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ÎÒÓÐÒ»¸öÐͬ·´Ó¦µÄ¹ý¶É̬£¬Õñ¶¯Ç÷ÊÆÊÇÎÒÏëÒªµÄ£¬ÎÒÏëÓÃIRCÈ·ÈÏһϹý¶É̬ÊDz»ÊÇÕýÈ·µÄ£¬±Ï¾¹Êǹ̶¨Á˼ü³¤ÕҵĹý¶É̬£¬½á¹ûÖ»ÓÐÒ»¸öÐ鯵Ŷ£¬È»ºóÎÒ½ñÌìÓÃIRCɨÃ裬Æä´íÎó½á¹ûÈçÏ£º ******** Start new reaction path calculation ******** Current Structure is TS -> diagonalize the Hessian. WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Point Number: 0 Path Number: 1 Calculating another point on the path. Point Number 1 in FORWARD path direction. Using DVV Reaction Path Following. DVV: v0 = 0.0600000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Jun 23 18:40:24 2011, MaxMem= 536870912 cpu: 21.9 (Enter /home/public/home/ls/g09/l202.exe) Small interatomic distances encountered: 2 1 NaN Atoms too close. Error termination via Lnk1e in /home/public/home/ls/g09/l202.exe at Thu Jun 23 18:40:25 2011. Job cpu time: 0 days 7 hours 50 minutes 32.1 seconds. File lengths (MBytes): RWF= 1928 Int= 0 D2E= 0 Chk= 32 Scr= 1 |
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sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-06-30 19:27:08
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2Â¥2011-06-29 22:08:59
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3Â¥2011-06-30 15:00:33
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13512385488(½ð±Ò+3): 2011-07-18 11:21:18
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4Â¥2011-06-30 17:53:54
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5Â¥2011-07-18 11:24:16
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6Â¥2011-07-19 07:38:53
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7Â¥2011-07-22 14:32:50
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8Â¥2011-08-28 13:41:57

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