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

菜鸟都不算

新虫 (小有名气)

应助: 2 (幼儿园)
金币: 651.3
红花: 16
帖子: 66
在线: 31.1小时
虫号: 3753244
注册: 2015-03-20
专业: 生物化学

[求助] 在接赝势原子优化后计算拉曼频率出现错误刚运行就死已有2人参与

Entering Link 1 = E:\gs09\G09W\l1.exe PID=    10912.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
         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 D.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, 2013.

******************************************
Gaussian 09:  IA32W-G09RevD.01 24-Apr-2013
            10-Apr-2015
******************************************
%chk=E:\yb\shamingdan\3ag\3ag.chk
-------------------------------------------------------------------
# b3lyp/gen guess=read geom=check extrabasis pseudo=read freq=raman
-------------------------------------------------------------------
1/10=4,29=2,30=1,38=1/1,3;
2/12=2,40=1/2;
3/5=7,10=1,11=2,14=-4,16=1,17=8,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3;
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;
---
0 2
---
Wanted an integer as input.
Found a string as input.
4ag pl
  ?
Error termination via Lnk1e in E:\gs09\G09W\l101.exe at Fri Apr 10 12:12:28 2015.
Job cpu time:    0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    19 Scr=    1

请详细解释下，谢谢了辛苦各位前辈老师了

回复此楼

» 本帖已获得的红花（最新10朵）

菜鸟都不算

» 猜你喜欢

湖南大学招收锂离子电池、离子液体、高分子与凝胶材料、电催化方向博士生多名已经有5人回复
东方理-中科大联合博士生招聘已经有0人回复
物理化学论文润色/翻译怎么收费? 已经有56人回复
关于五水硝酸铋还原得到单质铋的问题已经有1人回复
阴离子交换膜电解二氧化碳还原已经有0人回复
山东省青年基金什么时候拨款已经有34人回复
CES投稿已经有2人回复
如何掌握一门外语？已经有0人回复
企业为什么一定要做“专精特新”认定？如何成为专精特新企业？已经有5人回复
求助ASIQwin新版本的软件已经有0人回复

» 本主题相关价值贴推荐，对您同样有帮助:

VASP计算金刚石 E-V关系后Origin拟合出问题已经有29人回复
pwscf 拉曼光谱计算只能用LDA的PZ 已经有10人回复
castep计算Fe2O3声子谱失败，原因求教~~ 已经有10人回复
【求助】pwscf 赝势选择已经有6人回复
【原创】第一原理计算的一些心得已经有160人回复
【求助】ph.x计算振动频率的问题已经有15人回复
【其他】免费软件学习资料大征集（abinit, pwscf, lammps, CPMD, XMD 等等免费软件）已经有21人回复

1楼 2015-04-10 13:18:05

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

菜鸟都不算

新虫 (小有名气)

应助: 2 (幼儿园)
金币: 651.3
红花: 16
帖子: 66
在线: 31.1小时
虫号: 3753244
注册: 2015-03-20
专业: 生物化学

送红花一朵

%chk=E:\yb\fensaiqin\1ag\1ag pl.chk
--------------------------------------------------------------------
#p b3lyp/Gen geom=check guess=read ExtraBasis Pseudo=Read freq=raman
--------------------------------------------------------------------
1/10=4,29=2,30=1,38=1/1,3;
2/12=2,40=1/2;
3/5=7,10=1,11=2,14=-4,16=1,17=8,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3;
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;
Leave Link 1 at Tue Apr 14 10:35:28 2015, MaxMem=          0 cpu:       0.0
(Enter E:\gs09\G09W\l101.exe)
------
1ag pl
------
Structure from the checkpoint file:  "E:\yb\fensaiqin\1ag\1ag pl.chk"
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20997 Len=       10 IPos=          0 Q=       2289692

dumping /fiocom/, unit = 1 NFiles = 14 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    622080 FType=2 FMxFil=10000

Number             0          501          502          598          989          991
Base          96256       23552       41472       44032       24576       37888
End          622080       24552       43525       44035       37076       41169
End1          622080       24576       44032       44544       37376       41472
Wr Pntr       96256       23552       41524       44032       24576       37888
Rd Pntr       96256       23552       41472       44032       24576       41169
Length       525824       1000       2053          3       12500       3281

Number          992          993          994          995          996          997
Base          37376       23040       20480       22528       21504       22016
End          37381       23140       20510       22538       21604       22072
End1          37888       23552       20992       23040       22016       22528
Wr Pntr       37376       23040       20480       22528       21504       22016
Rd Pntr       37381       23140       20510       22538       21604       22072
Length             5          100          30          10          100          56

Number          998          999
Base          20992       44544
End          21192       95796
End1          21504       96256
Wr Pntr       20992       44544
Rd Pntr       21192       45796
Length          200       51252

dumping /fiocom/, unit = 2 NFiles =    1 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    67072 FType=2 FMxFil=10000

Number             0
Base          20480
End          67072
End1          67072
Wr Pntr       20480
Rd Pntr       20480
Length       46592

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    67072 FType=2 FMxFil=10000

Number             0
Base          20480
End          67072
End1          67072
Wr Pntr       20480
Rd Pntr       20480
Length       46592
Error termination in NtrErr:
NtrErr Called from FileIO.

我按照您的指点还是不行，这上面的是错误