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Hansongtao

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%chk=D:\Doctor_Paper\Calculation3\Banrutang\hao\Banrutang_C1H.chk
# ub3lyp/6-31g

[No Title]

0 2
C                 -0.22809600   -1.31655800   -0.28031600
C                  1.20786000   -0.84839900   -0.56487400
C                  1.56914300    0.34190100    0.34453300
C                  0.46043800    1.33159500    0.38896000
O                 -0.85908000    1.03106100    0.27640500
C                 -1.20604500   -0.15387700   -0.46852700
O                  0.71456000    2.60689700    0.00180100
H                  1.73060600   -0.02808000    1.40032100
O                  2.78514600    0.86901200   -0.15723900
O                  2.05209700   -1.95294700   -0.29044500
H                  1.31316300   -0.54598200   -1.64302000
H                 -0.49183800   -2.13567700   -1.00949100
O                 -0.36404200   -1.81336600    1.03917600
C                 -2.61196600   -0.53261000    0.00858800
H                 -1.22026800    0.13711900   -1.55620100
O                 -3.54241300    0.47850500   -0.30971600
H                 -0.11712600    3.10710300    0.03569700
H                  2.87342800    1.77253000    0.17399800
H                  2.96069500   -1.63546300   -0.38199400
H                  0.35640800   -2.44569100    1.17258700
H                 -2.59354100   -0.73223400    1.11248700
H                 -2.96163800   -1.44362800   -0.54489500
H                 -3.28804400    1.26439500    0.19047800

Êä³öÎļþÈçÏÂ
Cite this work as:
Gaussian 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
                  15-Jun-2010
*********************************************
%chk=D:\Doctor_Paper\Calculation3\Banrutang\hao\Banrutang_C1H.chk
Default route:  MaxDisk=2000MB
-------------------------
# ub3lyp/6-31g [No Title]
-------------------------
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
# UB3LYP/6-31G [NO TITLE]               
                '
Last state="GCL"
TCursr= 1018 LCursr=   15
Error termination via Lnk1e in e:\Gaussian03\l1.exe at Tue Jun 15 09:07:47 2010.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=      7 Int=      0 D2E=      0 Chk=      5 Scr=      1
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heyo_123

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Originally posted by Hansongtao at 2010-06-15 09:19:01:
ÎÒ½«ÓÅ»¯ºÃµÄ½á¹¹×ö³ÉÊäÈëÎļþ£¬¼ÆËã°ëÈéÌǵĵ¥µãÄÜ£¬¸ÕÒ»ÔËÐоͱ§´í£º
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4Â¥2010-06-15 13:49:33
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