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pwzhou
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4Â¥2011-07-25 16:32:50
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 7551.4
- É¢½ð: 13
- ºì»¨: 14
- Ìû×Ó: 412
- ÔÚÏß: 316.9Сʱ
- ³æºÅ: 56225
- ×¢²á: 2005-01-07
- ÐÔ±ð: GG
- רҵ: »¯Ñ§¶¯Á¦Ñ§
2Â¥2011-07-25 14:41:08
gujing136
½û³æ (ÎÄ̳¾«Ó¢)
- Ó¦Öú: 149 (¸ßÖÐÉú)
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3Â¥2011-07-25 15:18:48
gujing136
½û³æ (ÎÄ̳¾«Ó¢)
- Ó¦Öú: 149 (¸ßÖÐÉú)
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- ½ð±Ò: 231.8
- É¢½ð: 6023
- ºì»¨: 148
- ɳ·¢: 5
- Ìû×Ó: 12204
- ÔÚÏß: 552Сʱ
- ³æºÅ: 1027876
- ×¢²á: 2010-05-25
- רҵ: ÎïÀíÎÞ»ú»¯Ñ§
|
´óÏÀºÃ¡¡ Õâ¸öÊÇÊäÈëÎļþµÄ¿ªÍ· %chk=chla-jifatai-TDb3lyp-6-311g++2d2p-20110723 %mem=1024mb %nprocl=4 %nproc=2 # b3lyp/6-311++g(2d,2p) TD(root=1,triplets,NStates=10) ±¨´íµÄºóÃæÊÇ The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1418.98892347 A.U. after 16 cycles Convg = 0.6409D-08 -V/T = 2.0039 ExpMin= 1.46D-02 ExpMax= 4.39D+04 ExpMxC= 1.51D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 35 965 NBasis= 978 NAE= 104 NBE= 104 NFC= 34 NFV= 0 NROrb= 931 NOA= 70 NOB= 70 NVA= 861 NVB= 861 **** Warning!!: The largest alpha MO coefficient is 0.12685400D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89347157D-01 failed to open execfile ²»ÖªµÀ´óÏÀÄÜ·ñ¸øÐ¡µÜÒ»¸öÖ¸µ¼£¿£¿Ð»Ð»´óÏÀ¡¡ |

5Â¥2011-07-25 16:55:34














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