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[ÇóÖú] Gaussian ±¨´í лл¸÷λÁË

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Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -1470.71811740     A.U. after  129 cycles
             Convg  =    0.2255D-06             -V/T =  2.0800
Convergence failure -- run terminated.
Error termination via Lnk1e in /rhel6/opt/gaussian/em64t/g09/l502.exe

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# opt freq b3lyp/genecp

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3Â¥: Originally posted by luosizuo at 2012-12-11 20:48:17
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daniell251: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú 2012-12-12 10:20:36
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