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[ÇóÖú] G09¼ÆËã·¢Éäʱ³öÏÖConvergence failure ÒÑÓÐ1È˲ÎÓë

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>>>>>>>>>> Convergence criterion not met.                                            
SCF Done:  E(RB3LYP) =  -1992.93676195     A.U. after  129 cycles                    
           NFock=128  Conv=0.30D-04     -V/T= 2.0090                                 
KE= 1.975215792080D+03 PE=-1.372594823827D+04 EE= 5.233840884309D+03                 
Convergence failure -- run terminated.                                               
Error termination via Lnk1e in /home/lzh/g09/l502.exe at Wed May 28 07:50:06 2014.   
Job cpu time:       6 days 14 hours 27 minutes 15.9 seconds.                        
File lengths (MBytes):  RWF=   1519 Int=      0 D2E=      0 Chk=    135 Scr=      1  
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lzhhz: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2014-05-29 11:44:49
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lzhhz

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2Â¥: Originally posted by ǹÏÂÓλê at 2014-05-28 13:22:16
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3Â¥2014-05-29 11:44:03
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ǹÏÂÓλê

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3Â¥: Originally posted by lzhhz at 2014-05-29 11:44:03
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