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¸Õ·ÁËÏÂÇ°ÃæµÄÌû×Ó£¬·¢ÏÖÓÐÈËËÄÔ·ÝÎʹýÕâ¸öÎÊÌ⣬µ«ÊÇûÓлØÌû£¬Ö»ºÃÔÙÎÊÒ»±é ÊäÈëÎļþ¹Ø¼ü×ÖÊÇÕâÑùµÄ #p IRC=(RCFC,forward,maxpoints=100) b3lyp/genecp gfinput scf=maxcyc=300 geom=check guess=read ½á¹ûÅÜÁË´ó¸ÅËÄÎå¸öµã¾Í¹ÒÁË£¬Êä³öÈçÏ SUMMARY OF CORRECTOR INTEGRATION: Original End Point Energy = -1656.038706 Corrected End Point Energy = -1656.038896 Old End-Start Dist. = 0.066870 New End-Start Dist. = 0.061944 New End-Old End Dist. = 0.065858 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in /apps/lms/g09_A02_XEON/g09/l123.exe at Tue Jun 1 20:52:53 2010. Job cpu time: 1 days 9 hours 44 minutes 58.2 seconds. File lengths (MBytes): RWF= 234 Int= 0 D2E= 0 Chk= 34 Scr= 1 ¾Ý˵ÊÇG09µÄдíÎ󣬲»ÖªµÀÓжàÉÙÈËÓö¼û¹ý£¬ÎÒ³¢ÊÔÔö´ó¹ý²½³¤£¨Stepsize£½30£©£¬ÒòΪÅܵÄÄǼ¸¸öµã»ù±¾¿´²»³öÀ´Ê²Ã´±ä»¯£¬µ«»¹ÊÇûÓÐЧ¹û¡£ÔÚÕâÀïÏò¸÷λÇë½Ìһϣ¬Ð»Ð»¹Ø×¢£¡ÏÖÔÚ½ð±ÒÌ«ÉÙ£¬Ã»·¨ÔùËÍÌ«¶à£¬Çë´ó¼Ò°üº£¬ºÇºÇ¡£ |
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