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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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-4.175218519970 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.000001468920 |
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-0.000000015766 |
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-0.000000679171 |
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0.000099622835 |
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-0.000000039416 |
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0.000000149754 |
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-0.000032673081 |
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-0.000083238333 |
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-0.000042977548 |
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-0.000032742289 |
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0.000078786602 |
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-0.000050426802 |
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-0.000032738545 |
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0.000004506913 |
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0.000093933767 |
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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 2.0434415 0.0143618 -0.1089775 |
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1 4.0884288 0.0143616 -0.1089783 |
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1 1.3617823 -1.6987160 -0.9936655 |
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1 1.3617815 1.6370645 -1.1501996 |
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1 1.3617860 0.1047378 1.8169372
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