| 3 | 1/1 | 返回列表 |
| 查看: 1082 | 回復(fù): 2 | ||
SJZ0508新蟲 (初入文壇)
|
[求助]
優(yōu)化好分子結(jié)構(gòu)后,讀取chk文件,繼續(xù)計算頻率,出錯 已有1人參與
|
|
計算R6G分子,讀取優(yōu)化好結(jié)構(gòu)的chk文件,希望繼續(xù)計算頻率,但總是出現(xiàn)WANTED AN INTEGER AS INPUT.FOUND A STRING AS INPUT. 在網(wǎng)上查了很久,沒有找到原因,麻煩大神幫忙看一下,非常感謝。! 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 |
木蟲 (正式寫手)
木蟲 (著名寫手)

| 3 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 招收調(diào)劑碩士 +3 | lidianxing 2026-03-19 | 7/350 |
|
|---|---|---|---|---|
|
[考研] 【考研調(diào)劑】化學(xué)專業(yè) 281分,一志愿四川大學(xué),誠心求調(diào)劑 +3 | 吃吃吃才有意義 2026-03-19 | 3/150 |
|
|
[考研] 281求調(diào)劑(0805) +9 | 煙汐憶海 2026-03-16 | 19/950 |
|
|
[考研] 材料考研調(diào)劑 +3 | xwt。 2026-03-19 | 3/150 |
|
|
[考研] 一志愿中海洋材料工程專碩330分求調(diào)劑 +7 | 小材化本科 2026-03-18 | 7/350 |
|
|
[考研] 能源材料化學(xué)課題組招收碩士研究生8-10名 +4 | 脫穎而出 2026-03-16 | 11/550 |
|
|
[考研] 0703化學(xué) 305求調(diào)劑 +4 | FY_yy 2026-03-14 | 4/200 |
|
|
[考研] 311求調(diào)劑 +4 | 冬十三 2026-03-18 | 4/200 |
|
|
[考研] 一志愿中國海洋大學(xué),生物學(xué),301分,求調(diào)劑 +4 | 1孫悟空 2026-03-17 | 4/200 |
|
|
[考研] 085600材料與化工 +5 | 安全上岸! 2026-03-16 | 5/250 |
|
|
[考研] 266求調(diào)劑 +5 | 陽陽哇塞 2026-03-14 | 9/450 |
|
|
[考研] 311求調(diào)劑 +11 | 冬十三 2026-03-15 | 12/600 |
|
|
[考研] 0703化學(xué)調(diào)劑 +3 | 妮妮ninicgb 2026-03-17 | 3/150 |
|
|
[考研] 生物學(xué)071000 329分求調(diào)劑 +3 | 我愛生物生物愛?/a> 2026-03-17 | 3/150 |
|
|
[考研] 274求調(diào)劑 +5 | 時間點 2026-03-13 | 5/250 |
|
|
[考研] 070305求調(diào)劑 +3 | mlpqaz03 2026-03-14 | 4/200 |
|
|
[考研] 080500,材料學(xué)碩302分求調(diào)劑學(xué)校 +4 | 初識可樂 2026-03-14 | 5/250 |
|
|
[考研] 307求調(diào)劑 +5 | 超級伊昂大王 2026-03-12 | 5/250 |
|
|
[考研] 328化工專碩求調(diào)劑 +4 | 。,。,。,。i 2026-03-12 | 4/200 |
|
|
[考研] 081200-11408-276學(xué)碩求調(diào)劑 +3 | 崔wj 2026-03-12 | 4/200 |
|