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秋思恰落花

金虫 (小有名气)

[求助] 求助MS，Gaussian 大神帮助看看：TS模拟计算失败……已有2人参与

求助MS，Gaussian 大神帮助看看，是操作不对呢还是哪里出了问题：
想按照文献里面那样模拟计算TS：H−Ge−[Ge−H*]+Al(CH3)3 → H−Ge−[Ge−Al(CH3)2*]+CH4。
可是每次提交计算任务都没多久就任务失败，操作过程和输入输出文件如下：
多谢大家帮忙看看啦~~~













结果如下：
Entering Gaussian System, Link 0=C:\G09W/g09.exe
Input=Ge-Ge_dimer_TMA-Ge-Al_CH3_2_CH4.ginf
Output=Ge-Ge_dimer_TMA-Ge-Al_CH3_2_CH4.gof
Initial command:
C:\G09W\l1.exe .\gxx.inp Ge-Ge_dimer_TMA-Ge-Al_CH3_2_CH4.gof /scrdir=.\ /exedir=C:\G09W
Entering Link 1 = C:\G09W\l1.exe PID=      9904.
  
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
            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 B.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, 2010.

******************************************
Gaussian 09:  IA32W-G09RevB.01 12-Aug-2010
                01-Jan-2016
******************************************
%NprocShared=8
Will use up to    8 processors via shared memory.
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枪下游魂

木虫 (著名写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
秋思恰落花: 金币+60, ★★★很有帮助, 太厉害了,真有用 2016-01-10 19:39:44
秋思恰落花: 金币+40, ★★★很有帮助, 都给你啦，这段时间多谢你的帮助，不过还有一些结果还在尝试运算中，多谢多谢~~ 2016-01-12 20:55:40
引用回帖:
9楼: Originally posted by 秋思恰落花 at 2016-01-04 19:18:09
嗯，我用的是MS调用Gaussian 09 来计算的，没有out和log文件啊……感觉是刚开始就出错了
新手刚接触Gaussian，想用文献里的试着算算，当做学习啦，可是计算不了，也没显示哪里不对（0.0可能是我看不出来），还望多 ...

你是32位的高斯？那你调用的内存和线程数都超过了32位高斯的限制，改成nprocshared=3和mem=1GB后再试试看
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10楼2016-01-05 07:39:12
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普通回帖

秋思恰落花

金虫 (小有名气)
附件
求助MS，Gaussian 大神帮助看看：TS模拟计算失败……
1反应物.png


求助MS，Gaussian 大神帮助看看：TS模拟计算失败……-1
2产物.png


求助MS，Gaussian 大神帮助看看：TS模拟计算失败……-2
3反应物-产物 原子匹配.png


求助MS，Gaussian 大神帮助看看：TS模拟计算失败……-3
4反应过程生成.png
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2楼2016-01-03 20:08:05
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秋思恰落花

金虫 (小有名气)
引用回帖:
2楼: Originally posted by 秋思恰落花 at 2016-01-03 20:08:05
附件

1反应物.png

2产物.png

3反应物-产物 原子匹配.png

4反应过程生成.png
...

仿照文献中的计算~~求助具体操作，或者帮帮忙看看哪里不对，多谢啦~
求助MS，Gaussian 大神帮助看看：TS模拟计算失败……-4
1.png
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3楼2016-01-03 20:14:14
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枪下游魂

木虫 (著名写手)
麻烦贴一下你的高斯输入输出文件。
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秋思恰落花
4楼2016-01-04 08:00:40
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秋思恰落花

金虫 (小有名气)
送红花一朵
引用回帖:
4楼: Originally posted by 枪下游魂 at 2016-01-04 08:00:40
麻烦贴一下你的高斯输入输出文件。

二楼的附件里面有，麻烦帮看看，谢谢啦，还需要什么文件或者说明的么？

发自小木虫IOS客户端
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5楼2016-01-04 11:42:49
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枪下游魂

木虫 (著名写手)
引用回帖:
5楼: Originally posted by 秋思恰落花 at 2016-01-04 11:42:49
二楼的附件里面有，麻烦帮看看，谢谢啦，还需要什么文件或者说明的么？
...

下不了，有log文件么？
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6楼2016-01-04 12:00:34
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xieruobing

木虫 (著名写手)

【答案】应助回帖

感谢参与，应助指数 +1
楼主用的是MS中调用Gaussian吧，可以把出错信息贴出来么？有out或者log文件么
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7楼2016-01-04 17:13:45
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秋思恰落花

金虫 (小有名气)
引用回帖:
6楼: Originally posted by 枪下游魂 at 2016-01-04 12:00:34
下不了，有log文件么？...

没有log文件……是因为少了这个么？
我这边就有这几个文件，新手刚开始接触这个，还需要什么操作设置的么，还望不吝赐教~~多谢啦

ginf文件：

%chk=Ge-Ge_dimer_TMA-Ge-Al_CH3_2_CH4.chk
%Mem=8192MB
#p RHF/B3LYP/Integral(Grid=UltraFine)/STO-3G
SCF=(CDIIS,MaxCycle=65)
OPT=(QST2)
GEOM(PrintInputOrient)
Density Frequency Prop Pop(Regular,NPA)

Ge-Ge dimer+TMA-Ge-Al(CH3)2+CH4 TS Search

0 1
Si -1.919763 3.405440 -2.032111
Si 0.049352 2.914731 -0.865394
Si -0.194849 3.264091 1.433269
Si 0.450154 0.613419 -0.781120
Si -3.734330 2.224745 -1.140237
Si -3.951553 2.578445 1.160337
Si -3.311842 -0.072687 -1.049224
Ge -1.448450 -0.165577 0.444792
Ge -1.896688 1.679510 1.987164
H -1.740791 3.017461 -3.511689
H -2.202246 4.915838 -1.931716
H 1.240987 3.696109 -1.449901
H -0.567430 4.706051 1.826904
H 1.126160 2.849058 2.105899
H 1.716244 0.406508 0.070756
H 0.611456 -0.068611 -2.153104
H -5.028156 2.552600 -1.908443
H -5.123094 1.708008 1.652041
H -4.168060 4.048222 1.565358
H -4.530819 -0.740089 -0.387017
H -3.018792 -0.726221 -2.413293
H -1.954829 1.376354 3.546666
H -1.223806 -1.620851 1.044389
C 2.967291 -3.309761 -4.505847
Al 2.301251 -4.925138 -5.199753
C 1.330520 -4.909459 -6.809656
H 3.070015 -2.548213 -5.346639
H 2.246135 -2.909863 -3.716914
H 3.986752 -3.491741 -4.030569
H 1.598981 -3.976754 -7.406283
H 0.214123 -4.904657 -6.578815
H 1.588607 -5.838396 -7.418908
C 2.939791 -6.557496 -4.519952
H 3.016229 -7.317035 -5.366115
H 2.218920 -6.945357 -3.725130
H 3.967937 -6.400277 -4.055742

Product

0 1
Si -2.084358 3.744732 -1.500618
Si 0.084183 3.052740 -0.956194
Si 0.198031 2.178156 1.207585
Si 0.677062 1.100377 -2.097246
Si -3.623837 2.010056 -1.182821
Si -3.498777 1.141429 0.982129
Si -3.001029 0.065642 -2.320100
Ge -0.926349 -0.459715 -1.260764
Ge -1.264908 0.297464 1.035160
H -2.119674 4.180056 -2.977199
H -2.472916 4.937355 -0.607391
H 1.093632 4.193775 -1.180216
H -0.216624 3.157814 2.320867
H 1.640273 1.686273 1.430164
H 2.081069 0.693148 -1.612945
H 0.651597 1.214123 -3.632749
H -5.048440 2.467648 -1.546909
H -4.490404 -0.033842 1.062921
H -3.776466 2.160149 2.102895
H -4.038045 -1.020157 -1.978046
H -2.868640 0.224794 -3.846054
H -1.044860 -0.749314 2.211130
H 2.692004 -1.645141 -1.606364
C 2.835315 -2.002019 -2.679287
Al -0.261946 -2.669086 -1.554339
C -0.286526 -3.440325 -3.266909
H 3.915629 -1.826666 -2.999488
H 2.134476 -1.421676 -3.366228
H 2.593448 -3.114081 -2.744477
H -0.159780 -2.623736 -4.051578
H -1.277165 -3.978326 -3.429845
H 0.571685 -4.186802 -3.351510
C 0.499762 -3.605703 -0.115841
H 1.251782 -4.360397 -0.520351
H -0.322485 -4.153177 0.451861
H 1.026891 -2.876115 0.583245
求助MS，Gaussian 大神帮助看看：TS模拟计算失败……-5
1.png
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8楼2016-01-04 19:07:32
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秋思恰落花

金虫 (小有名气)
引用回帖:
7楼: Originally posted by xieruobing at 2016-01-04 17:13:45
楼主用的是MS中调用Gaussian吧，可以把出错信息贴出来么？有out或者log文件么

嗯，我用的是MS调用Gaussian 09 来计算的，没有out和log文件啊……感觉是刚开始就出错了
新手刚接触Gaussian，想用文献里的试着算算，当做学习啦，可是计算不了，也没显示哪里不对（0.0可能是我看不出来），还望多多指教~~多谢啦~~

错误信息，是这个吗，：

Entering Gaussian System, Link 0=C:\G09W/g09.exe
Input=Ge-Gedimer_TMA-Ge-Al_CH3_2_CH4.ginf
Output=Ge-Gedimer_TMA-Ge-Al_CH3_2_CH4.gof
Initial command:
C:\G09W\l1.exe .\gxx.inp Ge-Gedimer_TMA-Ge-Al_CH3_2_CH4.gof /scrdir=.\ /exedir=C:\G09W
Entering Link 1 = C:\G09W\l1.exe PID=      7028.
  
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
            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 B.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, 2010.

******************************************
Gaussian 09:  IA32W-G09RevB.01 12-Aug-2010
                04-Aug-2009
******************************************
%NprocShared=8
Will use up to    8 processors via shared memory.
求助MS，Gaussian 大神帮助看看：TS模拟计算失败……-6
弹错.png


求助MS，Gaussian 大神帮助看看：TS模拟计算失败……-7
错误.png
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