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0 1
C                 -5.28967634    0.67760116    0.00000000
C                 -5.28967866   -0.67759884    0.00000000
C                 -3.93447866   -0.67760116    0.00000000
C                 -3.93447634    0.67759884    0.00000000
H                 -6.04627930    1.43420671    0.00000000
H                 -6.04628421   -1.43420180    0.00000000
H                 -3.17787570   -1.43420671    0.00000000
H                 -3.17787079    1.43420180    0.00000000

1 2 1.5 4 1.5 5 1.0
2 3 1.5 6 1.0
3 4 1.5 7 1.0
4 8 1.0
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ÒýÓûØÌû:
4Â¥: Originally posted by wbf3ng at 2014-12-23 21:43:28
b3lypÊÇdftµÄÒ»ÖÖ£¬µ«ÌåϵÊǵçÖÐÐÔ£¬µçºÉ¶àÖØ¶ÈΪһ£¬Ã»µ¥µç×Ó£¬ËùÒÔ²»Ó¦ÔÚÇ°Ãæ¼Óu
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>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -153.943157825     A.U. after  129 cycles
             Convg  =    0.5969D-02             -V/T =  1.9891
KE= 1.556389325144D+02 PE=-5.693431664194D+02 EE= 1.552083299724D+02
Convergence failure -- run terminated.
Error termination via Lnk1e in e:\program files\g09w\l502.exe at Fri Dec 26 22:17:21 2014.
Job cpu time:  0 days  0 hours  1 minutes 32.0 seconds.
File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
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6Â¥2014-12-26 22:38:43
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oyezzy

Ìú³æ (СÓÐÃûÆø)

Convergence failure.
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2Â¥2014-12-23 10:14:12
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qchem

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3Â¥2014-12-23 17:25:36
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wbf3ng

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itbs: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2015-01-08 21:58:59
ÒýÓûØÌû:
3Â¥: Originally posted by qchem at 2014-12-23 17:25:36
°ÑUb3lypµÄuÈ¥µôÔÙÊÔÊÔ

b3lypÊÇdftµÄÒ»ÖÖ£¬µ«ÌåϵÊǵçÖÐÐÔ£¬µçºÉ¶àÖØ¶ÈΪһ£¬Ã»µ¥µç×Ó£¬ËùÒÔ²»Ó¦ÔÚÇ°Ãæ¼Óu

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4Â¥2014-12-23 21:43:28
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