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27 lines
514 B
27 lines
514 B
2 years ago
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#
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# Number of atoms
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3
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#
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# The current total energy in Eh
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#
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-10.306829455250
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# The current gradient in Eh/bohr
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#
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-0.042660634499
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-0.000000000306
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0.000000001629
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-0.000000242791
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0.000000000542
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-0.000000002879
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0.042660877290
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-0.000000000236
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0.000000001251
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#
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# The atomic numbers and current coordinates in Bohr
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#
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8 2.0516285 0.0008882 0.1843806
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6 4.2499940 0.0008882 0.1843806
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8 6.4483597 0.0008882 0.1843806
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