Candidate_v1.6.1
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| 1 | test_basis:
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| 2 | cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
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| 3 | c2h2ns:
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| 4 | H 0.952627944162883 0.952627944162883 0.952627944162883
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| 5 | C 0.334863156129983 0.334863156129983 0.334863156129983
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| 6 | C -0.334863156129983 -0.334863156129983 -0.334863156129983
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| 7 | H -0.952627944162883 -0.952627944162883 -0.952627944162883
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| 8 |
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| 9 | method:
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| 10 | scf
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| 11 | followed:
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| 12 |
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| 13 | fzv:
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| 14 |
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| 15 | fixed:
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| 16 |
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| 17 | test_method:
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| 18 | scf
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| 19 | frequencies:
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| 20 | no
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| 21 | test_molecule_symmetry:
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| 22 | auto d2h c2v cs c2 ci c1
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| 23 | label:
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| 24 | symmetry test series 2
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| 25 | c2h2:
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| 26 | H 0.00 0.00 1.65
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| 27 | C 0.00 0.00 0.58
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| 28 | C 0.00 0.00 -0.58
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| 29 | H 0.00 0.00 -1.65
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| 30 |
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| 31 | gradient:
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| 32 | yes
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| 33 | socc:
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| 34 | auto
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| 35 | state:
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| 36 | 1
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| 37 | optimize:
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| 38 | no
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| 39 | docc:
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| 40 | auto
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| 41 | fzc:
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| 42 |
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| 43 | molecule:
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| 44 | H 0.00 0.00 1.65
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| 45 | C 0.00 0.00 0.58
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| 46 | C 0.00 0.00 -0.58
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| 47 | H 0.00 0.00 -1.65
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| 48 |
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| 49 | test_molecule:
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| 50 | c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
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| 51 | grid:
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| 52 | default
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| 53 | test_molecule_gradient:
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| 54 | no yes yes yes yes yes yes
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| 55 | basis:
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| 56 | cc-pVTZ
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| 57 | checkpoint:
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| 58 | no
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| 59 | restart:
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| 60 | no
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| 61 | symmetry:
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| 62 | c1
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