ForceAnnealing_goodresults
ForceAnnealing_tocheck
| Rev | Line | |
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| [0b990d] | 1 |
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| 2 | test_basis: cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
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| 3 | test_method: scf
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| 4 | gradient: yes
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| 5 | test_molecule: c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
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| 6 | test_molecule_symmetry: auto d2h c2v cs c2 ci c1
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| 7 | test_molecule_gradient: no yes yes yes yes yes yes
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| 8 |
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| 9 | restart: no
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| 10 | checkpoint: no
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| 11 |
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| 12 | label: symmetry test series 2
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| 13 |
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| 14 | c2h2:
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| 15 | H 0.00 0.00 1.65
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| 16 | C 0.00 0.00 0.58
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| 17 | C 0.00 0.00 -0.58
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| 18 | H 0.00 0.00 -1.65
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| 19 |
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| 20 | c2h2ns:
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| 21 | H 0.952627944162883 0.952627944162883 0.952627944162883
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| 22 | C 0.334863156129983 0.334863156129983 0.334863156129983
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| 23 | C -0.334863156129983 -0.334863156129983 -0.334863156129983
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| 24 | H -0.952627944162883 -0.952627944162883 -0.952627944162883
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