Dateien nach "Butadien/p_{0,1}" hochladen
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!PBE D4 DEF2-SVP OPT
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%PAL NPROCS 10 END
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* xyzfile 0 1 orca.xyz
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14
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H -3.31037411276144 0.42481547325300 -1.01772683541485
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!TPSS pcSseg-3 autoaux tightscf NMR
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%PAL NPROCS 10 END
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*xyzfile 0 1 orca_opt.xyz
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14
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14
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Coordinates from ORCA-job orca E -232.907889768930
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Coordinates from ORCA-job orca E -232.915682484957
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Coordinates from ORCA-job orca E -232.915942805260
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Coordinates from ORCA-job orca E -232.915951138063
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Coordinates from ORCA-job orca E -232.915951865145
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