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Captain-Jack木虫 (著名写手)
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[求助]
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我要对一个物质进行共振拉曼的计算，在进行优化和频率计算之后就对其进行共振拉曼计算，输出文件如下：%chk=F:\hbf\calculation\2-Mercaptopyrimidone\0911\091-danti-OPT+FRE.chk # freq=raman cphf=rdfreq rb3lyp/6-311g(d,p) Title Card Required 0 1 C 0.44271400 -0.00813100 -0.00023500 N -0.14276600 1.19300200 -0.00004300 C -1.47742800 1.18658900 -0.00019500 C -2.22093300 0.01136400 0.00028400 C -1.49443000 -1.17540400 0.00010400 N -0.16167000 -1.19891000 -0.00042900 H -1.95992900 2.15999800 -0.00003900 H -3.30278400 0.01975900 0.00049200 H -1.99050600 -2.14196800 0.00054400 S 2.21880800 -0.08352900 0.00014600 H 2.38381700 1.25352300 0.00022200 但是高斯计算的结果总是L101的错误，求高手指点！输出文件如下： Entering Link 1 = C:\G09W\l1.exe PID= 3844. 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 13-Sep-2011 ****************************************** %chk=F:\hbf\calculation\2-Mercaptopyrimidone\0911\091-danti-OPT+FRE.chk ------------------------------------------- # freq=raman cphf=rdfreq rb3lyp/6-311g(d,p) ------------------------------------------- 1/10=4,30=1,38=1,83=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,49=1,72=3,74=2/2; 11/6=3,8=1,9=11,15=111,16=1,74=2/1,2,10; 10/6=1,49=1,74=2/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44271 -0.00813 -0.00024 N -0.14277 1.193 -0.00004 C -1.47743 1.18659 -0.0002 C -2.22093 0.01136 0.00028 C -1.49443 -1.1754 0.0001 N -0.16167 -1.19891 -0.00043 H -1.95993 2.16 -0.00004 H -3.30278 0.01976 0.00049 H -1.99051 -2.14197 0.00054 S 2.21881 -0.08353 0.00015 H 2.38382 1.25352 0.00022 CPHF=RdFreq but no frequencies in input. Error termination via Lnk1e in C:\G09W\l101.exe at Tue Sep 13 13:07:38 2011. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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yangfan0818
金虫 (小有名气)
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【答案】应助回帖
★ ★ ★ ★
Captain-Jack(金币+4): 谢谢帮助，不懂的话我再请教你哈 2011-09-13 16:16:24
Captain-Jack(金币+1): 这错误提示的是输入文件中没有频率，那我怎么把频率加进去呢？ 2011-09-13 16:23:36
gmy1990(金币+2): 2011-09-13 22:00:36
gmy1990(金币+2): 2011-09-13 22:00:36
Captain-Jack(金币+4): 谢谢帮助，不懂的话我再请教你哈 2011-09-13 16:16:24
Captain-Jack(金币+1): 这错误提示的是输入文件中没有频率，那我怎么把频率加进去呢？ 2011-09-13 16:23:36
gmy1990(金币+2): 2011-09-13 22:00:36
gmy1990(金币+2): 2011-09-13 22:00:36
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2楼2011-09-13 14:39:52
yongma2008
木虫 (著名写手)
论文？苦！主。
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3楼2011-09-13 21:34:05
yangfan0818
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4楼2011-09-14 16:24:16
