| 查看: 3146 | 回复: 4 | |||
skeeterhuang铁虫 (初入文坛)
|
[求助]
求助：关于chem3d调用gaussian09
|
|
我在chem3d中调用gaussian →mininize (energy/geometry)，但是出现下面错误提示，求大神帮助啊~ 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 -------------------------------------------- 输出文件如下： 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; |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : Untitled-1.out
2013-06-04 22:41:32, 3.98 K
» 猜你喜欢
中科院深圳先进技术研究院成会明院士/唐永炳杰青团队拟招聘博士后若干名。
已经有14人回复
-
考研调剂
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有247人回复
-
304求调剂
已经有1人回复
-
大连工业大学杰青/长江团队招收储能电池方向博士
已经有16人回复
-
0856求调剂285
已经有10人回复
-
高效微纳米储能材料与产业化推进实验室 苏州 招收硕士研究生（含调剂）
已经有0人回复
-
硅碳半电池循环异常失效
已经有1人回复
-
26年储能、电池方向博士申请
已经有0人回复
-
吉林大学物理化学专业招生考核制博士
已经有9人回复
-
吉林大学物理化学专业招生2026级考核制博士
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- Gaussian09 溶剂化发射光谱的例子第3步出错
已经有10人回复
- gaussian09 linux安装问题
已经有5人回复
- gaussian 09 做好输入文件后总是关联不上，总说找不到文件，请高手指点！
已经有16人回复
- Linux Gaussian09 无法安装。。求高人指点
已经有10人回复
- 【求助】求助Gaussian09使用手册（中文）
已经有3人回复
- 【求助】gaussian09 错误
已经有6人回复
- 【求助】Gaussian09使用帮助
已经有12人回复
- 【求助】Gaussian09作业中断，可否接着断点继续计算？
已经有11人回复
- 【求助】求助一个关于chem 3D的问题
已经有9人回复
- 【求助】大热天，linux-gaussian 09安装失败,解压提示：error,data integrity,
已经有4人回复
- 【求助】【求助】请问Chem3D怎么计算分子直径及分子体积？
已经有12人回复
- 【求助】Linux下gaussian09安装问题请教
已经有6人回复
- 【求助】Gaussview可以直接导入Chem3D保存的Gauss/Gif文件吗？
已经有7人回复
- 【求助】Gaussian09 优化激发态出错
已经有8人回复
stalart
木虫 (正式写手)
- 应助: 284 (大学生)
- 金币: 1541.4
- 红花: 9
- 帖子: 488
- 在线: 129小时
- 虫号: 1986267
- 注册: 2012-09-09
- 专业: 理论和计算化学
2楼2013-06-04 23:37:03
skeeterhuang
铁虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 0.5
- 帖子: 48
- 在线: 57.5小时
- 虫号: 1040317
- 注册: 2010-06-11
- 性别: MM
- 专业: 环境微生物学
3楼2013-06-05 10:02:57
stalart
木虫 (正式写手)
- 应助: 284 (大学生)
- 金币: 1541.4
- 红花: 9
- 帖子: 488
- 在线: 129小时
- 虫号: 1986267
- 注册: 2012-09-09
- 专业: 理论和计算化学
4楼2013-06-05 10:38:51
skeeterhuang
铁虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 0.5
- 帖子: 48
- 在线: 57.5小时
- 虫号: 1040317
- 注册: 2010-06-11
- 性别: MM
- 专业: 环境微生物学
5楼2013-06-05 10:56:11
5