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chenhua_jsu铜虫 (小有名气)
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[求助]
分子优化总是出错，请大家帮忙 已有6人参与
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Entering Gaussian System, Link 0=g09 Input=1.gjf Output=1.log Initial command: /public/software/g09/l1.exe /tmp/g09/Gau-5815.inp -scrdir=/tmp/g09/ Entering Link 1 = /public/software/g09/l1.exe PID= 5816. 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: AM64L-G09RevB.01 12-Aug-2010 18-Dec-2013 ****************************************** %chk=1.chk ----------------------------------------------------------------- # opt b3lyp/6-31+g(d) scrf=(cpcm,solvent=water) geom=connectivity ----------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2101,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/14=-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; ---------------------------- Untitled ACS Document 1996-1 ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -8.91163 1.5971 -1.69574 C -9.40885 0.34374 -1.46622 C -8.44269 -0.85429 -1.35001 C -7.12941 -0.59821 -1.47883 C -6.57549 0.73426 -1.8067 C -7.38863 1.8114 -1.88393 N -6.02034 -1.45895 -1.32285 C -4.91821 -0.77638 -1.50064 C -5.02835 0.73059 -2.0396 C -3.55563 -1.43439 -1.18251 C -2.38129 -0.75139 -1.2608 C -1.08422 -1.49974 -0.87365 C -6.09599 -2.89021 -0.98512 C -1.2008 -2.99865 -0.51246 C 0.10758 -3.73092 -0.86339 C 1.23785 -3.1374 -0.01647 C 1.36082 -1.64274 -0.32054 C 0.12839 -0.86811 -0.84807 C 2.53829 -1.02716 -0.0998 C 3.75017 -1.84913 0.38078 C 4.19624 -2.42503 1.52667 N 5.47801 -3.10532 1.55288 C 5.80914 -2.93246 2.91128 C 4.73436 -2.58751 3.61367 C 7.19742 -3.08746 3.53924 C 7.32792 -2.89182 4.87423 C 6.08918 -2.51618 5.72136 C 4.87064 -2.36976 5.13087 C 6.47318 -2.54129 0.62985 C 2.61882 0.48193 -0.30283 C 1.38856 1.21442 -0.86394 O 0.22924 0.49042 -1.32226 C 3.74482 1.16963 0.01174 C 3.76893 2.70173 -0.13077 C 2.66694 3.35501 -0.56818 C 1.39704 2.56616 -0.94708 C 2.55617 -1.25688 2.2227 O 2.68476 4.7784 -0.68002 H -9.57793 2.43264 -1.74906 H -10.46349 0.19356 -1.36295 H -8.80212 -1.84651 -1.17065 H -6.99137 2.78743 -2.07568 H -3.5347 -2.46264 -0.88467 H -2.35894 0.27408 -1.57021 H -5.26594 -3.40432 -1.42286 H -1.3898 -3.10224 0.53315 H -2.00897 -3.42533 -1.0673 H 0.00726 -4.77351 -0.64675 H 0.32425 -3.60562 -1.90374 H 1.0066 -3.26951 1.01924 H 2.15991 -3.6301 -0.24173 H 4.43657 -2.02088 -0.42096 H 8.04252 -3.34749 2.93953 H 8.28393 -2.99859 5.34178 H 6.19134 -2.37052 6.77645 H 4.01573 -2.10561 5.71696 H 6.61394 -1.50341 0.8487 H 4.61299 0.65005 0.36399 H 4.65608 3.25142 0.11499 H 0.52248 3.08542 -1.28402 H 1.86823 -0.85667 2.93575 H 2.01784 -1.6315 1.37831 H 3.22809 -0.48703 1.90446 H 3.57631 5.06727 -0.88347 C 7.8112 -3.28582 0.79405 H 8.55362 -2.60837 1.16117 H 7.68857 -4.09088 1.48813 H 6.12674 -2.64923 -0.37674 C 3.35437 -2.40332 2.86661 C 2.50126 -3.68181 2.96296 H 3.03103 -4.4226 3.52463 H 1.57633 -3.4574 3.45189 H 2.30368 -4.05372 1.97933 H 8.12109 -3.67552 -0.15305 H -7.00908 -3.29857 -1.36513 C -6.05558 -3.05942 0.54502 H -5.17287 -2.59474 0.93206 H -6.91957 -2.59978 0.97763 H -6.04622 -4.1013 0.78852 C -4.29173 1.73723 -1.13646 C -4.65386 0.85539 -3.52815 H -3.35391 1.99617 -1.5818 H -4.88836 2.61827 -1.02367 H -4.12113 1.29669 -0.1764 H -3.7197 0.36391 -3.70333 H -5.41455 0.3994 -4.12675 H -4.56713 1.88957 -3.78862 End of file reading connectivity. Error termination via Lnk1e in /public/software/g09/l101.exe at Wed Dec 18 20:32:25 2013. Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 有机分子，分子结构有点大，我是新手，不懂，最开始以为是我最开始的分子结构画的有问题，仔细检查，没有问题，但是一直出错 |
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chenhua_jsu
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3楼2013-12-18 23:26:09
jerkwin
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2楼2013-12-18 22:46:16
【答案】应助回帖
感谢参与，应助指数 +1
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我这里可以运行, GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3678 estimate D2E/DX2 ! ! R2 R(1,6) 1.5495 estimate D2E/DX2 ! ! R3 R(1,39) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5435 estimate D2E/DX2 ! ! R5 R(2,40) 1.0703 estimate D2E/DX2 ! ! R6 R(3,4) 1.3442 estimate D2E/DX2 ! ! R7 R(3,41) 1.0704 estimate D2E/DX2 ! ..... 不过, 提示内存太小. |
4楼2013-12-18 23:33:57
枪下游魂
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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
gmy1990: 金币+3 2013-12-19 08:31:51
chenhua_jsu: 金币+10, ★有帮助 2013-12-19 08:56:32
感谢参与，应助指数 +1
gmy1990: 金币+3 2013-12-19 08:31:51
chenhua_jsu: 金币+10, ★有帮助 2013-12-19 08:56:32
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你用%mem和%nproc指定一下内存和并行CPU数试试看，默认内存是256MB，对于你这个结构可能偏小，默认CPU是1个，算你这个体系比较耗时。另外去scratch里检查一下route文件里有没有写东西，没有的话可以加入-p-，-m-等指定CPU和内存大小，这样以后除非你在输入文件里指定了，不然就直接调用route里的了，比较方便。当然前提是你的电脑配置达到你指定的要求。 关于geom=connectivity，如果你的分子是GV画的，可以不用去掉。 另外求64位高斯。。。 |
5楼2013-12-19 06:53:51
