| 1 |
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| 2 | test_basis: 6-31G*
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| 3 | test_method: HFS
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| 4 | gradient: yes
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| 5 | test_molecule: h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf
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| 6 | nah mgh2 alh sih2 ph3 h2s hcl
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| 7 | test_molecule_symmetry: auto auto auto auto auto auto auto auto auto auto
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| 8 | c2v d2h c2v c2v cs c2v c2v
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| 9 | test_molecule_docc: - - - - - - - - - -
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| 10 | - - - 5,0,1,2 - - -
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| 11 | test_grid: default ultrafine
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| 12 |
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| 13 | restart: no
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| 14 | checkpoint: no
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| 15 |
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| 16 | label: dft set test series
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| 17 |
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| 18 | h2:
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| 19 | H 0.0000000000 0.0000000000 0.3649837261
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| 20 | H 0.0000000000 0.0000000000 -0.3649837261
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| 21 |
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| 22 | lih:
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| 23 | Li 0.0000000000 0.0000000000 0.2936148994
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| 24 | H 0.0000000000 0.0000000000 -1.3419237162
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| 25 |
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| 26 | beh2:
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| 27 | Be 0.0000000000 0.0000000000 0.0000000000
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| 28 | H 0.0000000000 0.0000000000 1.3342153178
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| 29 | H 0.0000000000 0.0000000000 -1.3342153178
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| 30 |
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| 31 | b2h6:
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| 32 | H 1.0369050385 0.0000000000 1.4625096424
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| 33 | H -1.0369050385 -0.0000000000 1.4625096424
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| 34 | B 0.0000000000 -0.0000000000 0.8890284659
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| 35 | H -0.0000000000 0.9696027632 0.0000000000
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| 36 | H -0.0000000000 -0.9696027632 0.0000000000
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| 37 | B 0.0000000000 -0.0000000000 -0.8890284659
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| 38 | H 1.0369050385 0.0000000000 -1.4625096424
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| 39 | H -1.0369050385 0.0000000000 -1.4625096424
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| 40 |
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| 41 | nh3:
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| 42 | N -0.0034916912 0.0850981908 0.0000000000
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| 43 | H -0.4697337384 -0.2845917194 0.8068357296
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| 44 | H -0.4697337384 -0.2845917194 -0.8068357296
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| 45 | H 0.9276944781 -0.2863720340 -0.0000000000
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| 46 |
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| 47 | ch4:
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| 48 | C 0.0000000000 0.0000000000 0.0000000000
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| 49 | H 0.0000000000 -0.8847967232 -0.6256580847
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| 50 | H 0.0000000000 0.8847967232 -0.6256580847
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| 51 | H -0.8847967232 0.0000000000 0.6256580847
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| 52 | H 0.8847967232 0.0000000000 0.6256580847
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| 53 |
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| 54 | c2h4:
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| 55 | C 0.0000000000 0.0000000000 0.6584663935
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| 56 | C 0.0000000000 0.0000000000 -0.6584663935
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| 57 | H 0.9143341544 0.0000000000 -1.2257013122
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| 58 | H -0.9143341544 0.0000000000 -1.2257013122
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| 59 | H 0.9143341544 0.0000000000 1.2257013122
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| 60 | H -0.9143341544 0.0000000000 1.2257013122
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| 61 |
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| 62 | c2h2:
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| 63 | H 0.0000000000 0.0000000000 1.6496819172
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| 64 | C 0.0000000000 0.0000000000 0.5927241884
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| 65 | C 0.0000000000 0.0000000000 -0.5927241884
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| 66 | H 0.0000000000 0.0000000000 -1.6496819172
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| 67 |
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| 68 | h2o:
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| 69 | O -0.0643722169 0.0000000000 0.0000000000
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| 70 | H 0.5089952746 0.0000000000 0.7540982555
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| 71 | H 0.5089952746 0.0000000000 -0.7540982555
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| 72 |
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| 73 | hf:
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| 74 | H 0.0000000000 0.0000000000 0.9051021455
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| 75 | F 0.0000000000 0.0000000000 -0.0058532739
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| 76 |
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| 77 | nah:
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| 78 | Na 0 0 0.9571
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| 79 | H 0 0 -0.9571
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| 80 |
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| 81 | mgh2:
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| 82 | Mg 0.00 0.00 0.00000
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| 83 | H 0.00 0.00 1.71781
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| 84 | H 0.00 0.00 -1.71781
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| 85 |
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| 86 | alh:
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| 87 | Al 0.00 0.00 -0.001118
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| 88 | H 0.00 0.00 1.651118
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| 89 |
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| 90 | sih2:
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| 91 | Si 0.00 0.0000 0.02361
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| 92 | H 0.00 -1.0971 -1.01181
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| 93 | H 0.00 1.0971 -1.01181
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| 94 |
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| 95 | ph3:
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| 96 | P -0.0041 0.5472 0.0000
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| 97 | H -0.6045 -0.1814 1.0377
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| 98 | H -0.6045 -0.1814 -1.0377
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| 99 | H 1.1930 -0.1844 0.0000
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| 100 |
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| 101 | h2s:
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| 102 | S 0.0000 0.0000 0.6043
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| 103 | H 0.9730 0.0000 -0.2971
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| 104 | H -0.9730 0.0000 -0.2971
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| 105 |
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| 106 | hcl:
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| 107 | H 0.0000 0.0000 0.6331
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| 108 | Cl 0.0000 0.0000 -0.6331
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