| 查看: 1090 | 回复: 2 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
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
|
||
|
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 |
回复此楼» 猜你喜欢
CSC访学博后项目获批，外方学校暂停合作该怎么办？
已经有51人回复
-
[电子教材]天津大学物理化学（第七版）上、下册
已经有4人回复
-
物理化学论文润色/翻译怎么收费?
已经有148人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
-
阴离子交换膜电解二氧化碳还原
已经有0人回复
-
分子动力学模拟合作需求
已经有2人回复
-
九江学院2026年最新高层次人才招聘公告
已经有0人回复
-
深圳信息职业技术学院2026年教师招聘公告（最新）
已经有0人回复
-
研究生招生
已经有0人回复
-
山西大学资源与环境工程研究所化工分离/环境功能材料小组招收2026年博士生
已经有2人回复
» 本主题相关商家推荐: (我也要在这里推广)
小范范1989
木虫 (著名写手)
- 应助: 123 (高中生)
- 金币: 3821.3
- 散金: 968
- 红花: 243
- 帖子: 1979
- 在线: 452.8小时
- 虫号: 2013403
- 注册: 2012-09-19
- 性别: GG
- 专业: 原子和分子物理
3楼2016-04-04 07:59:51
不取俗名
木虫 (正式写手)
- 应助: 83 (初中生)
- 金币: 2866.5
- 散金: 78
- 红花: 11
- 帖子: 676
- 在线: 84.3小时
- 虫号: 3121021
- 注册: 2014-04-08
- 专业: 理论和计算化学
2楼2016-04-03 12:21:07
