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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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5
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#
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# The current total energy in Eh
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#
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-4.174453278190
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# The current gradient in Eh/bohr
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#
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-0.000009007707
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-0.000001022543
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-0.000028029012
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0.011370019952
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0.000004146566
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0.000007643366
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-0.003786329235
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0.003636059856
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-0.010072248687
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-0.003784129718
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0.006913091591
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0.008198977151
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-0.003790553292
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-0.010552275470
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0.001893657182
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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 1.8082282 -0.1155039 -0.1255024
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1 3.8862633 -0.1154577 -0.1253829
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1 1.1155667 0.5496500 -1.9682689
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1 1.1156455 1.1478457 1.3720151
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1 1.1155587 -2.0439966 0.2199578
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