Candidate_v1.7.0
stable
| Rev | Line | |
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| [0b990d] | 1 |
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| 2 | test_basis: 3-21G
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| 3 | test_method: scf
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| 4 | test_calc: opt
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| 5 | transition_state: yes
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| 6 | test_molecule: az2 az3
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| 7 | test_molecule_symmetry: c1 c1
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| 8 | test_molecule_followed: azc2 azc3
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| 9 |
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| 10 | restart: no
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| 11 | checkpoint: no
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| 12 |
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| 13 | label: transition state optimization test series
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| 14 |
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| 15 | az2:
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| 16 | N 0.5160760260 0.0451973481 -0.9561419416
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| 17 | H -0.1954758865 0.1783994191 -1.6584536141
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| 18 | C 0.0309525092 -0.6952693249 0.2544556467
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| 19 | C -0.0645651947 0.7712130170 0.6082299607
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| 20 | H 0.8537403740 1.0485741465 -0.3202019149
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| 21 | H -0.8881649304 -1.2248905629 0.0829489840
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| 22 | H 0.7953075079 -1.2835341809 0.7191814995
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| 23 | H -1.0478704057 1.1603101379 0.3586855646
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| 24 |
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| 25 | azc2:
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| 26 | 1.0 STRE 1 5
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| 27 | + -1.0 STRE 4 5
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| 28 |
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| 29 | az3:
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| 30 | N -0.3539540109 0.0396886929 -1.0611273541
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| 31 | H 0.3226775218 0.0469519210 -1.8057741733
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| 32 | C 0.1322819144 -0.6605605520 0.1165276308
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| 33 | C -0.1177861461 1.1850778836 -0.0983339144
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| 34 | H 0.6125207853 0.4301564331 0.7468703484
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| 35 | H -0.6210301987 -1.1413729505 0.7024033560
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| 36 | H 1.0763532368 -1.1648156964 0.0276286716
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| 37 | H -1.0510631026 1.2648742683 0.4605096201
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| 38 |
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| 39 | azc3:
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| 40 | 1.0 STRE 3 5
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| 41 | + -1.0 STRE 4 5
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