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baoyuan6969

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[½»Á÷] ¡¾ÇóÖú¡¿Error in internal coordinate system.

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Berny optimization.
NTrRot=    -1 NTRed=    29 NAtoms=    10 NSkip=     5 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /home/cast/program/g09/l103.exe at Tue Nov 23 13:44:47 2010.
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ÒýÓûØÌû:
177282Â¥: Originally posted by baoyuan6969 at 2010-11-23 14:05:59
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
NTrRot=    -1 NTRed=    29 NAtoms=    10 NSkip=     5 IsLin=F
Error in internal coordinate system.
...

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Berny optimization.
Using GEDIIS/GDIIS optimizer.
NTrRot=    -1 NTRed=   798 NAtoms=    66 NSkip=   606 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /home/hitqx/g09/l103.exe at Wed Jan 23 21:36:36 2013.
Job cpu time:  2 days 22 hours  5 minutes 16.2 seconds.
File lengths (MBytes):  RWF=   1335 Int=      0 D2E=      0 Chk=     28 Scr=      1

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ykwang

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baoyuan6969

½ð³æ (СÓÐÃûÆø)


[quote]Originally posted by ykwang at 2010-11-23 16:51:25:
Äã¼ÈÈ»¾õµÃ½á¹¹Ã»ÎÊÌ⣬ÄǾÍÓÃÖ±½Ç×ø±êÖ±½ÓÓÅ»¯°É£¬²»ÒªÓÃÄÚ×ø±ê¡£ [/qÎÒÊÔÁË£¬Ò²²»ÐÐ
4Â¥2010-11-23 16:59:47
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ykwang

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ÒýÓûØÌû:
Originally posted by baoyuan6969 at 2010-11-23 16:59:47:
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