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26 lines
548 B
26 lines
548 B
2 years ago
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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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4
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N 2 -0.1535
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N-N.skf N-H.skf N-O.skf N-C.skf
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H 1 -0.1857
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H-N.skf H-H.skf H-O.skf H-C.skf
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O 2 -0.1575
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O-N.skf O-H.skf O-O.skf O-C.skf
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C 2 -0.1492
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C-N.skf C-H.skf C-O.skf C-C.skf
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8 0 1
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C -3.93872 0.79423 0.00000
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O -3.85062 2.01298 0.00000
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N -5.15916 0.20881 0.00000
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N -2.81516 0.03938 -0.00000
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H -6.01484 0.78370 0.00000
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H -5.25311 -0.81752 -0.00000
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H -1.88569 0.48524 -0.00000
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H -2.86978 -0.98979 -0.00000
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