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chenhua_jsu銅蟲(chóng) (小有名氣)
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[求助]
分子優(yōu)化總是出錯(cuò)，請(qǐng)大家?guī)兔? 已有6人參與
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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= 有機(jī)分子，分子結(jié)構(gòu)有點(diǎn)大，我是新手，不懂，最開(kāi)始以為是我最開(kāi)始的分子結(jié)構(gòu)畫(huà)的有問(wèn)題，仔細(xì)檢查，沒(méi)有問(wèn)題，但是一直出錯(cuò) |
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chenhua_jsu
銅蟲(chóng) (小有名氣)
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3樓2013-12-18 23:26:09
jerkwin
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2樓2013-12-18 22:46:16
【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
|
我這里可以運(yùn)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 ! ..... 不過(guò), 提示內(nèi)存太小. |
4樓2013-12-18 23:33:57
槍下游魂
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
gmy1990: 金幣+3 2013-12-19 08:31:51
chenhua_jsu: 金幣+10, ★有幫助 2013-12-19 08:56:32
感謝參與，應(yīng)助指數(shù) +1
gmy1990: 金幣+3 2013-12-19 08:31:51
chenhua_jsu: 金幣+10, ★有幫助 2013-12-19 08:56:32
|
你用%mem和%nproc指定一下內(nèi)存和并行CPU數(shù)試試看，默認(rèn)內(nèi)存是256MB，對(duì)于你這個(gè)結(jié)構(gòu)可能偏小，默認(rèn)CPU是1個(gè)，算你這個(gè)體系比較耗時(shí)。另外去scratch里檢查一下route文件里有沒(méi)有寫(xiě)東西，沒(méi)有的話可以加入-p-，-m-等指定CPU和內(nèi)存大小，這樣以后除非你在輸入文件里指定了，不然就直接調(diào)用route里的了，比較方便。當(dāng)然前提是你的電腦配置達(dá)到你指定的要求。 關(guān)于geom=connectivity，如果你的分子是GV畫(huà)的，可以不用去掉。 另外求64位高斯。。。 |
5樓2013-12-19 06:53:51
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