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16 lines
365 B
16 lines
365 B
DC=FALSE |
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SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) |
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DCDFTB input generated from CMMDE code |
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2 |
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H 1 -0.1857 |
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H-H.skf H-O.skf |
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O 2 -0.1575 |
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O-H.skf O-O.skf |
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3 0 1 |
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O 1.06039208661799 -0.06862963897137 -0.04342373123110 |
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H 2.01940514162871 -0.04988635406523 -0.04223721897876 |
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H 0.75843277175331 0.83996599303660 0.01431095020986 |
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