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[ÇóÖú] Singlet¼ÆËãʱ Error in internal coordinate system

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# opt b3lyp/genecp geom=connectivity density pop=reg

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Berny optimization.
Using GEDIIS/GDIIS optimizer.
NTrRot=    -1 NTRed=   551 NAtoms=    97 NSkip=   266 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e

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Error termination request processed by link 9999.
Error termination via Lnk1e in

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[ Last edited by lout9208 on 2012-4-12 at 07:48 ]
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