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СÂómavis

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#p opt=(tight,cartesian,gdiis,maxcycle=500) freq=noraman mp2/genecp iop(5/13=1)
C H N 0
6-31(d)
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sdd
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Cs 0
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Largest valence mixing into a core orbital is  5.91D-01
Largest core mixing into a valence orbital is  3.28D-01
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in /share/apps/gauss/g09/l801.exe at Sat Aug 31 10:33:02 2013.
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СÂómavis

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2Â¥: Originally posted by dreamyeye at 2013-09-02 15:17:17
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dreamyeye

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3Â¥: Originally posted by СÂómavis at 2013-09-02 15:36:47
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