24小时热门版块排行榜

返回列表

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

SJZ0508

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 5.5
帖子: 1
在线: 3.6小时
虫号: 4217039
注册: 2015-11-13
专业: 光学

[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

» 本主题相关商家推荐: (我也要在这里推广)

1楼 2016-04-03 11:07:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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

你用guess=read geom=allcheck了。下面的坐标还有写吗？
%nosave
%chk=C:\Users\sjz\Documents\sjz\Gaussian\R6G\R6G\R6G.chk
# freq=raman ub3lyp/6-311g(d,p) guess=read geom=allcheck
试试这个。
不过你用你的电脑跑频率，是不是对电脑不太好。