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kuyedexiao

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[求助] 新手計算遇挫，請大蝦給與指點，謝謝

Entering Gaussian System, Link 0=g09
Input=TP-gai5.gjf
Output=TP-gai5.log
Initial command:
/home/zhcr/gaussian//g09/l1.exe "/home/zhcr/tmp/Gau-3710.inp" -scrdir="/home/zhcr/tmp/"
Entering Link 1 = /home/zhcr/gaussian//g09/l1.exe PID=    3711.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
         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 D.01,
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, T. Keith, 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, 2013.

******************************************
Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
            23-Jun-2015
******************************************
%chk=TP-gai5.chk
%mem=12000MB
%nprocshared=8
Will use up to 8 processors via shared memory.
----------------------------------------------------------------------
# opt cam-b3lyp/6-31g(d,p) geom=check guess=read integral=finegrid scf
=tight
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,29=2,38=1/1,3;
2/9=110,12=2,40=1/2;
3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,71=1,74=-40,75=-4,116=-2/1,2,3;
4/5=1/1;
5/5=2,32=2,38=6/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,14=-2,16=1,25=1,30=1,71=1,74=-40,75=-4/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,32=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Atom specifications unexpectedly found in input stream.
Error termination via Lnk1e in /home/zhcr/gaussian//g09/l101.exe at Tue Jun 23 15:35:21 2015.
Job cpu time:    0 days  0 hours  0 minutes  0.7 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

之前用的是# opt cam-b3lyp/6-31g(d,p) geom=connectivity scf=tight，由于實在是太漫長，就結(jié)束任務(wù)了。為什么現(xiàn)在的這種方法總是錯誤提示呢？怎么解決？？？

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1樓 2015-06-23 16:34:08

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kuyedexiao

木蟲 (正式寫手)

應(yīng)助: 2 (幼兒園)
金幣: 1999.5
散金: 110
紅花: 5
帖子: 511
在線: 181.1小時
蟲號: 1856891
注冊: 2012-06-12
性別: GG
專業(yè): 半導(dǎo)體材料

剛問了一位大神，已解決。方法，保留chk文件，把輸入文件gjf中，0 1 后面的所有，刪除，就可以了！

贊一下

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2樓2015-06-23 17:04:43

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