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skeeterhuang

铁虫 (初入文坛)

[求助] 求助:关于chem3d调用gaussian09

我在chem3d中调用gaussian →mininize (energy/geometry),但是出现下面错误提示,求大神帮助啊~

chem3d提示:
----------- Gaussian Interface ------------
Model: Untitled-1

1) Gaussian Job: # RHF/6-31G Opt Test
error: An error has occurred during the Gaussian calculation. Please see the Gaussian output file for more information: E:\min\paper\2013e\flavone qsar\mocule\gaussian\Untitled-1.out
--------------------------------------------

输出文件如下:
Entering Link 1 = C:\G09W\l1.exe PID=      4668.
  
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
                  All Rights Reserved.
  
This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

******************************************
Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                04-Jun-2013
******************************************
%Chk=Untitled-1.chk
--------------------
# RHF/6-31G Opt Test
--------------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
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stalart

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【答案】应助回帖


感谢参与,应助指数 +1
gmy1990: 金币+1 2013-06-05 03:38:28
不是你画的分子有问题吧?从out文件看连分子结构都没有读入就死掉了。
2楼2013-06-04 23:37:03
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skeeterhuang

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引用回帖:
2楼: Originally posted by stalart at 2013-06-04 23:37:03
不是你画的分子有问题吧?从out文件看连分子结构都没有读入就死掉了。

应该没有问题,我就用H2O试的
3楼2013-06-05 10:02:57
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stalart

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【答案】应助回帖

你试一下03行不行,先排除版本不兼容的问题。
4楼2013-06-05 10:38:51
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skeeterhuang

铁虫 (初入文坛)

引用回帖:
4楼: Originally posted by stalart at 2013-06-05 10:38:51
你试一下03行不行,先排除版本不兼容的问题。

我用的是chem3d是12.0的,gaussian我没有03的。。。
5楼2013-06-05 10:56:11
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