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.
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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. |