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 new file mode 100644 index 0000000..370ace8 --- /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 | 248 | 49.6460 | OK | +| nw720_yk | 5 | 289 | 55.3860 | OK | +| nw723_ks | 5 | 248 | 49.6460 | OK | +| nw723_yk | 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` +- **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 | 49.646000 | +| nw720_yk | 55.386000 | +| nw723_ks | 49.646000 | +| nw723_yk | 55.386000 | +| nw73_ks | 55.284000 | +| nw73_yk | 55.386000 | + +| Comparison | Absolute Diff (Ų) | Relative Diff | +|---|---|---| +| nw720_yk − nw720_ks | +5.740000 | +11.5619% | +| nw723_ks − 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 | 248 | +| nw720_yk | 289 | +| nw723_ks | 248 | +| nw723_yk | 289 | +| nw73_ks | 429 | +| nw73_yk | 289 | + +## Segment Areas (a.u.²) + +| Variant | Mean | Std | Min | Max | +|---|---|---|---|---| +| nw720_ks | 0.714866 | 0.390272 | 0.148120 | 1.402350 | +| nw720_yk | 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 | 0.460197 | 0.200621 | 0.316000 | 0.747920 | +| nw73_yk | 0.684386 | 0.454716 | 0.000063 | 1.402354 | + +> **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 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 + +**Reference:** nw720_ks — 5 atoms: C, H, H, H, H + +### nw720_yk vs nw720_ks + +- **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 | 0.000061 | (-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 + +- **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 | (-0.0001, 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:** 0.000109 Å (atom 3: H) +- **Mean displacement:** 0.000077 Å + +| Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw723_yk) | +|---|---|---|---|---| +| 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:** 0.000127 Å (atom 3: H) +- **Mean displacement:** 0.000092 Å + +| Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw73_ks) | +|---|---|---|---|---| +| 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:** 0.000109 Å (atom 3: H) +- **Mean displacement:** 0.000077 Å + +| Atom | Element | Δ (Å) | ref (nw720_ks) | variant (nw73_yk) | +|---|---|---|---|---| +| 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 +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 new file mode 100644 index 0000000..ecc50d6 --- /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 +1,250 @@ + 248 + cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q + 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 0.28164255537320576 -1.0336572320384740 1.6888513924948072 -1.3961014201126221E-004 + Bq 0.26397594876816960 -1.9648049116494646 0.26405950119605515 -8.8053812521622643E-004 + Bq 0.28164255537320576 -1.6887987276327190 1.0337098969005623 -1.1498593271651314E-003 + Bq 1.0336263444726768 -1.6887987276327190 0.28172610780109131 -1.0474503856581219E-003 + Bq 0.54738649536746098 -1.8440446009548508 0.54747004779534658 -9.3467804080220318E-004 + Bq 1.9647740240836673 -0.26400683633396699 0.26405950119605515 3.4897274984906773E-004 + Bq 1.6887678400669215 -1.0336572320384740 0.28172610780109131 -6.1772646551887245E-004 + Bq 1.6887678400669215 -0.28167344293900320 1.0337098969005623 -1.5847793464553589E-003 + Bq 1.8440137133890533 -0.54741738293325837 0.54747004779534658 -1.1284817615928727E-003 + Bq 0.57262919020674163 -1.3549673184842033 1.3550199833462915 -1.1562658603799236E-003 + Bq 1.3549364309184058 -1.3549673184842033 0.57271274263462724 -1.1913949906343230E-003 + Bq 1.3549364309184058 -0.57266007777253913 1.3550199833462915 -7.7600808098957086E-004 + Bq 1.1546410812560393 -1.1546719688218368 1.1547246336839250 -1.3276458150195264E-003 + Bq 0.26397594876816960 0.26406397544879634 -1.9648093859022058 -9.4736192504467354E-004 + Bq 1.0336263444726768 0.28173058205383245 -1.6888032018854602 -2.3953521170530512E-006 + Bq 0.28164255537320576 1.0337143711533034 -1.6888032018854602 -1.0207054849002695E-003 + Bq 0.54738649536746098 0.54747452204808777 -1.8440490752075920 -1.4195923484234679E-003 + Bq 1.6887678400669215 1.0337143711533034 -0.28167791719174434 -5.3517117111884227E-004 + Bq 0.26397594876816960 1.9648620507642940 -0.26401131058670824 -8.5689838352626807E-005 + Bq 1.0336263444726768 1.6888558667475484 -0.28167791719174434 -1.2195282315426020E-003 + Bq 0.28164255537320576 1.6888558667475484 -1.0336617062912152 5.6342623042270057E-004 + Bq 0.54738649536746098 1.8441017400696802 -0.54742185718599967 -5.5071721350932745E-004 + Bq 1.3549364309184058 0.57271721688736843 -1.3549717927369445 6.5820859815959171E-004 + Bq 1.3549364309184058 1.3550244575990327 -0.57266455202528033 -1.2776070342890716E-003 + Bq 0.57262919020674163 1.3550244575990327 -1.3549717927369445 -1.1362152710783086E-003 + Bq 1.1546410812560393 1.1547291079366662 -1.1546764430745780 -1.6306038246639565E-003 + Bq -0.26409486301459378 0.26406397544879634 -1.9648093859022058 -8.8782963622914546E-004 + Bq -0.28176146961962989 1.0337143711533034 -1.6888032018854602 -1.0072266881317252E-005 + Bq -1.0337452587191009 0.28173058205383245 -1.6888032018854602 -1.1640781429316793E-003 + Bq -0.54750540961388527 0.54747452204808777 -1.8440490752075920 -7.2124815894412941E-004 + Bq -1.9648929383300915 0.26406397544879634 -0.26401131058670824 -1.2924009389857216E-003 + Bq -1.6888867543133457 1.0337143711533034 -0.28167791719174434 -6.7549766005433470E-004 + Bq -1.6888867543133457 0.28173058205383245 -1.0336617062912152 -1.5317447077787816E-003 + Bq -1.8441326276354777 0.54747452204808777 -0.54742185718599967 -7.1478554228558699E-004 + Bq -1.3550553451648299 0.57271721688736843 -1.3549717927369445 -1.2613453487397147E-004 + Bq -0.26409486301459378 -0.26400683633396699 -1.9648093859022058 -7.4577884051015009E-004 + Bq -1.0337452587191009 -0.28167344293900320 -1.6888032018854602 -1.2711147899569925E-003 + Bq -0.28176146961962989 -1.0336572320384740 -1.6888032018854602 -1.2197037733146232E-003 + Bq -0.54750540961388527 -0.54741738293325837 -1.8440490752075920 -9.1437178785173934E-004 + Bq -1.9648929383300915 -0.26400683633396699 -0.26401131058670824 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b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +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/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..034d289 --- /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 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_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..7abf3a4 --- /dev/null +++ b/sp-compare/nw720_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1815 @@ + 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 = d32cepyc217.crc.nd.edu + program = nwchem + 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 + 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 = 1 + 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 0.3s + + + 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 = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -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 0.6 + + + 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 = -40.171507904519 + One-electron energy = -79.623442681289 + Two-electron energy = 26.022084938570 + 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 = -40.171507904519 + + 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 1.0 + 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 1.0s + + + Starting SCF solution at 1.0s + + + + Final RHF results + ------------------ + + 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 + + + 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 = -40.171507972606 + + 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 1.3 + 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 1.3 + 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 -0.00000008 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: 0.6s 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: 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 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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 1.4s + + + Starting SCF solution at 1.4s + + 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 = -40.171941709994 + One-electron energy = -79.646697384774 + Two-electron energy = 26.031044415665 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.015813430498 + + Time for solution = 0.3s + + + 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 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 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 + 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: 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 0.00004553 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 = 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 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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 1.9s + + + Starting SCF solution at 1.9s + + 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 = -40.171942346892 + One-electron energy = -79.635912444115 + Two-electron energy = 26.025981426737 + Nuclear repulsion energy = 13.422128408898 + COSMO energy = 0.015860261588 + + Time for solution = 0.2s + + + 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 0.0000000000000000 + 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: 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 0.00004553 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 = 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 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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 = -40.171942346892 + + 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 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 2.3 + 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 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 -0.00005946 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 + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221284089 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0005627332 0.0002699432 0.0002276676 + + + 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 0.00790 + 9 Bend 3 1 5 109.45865 -0.01257 + 10 Bend 4 1 5 109.47129 0.00006 + + + Task times cpu: 0.6s wall: 1.0s + + + 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: 1.2s 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 new file mode 100644 index 0000000..aca0cae --- /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 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 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 -0.00005946 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 + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221284089 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0005627332 0.0002699432 0.0002276676 + + + 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 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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. + +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 new file mode 100644 index 0000000..5c535c8 --- /dev/null +++ b/sp-compare/nw720_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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-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/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..fab2ad6 --- /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 = d32cepyc217.crc.nd.edu + program = nwchem + 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 + 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 = 1 + 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 0.3s + + + 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 = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -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 0.6 + + + 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 = -40.171507904519 + One-electron energy = -79.623442681289 + Two-electron energy = 26.022084938570 + 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 = -40.171507904519 + + 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 1.0 + 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 1.0s + + + Starting SCF solution at 1.0s + + + + Final RHF results + ------------------ + + 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 + + + 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 = -40.171507972606 + + 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 1.3 + 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 1.3 + 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 -0.00000008 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: 0.6s 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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0.26278215891192702 + 225 0.58725975834221766 + 226 0.58876963082879030 + 227 0.36807807210721899 + 228 0.59249438463404180 + 229 0.59249438463404180 + 230 0.59249438463404180 + 231 0.59249438463404180 + 232 0.38050325625977610 + 233 1.4302223443523512E-003 + 234 0.59249438463404180 + 235 0.18579465742772402 + 236 0.59249438463404180 + 237 3.0997265085782457E-002 + 238 0.59249438463404180 + 239 0.59249077002175099 + 240 0.59249438463404180 + 241 0.54660966142058021 + 242 0.59249438463404180 + 243 0.59249438463404180 + 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 0.58845148908625589 + 252 0.59249438463404180 + 253 0.59249438463404180 + 254 0.15842958909280228 + 255 0.17344877792753469 + 256 0.57915465276108924 + 257 0.59249438463404180 + 258 0.33029434078207487 + 259 0.59249438463404180 + 260 0.59249438463404180 + 261 0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.22792440115074128 + 265 0.59249438463404180 + 266 0.59249438463404180 + 267 0.41322689529242917 + 268 0.59249438463404180 + 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 0.13833408670639596 + 278 0.54785914445016815 + 279 0.59249438463404180 + 280 0.57503844305439444 + 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 1.4s + + + Starting SCF solution at 1.4s + + 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 = -40.171933705827 + One-electron energy = -79.646289473415 + Two-electron energy = 26.030869238299 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.015588700672 + + Time for solution = 0.3s + + + 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 + + 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 1.0946962217072715 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 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7.0370647238016240E-002 + 202 0.59249438463404180 + 203 0.37521824755822258 + 204 0.59249438463404180 + 205 0.47451827685861564 + 206 0.59249438463404180 + 207 0.59249438463404180 + 208 0.59249438463404180 + 209 0.59249438463404180 + 210 0.59249438463404180 + 211 0.59249438463404180 + 212 1.4695552837305632E-004 + 213 0.59249438463404180 + 214 0.15063346624389998 + 215 0.34992526894024073 + 216 0.59249438463404180 + 217 1.5962152855782116E-002 + 218 0.59249438463404180 + 219 0.59213043686845057 + 220 0.59249438463404180 + 221 0.59249438463404180 + 222 0.59249438463404180 + 223 0.59249438463404180 + 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 0.38202886716034601 + 234 1.5191094525696363E-003 + 235 0.59249438463404180 + 236 0.18725005757243024 + 237 0.59249438463404180 + 238 3.1583048888550104E-002 + 239 0.59249438463404180 + 240 0.59249240279376070 + 241 0.59249438463404180 + 242 0.54741747225669868 + 243 0.59249438463404180 + 244 0.59249438463404180 + 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 0.58864191245473696 + 253 0.59249438463404180 + 254 0.59249438463404180 + 255 0.15979233389742692 + 256 0.17486721659793000 + 257 0.57958269876451129 + 258 0.59249438463404180 + 259 0.33202534478948575 + 260 0.59249438463404180 + 261 0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.59249438463404180 + 265 0.22953212312346205 + 266 0.59249438463404180 + 267 0.59249438463404180 + 268 0.41481239444401741 + 269 0.59249438463404180 + 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 0.13968562374239832 + 279 0.54869770717764432 + 280 0.59249438463404180 + 281 0.57552426026359083 + 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 = -40.171934306030 + One-electron energy = -79.635513628049 + Two-electron energy = 26.025810987410 + Nuclear repulsion energy = 13.422133685045 + COSMO energy = 0.015634649564 + + 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 + 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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3.5306120992895776E-002 + 271 0.12502180074692573 + 272 0.11879184441240102 + 273 1.7328477000867701E-003 + 274 0.59246178661571680 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562374239832 + 279 0.54869770717764432 + 280 0.59249438463404180 + 281 0.57552426026359083 + 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 2.3 + 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.) 13.4221336850 + + 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: 1.0s + + + 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: 1.2s 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 new file mode 100644 index 0000000..bb4902a --- /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 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.) 13.4221336850 + + 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 + + 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 new file mode 100644 index 0000000..fce1173 --- /dev/null +++ b/sp-compare/nw720_yk/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_yk/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..9bee715 --- /dev/null +++ b/sp-compare/nw720_yk/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,90 @@ + +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. + +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 new file mode 100644 index 0000000..ecc50d6 --- /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 +1,250 @@ + 248 + cosmo charges (= 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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/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..1080b82 --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +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/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..034d289 --- /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 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/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..c531d00 --- /dev/null +++ b/sp-compare/nw723_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,1814 @@ + 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 = d32cepyc217.crc.nd.edu + program = nwchem + 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 + 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 = 1 + 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 = . + + + + + 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 = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -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 0.6 + + + 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 = -40.171507904519 + One-electron energy = -79.623442681289 + Two-electron energy = 26.022084938570 + 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 = -40.171507904519 + + 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 1.0 + 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 = -40.171507972606 + One-electron energy = -79.619761507336 + Two-electron energy = 26.020355706113 + Nuclear repulsion energy = 13.427897828618 + + 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 = -40.171507972606 + + 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 1.4 + 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 1.4 + 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 -0.00000008 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: 0.6s 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: 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 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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 1.5s + + + Starting SCF solution at 1.5s + + 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 = -40.171941709994 + One-electron energy = -79.646697384774 + Two-electron energy = 26.031044415665 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.015813430498 + + Time for solution = 0.3s + + + 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 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 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 + 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: 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 0.00004553 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 = 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 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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 2.0s + + + Starting SCF solution at 2.0s + + 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 = -40.171942346892 + One-electron energy = -79.635912444115 + Two-electron energy = 26.025981426737 + Nuclear repulsion energy = 13.422128408898 + COSMO energy = 0.015860261588 + + Time for solution = 0.2s + + + 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 0.0000000000000000 + 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: 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 0.00004553 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 = 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 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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 = -40.171942346892 + + 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 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 2.3 + 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 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 -0.00005946 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 + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221284089 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0005627332 0.0002699432 0.0002276676 + + + 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 0.00790 + 9 Bend 3 1 5 109.45865 -0.01257 + 10 Bend 4 1 5 109.47129 0.00006 + + + Task times cpu: 0.6s 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 80104 26464968 + 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: 1.1s 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 new file mode 100644 index 0000000..aca0cae --- /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 -40.17194235 -6.4D-07 0.00001 0.00000 0.00047 0.00090 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 -0.00005946 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 + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221284089 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0005627332 0.0002699432 0.0002276676 + + + 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 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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. + +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/job.log b/sp-compare/nw723_ks/job.log new file mode 100644 index 0000000..1ff7155 --- /dev/null +++ b/sp-compare/nw723_ks/job.log @@ -0,0 +1,36 @@ + +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: 1096.48 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..5c535c8 --- /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 (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q + 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 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-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/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..1395918 --- /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 = d32cepyc217.crc.nd.edu + program = nwchem + 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 + 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 = 1 + 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 = . + + + + + 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 = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -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 = -40.171507904519 + One-electron energy = -79.623442681289 + Two-electron energy = 26.022084938570 + 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 = -40.171507904519 + + 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 1.0 + 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 = -40.171507972606 + One-electron energy = -79.619761507336 + Two-electron energy = 26.020355706113 + Nuclear repulsion energy = 13.427897828618 + + 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 = -40.171507972606 + + 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 1.4 + 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 1.4 + 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 -0.00000008 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: 0.6s 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 + -------- + 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 1.0966244496337987 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94888821800698153 + 10 1.4023536759743744 + 11 1.0494620327714317 + 12 1.4023536759743744 + 13 1.2508139783252157 + 14 0.37901818456783892 + 15 1.4023536759743744 + 16 1.3628737620983398 + 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 3.4595835208897793E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.17134793990124997 + 32 1.4023536759743744 + 33 8.2807898203993424E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1237737631221678 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 1.4023536759743744 + 42 7.1393818079673460E-002 + 43 1.3297124369320716 + 44 1.4023536759743744 + 45 1.4023536759743744 + 46 1.4023536759743744 + 47 1.4023536759743744 + 48 1.4023536759743744 + 49 1.4023536759743744 + 50 1.4023536759743744 + 51 0.70271068577446405 + 52 1.4023536759743744 + 53 1.4023536759743744 + 54 1.4023536759743744 + 55 0.53286039257341655 + 56 1.4023536759743744 + 57 1.2816102019976412E-002 + 58 1.4019990331142456 + 59 6.1446727255207666E-004 + 60 1.4023536759743744 + 61 1.4023536759743744 + 62 1.4023536759743744 + 63 1.4023536759743744 + 64 0.45521294509681137 + 65 1.4023536759743744 + 66 1.4023536759743744 + 67 1.4023536759743744 + 68 0.12212545919365372 + 69 1.4023536759743744 + 70 1.4023536759743744 + 71 1.2741176130931073 + 72 1.4023536759743744 + 73 1.4023536759743744 + 74 1.4023536759743744 + 75 1.4023536759743744 + 76 1.4023536759743744 + 77 1.4023536759743744 + 78 0.33939738255203045 + 79 0.16690947094893063 + 80 1.4023536759743744 + 81 0.53426384733961974 + 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 1.4905370570341345E-002 + 91 0.50887083575555414 + 92 8.7469875562043400E-002 + 93 5.2598080743335496E-002 + 94 3.2841337641503411E-002 + 95 0.17258074077680544 + 96 1.3464008491121827E-004 + 97 0.59249438463404180 + 98 0.58781585958145877 + 99 0.59249438463404180 + 100 0.59249438463404180 + 101 0.59249438463404180 + 102 0.59249438463404180 + 103 0.59249438463404180 + 104 0.59249438463404180 + 105 0.58109550304863677 + 106 0.59249438463404180 + 107 0.59249438463404180 + 108 0.59249438463404180 + 109 0.59249438463404180 + 110 0.54074699889111788 + 111 8.7870302396785505E-002 + 112 0.56488622250029730 + 113 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 0.57934041633308153 + 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 0.45734226122624533 + 136 0.59249438463404180 + 137 0.59249438463404180 + 138 0.20569064223669900 + 139 0.59249438463404180 + 140 0.48261379492543610 + 141 0.59249438463404180 + 142 0.40562652540988547 + 143 0.42971943093861636 + 144 0.58872629190254400 + 145 0.59249438463404180 + 146 0.59141085524914938 + 147 0.59249438463404180 + 148 0.59249438463404180 + 149 0.48257472382489419 + 150 0.59249438463404180 + 151 7.4120696908442025E-003 + 152 0.55183468946702674 + 153 0.35729058636694283 + 154 0.59249438463404180 + 155 3.0075635573836999E-003 + 156 0.54003844025795267 + 157 9.0000869720673223E-004 + 158 0.41697686650284960 + 159 0.59249438463404180 + 160 0.50455526705050868 + 161 0.59249438463404180 + 162 0.58755068527880616 + 163 0.59249438463404180 + 164 0.59249438463404180 + 165 0.28838633084231535 + 166 0.59249438463404180 + 167 0.48934331874608622 + 168 0.58868981737924186 + 169 0.59249438463404180 + 170 0.59249438463404180 + 171 0.59249438463404180 + 172 0.59249438463404180 + 173 0.59249438463404180 + 174 0.59249438463404180 + 175 0.59249438463404180 + 176 0.59218840928878702 + 177 0.59249438463404180 + 178 0.59249438463404180 + 179 0.59249438463404180 + 180 0.59249438463404180 + 181 0.59249438463404180 + 182 0.59249438463404180 + 183 0.59249438463404180 + 184 9.5976491227857785E-002 + 185 0.37991609024977629 + 186 9.5176216750065157E-004 + 187 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0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.22792440115074128 + 265 0.59249438463404180 + 266 0.59249438463404180 + 267 0.41322689529242917 + 268 0.59249438463404180 + 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 0.13833408670639596 + 278 0.54785914445016815 + 279 0.59249438463404180 + 280 0.57503844305439444 + 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 1.4s + + + Starting SCF solution at 1.4s + + 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 = -40.171933705827 + One-electron energy = -79.646289473415 + Two-electron energy = 26.030869238299 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.015588700672 + + Time for solution = 0.3s + + + 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 1.0946962217072715 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94624109190969041 + 10 1.4023536759743744 + 11 1.0469236027115292 + 12 1.4023536759743744 + 13 1.2493112625974634 + 14 0.37605629100602733 + 15 1.4023536759743744 + 16 1.3621836105155245 + 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 3.3785132070406967E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.16909085388101600 + 32 1.4023536759743744 + 33 7.8948202764004462E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1219269645963599 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 1.4023536759743744 + 42 7.0227423766005451E-002 + 43 1.3288682638587077 + 44 1.4023536759743744 + 45 1.4023536759743744 + 46 1.4023536759743744 + 47 1.4023536759743744 + 48 1.4023536759743744 + 49 1.4023536759743744 + 50 1.4023536759743744 + 51 0.69931944630789178 + 52 1.4023536759743744 + 53 1.4023536759743744 + 54 1.4023536759743744 + 55 0.52945772959242143 + 56 1.4023536759743744 + 57 1.2277147739009510E-002 + 58 1.4019601172767968 + 59 5.4108476780473965E-004 + 60 1.4023536759743744 + 61 1.4023536759743744 + 62 1.4023536759743744 + 63 1.4023536759743744 + 64 0.45219859952221342 + 65 1.4023536759743744 + 66 1.4023536759743744 + 67 1.4023536759743744 + 68 0.12063868509813963 + 69 1.4023536759743744 + 70 1.4023536759743744 + 71 1.2729383265457481 + 72 1.4023536759743744 + 73 1.4023536759743744 + 74 1.4023536759743744 + 75 1.4023536759743744 + 76 1.4023536759743744 + 77 1.4023536759743744 + 78 0.33692566738825380 + 79 0.16455456533755417 + 80 1.4023536759743744 + 81 0.53084262394939652 + 82 1.4023536759743744 + 83 1.4023536759743744 + 84 1.4023536759743744 + 85 1.4023536759743744 + 86 1.4023536759743744 + 87 1.4023536759743744 + 88 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0.59246178661571680 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562374239832 + 279 0.54869770717764432 + 280 0.59249438463404180 + 281 0.57552426026359083 + 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 = -40.1719343060 + (electrostatic) solvation energy = 40.1719343060 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + 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 = 0.2s + + + 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 + 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 to the molecular surface + 1 1.0946962217072715 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94624109190969041 + 10 1.4023536759743744 + 11 1.0469236027115292 + 12 1.4023536759743744 + 13 1.2493112625974634 + 14 0.37605629100602733 + 15 1.4023536759743744 + 16 1.3621836105155245 + 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 3.3785132070406967E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.16909085388101600 + 32 1.4023536759743744 + 33 7.8948202764004462E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1219269645963599 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 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0.59249438463404180 + 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 0.13968562374239832 + 279 0.54869770717764432 + 280 0.59249438463404180 + 281 0.57552426026359083 + 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 2.4 + 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.) 13.4221336850 + + 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: 0.6s wall: 1.0s + + + 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 80104 26464968 + 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: 1.3s 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 new file mode 100644 index 0000000..8bf73c2 --- /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 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.) 13.4221336850 + + 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 + + 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 new file mode 100644 index 0000000..fce1173 --- /dev/null +++ b/sp-compare/nw723_yk/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/nw723_yk/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..e2cff6f --- /dev/null +++ b/sp-compare/nw723_yk/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,90 @@ + +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. + +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 new file mode 100644 index 0000000..7898279 --- /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 +1,431 @@ + 429 + cosmo charges (= 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-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 new file mode 100644 index 0000000..65ad80e --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/finalGeometry.xyz @@ -0,0 +1,7 @@ +5 + +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/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..034d289 --- /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 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_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..a3d7998 --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/SP-NoInitXYZ-Mol_Methane_0/output.nw @@ -0,0 +1,2325 @@ + 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 = d32cepyc217.crc.nd.edu + program = nwchem + 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 + 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 = 1 + 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 0.4s + + + 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 = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -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 = -40.171507904519 + One-electron energy = -79.623442681287 + Two-electron energy = 26.022084938568 + 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 = -40.171507904519 + + 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 = -40.171507972587 + One-electron energy = -79.619761507322 + Two-electron energy = 26.020355706117 + Nuclear repulsion energy = 13.427897828618 + + Time for solution = 0.2s + + + 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 1.7 + 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: 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 = scale + + solvent excluded 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 -cosmo- surface points = 429 + molecular surface = 55.284 angstrom**2 + molecular volume = 37.458 angstrom**3 + 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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 1.8s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719450517 + (electrostatic) solvation energy = 40.1719450517 (25208.28 kcal/mol) + + + Final RHF results + ------------------ + + 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 = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 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 -40.17194505 0.0D+00 0.00034 0.00021 0.00000 0.00000 2.3 + 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: 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 = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000967 0.00000373 -0.00001974 2.000 + 2 -1.25180231 -1.60573340 -0.32530523 1.300 + 3 -0.84518129 1.70301980 -0.79792537 1.300 + 4 0.27770689 0.25536824 2.02702197 1.300 + 5 1.81928542 -0.35265837 -0.90377163 1.300 + number of -cosmo- surface points = 429 + molecular surface = 55.284 angstrom**2 + molecular volume = 37.461 angstrom**3 + G(cav/disp) = 1.136 kcal/mol + SEGMENT SURFACES = + ------------------ + 1 0.74792 1 + 2 0.74792 1 + 3 0.74792 1 + 4 0.74792 1 + 5 0.74792 1 + 6 0.74792 1 + 7 0.74792 1 + 8 0.74792 1 + 9 0.74792 1 + 10 0.74792 1 + 11 0.74792 1 + 12 0.74792 1 + 13 0.74792 1 + 14 0.74792 1 + 15 0.74792 1 + 16 0.74792 1 + 17 0.74792 1 + 18 0.74792 1 + 19 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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 + 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 2.4s + + + Starting SCF solution at 2.4s + + COSMO solvation phase + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -40.1719456805 + (electrostatic) solvation energy = 40.1719456805 (25208.28 kcal/mol) + + + Final RHF results + ------------------ + + 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 = 0.3s + + + Line search: + 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 + + -------- + 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 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = one = 1.00000 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00000967 0.00000373 -0.00001974 2.000 + 2 -1.25180231 -1.60573340 -0.32530523 1.300 + 3 -0.84518129 1.70301980 -0.79792537 1.300 + 4 0.27770689 0.25536824 2.02702197 1.300 + 5 1.81928542 -0.35265837 -0.90377163 1.300 + number of -cosmo- surface points = 429 + molecular surface = 55.284 angstrom**2 + molecular volume = 37.461 angstrom**3 + G(cav/disp) = 1.136 kcal/mol + SEGMENT SURFACES = + ------------------ + 1 0.74792 1 + 2 0.74792 1 + 3 0.74792 1 + 4 0.74792 1 + 5 0.74792 1 + 6 0.74792 1 + 7 0.74792 1 + 8 0.74792 1 + 9 0.74792 1 + 10 0.74792 1 + 11 0.74792 1 + 12 0.74792 1 + 13 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./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 = -40.171945680453 + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 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 -40.17194568 -6.3D-07 0.00000 0.00000 0.00046 0.00086 2.9 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.17194568 -6.3D-07 0.00000 0.00000 0.00046 0.00086 2.9 + 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 -0.00000511 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 + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221488524 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000492701 0.0000186332 -0.0000987033 + + + 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 1.09108 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: 1.2s wall: 1.2s + + + 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, 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: 3.5s 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 new file mode 100644 index 0000000..c605a09 --- /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 -40.17194568 -6.3D-07 0.00000 0.00000 0.00046 0.00086 2.9 + 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 -0.00000511 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 + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4221488524 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000492701 0.0000186332 -0.0000987033 + + + 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 1.09108 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 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b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/job.log new file mode 100644 index 0000000..5f012b9 --- /dev/null +++ b/sp-compare/nw73_ks/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,152 @@ + +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. + +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 new file mode 100644 index 0000000..52912c0 --- /dev/null +++ b/sp-compare/nw73_yk/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 1.9648263573891800 0.26403442252112125 0.26404722930847552 -3.9791877101181353E-006 + Bq 1.6888201733724342 0.28170102912615741 1.0336976250129828 -1.4845204794450661E-003 + Bq 1.6888201733724342 1.0336848182256289 0.28171383591351168 -1.0954120804425689E-003 + Bq 1.8440660466945660 0.54744496912041285 0.54745777590776701 -1.3440831100207846E-003 + Bq 0.26402828207368201 1.9648324978366192 0.26404722930847552 -8.3682875583123968E-004 + Bq 1.0336786777781892 1.6888263138198734 0.28171383591351168 -9.8410114022820061E-004 + Bq 0.28169488867871817 1.6888263138198734 1.0336976250129830 -1.3471573614895949E-003 + Bq 0.54743882867297344 1.8440721871420052 0.54745777590776701 -1.1381116352736412E-003 + Bq 1.3549887642239185 0.57268766395969350 1.3550077114587120 -3.4946741938530504E-005 + Bq 1.3549887642239185 1.3549949046713576 0.57270047074704766 -1.1159550995104976E-003 + Bq 0.57268152351225410 1.3549949046713576 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-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/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..1d38e5b --- /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 = d32cepyc217.crc.nd.edu + program = nwchem + 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 + 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 = 1 + 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 0.3s + + + 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 = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.000000 0.000000 -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 = -40.171507904519 + One-electron energy = -79.623442681287 + Two-electron energy = 26.022084938568 + 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 = -40.171507904519 + + 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 1.2s + + + Starting SCF solution at 1.2s + + + + Final RHF results + ------------------ + + 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 + + + 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: 1.3s wall: 1.3s + + + 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 1.0966244496329995 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94888821800712919 + 10 1.4023536759743744 + 11 1.0494620327718973 + 12 1.4023536759743744 + 13 1.2508139783261993 + 14 0.37901818456613551 + 15 1.4023536759743744 + 16 1.3628737620979177 + 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 3.4595835209365586E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.17134793990066982 + 32 1.4023536759743744 + 33 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0.59249438463404180 + 262 0.59249438463404180 + 263 0.59249438463404180 + 264 0.22792440115083651 + 265 0.59249438463404180 + 266 0.59249438463404180 + 267 0.41322689529242101 + 268 0.59249438463404180 + 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 0.13833408670639424 + 278 0.54785914445014405 + 279 0.59249438463404180 + 280 0.57503844305439322 + 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 = -40.171933705809 + One-electron energy = -79.646289473577 + Two-electron energy = 26.030869238470 + Nuclear repulsion energy = 13.427897828618 + COSMO energy = 0.015588700680 + + Time for solution = 0.4s + + + 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 0.27762891 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 + 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 1.0946962203943291 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94624109124864753 + 10 1.4023536759743744 + 11 1.0469236020017314 + 12 1.4023536759743744 + 13 1.2493112627980110 + 14 0.37605629094535636 + 15 1.4023536759743744 + 16 1.3621836102740914 + 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 3.3785132229223178E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.16909085473013213 + 32 1.4023536759743744 + 33 7.8948203782713434E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1219269650279999 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 1.4023536759743744 + 42 7.0227423024003741E-002 + 43 1.3288682630967019 + 44 1.4023536759743744 + 45 1.4023536759743744 + 46 1.4023536759743744 + 47 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0.59246178661436888 + 275 0.59249438463404180 + 276 0.59249438463404180 + 277 0.59249438463404180 + 278 0.13968562381793342 + 279 0.54869770715190846 + 280 0.59249438463404180 + 281 0.57552426027883918 + 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 = -40.1719343061 + (electrostatic) solvation energy = 40.1719343061 (25208.27 kcal/mol) + + + Final RHF results + ------------------ + + 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 = 0.2s + + + 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 + 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 0.27762891 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 + 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 1.0946962203943291 + 2 1.4023536759743744 + 3 1.4023536759743744 + 4 1.4023536759743744 + 5 1.4023536759743744 + 6 1.4023536759743744 + 7 1.4023536759743744 + 8 1.4023536759743744 + 9 0.94624109124864753 + 10 1.4023536759743744 + 11 1.0469236020017314 + 12 1.4023536759743744 + 13 1.2493112627980110 + 14 0.37605629094535636 + 15 1.4023536759743744 + 16 1.3621836102740914 + 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 3.3785132229223178E-002 + 28 1.4023536759743744 + 29 1.4023536759743744 + 30 1.4023536759743744 + 31 0.16909085473013213 + 32 1.4023536759743744 + 33 7.8948203782713434E-003 + 34 1.4023536759743744 + 35 1.4023536759743744 + 36 1.4023536759743744 + 37 1.1219269650279999 + 38 1.4023536759743744 + 39 1.4023536759743744 + 40 1.4023536759743744 + 41 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0.59249438463404180 + 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 0.13968562381793342 + 279 0.54869770715190846 + 280 0.59249438463404180 + 281 0.57552426027883918 + 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 = -40.171934306052 + + 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 2.6 + 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 2.6 + 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 + ---------------- ---------------- ---------------- + -0.0000682552 -0.0000092915 0.0001117151 + + + 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: 1.1s wall: 1.1s + + + 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, 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: 3.1s 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 new file mode 100644 index 0000000..e96f2e8 --- /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 2.6 + 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 + ---------------- ---------------- ---------------- + -0.0000682552 -0.0000092915 0.0001117151 + + + 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..58b660c --- /dev/null +++ b/sp-compare/nw73_yk/SP-NoInitXYZ-Mol_Methane/job.log @@ -0,0 +1,90 @@ + +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. + +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.