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42 lines
962 B
42 lines
962 B
# |
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# Number of atoms |
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# |
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7 |
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# |
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# The current total energy in Eh |
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# |
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-575.529150414660 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.001765854000 |
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-0.001114263223 |
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0.002767501888 |
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-0.000609615883 |
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0.000157873830 |
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-0.000065614706 |
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0.006021986511 |
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0.001498035489 |
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0.000387360900 |
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-0.002411296411 |
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0.001748929339 |
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-0.001757624591 |
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-0.000451480383 |
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-0.001450099861 |
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-0.000899712749 |
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0.000395390082 |
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0.000742534137 |
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-0.000950803006 |
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-0.001204513667 |
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-0.001603373215 |
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0.000416384607 |
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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 -6.0765024 2.0048026 -0.1440129 |
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17 -9.7285432 2.4756010 -0.1825225 |
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8 -1.2228722 2.7902323 0.1706246 |
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1 -5.0063025 3.7822956 -0.0177036 |
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1 -5.6697959 0.7728272 1.4592995 |
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1 -5.6692488 1.0583852 -1.9383996 |
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1 -1.2600672 2.5121353 -1.6516742
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