16 1.3628737620988736 + 16 1.3628737620979177 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -654,23 +654,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 3.4595835209899548E-002 + 27 3.4595835209365586E-002 28 1.4023536759743744 29 1.4023536759743744 30 1.4023536759743744 - 31 0.17134793990319291 + 31 0.17134793990066982 32 1.4023536759743744 - 33 8.2807898207609924E-003 + 33 8.2807898203041529E-003 34 1.4023536759743744 35 1.4023536759743744 36 1.4023536759743744 - 37 1.1237737631249556 + 37 1.1237737631229954 38 1.4023536759743744 39 1.4023536759743744 40 1.4023536759743744 41 1.4023536759743744 - 42 7.1393818081064278E-002 - 43 1.3297124369330162 + 42 7.1393818079298621E-002 + 43 1.3297124369318076 44 1.4023536759743744 45 1.4023536759743744 46 1.4023536759743744 @@ -678,37 +678,37 @@ 48 1.4023536759743744 49 1.4023536759743744 50 1.4023536759743744 - 51 0.70271068577757467 + 51 0.70271068577509899 52 1.4023536759743744 53 1.4023536759743744 54 1.4023536759743744 - 55 0.53286039257648965 + 55 0.53286039257149376 56 1.4023536759743744 - 57 1.2816102020540142E-002 - 58 1.4019990331142804 - 59 6.1446727262875523E-004 + 57 1.2816102019738191E-002 + 58 1.4019990331142229 + 59 6.1446727255681441E-004 60 1.4023536759743744 61 1.4023536759743744 62 1.4023536759743744 63 1.4023536759743744 - 64 0.45521294510046667 + 64 0.45521294509614102 65 1.4023536759743744 66 1.4023536759743744 67 1.4023536759743744 - 68 0.12212545919526752 + 68 0.12212545919334541 69 1.4023536759743744 70 1.4023536759743744 - 71 1.2741176130946881 + 71 1.2741176130931458 72 1.4023536759743744 73 1.4023536759743744 74 1.4023536759743744 75 1.4023536759743744 76 1.4023536759743744 77 1.4023536759743744 - 78 0.33939738255444157 - 79 0.16690947095064099 + 78 0.33939738255236812 + 79 0.16690947094868461 80 1.4023536759743744 - 81 0.53426384734205101 + 81 0.53426384733955712 82 1.4023536759743744 83 1.4023536759743744 84 1.4023536759743744 @@ -717,39 +717,39 @@ 87 1.4023536759743744 88 1.4023536759743744 89 1.4023536759743744 - 90 1.4905370570836088E-002 - 91 0.50887083575450764 - 92 8.7469875561029420E-002 - 93 5.2598080742568262E-002 - 94 3.2841337640902635E-002 - 95 0.17258074077542004 - 96 1.3464008489292800E-004 + 90 1.4905370570343603E-002 + 91 0.50887083575559111 + 92 8.7469875562100327E-002 + 93 5.2598080743359338E-002 + 94 3.2841337641565993E-002 + 95 0.17258074077700664 + 96 1.3464008491362656E-004 97 0.59249438463404180 - 98 0.58781585958125493 + 98 0.58781585958147409 99 0.59249438463404180 100 0.59249438463404180 101 0.59249438463404180 102 0.59249438463404180 103 0.59249438463404180 104 0.59249438463404180 - 105 0.58109550304828272 + 105 0.58109550304866953 106 0.59249438463404180 107 0.59249438463404180 108 0.59249438463404180 109 0.59249438463404180 - 110 0.54074699889028721 - 111 8.7870302395790412E-002 - 112 0.56488622249971321 - 113 1.6659216497020043E-003 - 114 0.12511786909364470 - 115 0.57078272171589250 - 116 0.53079626569447613 - 117 0.27929454784191343 - 118 3.9687673443962117E-002 - 119 0.12676302568033523 - 120 0.59161671760184731 + 110 0.54074699889124611 + 111 8.7870302396953093E-002 + 112 0.56488622250038723 + 113 1.6659216498116167E-003 + 114 0.12511786909478465 + 115 0.57078272171640965 + 116 0.53079626569536775 + 117 0.27929454784343105 + 118 3.9687673444585889E-002 + 119 0.12676302568150810 + 120 0.59161671760191570 121 0.59249438463404180 - 122 0.57934041633271816 + 122 0.57934041633309818 123 0.59249438463404180 124 0.59249438463404180 125 0.59249438463404180 @@ -762,40 +762,40 @@ 132 0.59249438463404180 133 0.59249438463404180 134 0.59249438463404180 - 135 0.45734226122501076 + 135 0.45734226122634586 136 0.59249438463404180 137 0.59249438463404180 - 138 0.20569064223528988 + 138 0.20569064223691433 139 0.59249438463404180 - 140 0.48261379492429413 + 140 0.48261379492555662 141 0.59249438463404180 - 142 0.40562652540827199 - 143 0.42971943093712589 - 144 0.58872629190234871 + 142 0.40562652541056959 + 143 0.42971943093926046 + 144 0.58872629190262482 145 0.59249438463404180 - 146 0.59141085524906323 + 146 0.59141085524918413 147 0.59249438463404180 148 0.59249438463404180 - 149 0.48257472382360883 + 149 0.48257472382526567 150 0.59249438463404180 - 151 7.4120696905961691E-003 - 152 0.55183468946624781 - 153 0.35729058636534333 + 151 7.4120696909249365E-003 + 152 0.55183468946726943 + 153 0.35729058636760003 154 0.59249438463404180 - 155 3.0075635572450639E-003 - 156 0.54003844025707326 - 157 9.0000869714040692E-004 - 158 0.41697686650115023 + 155 3.0075635574343253E-003 + 156 0.54003844025828218 + 157 9.0000869722398796E-004 + 158 0.41697686650332388 159 0.59249438463404180 - 160 0.50455526704922016 + 160 0.50455526705089238 161 0.59249438463404180 - 162 0.58755068527856780 + 162 0.58755068527890042 163 0.59249438463404180 164 0.59249438463404180 - 165 0.28838633084052723 + 165 0.28838633084301574 166 0.59249438463404180 - 167 0.48934331874472520 - 168 0.58868981737903225 + 167 0.48934331874657233 + 168 0.58868981737929871 169 0.59249438463404180 170 0.59249438463404180 171 0.59249438463404180 @@ -803,7 +803,7 @@ 173 0.59249438463404180 174 0.59249438463404180 175 0.59249438463404180 - 176 0.59218840928874772 + 176 0.59218840928879746 177 0.59249438463404180 178 0.59249438463404180 179 0.59249438463404180 @@ -811,103 +811,103 @@ 181 0.59249438463404180 182 0.59249438463404180 183 0.59249438463404180 - 184 9.5976491226595878E-002 - 185 0.37991609024802836 - 186 9.5176216742391944E-004 - 187 0.14460202818731022 - 188 0.40191821398777949 - 189 5.1339757907691679E-003 - 190 5.2510104574195776E-002 + 184 9.5976491228162597E-002 + 185 0.37991609025018158 + 186 9.5176216751742353E-004 + 187 0.14460202818904944 + 188 0.40191821398981459 + 189 5.1339757910266468E-003 + 190 5.2510104575273379E-002 191 0.59249438463404180 192 0.59249438463404180 193 0.59249438463404180 194 0.59249438463404180 - 195 1.9400693521094321E-002 + 195 1.9400693521488925E-002 196 0.59249438463404180 - 197 7.6451100469747457E-002 - 198 0.39429269601470002 - 199 1.1684367248022243E-002 - 200 6.9401077222713881E-002 + 197 7.6451100470560279E-002 + 198 0.39429269601599731 + 199 1.1684367248252982E-002 + 200 6.9401077223425256E-002 201 0.59249438463404180 - 202 0.37359183606369117 + 202 0.37359183606482971 203 0.59249438463404180 - 204 0.47319706767244202 + 204 0.47319706767346065 205 0.59249438463404180 206 0.59249438463404180 207 0.59249438463404180 208 0.59249438463404180 209 0.59249438463404180 210 0.59249438463404180 - 211 1.2727916471785727E-004 + 211 1.2727916472966318E-004 212 0.59249438463404180 - 213 0.14923338427274496 - 214 0.34830513903953392 + 213 0.14923338427361726 + 214 0.34830513904053301 215 0.59249438463404180 - 216 1.5552244259928651E-002 + 216 1.5552244260165179E-002 217 0.59249438463404180 - 218 0.59208631974313919 + 218 0.59208631974316872 219 0.59249438463404180 220 0.59249438463404180 221 0.59249438463404180 222 0.59249438463404180 - 223 0.23907237713580615 - 224 0.26278215891006307 - 225 0.58725975834196653 - 226 0.58876963082857925 - 227 0.36807807210543342 + 223 0.23907237713680979 + 224 0.26278215891129980 + 225 0.58725975834212096 + 226 0.58876963082871681 + 227 0.36807807210654209 228 0.59249438463404180 229 0.59249438463404180 230 0.59249438463404180 231 0.59249438463404180 - 232 0.38050325625794068 - 233 1.4302223442517496E-003 + 232 0.38050325625920578 + 233 1.4302223443301838E-003 234 0.59249438463404180 - 235 0.18579465742603279 + 235 0.18579465742732426 236 0.59249438463404180 - 237 3.0997265085076390E-002 + 237 3.0997265085602410E-002 238 0.59249438463404180 - 239 0.59249077002174866 + 239 0.59249077002175077 240 0.59249438463404180 - 241 0.54660966141970968 + 241 0.54660966142067702 242 0.59249438463404180 243 0.59249438463404180 - 244 2.3793384808029130E-003 - 245 2.9422492832581392E-003 - 246 0.17717307107338884 - 247 0.58700990426289035 - 248 2.0197100798748986E-002 + 244 2.3793384809476146E-003 + 245 2.9422492834288451E-003 + 246 0.17717307107511412 + 247 0.58700990426314092 + 248 2.0197100799239320E-002 249 0.59249438463404180 250 0.59249438463404180 - 251 0.58845148908605049 + 251 0.58845148908627687 252 0.59249438463404180 253 0.59249438463404180 - 254 0.15842958909135257 - 255 0.17344877792605598 - 256 0.57915465276066747 + 254 0.15842958909297669 + 255 0.17344877792768282 + 256 0.57915465276106926 257 0.59249438463404180 - 258 0.33029434078035758 + 258 0.33029434078202091 259 0.59249438463404180 260 0.59249438463404180 261 0.59249438463404180 262 0.59249438463404180 263 0.59249438463404180 - 264 0.22792440114904677 + 264 0.22792440115083651 265 0.59249438463404180 266 0.59249438463404180 - 267 0.41322689529082346 + 267 0.41322689529242101 268 0.59249438463404180 - 269 3.4612437631195536E-002 - 270 0.12367189164065022 - 271 0.11748265565188228 - 272 1.6300329755790501E-003 - 273 0.59245176727532922 + 269 3.4612437631805881E-002 + 270 0.12367189164182904 + 271 0.11748265565301916 + 272 1.6300329756684360E-003 + 273 0.59245176727533910 274 0.59249438463404180 275 0.59249438463404180 276 0.59249438463404180 - 277 0.13833408670508365 - 278 0.54785914444935513 + 277 0.13833408670639424 + 278 0.54785914445014405 279 0.59249438463404180 - 280 0.57503844305391516 + 280 0.57503844305439322 281 0.59249438463404180 282 0.59249438463404180 283 0.59249438463404180 @@ -950,10 +950,10 @@ symmetry adapt = F - Forming initial guess at 1.5s + Forming initial guess at 1.6s - Starting SCF solution at 1.5s + Starting SCF solution at 1.6s COSMO solvation phase @@ -968,13 +968,13 @@ Final RHF results ------------------ - Total SCF energy = -40.171933705814 - One-electron energy = -79.646289473450 - Two-electron energy = 26.030869238339 - Nuclear repulsion energy = 13.427897828624 - COSMO energy = 0.015588700674 + Total SCF energy = -40.171933705809 + One-electron energy = -79.646289473577 + Two-electron energy = 26.030869238470 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.015588700680 - Time for solution = 0.2s + Time for solution = 0.4s NWChem Gradients Module @@ -996,7 +996,7 @@ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 1.8 +@ 0 -40.17193371 0.0D+00 0.00035 0.00021 0.00000 0.00000 2.1 ok ok ok ok no constraints, skipping 0.0000000000000000 @@ -1024,7 +1024,7 @@ 1 -0.00001346 -0.00000186 0.00002234 2.000 2 -1.25176892 -1.60578140 -0.32531467 1.300 3 -0.84511660 1.70302801 -0.79786925 1.300 - 4 0.27762890 0.25542878 2.02702763 1.300 + 4 0.27762891 0.25542878 2.02702763 1.300 5 1.81926913 -0.35267353 -0.90386606 1.300 number of segments per atom = 128 number of points per atom = 128 @@ -1040,7 +1040,7 @@ molecular volume = 37.423 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0946962216281477 + 1 1.0946962203943291 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -1048,14 +1048,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94624109185971006 + 9 0.94624109124864753 10 1.4023536759743744 - 11 1.0469236026698594 + 11 1.0469236020017314 12 1.4023536759743744 - 13 1.2493112626057155 - 14 0.37605629101208665 + 13 1.2493112627980110 + 14 0.37605629094535636 15 1.4023536759743744 - 16 1.3621836105060188 + 16 1.3621836102740914 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -1066,23 +1066,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 3.3785132074408461E-002 + 27 3.3785132229223178E-002 28 1.4023536759743744 29 1.4023536759743744 30 1.4023536759743744 - 31 0.16909085392732870 + 31 0.16909085473013213 32 1.4023536759743744 - 33 7.8948202818936806E-003 + 33 7.8948203782713434E-003 34 1.4023536759743744 35 1.4023536759743744 36 1.4023536759743744 - 37 1.1219269646014352 + 37 1.1219269650279999 38 1.4023536759743744 39 1.4023536759743744 40 1.4023536759743744 41 1.4023536759743744 - 42 7.0227423721802393E-002 - 43 1.3288682638152813 + 42 7.0227423024003741E-002 + 43 1.3288682630967019 44 1.4023536759743744 45 1.4023536759743744 46 1.4023536759743744 @@ -1090,37 +1090,37 @@ 48 1.4023536759743744 49 1.4023536759743744 50 1.4023536759743744 - 51 0.69931944640369692 + 51 0.69931944827219117 52 1.4023536759743744 53 1.4023536759743744 54 1.4023536759743744 - 55 0.52945772967259463 + 55 0.52945773099007465 56 1.4023536759743744 - 57 1.2277147755131551E-002 - 58 1.4019601172784206 - 59 5.4108476892963161E-004 + 57 1.2277148052662813E-002 + 58 1.4019601173064511 + 59 5.4108479309267633E-004 60 1.4023536759743744 61 1.4023536759743744 62 1.4023536759743744 63 1.4023536759743744 - 64 0.45219859959947772 + 64 0.45219860124756012 65 1.4023536759743744 66 1.4023536759743744 67 1.4023536759743744 - 68 0.12063868503547870 + 68 0.12063868395469179 69 1.4023536759743744 70 1.4023536759743744 - 71 1.2729383265230174 + 71 1.2729383262748142 72 1.4023536759743744 73 1.4023536759743744 74 1.4023536759743744 75 1.4023536759743744 76 1.4023536759743744 77 1.4023536759743744 - 78 0.33692566731332801 - 79 0.16455456537186816 + 78 0.33692566611878288 + 79 0.16455456599247939 80 1.4023536759743744 - 81 0.53084262397065274 + 81 0.53084262440502994 82 1.4023536759743744 83 1.4023536759743744 84 1.4023536759743744 @@ -1129,39 +1129,39 @@ 87 1.4023536759743744 88 1.4023536759743744 89 1.4023536759743744 - 90 1.4384658017020054E-002 - 91 0.50998312172803040 - 92 8.8525073957051392E-002 - 93 5.3404162204037341E-002 - 94 3.3467244450629603E-002 - 95 0.17406725168912432 - 96 1.5461853284517421E-004 + 90 1.4384657923648261E-002 + 91 0.50998312188265094 + 92 8.8525074103210061E-002 + 93 5.3404162341315890E-002 + 94 3.3467244485089996E-002 + 95 0.17406725162371961 + 96 1.5461853287672148E-004 97 0.59249438463404180 - 98 0.58802852466860500 + 98 0.58802852468669908 99 0.59249438463404180 100 0.59249438463404180 101 0.59249438463404180 102 0.59249438463404180 103 0.59249438463404180 104 0.59249438463404180 - 105 0.58146622766449163 + 105 0.58146622768317047 106 0.59249438463404180 107 0.59249438463404180 108 0.59249438463404180 109 0.59249438463404180 - 110 0.54167285324069214 - 111 8.9037428698979459E-002 - 112 0.56554958639772723 - 113 1.7712413239189626E-003 - 114 0.12643998268080273 - 115 0.57132565337997898 - 116 0.53177543115154435 - 117 0.28093754348303634 - 118 4.0404360472072097E-002 - 119 0.12813011083439588 - 120 0.59169261204943768 + 110 0.54167285314571589 + 111 8.9037428507197661E-002 + 112 0.56554958631701735 + 113 1.7712413100976511E-003 + 114 0.12643998279978724 + 115 0.57132565345282738 + 116 0.53177543126991356 + 117 0.28093754374125385 + 118 4.0404360568984603E-002 + 119 0.12813011084297748 + 120 0.59169261205303147 121 0.59249438463404180 - 122 0.57976699770052076 + 122 0.57976699770408346 123 0.59249438463404180 124 0.59249438463404180 125 0.59249438463404180 @@ -1174,41 +1174,41 @@ 132 0.59249438463404180 133 0.59249438463404180 134 0.59249438463404180 - 135 0.45883400524422330 + 135 0.45883400514628225 136 0.59249438463404180 137 0.59249438463404180 - 138 0.20736886599365317 + 138 0.20736886573227586 139 0.59249438463404180 - 140 0.48399086432285854 + 140 0.48399086418740750 141 0.59249438463404180 - 142 0.40724509293002598 - 143 0.43123847089766465 - 144 0.58891902878097502 + 142 0.40724509270081960 + 143 0.43123847088301592 + 144 0.58891902876744240 145 0.59249438463404180 - 146 0.59149549241640298 + 146 0.59149549242012001 147 0.59249438463404180 148 0.59249438463404180 - 149 0.48378877731889852 + 149 0.48378877757674271 150 0.59249438463404180 - 151 7.6570086412785232E-003 - 152 0.55258016940420407 - 153 0.35891727596422374 + 151 7.6570087125775212E-003 + 152 0.55258016955772626 + 153 0.35891727615378677 154 0.59249438463404180 - 155 3.1483982749882897E-003 - 156 0.54091268165630735 - 157 9.6334403274102147E-004 - 158 0.41851881345902980 - 159 6.3005257602249940E-005 + 155 3.1483983128373764E-003 + 156 0.54091268179743424 + 157 9.6334405075739697E-004 + 158 0.41851881315274647 + 159 6.3005253986309873E-005 160 0.59249438463404180 - 161 0.50573617124073311 + 161 0.50573617098345802 162 0.59249438463404180 - 163 0.58778200894089727 + 163 0.58778200890227650 164 0.59249438463404180 165 0.59249438463404180 - 166 0.29013142556604232 + 166 0.29013142515661589 167 0.59249438463404180 - 168 0.49063878134636552 - 169 0.58887810043736288 + 168 0.49063878103511321 + 169 0.58887810041247035 170 0.59249438463404180 171 0.59249438463404180 172 0.59249438463404180 @@ -1216,7 +1216,7 @@ 174 0.59249438463404180 175 0.59249438463404180 176 0.59249438463404180 - 177 0.59222338213213910 + 177 0.59222338213743375 178 0.59249438463404180 179 0.59249438463404180 180 0.59249438463404180 @@ -1224,103 +1224,103 @@ 182 0.59249438463404180 183 0.59249438463404180 184 0.59249438463404180 - 185 9.7101898835815936E-002 - 186 0.38147366990618337 - 187 1.0206831659588308E-003 - 188 0.14588708213398033 - 189 0.40340516698467072 - 190 5.3263181744575084E-003 - 191 5.3300339471425526E-002 + 185 9.7101898672259240E-002 + 186 0.38147366986047637 + 187 1.0206831587932705E-003 + 188 0.14588708239881717 + 189 0.40340516712800856 + 190 5.3263182113106617E-003 + 191 5.3300339507848828E-002 192 0.59249438463404180 193 0.59249438463404180 194 0.59249438463404180 195 0.59249438463404180 - 196 1.9858127597473515E-002 + 196 1.9858127635342303E-002 197 0.59249438463404180 - 198 7.7458533231817839E-002 - 199 0.39584748305908585 - 200 1.2032011370285841E-002 - 201 7.0370647247890397E-002 + 198 7.7458533334300958E-002 + 199 0.39584748318287521 + 200 1.2032011406082215E-002 + 201 7.0370647353586710E-002 202 0.59249438463404180 - 203 0.37521824757292105 + 203 0.37521824772428997 204 0.59249438463404180 - 205 0.47451827687146847 + 205 0.47451827699474175 206 0.59249438463404180 207 0.59249438463404180 208 0.59249438463404180 209 0.59249438463404180 210 0.59249438463404180 211 0.59249438463404180 - 212 1.4695552854231537E-004 + 212 1.4695553040296568E-004 213 0.59249438463404180 - 214 0.15063346625402935 - 215 0.34992526894506065 + 214 0.15063346635276034 + 215 0.34992526891678521 216 0.59249438463404180 - 217 1.5962152857859999E-002 + 217 1.5962152871601017E-002 218 0.59249438463404180 - 219 0.59213043686866607 + 219 0.59213043686972133 220 0.59249438463404180 221 0.59249438463404180 222 0.59249438463404180 223 0.59249438463404180 - 224 0.24064824108187619 - 225 0.26434582565325115 - 226 0.58748382882778105 - 227 0.58894830393885766 - 228 0.36963770837043852 + 224 0.24064824101934054 + 225 0.26434582556274672 + 226 0.58748382881956707 + 227 0.58894830393076336 + 228 0.36963770828011622 229 0.59249438463404180 230 0.59249438463404180 231 0.59249438463404180 232 0.59249438463404180 - 233 0.38202886716631379 - 234 1.5191094534392183E-003 + 233 0.38202886710290540 + 234 1.5191094591322344E-003 235 0.59249438463404180 - 236 0.18725005758487462 + 236 0.18725005764748159 237 0.59249438463404180 - 238 3.1583048892409316E-002 + 238 3.1583048891378217E-002 239 0.59249438463404180 - 240 0.59249240279376958 + 240 0.59249240279377025 241 0.59249438463404180 - 242 0.54741747226741599 + 242 0.54741747240674610 243 0.59249438463404180 244 0.59249438463404180 - 245 2.5048839843944582E-003 - 246 3.0810211887739294E-003 - 247 0.17862677460191281 - 248 0.58724483982509956 - 249 2.0666684230654542E-002 + 245 2.5048839895704593E-003 + 246 3.0810212202403344E-003 + 247 0.17862677473855587 + 248 0.58724483985272213 + 249 2.0666684304467487E-002 250 0.59249438463404180 251 0.59249438463404180 - 252 0.58864191245730912 + 252 0.58864191249143683 253 0.59249438463404180 254 0.59249438463404180 - 255 0.15979233392060987 - 256 0.17486721662050497 - 257 0.57958269876197066 + 255 0.15979233424812483 + 256 0.17486721693812179 + 257 0.57958269869433021 258 0.59249438463404180 - 259 0.33202534477846934 + 259 0.33202534448621901 260 0.59249438463404180 261 0.59249438463404180 262 0.59249438463404180 263 0.59249438463404180 264 0.59249438463404180 - 265 0.22953212312732052 + 265 0.22953212309392665 266 0.59249438463404180 267 0.59249438463404180 - 268 0.41481239443750861 + 268 0.41481239422977784 269 0.59249438463404180 - 270 3.5306120986425500E-002 - 271 0.12502180073598784 - 272 0.11879184440512276 - 273 1.7328476999599700E-003 - 274 0.59246178661566984 + 270 3.5306120835699603E-002 + 271 0.12502180047425815 + 272 0.11879184421273575 + 273 1.7328476927805753E-003 + 274 0.59246178661436888 275 0.59249438463404180 276 0.59249438463404180 277 0.59249438463404180 - 278 0.13968562375003318 - 279 0.54869770717848343 + 278 0.13968562381793342 + 279 0.54869770715190846 280 0.59249438463404180 - 281 0.57552426026571324 + 281 0.57552426027883918 282 0.59249438463404180 283 0.59249438463404180 284 0.59249438463404180 @@ -1363,10 +1363,10 @@ symmetry adapt = F - Forming initial guess at 1.9s + Forming initial guess at 2.2s - Starting SCF solution at 1.9s + Starting SCF solution at 2.2s COSMO solvation phase @@ -1374,20 +1374,20 @@ ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -40.1719343060 - (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) + sol phase energy = -40.1719343061 + (electrostatic) solvation energy = 40.1719343061 (25208.27 kcal/mol) Final RHF results ------------------ - Total SCF energy = -40.171934306049 - One-electron energy = -79.635513628047 - Two-electron energy = 26.025810987403 - Nuclear repulsion energy = 13.422133685030 - COSMO energy = 0.015634649564 + Total SCF energy = -40.171934306052 + One-electron energy = -79.635513628042 + Two-electron energy = 26.025810987401 + Nuclear repulsion energy = 13.422133685024 + COSMO energy = 0.015634649565 - Time for solution = 0.1s + Time for solution = 0.2s Line search: @@ -1422,7 +1422,7 @@ 1 -0.00001346 -0.00000186 0.00002234 2.000 2 -1.25176892 -1.60578140 -0.32531467 1.300 3 -0.84511660 1.70302801 -0.79786925 1.300 - 4 0.27762890 0.25542878 2.02702763 1.300 + 4 0.27762891 0.25542878 2.02702763 1.300 5 1.81926913 -0.35267353 -0.90386606 1.300 number of segments per atom = 128 number of points per atom = 128 @@ -1438,7 +1438,7 @@ molecular volume = 37.423 angstrom**3 G(cav/disp) = 1.137 kcal/mol Contributions to the molecular surface - 1 1.0946962216281477 + 1 1.0946962203943291 2 1.4023536759743744 3 1.4023536759743744 4 1.4023536759743744 @@ -1446,14 +1446,14 @@ 6 1.4023536759743744 7 1.4023536759743744 8 1.4023536759743744 - 9 0.94624109185971006 + 9 0.94624109124864753 10 1.4023536759743744 - 11 1.0469236026698594 + 11 1.0469236020017314 12 1.4023536759743744 - 13 1.2493112626057155 - 14 0.37605629101208665 + 13 1.2493112627980110 + 14 0.37605629094535636 15 1.4023536759743744 - 16 1.3621836105060188 + 16 1.3621836102740914 17 1.4023536759743744 18 1.4023536759743744 19 1.4023536759743744 @@ -1464,23 +1464,23 @@ 24 1.4023536759743744 25 1.4023536759743744 26 1.4023536759743744 - 27 3.3785132074408461E-002 + 27 3.3785132229223178E-002 28 1.4023536759743744 29 1.4023536759743744 30 1.4023536759743744 - 31 0.16909085392732870 + 31 0.16909085473013213 32 1.4023536759743744 - 33 7.8948202818936806E-003 + 33 7.8948203782713434E-003 34 1.4023536759743744 35 1.4023536759743744 36 1.4023536759743744 - 37 1.1219269646014352 + 37 1.1219269650279999 38 1.4023536759743744 39 1.4023536759743744 40 1.4023536759743744 41 1.4023536759743744 - 42 7.0227423721802393E-002 - 43 1.3288682638152813 + 42 7.0227423024003741E-002 + 43 1.3288682630967019 44 1.4023536759743744 45 1.4023536759743744 46 1.4023536759743744 @@ -1488,37 +1488,37 @@ 48 1.4023536759743744 49 1.4023536759743744 50 1.4023536759743744 - 51 0.69931944640369692 + 51 0.69931944827219117 52 1.4023536759743744 53 1.4023536759743744 54 1.4023536759743744 - 55 0.52945772967259463 + 55 0.52945773099007465 56 1.4023536759743744 - 57 1.2277147755131551E-002 - 58 1.4019601172784206 - 59 5.4108476892963161E-004 + 57 1.2277148052662813E-002 + 58 1.4019601173064511 + 59 5.4108479309267633E-004 60 1.4023536759743744 61 1.4023536759743744 62 1.4023536759743744 63 1.4023536759743744 - 64 0.45219859959947772 + 64 0.45219860124756012 65 1.4023536759743744 66 1.4023536759743744 67 1.4023536759743744 - 68 0.12063868503547870 + 68 0.12063868395469179 69 1.4023536759743744 70 1.4023536759743744 - 71 1.2729383265230174 + 71 1.2729383262748142 72 1.4023536759743744 73 1.4023536759743744 74 1.4023536759743744 75 1.4023536759743744 76 1.4023536759743744 77 1.4023536759743744 - 78 0.33692566731332801 - 79 0.16455456537186816 + 78 0.33692566611878288 + 79 0.16455456599247939 80 1.4023536759743744 - 81 0.53084262397065274 + 81 0.53084262440502994 82 1.4023536759743744 83 1.4023536759743744 84 1.4023536759743744 @@ -1527,39 +1527,39 @@ 87 1.4023536759743744 88 1.4023536759743744 89 1.4023536759743744 - 90 1.4384658017020054E-002 - 91 0.50998312172803040 - 92 8.8525073957051392E-002 - 93 5.3404162204037341E-002 - 94 3.3467244450629603E-002 - 95 0.17406725168912432 - 96 1.5461853284517421E-004 + 90 1.4384657923648261E-002 + 91 0.50998312188265094 + 92 8.8525074103210061E-002 + 93 5.3404162341315890E-002 + 94 3.3467244485089996E-002 + 95 0.17406725162371961 + 96 1.5461853287672148E-004 97 0.59249438463404180 - 98 0.58802852466860500 + 98 0.58802852468669908 99 0.59249438463404180 100 0.59249438463404180 101 0.59249438463404180 102 0.59249438463404180 103 0.59249438463404180 104 0.59249438463404180 - 105 0.58146622766449163 + 105 0.58146622768317047 106 0.59249438463404180 107 0.59249438463404180 108 0.59249438463404180 109 0.59249438463404180 - 110 0.54167285324069214 - 111 8.9037428698979459E-002 - 112 0.56554958639772723 - 113 1.7712413239189626E-003 - 114 0.12643998268080273 - 115 0.57132565337997898 - 116 0.53177543115154435 - 117 0.28093754348303634 - 118 4.0404360472072097E-002 - 119 0.12813011083439588 - 120 0.59169261204943768 + 110 0.54167285314571589 + 111 8.9037428507197661E-002 + 112 0.56554958631701735 + 113 1.7712413100976511E-003 + 114 0.12643998279978724 + 115 0.57132565345282738 + 116 0.53177543126991356 + 117 0.28093754374125385 + 118 4.0404360568984603E-002 + 119 0.12813011084297748 + 120 0.59169261205303147 121 0.59249438463404180 - 122 0.57976699770052076 + 122 0.57976699770408346 123 0.59249438463404180 124 0.59249438463404180 125 0.59249438463404180 @@ -1572,41 +1572,41 @@ 132 0.59249438463404180 133 0.59249438463404180 134 0.59249438463404180 - 135 0.45883400524422330 + 135 0.45883400514628225 136 0.59249438463404180 137 0.59249438463404180 - 138 0.20736886599365317 + 138 0.20736886573227586 139 0.59249438463404180 - 140 0.48399086432285854 + 140 0.48399086418740750 141 0.59249438463404180 - 142 0.40724509293002598 - 143 0.43123847089766465 - 144 0.58891902878097502 + 142 0.40724509270081960 + 143 0.43123847088301592 + 144 0.58891902876744240 145 0.59249438463404180 - 146 0.59149549241640298 + 146 0.59149549242012001 147 0.59249438463404180 148 0.59249438463404180 - 149 0.48378877731889852 + 149 0.48378877757674271 150 0.59249438463404180 - 151 7.6570086412785232E-003 - 152 0.55258016940420407 - 153 0.35891727596422374 + 151 7.6570087125775212E-003 + 152 0.55258016955772626 + 153 0.35891727615378677 154 0.59249438463404180 - 155 3.1483982749882897E-003 - 156 0.54091268165630735 - 157 9.6334403274102147E-004 - 158 0.41851881345902980 - 159 6.3005257602249940E-005 + 155 3.1483983128373764E-003 + 156 0.54091268179743424 + 157 9.6334405075739697E-004 + 158 0.41851881315274647 + 159 6.3005253986309873E-005 160 0.59249438463404180 - 161 0.50573617124073311 + 161 0.50573617098345802 162 0.59249438463404180 - 163 0.58778200894089727 + 163 0.58778200890227650 164 0.59249438463404180 165 0.59249438463404180 - 166 0.29013142556604232 + 166 0.29013142515661589 167 0.59249438463404180 - 168 0.49063878134636552 - 169 0.58887810043736288 + 168 0.49063878103511321 + 169 0.58887810041247035 170 0.59249438463404180 171 0.59249438463404180 172 0.59249438463404180 @@ -1614,7 +1614,7 @@ 174 0.59249438463404180 175 0.59249438463404180 176 0.59249438463404180 - 177 0.59222338213213910 + 177 0.59222338213743375 178 0.59249438463404180 179 0.59249438463404180 180 0.59249438463404180 @@ -1622,103 +1622,103 @@ 182 0.59249438463404180 183 0.59249438463404180 184 0.59249438463404180 - 185 9.7101898835815936E-002 - 186 0.38147366990618337 - 187 1.0206831659588308E-003 - 188 0.14588708213398033 - 189 0.40340516698467072 - 190 5.3263181744575084E-003 - 191 5.3300339471425526E-002 + 185 9.7101898672259240E-002 + 186 0.38147366986047637 + 187 1.0206831587932705E-003 + 188 0.14588708239881717 + 189 0.40340516712800856 + 190 5.3263182113106617E-003 + 191 5.3300339507848828E-002 192 0.59249438463404180 193 0.59249438463404180 194 0.59249438463404180 195 0.59249438463404180 - 196 1.9858127597473515E-002 + 196 1.9858127635342303E-002 197 0.59249438463404180 - 198 7.7458533231817839E-002 - 199 0.39584748305908585 - 200 1.2032011370285841E-002 - 201 7.0370647247890397E-002 + 198 7.7458533334300958E-002 + 199 0.39584748318287521 + 200 1.2032011406082215E-002 + 201 7.0370647353586710E-002 202 0.59249438463404180 - 203 0.37521824757292105 + 203 0.37521824772428997 204 0.59249438463404180 - 205 0.47451827687146847 + 205 0.47451827699474175 206 0.59249438463404180 207 0.59249438463404180 208 0.59249438463404180 209 0.59249438463404180 210 0.59249438463404180 211 0.59249438463404180 - 212 1.4695552854231537E-004 + 212 1.4695553040296568E-004 213 0.59249438463404180 - 214 0.15063346625402935 - 215 0.34992526894506065 + 214 0.15063346635276034 + 215 0.34992526891678521 216 0.59249438463404180 - 217 1.5962152857859999E-002 + 217 1.5962152871601017E-002 218 0.59249438463404180 - 219 0.59213043686866607 + 219 0.59213043686972133 220 0.59249438463404180 221 0.59249438463404180 222 0.59249438463404180 223 0.59249438463404180 - 224 0.24064824108187619 - 225 0.26434582565325115 - 226 0.58748382882778105 - 227 0.58894830393885766 - 228 0.36963770837043852 + 224 0.24064824101934054 + 225 0.26434582556274672 + 226 0.58748382881956707 + 227 0.58894830393076336 + 228 0.36963770828011622 229 0.59249438463404180 230 0.59249438463404180 231 0.59249438463404180 232 0.59249438463404180 - 233 0.38202886716631379 - 234 1.5191094534392183E-003 + 233 0.38202886710290540 + 234 1.5191094591322344E-003 235 0.59249438463404180 - 236 0.18725005758487462 + 236 0.18725005764748159 237 0.59249438463404180 - 238 3.1583048892409316E-002 + 238 3.1583048891378217E-002 239 0.59249438463404180 - 240 0.59249240279376958 + 240 0.59249240279377025 241 0.59249438463404180 - 242 0.54741747226741599 + 242 0.54741747240674610 243 0.59249438463404180 244 0.59249438463404180 - 245 2.5048839843944582E-003 - 246 3.0810211887739294E-003 - 247 0.17862677460191281 - 248 0.58724483982509956 - 249 2.0666684230654542E-002 + 245 2.5048839895704593E-003 + 246 3.0810212202403344E-003 + 247 0.17862677473855587 + 248 0.58724483985272213 + 249 2.0666684304467487E-002 250 0.59249438463404180 251 0.59249438463404180 - 252 0.58864191245730912 + 252 0.58864191249143683 253 0.59249438463404180 254 0.59249438463404180 - 255 0.15979233392060987 - 256 0.17486721662050497 - 257 0.57958269876197066 + 255 0.15979233424812483 + 256 0.17486721693812179 + 257 0.57958269869433021 258 0.59249438463404180 - 259 0.33202534477846934 + 259 0.33202534448621901 260 0.59249438463404180 261 0.59249438463404180 262 0.59249438463404180 263 0.59249438463404180 264 0.59249438463404180 - 265 0.22953212312732052 + 265 0.22953212309392665 266 0.59249438463404180 267 0.59249438463404180 - 268 0.41481239443750861 + 268 0.41481239422977784 269 0.59249438463404180 - 270 3.5306120986425500E-002 - 271 0.12502180073598784 - 272 0.11879184440512276 - 273 1.7328476999599700E-003 - 274 0.59246178661566984 + 270 3.5306120835699603E-002 + 271 0.12502180047425815 + 272 0.11879184421273575 + 273 1.7328476927805753E-003 + 274 0.59246178661436888 275 0.59249438463404180 276 0.59249438463404180 277 0.59249438463404180 - 278 0.13968562375003318 - 279 0.54869770717848343 + 278 0.13968562381793342 + 279 0.54869770715190846 280 0.59249438463404180 - 281 0.57552426026571324 + 281 0.57552426027883918 282 0.59249438463404180 283 0.59249438463404180 284 0.59249438463404180 @@ -1763,7 +1763,7 @@ The SCF is already converged - Total SCF energy = -40.171934306049 + Total SCF energy = -40.171934306052 NWChem Gradients Module ----------------------- @@ -1784,7 +1784,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.2 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.6 ok ok ok ok @@ -1795,7 +1795,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.2 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.6 ok ok ok ok @@ -1826,7 +1826,7 @@ ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000682554 -0.0000092914 0.0001117155 + -0.0000682552 -0.0000092915 0.0001117151 Final and change from initial internal coordinates @@ -1853,7 +1853,7 @@ 10 Bend 4 1 5 109.47288 0.00166 - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 1.1s wall: 1.1s NWChem Input Module @@ -1875,7 +1875,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 31 current total bytes 0 0 - maximum total bytes 80120 26464952 + maximum total bytes 80152 26464920 maximum total K-bytes 81 26465 maximum total M-bytes 1 27 @@ -1934,4 +1934,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 2.8s wall: 2.8s + Total times cpu: 3.1s wall: 3.1s diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw index 76f590e..e96f2e8 100644 --- a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/outputSummary.nw @@ -3,7 +3,7 @@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.2 +@ 1 -40.17193431 -6.0D-07 0.00000 0.00000 0.00046 0.00087 2.6 ok ok ok ok @@ -34,7 +34,7 @@ ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000682554 -0.0000092914 0.0001117155 + -0.0000682552 -0.0000092915 0.0001117151 Final and change from initial internal coordinates diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv index 6563eee..77edfe3 100644 --- a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaProfile.csv @@ -242,18 +242,18 @@ -8.999999999999785949e-03,0.000000000000000000e+00 -7.999999999999785061e-03,0.000000000000000000e+00 -6.999999999999784173e-03,0.000000000000000000e+00 --5.999999999999783284e-03,2.265584763863758289e-01 --4.999999999999782396e-03,2.744304389322383297e+00 --3.999999999999781508e-03,5.295877040285031256e+00 --2.999999999999780620e-03,6.772180689721387203e+00 --1.999999999999779732e-03,7.085471371039269606e+00 --9.999999999997788436e-04,3.576432276370402175e+00 -2.220446049250313081e-16,1.959407521222305437e+00 -1.000000000000222933e-03,1.959671837067333833e+00 -2.000000000000223821e-03,9.253045835064705571e+00 -3.000000000000224709e-03,1.219337913704124254e+01 -4.000000000000225597e-03,4.316969532675974719e+00 -5.000000000000226485e-03,2.903800929346876149e-03 +-5.999999999999783284e-03,2.265584775792915950e-01 +-4.999999999999782396e-03,2.744304387733747852e+00 +-3.999999999999781508e-03,5.295877040318421436e+00 +-2.999999999999780620e-03,6.772180690347711085e+00 +-1.999999999999779732e-03,7.085471371820921682e+00 +-9.999999999997788436e-04,3.576432272798166778e+00 +2.220446049250313081e-16,1.959407527187848386e+00 +1.000000000000222933e-03,1.959671835690203201e+00 +2.000000000000223821e-03,9.253045833357942840e+00 +3.000000000000224709e-03,1.219337913411136043e+01 +4.000000000000225597e-03,4.316969534565271438e+00 +5.000000000000226485e-03,2.903801977536551397e-03 6.000000000000227374e-03,0.000000000000000000e+00 7.000000000000228262e-03,0.000000000000000000e+00 8.000000000000229150e-03,0.000000000000000000e+00 diff --git a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv index 97b2fa8..0edf1ac 100644 --- a/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/sigmaSurface.csv @@ -1,289 +1,289 @@ -1.964826357365182075e+00,2.640344225292887148e-01,2.640472293493162370e-01,3.979189031685862559e-06,3.065462075205427905e-01,1.298071525291730273e-05,1.094696221628147725e+00 -1.688820173348436260e+00,2.817010291343248207e-01,1.033697625053823455e+00,1.484520479972244048e-03,3.926990816987241395e-01,3.780300360139770763e-03,1.402353675974374436e+00 -1.688820173348436260e+00,1.033684818233796099e+00,2.817138359543523984e-01,1.095412080713919090e-03,3.926990816987241395e-01,2.789443957891175191e-03,1.402353675974374436e+00 -1.844066046670568060e+00,5.474449691285802055e-01,5.474577759486077833e-01,1.344083110661894618e-03,3.926990816987241395e-01,3.422679535810743950e-03,1.402353675974374436e+00 -2.640282820496840377e-01,1.964832497844786641e+00,2.640472293493162370e-01,8.368287555246084431e-04,3.926990816987241395e-01,2.130966927410890468e-03,1.402353675974374436e+00 -1.033678677754191311e+00,1.688826313828040826e+00,2.817138359543523984e-01,9.841011400198627045e-04,3.926990816987241395e-01,2.505992974984489266e-03,1.402353675974374436e+00 -2.816948886547201991e-01,1.688826313828040826e+00,1.033697625053823677e+00,1.347157361572583374e-03,3.926990816987241395e-01,3.430508051470598264e-03,1.402353675974374436e+00 -5.474388286489755284e-01,1.844072187150172626e+00,5.474577759486077833e-01,1.138111635191547391e-03,3.926990816987241395e-01,2.898177480498154764e-03,1.402353675974374436e+00 -1.354988764199920537e+00,5.726876639678608605e-01,1.355007711499552903e+00,3.494674233389318826e-05,2.649745311793202385e-01,1.318871748856615550e-04,9.462410918597100595e-01 -1.354988764199920537e+00,1.354994904679525103e+00,5.727004707878884382e-01,1.115955099564728279e-03,3.926990816987241395e-01,2.841756325829355653e-03,1.402353675974374436e+00 -5.726815234882561834e-01,1.354994904679525103e+00,1.355007711499552903e+00,4.971205570339562576e-05,2.931685097851779997e-01,1.695681972795188793e-04,1.046923602669859399e+00 -1.154693414537553808e+00,1.154699555017158374e+00,1.154712361837186174e+00,9.704975478612105693e-04,3.926990816987241395e-01,2.471351712010798948e-03,1.402353675974374436e+00 --1.033692925437586840e+00,2.817010291343248207e-01,1.688839120648068626e+00,2.541269728834379539e-04,3.498428349326785369e-01,7.264032517125596812e-04,1.249311262605715456e+00 --2.640425297330792898e-01,1.964832497844786641e+00,2.640472293493162370e-01,-8.979850042925463147e-05,1.053065019741661335e-01,-8.527346246035602366e-04,3.760562910120866520e-01 --2.817091363381154512e-01,1.688826313828040826e+00,1.033697625053823455e+00,1.568911217810937345e-03,3.926990816987241395e-01,3.995199609390974807e-03,1.402353675974374436e+00 --5.474530763323708360e-01,1.844072187150172626e+00,5.474577759486077833e-01,6.716582199034274977e-04,3.814503160760003286e-01,1.760801319586810998e-03,1.362183610506018772e+00 --1.964840605048577160e+00,2.640344225292887148e-01,2.640472293493162370e-01,9.183518246516147662e-04,3.926990816987241395e-01,2.338563718252255948e-03,1.402353675974374436e+00 --1.688834421031831345e+00,1.033684818233795877e+00,2.817138359543523984e-01,7.351061016682839452e-04,3.926990816987241395e-01,1.871932316440332250e-03,1.402353675974374436e+00 --1.688834421031831345e+00,2.817010291343248207e-01,1.033697625053823677e+00,9.797880557411221044e-04,3.926990816987241395e-01,2.495009796057553065e-03,1.402353675974374436e+00 --1.844080294353963145e+00,5.474449691285802055e-01,5.474577759486077833e-01,9.442857913651715295e-04,3.926990816987241395e-01,2.404604022195347846e-03,1.402353675974374436e+00 --5.726957711716516020e-01,1.354994904679525103e+00,1.355007711499552903e+00,1.110792045745071996e-03,3.926990816987241395e-01,2.828608717239791247e-03,1.402353675974374436e+00 --1.355003011883315622e+00,1.354994904679525103e+00,5.727004707878884382e-01,8.646565416145366367e-04,3.926990816987241395e-01,2.201829802795145664e-03,1.402353675974374436e+00 --1.355003011883315622e+00,5.726876639678608605e-01,1.355007711499552903e+00,1.142537527340895670e-03,3.926990816987241395e-01,2.909447922308721051e-03,1.402353675974374436e+00 --1.154707662220948894e+00,1.154699555017158374e+00,1.154712361837186174e+00,1.547101181380156499e-03,3.926990816987241395e-01,3.939660807679406206e-03,1.402353675974374436e+00 --1.033692925437586618e+00,-2.817029958585108296e-01,1.688839120648068626e+00,8.125110922716383827e-04,3.926990816987241395e-01,2.069042506432421276e-03,1.402353675974374436e+00 --2.817091363381154512e-01,-1.033686784957982052e+00,1.688839120648068626e+00,9.031080283761975646e-04,3.926990816987241395e-01,2.299745709792760332e-03,1.402353675974374436e+00 --5.474530763323708360e-01,-5.474469358527661589e-01,1.844084993970200204e+00,-1.632041736043334283e-05,9.460801913234869256e-03,-1.725056449771181222e-03,3.378513207440846100e-02 --1.964840605048577160e+00,-2.640363892534746681e-01,2.640472293493162370e-01,7.621013291212611149e-04,3.926990816987241395e-01,1.940675098664833894e-03,1.402353675974374436e+00 --1.688834421031831345e+00,-2.817029958585108296e-01,1.033697625053823455e+00,1.115537814720716234e-03,3.926990816987241395e-01,2.840693718699726072e-03,1.402353675974374436e+00 --1.844080294353963145e+00,-5.474469358527661589e-01,5.474577759486077833e-01,5.483245636600551443e-04,3.926990816987241395e-01,1.396297035603270668e-03,1.402353675974374436e+00 --2.640425297330792898e-01,-1.964834464568972594e+00,2.640472293493162370e-01,-5.938706107185431243e-05,4.735026847972440694e-02,-1.254207483475708491e-03,1.690908539273286992e-01 --2.817091363381154512e-01,-1.688828280552226779e+00,1.033697625053823677e+00,1.157059955553667221e-03,3.926990816987241395e-01,2.946428982080877626e-03,1.402353675974374436e+00 --5.474530763323708360e-01,-1.844074153874358579e+00,5.474577759486077833e-01,-4.379882259664015707e-06,2.210775161780774000e-03,-1.981152283317689968e-03,7.894820281893680583e-03 --1.355003011883315622e+00,-5.726896306920469248e-01,1.355007711499552903e+00,1.478840739118035368e-03,3.926990816987241395e-01,3.765837018820917658e-03,1.402353675974374436e+00 --5.726957711716516020e-01,-1.354996871403711056e+00,1.355007711499552903e+00,1.573700127724332338e-03,3.926990816987241395e-01,4.007394468346792832e-03,1.402353675974374436e+00 --1.154707662220948894e+00,-1.154701521741344328e+00,1.154712361837186174e+00,1.214184746861253494e-03,3.926990816987241395e-01,3.091896068636002491e-03,1.402353675974374436e+00 -2.816948886547201991e-01,-1.033686784957981830e+00,1.688839120648068626e+00,1.639386976352902770e-04,3.141715932864794225e-01,5.218126053993739398e-04,1.121926964601435150e+00 -2.640282820496840377e-01,-1.964834464568972594e+00,2.640472293493162370e-01,8.482122321936376788e-04,3.926990816987241395e-01,2.159954712714046588e-03,1.402353675974374436e+00 -2.816948886547201991e-01,-1.688828280552226779e+00,1.033697625053823455e+00,1.129870498408513295e-03,3.926990816987241395e-01,2.877191598006693940e-03,1.402353675974374436e+00 -1.033678677754191533e+00,-1.688828280552226779e+00,2.817138359543523984e-01,1.032057315110901851e-03,3.926990816987241395e-01,2.628112372064797964e-03,1.402353675974374436e+00 -5.474388286489755284e-01,-1.844074153874358579e+00,5.474577759486077833e-01,9.195001295898122583e-04,3.926990816987241395e-01,2.341487852765711513e-03,1.402353675974374436e+00 -1.964826357365182075e+00,-2.640363892534746681e-01,2.640472293493162370e-01,-2.679805722151099026e-05,1.966568439766612497e-02,-1.362681139370431347e-03,7.022742372180239279e-02 -1.688820173348436260e+00,-1.033686784957981830e+00,2.817138359543523984e-01,2.979235955934789008e-04,3.721210674876675450e-01,8.006093221350666462e-04,1.328868263815281336e+00 -1.688820173348436260e+00,-2.817029958585108296e-01,1.033697625053823677e+00,1.527143548731115571e-03,3.926990816987241395e-01,3.888839113463292852e-03,1.402353675974374436e+00 -1.844066046670568060e+00,-5.474469358527661589e-01,5.474577759486077833e-01,1.032130714308816767e-03,3.926990816987241395e-01,2.628299281587472263e-03,1.402353675974374436e+00 -5.726815234882561834e-01,-1.354996871403711056e+00,1.355007711499552903e+00,1.127063293990940513e-03,3.926990816987241395e-01,2.870043110657475877e-03,1.402353675974374436e+00 -1.354988764199920537e+00,-1.354996871403711056e+00,5.727004707878884382e-01,1.184516750245730599e-03,3.926990816987241395e-01,3.016347135628096813e-03,1.402353675974374436e+00 -1.354988764199920537e+00,-5.726896306920469248e-01,1.355007711499552903e+00,9.027205947630087849e-04,3.926990816987241395e-01,2.298759118198217318e-03,1.402353675974374436e+00 -1.154693414537553808e+00,-1.154701521741344328e+00,1.154712361837186174e+00,1.291814431612207850e-03,3.926990816987241395e-01,3.289578437576481159e-03,1.402353675974374436e+00 -2.640282820496840377e-01,2.640344225292887148e-01,-1.964821657748945016e+00,9.282099298200890232e-04,3.926990816987241395e-01,2.363667176925575170e-03,1.402353675974374436e+00 -1.033678677754191311e+00,2.817010291343248207e-01,-1.688815473732199202e+00,-3.781110044799648599e-05,1.958294181572852732e-01,-1.930818199011731626e-04,6.993194464036969205e-01 -2.816948886547201991e-01,1.033684818233796099e+00,-1.688815473732199202e+00,1.164338540386726474e-03,3.926990816987241395e-01,2.964963746159198811e-03,1.402353675974374436e+00 -5.474388286489755284e-01,5.474449691285802055e-01,-1.844061347054330779e+00,1.361740537563996744e-03,3.926990816987241395e-01,3.467643804190798009e-03,1.402353675974374436e+00 -1.688820173348436260e+00,1.033684818233796099e+00,-2.816901890384832519e-01,6.343166157290540093e-04,3.926990816987241395e-01,1.615273998057619809e-03,1.402353675974374436e+00 -2.640282820496840377e-01,1.964832497844786641e+00,-2.640235824334470904e-01,-1.270761535976835097e-04,1.482632860760002558e-01,-8.570979165573320083e-04,5.294577296725946347e-01 -1.033678677754191311e+00,1.688826313828040826e+00,-2.816901890384832519e-01,1.181385662754305720e-03,3.926990816987241395e-01,3.008373886803881580e-03,1.402353675974374436e+00 -2.816948886547201991e-01,1.688826313828040826e+00,-1.033673978137954697e+00,-6.697901277053971393e-06,3.437952017325344046e-03,-1.948224187917782816e-03,1.227714775513155145e-02 -5.474388286489755284e-01,1.844072187150172626e+00,-5.474341290327386922e-01,6.408891115848242351e-04,3.925888740234825258e-01,1.632468859895631463e-03,1.401960117278420626e+00 -1.354988764199920537e+00,5.726876639678608605e-01,-1.354984064583683478e+00,-3.452826416376093750e-07,1.515191891462018179e-04,-2.278804708388744091e-03,5.410847689296316085e-04 -1.354988764199920537e+00,1.354994904679525103e+00,-5.726768238720193471e-01,1.237619983287955965e-03,3.926990816987241395e-01,3.151573408153393423e-03,1.402353675974374436e+00 -5.726815234882561834e-01,1.354994904679525103e+00,-1.354984064583683478e+00,1.283691865489881151e-03,3.926990816987241395e-01,3.268894492793136212e-03,1.402353675974374436e+00 -1.154693414537553808e+00,1.154699555017158374e+00,-1.154688714921316750e+00,1.543922396377955504e-03,3.926990816987241395e-01,3.931566098141378758e-03,1.402353675974374436e+00 --2.640425297330792898e-01,2.640344225292887148e-01,-1.964821657748945016e+00,8.716729492120011942e-04,3.926990816987241395e-01,2.219696938025289990e-03,1.402353675974374436e+00 --2.817091363381154512e-01,1.033684818233795877e+00,-1.688815473732199202e+00,-1.013907385749604034e-04,1.266285230683909524e-01,-8.006943152941945223e-04,4.521985995994777241e-01 --1.033692925437586840e+00,2.817010291343248207e-01,-1.688815473732199202e+00,1.122612413376117236e-03,3.926990816987241395e-01,2.858709036242099676e-03,1.402353675974374436e+00 --5.474530763323708360e-01,5.474449691285802055e-01,-1.844061347054330779e+00,7.224417048200821711e-04,3.926990816987241395e-01,1.839682694685632405e-03,1.402353675974374436e+00 --1.964840605048577160e+00,2.640344225292887148e-01,-2.640235824334470904e-01,1.196164253018455574e-03,3.926990816987241395e-01,3.046007257883388570e-03,1.402353675974374436e+00 --1.688834421031831345e+00,1.033684818233795877e+00,-2.816901890384832519e-01,-4.420253560048938965e-05,3.378227735443236485e-02,-1.308453398115560920e-03,1.206386850354786988e-01 --1.688834421031831345e+00,2.817010291343248207e-01,-1.033673978137954697e+00,1.434218819570811298e-03,3.926990816987241395e-01,3.652208233761884519e-03,1.402353675974374436e+00 --1.844080294353963145e+00,5.474449691285802055e-01,-5.474341290327386922e-01,8.989029508073632154e-04,3.926990816987241395e-01,2.289037567694122890e-03,1.402353675974374436e+00 --1.355003011883315622e+00,5.726876639678608605e-01,-1.354984064583683478e+00,2.291643073826428478e-04,3.564590876387691010e-01,6.428909104286181482e-04,1.272938326523017416e+00 --2.640425297330792898e-01,-2.640363892534746681e-01,-1.964821657748945016e+00,7.339249470166215369e-04,3.926990816987241395e-01,1.868924530818443343e-03,1.402353675974374436e+00 --1.033692925437586618e+00,-2.817029958585108296e-01,-1.688815473732199202e+00,1.226430470728434455e-03,3.926990816987241395e-01,3.123079548399206214e-03,1.402353675974374436e+00 --2.817091363381154512e-01,-1.033686784957982052e+00,-1.688815473732199202e+00,1.196284329713115466e-03,3.926990816987241395e-01,3.046313030675472724e-03,1.402353675974374436e+00 --5.474530763323708360e-01,-5.474469358527661589e-01,-1.844061347054330779e+00,8.980399592347529337e-04,3.926990816987241395e-01,2.286839977700082065e-03,1.402353675974374436e+00 --1.964840605048577160e+00,-2.640363892534746681e-01,-2.640235824334470904e-01,8.661046976664929639e-04,3.926990816987241395e-01,2.205517501899742407e-03,1.402353675974374436e+00 --1.688834421031831345e+00,-2.817029958585108296e-01,-1.033673978137954474e+00,1.217867631911794457e-03,3.926990816987241395e-01,3.101274458406127945e-03,1.402353675974374436e+00 --1.844080294353963145e+00,-5.474469358527661589e-01,-5.474341290327386922e-01,-8.942875592754259229e-05,9.434880973427953177e-02,-9.478525079373699034e-04,3.369256673133280144e-01 --2.817091363381154512e-01,-1.688828280552226779e+00,-1.033673978137954697e+00,-5.062388774579999366e-05,4.607997812389669906e-02,-1.098609196594797473e-03,1.645545653718681611e-01 --1.355003011883315622e+00,-5.726896306920469248e-01,-1.354984064583683478e+00,7.503469527829477416e-04,3.926990816987241395e-01,1.910742825109554028e-03,1.402353675974374436e+00 --5.726957711716516020e-01,-1.354996871403711056e+00,-1.354984064583683478e+00,-9.637285398631641414e-05,1.486510960332275699e-01,-6.483157982553620956e-04,5.308426239706527383e-01 -2.640282820496840377e-01,-2.640363892534746681e-01,-1.964821657748945016e+00,8.444185627128556870e-04,3.926990816987241395e-01,2.150294212708873595e-03,1.402353675974374436e+00 -2.816948886547201991e-01,-1.033686784957981830e+00,-1.688815473732199202e+00,1.236675555830697021e-03,3.926990816987241395e-01,3.149168443381962154e-03,1.402353675974374436e+00 -5.474388286489755284e-01,-5.474469358527661589e-01,-1.844061347054330779e+00,7.250252677675600964e-04,3.926990816987241395e-01,1.846261683707715309e-03,1.402353675974374436e+00 -2.640282820496840377e-01,-1.964834464568972594e+00,-2.640235824334470904e-01,7.666467602188343404e-04,3.926990816987241395e-01,1.952249943907432119e-03,1.402353675974374436e+00 -2.816948886547201991e-01,-1.688828280552226779e+00,-1.033673978137954474e+00,1.449054981763000941e-03,3.926990816987241395e-01,3.689988210552285625e-03,1.402353675974374436e+00 -1.033678677754191533e+00,-1.688828280552226779e+00,-2.816901890384832519e-01,1.153126939061087548e-03,3.926990816987241395e-01,2.936413637823981695e-03,1.402353675974374436e+00 -5.474388286489755284e-01,-1.844074153874358579e+00,-5.474341290327386922e-01,1.326107056357147011e-03,3.926990816987241395e-01,3.376903889412521172e-03,1.402353675974374436e+00 -5.726815234882561834e-01,-1.354996871403711056e+00,-1.354984064583683478e+00,1.322071021883150857e-03,3.926990816987241395e-01,3.366626212020108668e-03,1.402353675974374436e+00 -1.354988764199920537e+00,-1.354996871403711056e+00,-5.726768238720193471e-01,-8.007653794305082950e-06,4.028115082957993420e-03,-1.987940669367561052e-03,1.438465801702005359e-02 --1.939549348444351784e+00,-6.781199765095113907e-01,-5.261120589895332223e-04,-2.617072956282446151e-04,1.428098396399866132e-01,-1.832557870578035725e-03,5.099831217280303974e-01 --1.760145335413967116e+00,-6.666366826374426902e-01,4.997466267990450239e-01,-5.800637649251050743e-05,2.478954906014805074e-02,-2.339952870936333213e-03,8.852507395705139226e-02 --1.861055149372002671e+00,-4.939031279770059735e-01,1.836907364735159420e-01,-2.995495136207189350e-05,1.495469068588828505e-02,-2.003047203800632607e-03,5.340416220403734066e-02 --1.334303378897498504e+00,-1.032849285450187171e+00,9.255885833155135245e-01,-9.080271244836874897e-06,9.371784299433121718e-03,-9.688946047751141946e-04,3.346724445062960324e-02 --8.455139339115327335e-01,-1.521638730436152942e+00,9.255885833155135245e-01,-3.676396369224926473e-05,4.874380198322302016e-02,-7.542284802671514769e-04,1.740672516891243193e-01 --1.018247488571969672e+00,-1.205582840110623888e+00,1.026498397273549079e+00,-8.290274761245050111e-08,4.329760523479631051e-05,-1.914719004963012262e-03,1.546185328451742092e-04 --1.939549348444351784e+00,-1.021365991578118582e+00,-5.261120589895332223e-04,-3.792614410980998181e-04,1.659153498462327403e-01,-2.285873136208266786e-03,5.924943846340418041e-01 --1.760145335413967116e+00,-1.032849285450187171e+00,4.997466267990448019e-01,-3.396043693698492919e-04,1.646647815071127230e-01,-2.062398323804170552e-03,5.880285246686050016e-01 --1.760145335413967116e+00,-1.521638730436152942e+00,1.095718181307924269e-02,-7.218324911185562470e-04,1.659153498462327403e-01,-4.350607052256088604e-03,5.924943846340418041e-01 --1.861055149372002671e+00,-1.205582840110623888e+00,1.836907364735159420e-01,-4.849656633587664796e-04,1.659153498462327403e-01,-2.922970441301685728e-03,5.924943846340418041e-01 --8.340306400394640329e-01,-2.126884699983006222e+00,-5.261120589895332223e-04,-5.099381468317989259e-04,1.659153498462327403e-01,-3.073483841636112050e-03,5.924943846340418041e-01 --1.334303378897498504e+00,-1.947480686952621554e+00,1.095718181307924269e-02,-7.924096189248488672e-04,1.659153498462327403e-01,-4.775987391517658338e-03,5.924943846340418041e-01 --8.455139339115327335e-01,-1.947480686952621554e+00,4.997466267990450239e-01,-4.267791340110302064e-04,1.659153498462327403e-01,-2.572270343922736409e-03,5.924943846340418041e-01 --1.018247488571969672e+00,-2.048390500910657330e+00,1.836907364735159420e-01,-5.981089763478201647e-04,1.659153498462327403e-01,-3.604904410002669757e-03,5.924943846340418041e-01 --1.543154927426592993e+00,-1.221990591154323624e+00,7.085981753281394013e-01,-3.091687542257383608e-04,1.628271509211201562e-01,-1.898754307722990212e-03,5.814662276644916306e-01 --1.543154927426592993e+00,-1.730490278965247430e+00,2.000984875172156785e-01,-7.502037463784589971e-04,1.659153498462327403e-01,-4.521605427549252668e-03,5.924943846340418041e-01 --1.034655239615669187e+00,-1.730490278965247430e+00,7.085981753281394013e-01,-3.822227191726175499e-04,1.659153498462327403e-01,-2.303721262239174714e-03,5.924943846340418041e-01 --1.412962954921467951e+00,-1.600298306460122166e+00,5.784062028230142483e-01,-5.699903354590749429e-04,1.659153498462327403e-01,-3.435428584439784248e-03,5.924943846340418041e-01 --4.907846249708570641e-01,-2.126884699983006222e+00,-5.261120589895332223e-04,-3.581521822765628576e-04,1.659153498462327403e-01,-2.158644047151102394e-03,5.924943846340418041e-01 --4.793013310987883635e-01,-1.947480686952621554e+00,4.997466267990448019e-01,-2.270158333218991501e-04,1.516838695494919786e-01,-1.496637935174956668e-03,5.416728532406921426e-01 -9.488113887177455907e-03,-1.947480686952621554e+00,1.095718181307924269e-02,-3.992688759663073970e-05,2.493302302117956018e-02,-1.601365689299469276e-03,8.903742869897945944e-02 --3.065677764383515913e-01,-2.048390500910657330e+00,1.836907364735159420e-01,-2.165329827340711419e-04,1.583700367734758585e-01,-1.367259786924141960e-03,5.655495863977272331e-01 --2.901600253946518548e-01,-1.730490278965247430e+00,7.085981753281394013e-01,-6.052993005465656404e-07,4.959981588713853300e-04,-1.220366022978570291e-03,1.771241323918962621e-03 --1.334303378897498504e+00,-6.666366826374426902e-01,-1.269886822502099610e+00,-9.908314890471844362e-05,3.540680638516836842e-02,-2.798420954063329455e-03,1.264399826808027261e-01 --1.939549348444351784e+00,-6.781199765095113907e-01,-3.437721271275964718e-01,-2.564289949044503336e-04,1.599875004979421922e-01,-1.602806432417191269e-03,5.713256533799789816e-01 --1.760145335413967116e+00,-6.666366826374426902e-01,-8.440448659856309988e-01,-2.508316382624908988e-04,1.489123086856518063e-01,-1.684425152470014507e-03,5.317754311515443533e-01 --1.861055149372002671e+00,-4.939031279770059735e-01,-5.279889756601019446e-01,-4.106438556770282481e-05,7.867053599287582299e-02,-5.219792270313437007e-04,2.809375434830363449e-01 --1.543154927426592993e+00,-4.774953769333062370e-01,-1.052896414514725487e+00,-2.143172454591875094e-05,1.131437491543101775e-02,-1.894203144770222188e-03,4.040436047207209697e-02 --8.340306400394640329e-01,-1.021365991578118582e+00,-1.449290835532484278e+00,-2.207552582515590297e-05,3.588009053968668760e-02,-6.152583645444912024e-04,1.281301108343958772e-01 --1.334303378897498504e+00,-1.032849285450187171e+00,-1.269886822502099610e+00,-3.689969961909546673e-04,1.656908306232297012e-01,-2.227021222616899776e-03,5.916926120494376828e-01 --8.455139339115327335e-01,-1.521638730436152942e+00,-1.269886822502099610e+00,-3.646831398508899066e-04,1.659153498462327403e-01,-2.198007237961234137e-03,5.924943846340418041e-01 --1.018247488571969672e+00,-1.205582840110623888e+00,-1.370796636460135165e+00,-2.845934809593582003e-04,1.623513179997405631e-01,-1.752948386657464559e-03,5.797669977005207587e-01 --1.939549348444351784e+00,-1.021365991578118582e+00,-3.437721271275964718e-01,-3.968871022461572433e-04,1.659153498462327403e-01,-2.392105990277480949e-03,5.924943846340418041e-01 --1.760145335413967116e+00,-1.032849285450187171e+00,-8.440448659856307767e-01,-4.835997309968244080e-04,1.659153498462327403e-01,-2.914737734905273499e-03,5.924943846340418041e-01 --1.760145335413967116e+00,-1.521638730436152942e+00,-3.552554209996652279e-01,-7.824504471354091746e-04,1.659153498462327403e-01,-4.715961771231954452e-03,5.924943846340418041e-01 --1.861055149372002671e+00,-1.205582840110623888e+00,-5.279889756601019446e-01,-5.860089161116424422e-04,1.659153498462327403e-01,-3.531975291344318594e-03,5.924943846340418041e-01 --8.340306400394640329e-01,-2.126884699983006222e+00,-3.437721271275964718e-01,-5.520663407039373216e-04,1.659153498462327403e-01,-3.327397623038387542e-03,5.924943846340418041e-01 --1.334303378897498504e+00,-1.947480686952621554e+00,-3.552554209996652279e-01,-8.529703624859319910e-04,1.659153498462327403e-01,-5.140997281303080237e-03,5.924943846340418041e-01 --8.455139339115327335e-01,-1.947480686952621554e+00,-8.440448659856309988e-01,-6.279252751723344520e-04,1.659153498462327403e-01,-3.784612308350516693e-03,5.924943846340418041e-01 --1.018247488571969672e+00,-2.048390500910657330e+00,-5.279889756601019446e-01,-7.119718894058028489e-04,1.659153498462327403e-01,-4.291175530568119324e-03,5.924943846340418041e-01 --1.543154927426592993e+00,-1.221990591154323624e+00,-1.052896414514725487e+00,-5.736171575101134661e-04,1.659153498462327403e-01,-3.457288057082911082e-03,5.924943846340418041e-01 --1.543154927426592993e+00,-1.730490278965247430e+00,-5.443967267038016811e-01,-8.847376343488630663e-04,1.659153498462327403e-01,-5.332464025593903166e-03,5.924943846340418041e-01 --1.034655239615669187e+00,-1.730490278965247430e+00,-1.052896414514725487e+00,-6.517186957786065202e-04,1.659153498462327403e-01,-3.928019296482255888e-03,5.924943846340418041e-01 --1.412962954921467951e+00,-1.600298306460122166e+00,-9.227044420096003341e-01,-8.488635272623606650e-04,1.659153498462327403e-01,-5.116244687722212338e-03,5.924943846340418041e-01 --4.793013310987883635e-01,-1.521638730436152720e+00,-1.269886822502099610e+00,-8.047625402495023784e-05,1.284866261618061167e-01,-6.263395376543288897e-04,4.588340052442232975e-01 --4.907846249708570641e-01,-2.126884699983006222e+00,-3.437721271275964718e-01,-3.940881091586348342e-04,1.659153498462327403e-01,-2.375235983432927387e-03,5.924943846340418041e-01 --4.793013310987883635e-01,-1.947480686952621554e+00,-8.440448659856307767e-01,-3.957867013995882799e-04,1.659153498462327403e-01,-2.385473687433959950e-03,5.924943846340418041e-01 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--8.030563338061704748e-01,2.099851191606573853e+00,-6.637439942479100852e-02,-4.845100724626999651e-04,1.659153498462327403e-01,-2.920224517573177369e-03,5.924943846340418041e-01 --1.724358193678552809e+00,1.072826682274035104e+00,-2.505912479572964813e-01,-1.367818097229644232e-04,1.354746750724469817e-01,-1.009648553501371615e-03,4.837887773188985219e-01 --1.544954180648168141e+00,1.573099421132069242e+00,-2.391079540852277252e-01,-5.066653363389303413e-04,1.659153498462327403e-01,-3.053758056795217134e-03,5.924943846340418041e-01 --1.544954180648168141e+00,1.084309976146103915e+00,2.496814909007380456e-01,-5.623376777758863760e-06,2.144181110303744215e-03,-2.622622105351099606e-03,7.657008641278523209e-03 --1.645863994606203695e+00,1.257043530806540632e+00,-6.637439942479100852e-02,-3.121725164277022973e-04,1.547382295975966160e-01,-2.017423342890249573e-03,5.525801694042040690e-01 --8.194640848498702113e-01,1.781950969661163953e+00,4.585330394298324230e-01,-9.788599345816321638e-05,1.005070882557687617e-01,-9.739212940789267799e-04,3.589172759642237365e-01 --1.327963772660793795e+00,1.781950969661163953e+00,-4.996664838109126511e-02,-5.274336676832985186e-04,1.659153498462327403e-01,-3.178932318029128838e-03,5.924943846340418041e-01 --1.327963772660793795e+00,1.273451281850240369e+00,4.585330394298324230e-01,-2.394221217959397878e-06,8.816414379565836075e-04,-2.715640525595736706e-03,3.148398274988289686e-03 --1.197771800155668753e+00,1.651758997156038689e+00,3.283410669247073255e-01,-2.938484812387909869e-04,1.514709997947106535e-01,-1.939965284688456495e-03,5.409126816563073481e-01 --1.724358193678552809e+00,7.295806672054282460e-01,-2.505912479572964813e-01,-2.325681572783251091e-07,2.697638431007739405e-04,-8.621176011028510063e-04,9.633440327410214667e-04 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--6.188394852736650575e-01,2.178345390678923188e+00,-5.938372630259034501e-01,-6.048729799510251708e-04,1.659153498462327403e-01,-3.645672208819799968e-03,5.924943846340418041e-01 --6.303227791457338691e-01,1.998941377648538298e+00,-1.094110001883937811e+00,-8.027978564735625952e-04,1.659153498462327403e-01,-4.838599064026207798e-03,5.924943846340418041e-01 --1.119112224131699529e+00,1.998941377648538298e+00,-6.053205568979722617e-01,-8.142651692052575501e-04,1.659153498462327403e-01,-4.907714505980931285e-03,5.924943846340418041e-01 --8.030563338061704748e-01,2.099851191606573853e+00,-7.780541115584089784e-01,-7.745592869147824820e-04,1.659153498462327403e-01,-4.668400407994978581e-03,5.924943846340418041e-01 --1.724358193678552809e+00,1.072826682274035104e+00,-5.938372630259034501e-01,-2.832865608912597051e-04,1.658394614056356853e-01,-1.708197545325800416e-03,5.922233821321390979e-01 --1.544954180648168141e+00,1.573099421132069242e+00,-6.053205568979722617e-01,-6.411430263100723363e-04,1.659153498462327403e-01,-3.864277939951136186e-03,5.924943846340418041e-01 --1.544954180648168141e+00,1.084309976146103915e+00,-1.094110001883938033e+00,-4.432177231372569251e-04,1.659153498462327403e-01,-2.671348513251021583e-03,5.924943846340418041e-01 --1.645863994606203695e+00,1.257043530806540632e+00,-7.780541115584089784e-01,-4.724124016780945024e-04,1.659153498462327403e-01,-2.847309800545383580e-03,5.924943846340418041e-01 --8.194640848498702113e-01,1.781950969661163953e+00,-1.302961550413032521e+00,-8.306375970927541014e-04,1.659153498462327403e-01,-5.006393910283608514e-03,5.924943846340418041e-01 --1.327963772660793795e+00,1.781950969661163953e+00,-7.944618626021087149e-01,-8.422047109851388616e-04,1.659153498462327403e-01,-5.076110870788498597e-03,5.924943846340418041e-01 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Wall clock time for this job: 5.89 s So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 4 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +Given charge was None, calculated charge: 0 + +NaN value encountered in sigma matrix, segment number 1... +Job failed for molecule: SP-NoInitXYZ-Mol_Methane_0 +The following errors were detected: + +Exception type : ValueError +Exception message : NaN value encountered in sigma matrix... +Stack trace: + File: /users/cleung2/OpenSPGen-master/Python/RunRepeats.py, line 105, in call_generateSP + warning=sp.generateSP(entry[1],jobFolder,np_NWChem,configFile, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 215, in generateSP + sigmaMatrix,avgSigmaMatrix=getSigmaMatrix(segmentCoordinates, + File: /users/cleung2/OpenSPGen-master/Python/lib/spGenerator.py, line 593, in getSigmaMatrix + raise ValueError('NaN value encountered in sigma matrix...') + +SP-NoInitXYZ-Mol_Methane_0 finished with errors. +Wall clock time for this job: 4.19 s +So far, 1/1 jobs finished. + +Processing user arguments... + No initial geometry provided. Will use a random conformer. + Identifier type was provided: SMILES + Pre-optimizaion using MMFF of a random geometry is set to: True + +Initializing serial task... + Main folder: /users/cleung2/OpenSPGen-master/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane + Number of threads per job: 1 + NWChem configuration file: COSMO_HF_SVP + Do COSMO: True + Averaging radius: None + Sigma bins: [-0.25, 0.25, 0.001] +Initialization complete. + +SP-NoInitXYZ-Mol_Methane_0 finished successfully. +Wall clock time for this job: 4.67 s +So far, 1/1 jobs finished.