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wanshidaji

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[½»Á÷] ÇóÖúl502³ö´í ½ð±Ò5¸ö

Spurious integrated density or basis function:
NE=  618 NElCor=    0 El error=5.76+285 rel=9.32+282 Tolerance=1.00D-03
Shell   291     absolute error=1.11D-04              Tolerance=1.20D-02
Shell   170       signed error=9.76D-05              Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in f:\g03w\l502.exe at Thu Apr 03 00:58:55 2008.
Job cpu time:  3 days  8 hours  5 minutes 32.0 seconds.
File lengths (MBytes):  RWF=   1295 Int=      0 D2E=      0 Chk=    148 Scr=      1
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loser2007

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wanshidaji(½ð±Ò+2,VIP+0):лл
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3Â¥2008-04-03 09:07:06
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cuihang

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VASPer

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2Â¥2008-04-03 09:00:57
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wanshidaji

Òø³æ (СÓÐÃûÆø)

# b3lyp/6-31g(d) opt=(maxcycle=1000) freq nosymm iop(8/27=1000000000,9
/27=1000000000) geom=checkpoint guess=read
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5Â¥2008-04-03 09:50:53
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hairan

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lei0736(½ð±Ò+3,VIP+0):лл½¨Òé
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Originally posted by loser2007 at 2008-4-3 09:07:
l502´íÎóÄã¿ÉÒÔÓÃSCF=QCÊÔÒ»ÏÂ

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6Â¥2008-04-03 12:08:42
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