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优化好分子结构后，读取chk文件，继续计算频率，出错 已有1人参与
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计算R6G分子，读取优化好结构的chk文件，希望继续计算频率，但总是出现WANTED AN INTEGER AS INPUT.FOUND A STRING AS INPUT. 在网上查了很久，没有找到原因，麻烦大神帮忙看一下，非常感谢！！！ 下面是gjf文件 %nosave %chk=C:\Users\sjz\Documents\sjz\Gaussian\R6G\R6G\R6G.chk # freq=raman ub3lyp/6-311g(d,p) guess=read geom=(connectivity,allcheck) R6G 0 2 C -3.80571419 1.19589223 -0.07247519 C -2.60142692 1.89294002 -0.25122097 C -1.38341314 1.26277293 -0.05697669 C -1.27560539 -0.08868842 0.34112018 C -2.50958281 -0.76694882 0.49907096 C -3.74596588 -0.17163630 0.30895002 C 0.02596872 -0.67905930 0.50547970 C 1.16861286 0.16956562 0.31033113 C 0.98079100 1.51364601 -0.08026243 C 2.03051295 2.39671624 -0.26279160 H 1.78875490 3.40871507 -0.55672670 C 3.35524832 1.97779836 -0.06634510 C 3.59005244 0.63788365 0.34845992 C 2.51415862 -0.21017238 0.53428511 H -2.58281353 2.93235873 -0.54815518 H -2.48773117 -1.81302144 0.77897549 H 2.71987278 -1.22391164 0.84976883 O -0.27480002 2.03617117 -0.28434091 N 4.43044435 2.81659631 -0.30174035 C 4.32220514 4.25022733 -0.52001846 H 5.31099903 2.50463849 0.07418242 H 3.56007648 4.42996022 -1.28348475 H 5.26893472 4.57991180 -0.95710695 C 0.17083688 -2.08131188 0.96519117 C -0.37106482 -2.44665285 2.21216154 C -0.23750209 -3.73002066 2.72566244 C 0.47002302 -4.69518370 2.01068784 C 1.03319140 -4.35650461 0.78732118 C 0.87049041 -3.07535484 0.24470997 H -0.88461222 -1.68827514 2.79156848 H -0.66559020 -3.97041807 3.69266366 H 0.59439181 -5.69582139 2.40826438 H 1.60942858 -5.08694137 0.23127024 C 1.56138409 -2.84181605 -1.07696074 O 2.75641763 -2.95613397 -1.18526341 O 0.82966664 -2.55318426 -2.17415325 C -0.61302693 -2.66244971 -2.19778708 H -1.04660781 -1.78097065 -1.72502542 H -0.92414170 -3.54814456 -1.63795693 C -5.01532723 -0.96735427 0.48519112 H -4.79072818 -2.00440952 0.73783776 H -5.64464222 -0.56828361 1.29162073 H -5.62222310 -0.97053758 -0.42791251 C 4.99798604 0.14097612 0.56044668 H 5.60408179 0.25801941 -0.34534293 H 5.51002995 0.67667620 1.37085200 H 4.99642842 -0.91853632 0.81628769 C -1.02585815 -2.76089248 -3.65385605 H -2.11502350 -2.82338073 -3.72826859 H -0.69219194 -1.88058003 -4.20688168 H -0.59223585 -3.64678362 -4.12274308 C 4.01789088 5.07526445 0.73845321 H 3.94331814 6.13863193 0.49146678 H 3.07713587 4.76405190 1.19729408 H 4.81135448 4.95557465 1.48155786 N -5.03748554 1.78482591 -0.31460896 C -5.23596258 3.21387547 -0.50503631 H -5.82827932 1.29711935 0.07479217 H -4.51993095 3.56763925 -1.25164454 H -6.22502742 3.34145362 -0.95427002 C -5.13470745 4.05915130 0.77210117 H -4.15483868 3.95261953 1.24228178 H -5.29163454 5.11785679 0.54484598 H -5.89271136 3.75402877 1.49913840 1 2 1.0 6 1.0 56 2.0 2 3 2.0 15 1.0 3 4 1.0 18 1.0 4 5 1.0 7 2.0 5 6 2.0 16 1.0 6 40 1.0 7 8 1.0 24 1.0 8 9 2.0 14 1.0 9 10 1.0 18 1.0 10 11 1.0 12 2.0 11 12 13 1.0 19 1.0 13 14 2.0 44 1.0 14 17 1.0 15 16 17 18 19 20 1.0 21 1.0 20 22 1.0 23 1.0 52 1.0 21 22 23 24 25 1.0 29 2.0 25 26 2.0 30 1.0 26 27 1.0 31 1.0 27 28 2.0 32 1.0 28 29 1.0 33 1.0 29 34 1.0 30 31 32 33 34 35 2.0 36 1.0 35 36 37 1.0 37 38 1.0 39 1.0 48 1.0 38 39 40 41 1.0 42 1.0 43 1.0 41 42 43 44 45 1.0 46 1.0 47 1.0 45 46 47 48 49 1.0 50 1.0 51 1.0 49 50 51 52 53 1.0 54 1.0 55 1.0 53 54 55 56 57 1.0 58 1.0 57 59 1.0 60 1.0 61 1.0 58 59 60 61 62 1.0 63 1.0 64 1.0 62 63 64 下面是log文件 Entering Link 1 = C:\G09W\l1.exe PID= 3252. 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 03-Apr-2016 ****************************************** %nosave %chk=C:\Users\sjz\Documents\sjz\Gaussian\R6G\R6G\R6G.chk ---------------------------------------------------------------------- # freq=raman ub3lyp/6-311g(d,p) guess=read geom=(connectivity,allcheck ) ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,57=2/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,71=2,74=-5,116=2/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; Structure from the checkpoint file: C:\Users\sjz\Documents\sjz\Gaussian\R6G\R6G\R6G.chk --- R6G --- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.2364925568,4.721674048,0.1335774118 C,0,0.4425751996,3.6807234285,-0.3706549084 C,0,0.6738695601,3.1625423473,-1.6341381803 C,0,1.6910925628,3.648080396,-2.4862304791 C,0,2.4828858508,4.6890985812,-1.9412257713 C,0,2.2846737332,5.2288488944,-0.6808419684 C,0,1.8820640531,3.0463601047,-3.7789443834 C,0,0.9726795425,2.0037575209,-4.1660906068 C,0,-0.0246337054,1.5766567042,-3.2620201714 C,0,-0.9507512063,0.5965452618,-3.5730406753 H,0,-1.6811419797,0.3396115195,-2.818388031 C,0,-0.9301282069,-0.0292404045,-4.8288168934 C,0,0.0439524626,0.3847930373,-5.7787171263 C,0,0.9429498085,1.37744844,-5.4356190627 H,0,-0.3643788119,3.2488529821,0.2048627572 H,0,3.2944160786,5.0836015992,-2.5402899082 H,0,1.6734772184,1.6738696957,-6.1758754575 O,0,-0.1484674228,2.1324039445,-2.0102217477 N,0,-1.8004962716,-1.0564124481,-5.1488421196 C,0,-2.96417765,-1.4241725215,-4.3581103119 H,0,-1.8572282471,-1.2840670672,-6.1281106801 H,0,-2.655801946,-1.5345366807,-3.3146790693 H,0,-3.2729934699,-2.4203794405,-4.6871080027 C,0,2.9116864028,3.5635008692,-4.7122592469 C,0,2.8383043196,4.9065626474,-5.1280313354 C,0,3.742534304,5.4479951255,-6.0323398105 C,0,4.7479371749,4.6485178289,-6.5739309613 C,0,4.8310269489,3.3144011889,-6.1974781865 C,0,3.9466390156,2.7705549801,-5.257088763 H,0,2.0324171193,5.5205487595,-4.7431329295 H,0,3.6490683782,6.4863148084,-6.3311673202 H,0,5.4499564468,5.055586561,-7.2924532557 H,0,5.5896639718,2.6720422179,-6.6294787094 C,0,4.1372061849,1.301638467,-4.9661317365 O,0,4.0380288125,0.4748124914,-5.8375820591 O,0,4.478836362,0.9034030778,-3.7222477949 C,0,4.8815647041,1.8346725106,-2.6905457721 H,0,3.9933617112,2.2945176593,-2.2567958562 H,0,5.504381828,2.6199781518,-3.1264944673 C,0,3.1807173636,6.3287573716,-0.168189013 H,0,3.9537809939,6.5709361465,-0.8985865383 H,0,2.6253872816,7.2545424228,0.0321951604 H,0,3.6810744528,6.0428011393,0.7645288416 C,0,0.1105260197,-0.2679865408,-7.1365016992 H,0,0.2521848564,-1.3516967754,-7.0527717197 H,0,-0.8020352851,-0.0995164516,-7.7236727432 H,0,0.9486419687,0.1263165115,-7.7110539124 C,0,5.6486738145,1.0397396432,-1.6513718585 H,0,5.9580370424,1.6970254483,-0.8340636124 H,0,5.0232384736,0.2460099094,-1.2379180277 H,0,6.5392093728,0.5835880818,-2.0890457506 C,0,-4.1496996702,-0.454183683,-4.4615665669 H,0,-4.9792477131,-0.7937051654,-3.8339609288 H,0,-3.8674250469,0.5507549007,-4.1408993314 H,0,-4.5095850712,-0.3906054619,-5.4923695469 N,0,1.0642579932,5.2211290172,1.4156117296 C,0,-0.0882196969,4.9329258915,2.2561902038 H,0,1.5011182153,6.1120795057,1.5894104032 H,0,-0.2446800384,3.8510123493,2.2722229338 H,0,0.1847047499,5.2114596532,3.2780842181 C,0,-1.3825491323,5.6520421655,1.8519542602 H,0,-1.6808639197,5.390904287,0.8344196131 H,0,-2.1991214534,5.3810045118,2.5278805837 H,0,-1.2527456754,6.737090794,1.8974865217 WANTED AN INTEGER AS INPUT. FOUND A STRING AS INPUT. R6G ? Error termination via Lnk1e in C:\G09W\l101.exe at Sun Apr 03 10:55:58 2016. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 77 Scr= 1 |
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