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lorna639

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专业: 理论和计算化学

[交流] 【求助】请问我用MPWB1K优化C6H5N,为何进行不下去啊？急求

输入文件为
#P MPWB1K/6-31G** OPT FREQ

No title specified

0 2
C
C,1,R2
N,1,R3,2,A3
H,1,R4,2,A4,3,180.,0
C,2,R5,1,A5,3,0.,0
C,3,R6,1,A6,2,0.,0
H,2,R7,1,A7,3,180.,0
C,5,R8,2,A8,1,0.,0
H,5,R9,2,A9,1,180.,0
H,6,R10,3,A10,1,180.,0
H,8,R11,5,A11,2,180.,0
   Variables:
R2=1.34272112
R3=1.26491146
R4=1.10320714
R5=1.34182152
R6=1.26416613
R7=1.10338117
R8=1.34281235
R9=1.10414673
R10=1.10282773
R11=1.10335216
A3=123.5951757
A4=120.76061295
A5=118.12652261
A6=118.39165807
A7=120.88204513
A8=118.17565395
A9=120.93848762
A10=115.71281458
A11=120.94151233

输出为：
Entering Link 1 = d:\program files\G03W\l1.exe PID=    2416.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
               All Rights Reserved.

This is the Gaussian(R) 03 program.  It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 03, Revision D.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,
V. Bakken, 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., Wallingford CT, 2004.

******************************************
Gaussian 03:  IA32W-G03RevD.01 13-Oct-2005
            13-Mar-2009
******************************************
--------------------------
#P MPWB1K/6-31G** OPT FREQ
--------------------------
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
#P MPWB1K/6-31G** OPT FREQ
'
Last state="GCL"
TCursr= 1020 LCursr= 3
Error termination via Lnk1e in d:\program files\G03W\l1.exe at Fri Mar 13 13:22:18 2009.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    1 Scr=    1

麻烦各位了，谢谢

[ Last edited by lei0736 on 2009-3-13 at 15:38 ]

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