| 查看: 1550 | 回复: 5 | |||
[求助]
分子优化总是出错，请大家帮忙
|
|
我用高斯优化一个有机分子但是run一会就stop，急求帮助，先谢谢大家 输入文件如下 %chk=cyanine.chk %nprocshared=8 %rwf=1.rwf %mem=2000MW # opt b3lyp/3-21g* geom=connectivity pop=reg test cyanine -1 1 N 0 -4.720453 -4.120573 0.182235 C 0 -3.827670 -3.065976 0.144572 C 0 -4.585020 -1.738038 0.117240 C 0 -6.004544 -2.289498 0.145707 C 0 -7.170977 -1.524607 0.135699 C 0 -8.419267 -2.157148 0.162723 C 0 -8.476485 -3.555548 0.202356 C 0 -7.312998 -4.328973 0.213459 C 0 -6.067841 -3.692569 0.184391 C 0 -4.250362 -5.522014 0.202592 C 0 -4.357472 -0.892019 1.379703 C 0 -4.382289 -0.954988 -1.189091 S 0 -9.957700 -1.200960 0.149999 O 0 -10.611856 -1.544380 1.405011 O 0 -10.675585 -1.674723 -1.025220 O 0 -9.586367 0.203571 0.064244 C 0 3.437735 2.288000 -0.032231 C 0 2.725418 3.642977 -0.115429 C 0 3.936503 4.553584 -0.153769 N 0 4.807179 2.484652 -0.033908 C 0 5.156164 3.861124 -0.105370 C 0 6.353420 4.585419 -0.135017 C 0 6.312333 5.979245 -0.215520 C 0 5.094917 6.670367 -0.266139 C 0 3.899176 5.945942 -0.233601 C 0 1.882705 3.928023 1.137442 C 0 1.907544 3.788607 -1.408182 C 0 5.768718 1.369041 0.008037 S 0 5.097144 8.478500 -0.374326 O 0 3.706086 8.905250 -0.402018 O 0 5.809632 8.770733 -1.610421 O 0 5.806156 8.917143 0.819729 C 0 2.661991 1.133539 0.020117 C 0 3.033220 -0.240250 0.108538 C 0 2.180185 -1.349761 0.114013 C 0 0.769098 -1.259276 0.055358 C 0 -0.077258 -2.392457 0.050097 C 0 -1.464563 -2.187518 0.079708 C 0 -2.444398 -3.219665 0.130645 C 0 -5.231107 -6.697822 0.214974 C 0 7.283020 1.589979 -0.056756 C 0 0.529899 -3.776774 0.012312 C 0 1.953427 -3.753801 -0.554005 C 0 2.806940 -2.726501 0.192603 H 0 -7.094701 -0.427507 0.106291 H 0 -9.452747 -4.067898 0.225587 H 0 -7.426095 -5.418444 0.245034 H 0 -3.606882 -5.676626 -0.698705 H 0 -3.606719 -5.650953 1.107633 H 0 -5.024587 -0.001101 1.395928 H 0 -3.320005 -0.505727 1.460215 H 0 -4.562730 -1.483881 2.300917 H 0 -5.051062 -0.066433 -1.236433 H 0 -4.603420 -1.591597 -2.076102 H 0 -3.347405 -0.571594 -1.307464 H 0 7.340502 4.111763 -0.098028 H 0 7.263639 6.536504 -0.239775 H 0 2.925090 6.455990 -0.272110 H 0 1.464699 4.959584 1.118461 H 0 1.018398 3.232717 1.223727 H 0 2.492562 3.826953 2.064154 H 0 1.493535 4.816717 -1.511925 H 0 2.534326 3.583808 -2.306010 H 0 1.041348 3.090882 -1.433781 H 0 5.539127 0.704605 -0.860990 H 0 5.593173 0.816963 0.963718 H 0 1.581243 1.332088 -0.020141 H 0 4.096769 -0.494913 0.177160 H 0 0.288714 -0.270265 0.040560 H 0 -1.812205 -1.145866 0.077679 H 0 -2.055708 -4.246204 0.165465 H 0 -4.681307 -7.668003 0.217319 H 0 -5.860081 -6.697097 1.133732 H 0 -5.871696 -6.706258 -0.695856 H 0 7.822165 0.613845 -0.038811 H 0 7.654314 2.159137 0.825233 H 0 7.585352 2.092847 -1.003286 H 0 0.533734 -4.187159 1.049525 H 0 -0.066194 -4.460735 -0.635532 H 0 1.922238 -3.486869 -1.638345 H 0 2.413368 -4.768255 -0.477372 H 0 3.832516 -2.731867 -0.246318 H 0 2.898864 -3.009566 1.267644 stop后的log文件如下 Entering Gaussian System, Link 0=/home_soft/soft/x86_64/apps/Chem/Gaussian03/g03/g03 Input=cyanine4.gjf Output=cyanine4.log Initial command: /home_soft/soft/x86_64/apps/Chem/Gaussian03/g03/l1.exe /pbs/cn35/pub08/z07-8823/Gau-4441.inp -scrdir=/pbs/cn35/pub08/z07-8823/ Entering Link 1 = /home_soft/soft/x86_64/apps/Chem/Gaussian03/g03/l1.exe PID= 4449. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 23-Sep-2011 ****************************************** %chk=cyanine.chk %nprocshared=8 Will use up to 8 processors via shared memory. %rwf=1.rwf %mem=2000MW ------------------------------------------------- # opt b3lyp/3-21g* geom=connectivity pop=reg test ------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/19=2,28=1/1; 99/9=1/99; ------- cyanine ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N 0 -4.72045 -4.12057 0.18224 C 0 -3.82767 -3.06598 0.14457 C 0 -4.58502 -1.73804 0.11724 C 0 -6.00454 -2.2895 0.14571 C 0 -7.17098 -1.52461 0.1357 C 0 -8.41927 -2.15715 0.16272 C 0 -8.47649 -3.55555 0.20236 C 0 -7.313 -4.32897 0.21346 C 0 -6.06784 -3.69257 0.18439 C 0 -4.25036 -5.52201 0.20259 C 0 -4.35747 -0.89202 1.3797 C 0 -4.38229 -0.95499 -1.18909 S 0 -9.9577 -1.20096 0.15 O 0 -10.61186 -1.54438 1.40501 O 0 -10.67558 -1.67472 -1.02522 O 0 -9.58637 0.20357 0.06424 C 0 3.43773 2.288 -0.03223 C 0 2.72542 3.64298 -0.11543 C 0 3.9365 4.55358 -0.15377 N 0 4.80718 2.48465 -0.03391 C 0 5.15616 3.86112 -0.10537 C 0 6.35342 4.58542 -0.13502 C 0 6.31233 5.97925 -0.21552 C 0 5.09492 6.67037 -0.26614 C 0 3.89918 5.94594 -0.2336 C 0 1.88271 3.92802 1.13744 C 0 1.90754 3.78861 -1.40818 C 0 5.76872 1.36904 0.00804 S 0 5.09714 8.4785 -0.37433 O 0 3.70609 8.90525 -0.40202 O 0 5.80963 8.77073 -1.61042 O 0 5.80616 8.91714 0.81973 C 0 2.66199 1.13354 0.02012 C 0 3.03322 -0.24025 0.10854 C 0 2.18019 -1.34976 0.11401 C 0 0.7691 -1.25928 0.05536 C 0 -0.07726 -2.39246 0.0501 C 0 -1.46456 -2.18752 0.07971 C 0 -2.4444 -3.21966 0.13065 C 0 -5.23111 -6.69782 0.21497 C 0 7.28302 1.58998 -0.05676 C 0 0.5299 -3.77677 0.01231 C 0 1.95343 -3.7538 -0.55401 C 0 2.80694 -2.7265 0.1926 H 0 -7.0947 -0.42751 0.10629 H 0 -9.45275 -4.0679 0.22559 H 0 -7.4261 -5.41844 0.24503 H 0 -3.60688 -5.67663 -0.69871 H 0 -3.60672 -5.65095 1.10763 H 0 -5.02459 -0.0011 1.39593 H 0 -3.32001 -0.50573 1.46022 H 0 -4.56273 -1.48388 2.30092 H 0 -5.05106 -0.06643 -1.23643 H 0 -4.60342 -1.5916 -2.0761 H 0 -3.34741 -0.57159 -1.30746 H 0 7.3405 4.11176 -0.09803 H 0 7.26364 6.5365 -0.23978 H 0 2.92509 6.45599 -0.27211 H 0 1.4647 4.95958 1.11846 H 0 1.0184 3.23272 1.22373 H 0 2.49256 3.82695 2.06415 H 0 1.49354 4.81672 -1.51193 H 0 2.53433 3.58381 -2.30601 H 0 1.04135 3.09088 -1.43378 H 0 5.53913 0.70461 -0.86099 H 0 5.59317 0.81696 0.96372 H 0 1.58124 1.33209 -0.02014 H 0 4.09677 -0.49491 0.17716 H 0 0.28871 -0.27027 0.04056 H 0 -1.81221 -1.14587 0.07768 H 0 -2.05571 -4.2462 0.16547 H 0 -4.68131 -7.668 0.21732 H 0 -5.86008 -6.6971 1.13373 H 0 -5.8717 -6.70626 -0.69586 H 0 7.82217 0.61385 -0.03881 H 0 7.65431 2.15914 0.82523 H 0 7.58535 2.09285 -1.00329 H 0 0.53373 -4.18716 1.04953 H 0 -0.06619 -4.46074 -0.63553 H 0 1.92224 -3.48687 -1.63835 H 0 2.41337 -4.76825 -0.47737 H 0 3.83252 -2.73187 -0.24632 H 0 2.89886 -3.00957 1.26764 End of file reading connectivity. Error termination via Lnk1e in /home_soft/soft/x86_64/apps/Chem/Gaussian03/g03/l101.exe at Fri Sep 23 15:01:38 2011. Job cpu time: 0 days 0 hours 0 minutes 18.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
回复此楼» 收录本帖的淘帖专辑推荐
 lywiailyw |
» 本帖已获得的红花（最新10朵）
smalldog» 猜你喜欢
湖北文理学院材料与化工专硕还有调剂名额，欢迎大家推荐考生！
已经有1人回复
-
厦门大学侯旭团队招聘青年教师、博士后及博硕士研究生
已经有2人回复
-
物理化学论文润色/翻译怎么收费?
已经有83人回复
-
哈工大深圳 表界面物理化学方向（胶体与界面，光谱探测研究） 博士招生
已经有0人回复
-
元素硫的化合价和氧化态
已经有1人回复
-
江苏科技大学2026年招聘启事
已经有1人回复
-
International Journal of Nanoscience属于中科院4区吗？
已经有0人回复
-
微纳hub，微纳加工的宝库
已经有0人回复
-
微纳加工里的 lift-off 工艺
已经有0人回复
-
澳大利亚南昆士兰大学量子点课题组招收博士生
已经有0人回复
-
香港中文大学（深圳）2026年招聘公告
已经有0人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- 分子在表面优化时出错，请教各位
已经有7人回复
- RNA 提取的一些问题，请大家帮忙回答
已经有13人回复
- 大家帮忙看看问题在哪
已经有6人回复
- 大家帮忙看看VMD安装过程中出现的问题！~
已经有8人回复
- 聚氨酯固化剂和丙烯酸酯单体聚合，总是凝胶，大伙帮忙分析分析。
已经有17人回复
- 【求助】用DFT-D算法不能优化分子的几何结构啊，不知道哪里出错了呢
已经有5人回复
- 【求助】用MS计算分子的分子尺寸，请大家帮忙，挺急的！谢谢！
已经有5人回复
- 【求助/交流】qPCR问题求助，请大家帮帮忙，谢谢
已经有5人回复
- 【求助】ccsd/aug-cc-pvdz小分子做优化，在L913出错怎么解决？
已经有6人回复
- 【求助/交流】大家帮忙看看我这个筛退火温度的图，总是拖带
已经有4人回复
- 【求助】聚碳酸酯二醇PCDL合成的问题！！！！大家帮帮忙啊
已经有5人回复
quantumor
金虫 (著名写手)
快乐兔子
- 应助: 13 (小学生)
- 金币: 8506.3
- 散金: 10
- 红花: 14
- 帖子: 1898
- 在线: 215.9小时
- 虫号: 630331
- 注册: 2008-10-19
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
2楼2011-09-24 08:19:49
vigaryang
木虫 (正式写手)
- 应助: 16 (小学生)
- 金币: 3466.3
- 散金: 677
- 红花: 6
- 帖子: 471
- 在线: 495.7小时
- 虫号: 227097
- 注册: 2006-03-23
- 性别: GG
- 专业: 应用化学
3楼2011-09-25 16:56:10
4楼2011-09-28 09:32:50
5楼2011-10-30 21:11:41
6楼2012-03-20 10:07:37
