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skeeterhuang

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[求助] 求助：關(guān)于chem3d調(diào)用gaussian09

我在chem3d中調(diào)用gaussian →mininize (energy/geometry)，但是出現(xiàn)下面錯誤提示，求大神幫助啊~

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
--------------------------------------------

輸出文件如下：
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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2013-06-04 22:41:32, 3.98 K

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1樓 2013-06-04 22:44:13

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stalart

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【答案】應(yīng)助回帖

你試一下03行不行，先排除版本不兼容的問題。

贊一下

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4樓2013-06-05 10:38:51

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stalart

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【答案】應(yīng)助回帖

★
感謝參與，應(yīng)助指數(shù) +1
gmy1990: 金幣+1 2013-06-05 03:38:28

不是你畫的分子有問題吧？從out文件看連分子結(jié)構(gòu)都沒有讀入就死掉了。

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2樓2013-06-04 23:37:03

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skeeterhuang

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引用回帖:

2樓: Originally posted by stalart at 2013-06-04 23:37:03
不是你畫的分子有問題吧？從out文件看連分子結(jié)構(gòu)都沒有讀入就死掉了。

應(yīng)該沒有問題，我就用H2O試的

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3樓2013-06-05 10:02:57

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skeeterhuang

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引用回帖:

4樓: Originally posted by stalart at 2013-06-05 10:38:51
你試一下03行不行，先排除版本不兼容的問題。

我用的是chem3d是12.0的，gaussian我沒有03的。。。

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5樓2013-06-05 10:56:11

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