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chenhua_jsu

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[求助] 分子優(yōu)化總是出錯(cuò)，請(qǐng)大家?guī)兔? 已有6人參與

Entering Gaussian System, Link 0=g09
Input=1.gjf
Output=1.log
Initial command:
/public/software/g09/l1.exe /tmp/g09/Gau-5815.inp -scrdir=/tmp/g09/
Entering Link 1 = /public/software/g09/l1.exe PID=    5816.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
         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 B.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:  AM64L-G09RevB.01 12-Aug-2010
            18-Dec-2013
******************************************
%chk=1.chk
-----------------------------------------------------------------
# opt b3lyp/6-31+g(d) scrf=(cpcm,solvent=water) geom=connectivity
-----------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2101,71=1,72=1,74=-5/1,2,3;
4//1;
5/5=2,38=5,53=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5,53=1/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------------------------
Untitled ACS Document 1996-1
----------------------------
Symbolic Z-matrix:
Charge =  1 Multiplicity = 1
C                   -8.91163 1.5971 -1.69574
C                   -9.40885 0.34374  -1.46622
C                   -8.44269  -0.85429  -1.35001
C                   -7.12941  -0.59821  -1.47883
C                   -6.57549 0.73426  -1.8067
C                   -7.38863 1.8114 -1.88393
N                   -6.02034  -1.45895  -1.32285
C                   -4.91821  -0.77638  -1.50064
C                   -5.02835 0.73059  -2.0396
C                   -3.55563  -1.43439  -1.18251
C                   -2.38129  -0.75139  -1.2608
C                   -1.08422  -1.49974  -0.87365
C                   -6.09599  -2.89021  -0.98512
C                   -1.2008 -2.99865  -0.51246
C                   0.10758  -3.73092  -0.86339
C                   1.23785  -3.1374 -0.01647
C                   1.36082  -1.64274  -0.32054
C                   0.12839  -0.86811  -0.84807
C                   2.53829  -1.02716  -0.0998
C                   3.75017  -1.84913 0.38078
C                   4.19624  -2.42503 1.52667
N                   5.47801  -3.10532 1.55288
C                   5.80914  -2.93246 2.91128
C                   4.73436  -2.58751 3.61367
C                   7.19742  -3.08746 3.53924
C                   7.32792  -2.89182 4.87423
C                   6.08918  -2.51618 5.72136
C                   4.87064  -2.36976 5.13087
C                   6.47318  -2.54129 0.62985
C                   2.61882 0.48193  -0.30283
C                   1.38856 1.21442  -0.86394
O                   0.22924 0.49042  -1.32226
C                   3.74482 1.16963 0.01174
C                   3.76893 2.70173  -0.13077
C                   2.66694 3.35501  -0.56818
C                   1.39704 2.56616  -0.94708
C                   2.55617  -1.25688 2.2227
O                   2.68476 4.7784 -0.68002
H                   -9.57793 2.43264  -1.74906
H                   -10.46349 0.19356  -1.36295
H                   -8.80212  -1.84651  -1.17065
H                   -6.99137 2.78743  -2.07568
H                   -3.5347 -2.46264  -0.88467
H                   -2.35894 0.27408  -1.57021
H                   -5.26594  -3.40432  -1.42286
H                   -1.3898 -3.10224 0.53315
H                   -2.00897  -3.42533  -1.0673
H                   0.00726  -4.77351  -0.64675
H                   0.32425  -3.60562  -1.90374
H                   1.0066 -3.26951 1.01924
H                   2.15991  -3.6301 -0.24173
H                   4.43657  -2.02088  -0.42096
H                   8.04252  -3.34749 2.93953
H                   8.28393  -2.99859 5.34178
H                   6.19134  -2.37052 6.77645
H                   4.01573  -2.10561 5.71696
H                   6.61394  -1.50341 0.8487
H                   4.61299 0.65005 0.36399
H                   4.65608 3.25142 0.11499
H                   0.52248 3.08542  -1.28402
H                   1.86823  -0.85667 2.93575
H                   2.01784  -1.6315 1.37831
H                   3.22809  -0.48703 1.90446
H                   3.57631 5.06727  -0.88347
C                   7.8112 -3.28582 0.79405
H                   8.55362  -2.60837 1.16117
H                   7.68857  -4.09088 1.48813
H                   6.12674  -2.64923  -0.37674
C                   3.35437  -2.40332 2.86661
C                   2.50126  -3.68181 2.96296
H                   3.03103  -4.4226 3.52463
H                   1.57633  -3.4574 3.45189
H                   2.30368  -4.05372 1.97933
H                   8.12109  -3.67552  -0.15305
H                   -7.00908  -3.29857  -1.36513
C                   -6.05558  -3.05942 0.54502
H                   -5.17287  -2.59474 0.93206
H                   -6.91957  -2.59978 0.97763
H                   -6.04622  -4.1013 0.78852
C                   -4.29173 1.73723  -1.13646
C                   -4.65386 0.85539  -3.52815
H                   -3.35391 1.99617  -1.5818
H                   -4.88836 2.61827  -1.02367
H                   -4.12113 1.29669  -0.1764
H                   -3.7197 0.36391  -3.70333
H                   -5.41455 0.3994 -4.12675
H                   -4.56713 1.88957  -3.78862

End of file reading connectivity.
Error termination via Lnk1e in /public/software/g09/l101.exe at Wed Dec 18 20:32:25 2013.
Job cpu time:  0 days  0 hours  0 minutes  0.3 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=
有機(jī)分子，分子結(jié)構(gòu)有點(diǎn)大，我是新手，不懂，最開(kāi)始以為是我最開(kāi)始的分子結(jié)構(gòu)畫的有問(wèn)題，仔細(xì)檢查，沒(méi)有問(wèn)題，但是一直出錯(cuò)

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1樓 2013-12-18 22:22:17

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槍下游魂

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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
chenhua_jsu: 金幣+50, ★有幫助 2013-12-25 09:12:16

引用回帖:

6樓: Originally posted by chenhua_jsu at 2013-12-19 08:56:16
geom=connectivity,這個(gè)沒(méi)有影響嗎，我的都是一進(jìn)去就死了，不是比較耗時(shí)的問(wèn)題，大概0.6秒就死了。...

如果你的分子是GV畫的，默認(rèn)是帶geom=connectivity，你可以打開(kāi)gjf文件看下，如果在分子坐標(biāo)后面還有分子成鍵描述的，就不要去掉。沒(méi)有的話需要去掉。
我指的比較耗時(shí)是在正常計(jì)算的情況下。
你一提交就停，問(wèn)題可能出在輸入文件里，但是一般這種情況報(bào)錯(cuò)信息里會(huì)給出的。但是你的這種情況并沒(méi)有給出，那么我建議先掉大內(nèi)存試試看。

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7樓2013-12-19 10:03:21

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jerkwin

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感謝參與，應(yīng)助指數(shù) +1
chenhua_jsu: 金幣+10, ★有幫助 2013-12-18 23:26:18

去掉命令里的 geom=connectivity

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2樓2013-12-18 22:46:16

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chenhua_jsu

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引用回帖:

2樓: Originally posted by jerkwin at 2013-12-18 22:46:16
去掉命令里的 geom=connectivity

去掉還是有，默認(rèn)的

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3樓2013-12-18 23:26:09

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fish.yfyh

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【答案】應(yīng)助回帖

感謝參與，應(yīng)助指數(shù) +1

我這里可以運(yùn)行,
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                1.3678       estimate D2E/DX2             !
! R2 R(1,6)                1.5495       estimate D2E/DX2             !
! R3 R(1,39)                1.07          estimate D2E/DX2             !
! R4 R(2,3)                1.5435       estimate D2E/DX2             !
! R5 R(2,40)                1.0703       estimate D2E/DX2             !
! R6 R(3,4)                1.3442       estimate D2E/DX2             !
! R7 R(3,41)                1.0704       estimate D2E/DX2             !
.....

不過(guò), 提示內(nèi)存太小.

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4樓2013-12-18 23:33:57

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[考研] 085600 一志愿9 總分351 求調(diào)劑學(xué)校 +7	czhcz 2026-03-31	9/450	2026-04-01 19:24 by 無(wú)際的草原
[考研] 0703求調(diào)劑 +4	zizimo 2026-03-31	4/200	2026-04-01 16:04 by yanflower7133
[考研] 求調(diào)劑 +4	DADA怪 2026-03-31	4/200	2026-04-01 14:30 by ZXlzxl0425
[考研] 08工科，295，接受跨專業(yè)調(diào)劑 +6	lmnlzy 2026-03-31	6/300	2026-04-01 11:02 by 逆水乘風(fēng)
[考研] 358求調(diào)劑 +3	王向陽(yáng)花 2026-03-31	3/150	2026-04-01 09:56 by zzchen2000
[考研] 材料工程085601數(shù)二英一335求調(diào)劑 +5	雙馬尾痞老板2 2026-03-31	5/250	2026-03-31 19:07 by Wang200018
[考研] 336材料求調(diào)劑 +10	陳瀅瑩 2026-03-26	12/600	2026-03-31 17:59 by jp9609
[考研] 一志愿西電085401數(shù)一英一299求調(diào)劑六級(jí)521 +4	愛(ài)吃大鴨梨 2026-03-31	4/200	2026-03-31 11:51 by 搏擊518
[考研] 總分322求生物學(xué)/生化與分子/生物信息學(xué)相關(guān)調(diào)劑 +6	星沉uu 2026-03-26	7/350	2026-03-31 10:19 by GdShizy
[考研] 11408總分309，一志愿東南大學(xué)求調(diào)劑，不挑專業(yè) +5	天賦帶到THU 2026-03-29	6/300	2026-03-30 20:49 by dick_runner
[考研] 328求調(diào)劑 +8	嗯滴的基本都 2026-03-27	8/400	2026-03-30 17:20 by Wang200018
[考研] 一志愿北京理工大學(xué)本科211材料工程294求調(diào)劑 +8	mikasa的圍巾 2026-03-28	8/400	2026-03-29 12:48 by 無(wú)際的草原
[考研] 305求調(diào)劑 +8	RuiFairyrui 2026-03-28	8/400	2026-03-29 08:22 by fmesaito
[碩博家園] 招收生物學(xué)/細(xì)胞生物學(xué)調(diào)劑 +4	IceGuo 2026-03-26	5/250	2026-03-29 01:25 by griffith2014
[考研] 308求調(diào)劑 +7	墨墨漠 2026-03-27	7/350	2026-03-28 07:43 by 熱情沙漠
[考研] 324求調(diào)劑 +5	hanamiko 2026-03-26	5/250	2026-03-27 10:33 by wangjy2002