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34 lines
738 B
34 lines
738 B
# |
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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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-4.174453278190 |
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# |
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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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