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1416108779新蟲(chóng) (初入文壇)
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[求助]
高斯計(jì)算出現(xiàn)問(wèn)題怎么解決 已有1人參與
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Entering Link 1 = C:\G09W\l1.exe PID= 4212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: IA32W-G09RevC.01 23-Sep-2011 22-Oct-2017 ****************************************** %chk=F:\QIUJIABIN\TANG\Untitled-2.chk ------------------------------------- # freq rb3lyp/6-31g geom=connectivity ------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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; ---------- Untitled-2 ---------- Charge =-10 Multiplicity = 1 Symbolic Z-Matrix: C 3.07877 6.83607 -0.02429 C 3.07875 5.41608 -0.02398 C 1.84904 4.70613 -0.01298 N 1.84907 3.2442 0. B 3.14465 2.4962 0. N 4.28222 3.46777 0. C 4.38038 4.66461 -0.02227 C 0.52346 5.21509 -0.00015 C -0.46598 3.77544 0.00489 C 0.4842 2.72023 -0.00101 C 5.5996 2.83429 0.02488 C 6.57458 3.8449 -0.00555 C 5.66355 5.04007 -0.02845 C 0.15278 1.33948 0.00617 C 5.91399 1.3711 0.05991 F 3.22615 1.60923 1.25629 F 3.22615 1.60923 -1.25629 C 4.30847 7.54604 -0.03529 C 4.30841 8.96597 -0.04789 C 3.07864 9.67592 -0.04951 C 1.84899 8.96597 -0.03851 C 1.84902 7.54604 -0.0259 C -1.2087 0.9361 0.00445 C -1.54012 -0.44465 0.01163 C -2.9016 -0.84803 0.00991 C -3.233 -2.22879 0.00479 C -2.20292 -3.20617 0.00138 C -0.84149 -2.80285 0.0154 C -0.51006 -1.42205 0.00823 C -2.53432 -4.58693 -0.00374 C -1.50424 -5.56431 -0.00715 C -3.89575 -4.99025 -0.01775 C -1.83564 -6.94507 -0.01227 C -0.14281 -5.16099 0.00687 C -4.92575 -4.01281 -0.02664 C -6.28701 -4.41607 -0.05295 C -6.61828 -5.79677 -0.07037 C -5.58832 -6.77416 -0.06148 C -4.22704 -6.37093 -0.03517 C -3.19712 -7.34845 -0.01398 C -3.52853 -8.7291 -0.0314 C -2.49847 -9.70638 -0.04711 C -1.13704 -9.30302 -0.04539 C -0.80559 -7.92237 -0.02797 C 0.8873 -6.13834 0.00346 C 2.24877 -5.73493 0.00518 C 2.58014 -4.35417 0.0103 C 1.55007 -3.37685 0.0137 C 0.18859 -3.78023 0.01199 H 0.19717 6.26556 -0.00537 H -1.56361 3.70344 0.00045 H 7.67258 3.78082 -0.02186 H 6.00689 6.08469 -0.05799 H 0.95066 0.58245 0.02258 H 7.01645 1.21882 0.07235 H 5.48893 0.86882 -0.83774 H 5.47405 0.90894 0.97183 H 5.26103 6.99601 -0.04356 H 5.26092 9.51585 -0.06594 H 3.07856 10.77574 -0.0688 H 0.89636 9.51584 -0.04928 H 0.89642 6.99602 -0.02691 H -2.00658 1.69313 -0.01196 H -3.69952 -0.09089 0.00303 H -4.28763 -2.54122 -0.00606 H -0.04358 -3.55999 0.02228 H 0.54449 -1.10965 -0.00949 H -4.66898 -2.94322 -0.02267 H -7.08471 -3.65885 -0.06936 H -7.67258 -6.10906 -0.10027 H -5.84477 -7.84359 -0.08449 H -3.42904 -7.12801 -0.03781 H -3.99506 -6.5913 -0.01134 H -4.58319 -9.04145 -0.04226 H -2.75521 -10.77574 -0.07012 H -0.33916 -10.05992 -0.06708 H 0.24902 -7.60979 -0.03617 H 0.63061 -7.20788 -0.01003 H 3.04671 -6.49198 -0.00699 H 3.63477 -4.04164 0.0021 H 1.80677 -2.30724 0.00815 H -0.60933 -3.02309 0.0051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Small interatomic distances encountered: 66 49 3.20D-01 Atoms too close. Error termination via Lnk1e in C:\G09W\l202.exe at Sun Oct 22 10:54:54 2017. 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 發(fā)自小木蟲(chóng)IOS客戶端 |
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2樓2017-11-28 16:06:13
1416108779
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并沒(méi)有發(fā)現(xiàn)，換成其他類(lèi)型的結(jié)構(gòu)就能正常進(jìn)行計(jì)算。所以感到特別困惑。 發(fā)自小木蟲(chóng)IOS客戶端 |
3樓2017-11-28 16:19:30
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