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35 lines
738 B
35 lines
738 B
2 years ago
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#
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# Number of atoms
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#
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5
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#
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# The current total energy in Eh
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#
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-4.175218519980
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#
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# The current gradient in Eh/bohr
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#
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-0.000000408709
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-0.000000341181
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-0.000000003239
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-0.000003240340
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0.000000142461
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-0.000000050001
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0.000001145952
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0.000001906967
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-0.000002511868
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0.000001237903
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0.000001306725
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0.000002824023
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0.000001265194
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-0.000003014973
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-0.000000258915
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#
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# The atomic numbers and current coordinates in Bohr
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#
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6 1.9735191 0.1551682 0.0678978
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1 4.0185060 0.1551840 0.0678980
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1 1.2918650 -0.9719763 1.6321424
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1 1.2918649 -0.6359402 -1.6903579
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1 1.2918469 2.0734103 0.2619089
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