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菜鳥(niǎo)都不算

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[求助] 在接贗勢(shì)原子優(yōu)化后計(jì)算拉曼頻率出現(xiàn)錯(cuò)誤剛運(yùn)行就死已有2人參與

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

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1樓 2015-04-10 13:18:05

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youyno

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【答案】應(yīng)助回帖

感謝參與，應(yīng)助指數(shù) +1

很明顯是輸入文件問(wèn)題，要把輸入文件貼出來(lái)，別人才好解決

贊一下

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平生多磨礪，男兒自橫行！

2樓2015-04-10 23:11:35

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菜鳥(niǎo)都不算

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引用回帖:

2樓: Originally posted by youyno at 2015-04-10 23:11:35
很明顯是輸入文件問(wèn)題，要把輸入文件貼出來(lái)，別人才好解決

不好意思呀，我是在用Gaussian打開(kāi)out輸出文件上進(jìn)行編輯修改后在用Gaussian運(yùn)行的

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3樓2015-04-12 19:24:48

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槍下游魂

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【答案】應(yīng)助回帖

感謝參與，應(yīng)助指數(shù) +1

不管你是用什么修改的
出錯(cuò)提示說(shuō)的很明顯了：
Wanted an integer as input.
Found a string as input.

需要整型輸入，而你輸入了一個(gè)字符串
所以仔細(xì)檢查你輸入文件對(duì)應(yīng)的部分

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4樓2015-04-13 09:27:29

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菜鳥(niǎo)都不算

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引用回帖:

4樓: Originally posted by 槍下游魂 at 2015-04-13 09:27:29
不管你是用什么修改的
出錯(cuò)提示說(shuō)的很明顯了：
Wanted an integer as input.
Found a string as input.

需要整型輸入，而你輸入了一個(gè)字符串
所以仔細(xì)檢查你輸入文件對(duì)應(yīng)的部分

謝謝我再重新看看

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5樓2015-04-13 16:54:14

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菜鳥(niǎo)都不算

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輸入文件
%chk=E:\yb\fensaiqin\1ag\1ag pl.chk
#p b3lyp/Gen geom=check guess=read ExtraBasis Pseudo=Read freq=raman

1ag pl

0 1

C H N S
6-31++G(d,p)
****

ag 0
lanl2dz
****

ag 0
lanl2dz
輸出文件

Entering Link 1 = c:\gaussian09w\l1.exe PID=    16348.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02,
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, 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, 2009.

******************************************
Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
            13-Apr-2015
******************************************
%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=-2/1,2,3;
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 Mon Apr 13 16:52:38 2015, MaxMem=       0 cpu:    1.0
(Enter c:\gaussian09w\l101.exe)
------
1ag pl
------
No Z-matrix found on checkpoint file.
Cartesian coordinates read 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=       2049404

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       992       993
Base       96256    23552    41472    44032    24576    37888    37376    23040
End       622080    24552    43525    44035    37076    41169    37381    23140
End1       622080    24576    44032    44544    37376    41472    37888    23552
Wr Pntr    96256    23552    41524    44032    24576    37888    37376    23040
Rd Pntr    96256    23552    41472    44032    24576    41169    37381    23140
Length    525824    1000    2053       3    12500    3281       5       100

Number       994       995       996       997       998       999
Base       20480    22528    21504    22016    20992    44544
End       20510    22538    21604    22071    21192    95796
End1       20992    23040    22016    22528    21504    96256
Wr Pntr    20480    22528    21504    22016    20992    44544
Rd Pntr    20510    22538    21604    22069    21192    45796
Length       30       10       100       55       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.

您看這個(gè)是怎么回事？謝謝老師指點(diǎn)

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6樓2015-04-13 17:02:10

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槍下游魂

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【答案】應(yīng)助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
菜鳥(niǎo)都不算: 金幣+10, ★★★★★最佳答案, 我終于解決了，謝謝您 2015-04-21 08:40:47

引用回帖:

6樓: Originally posted by 菜鳥(niǎo)都不算 at 2015-04-13 17:02:10
輸入文件
%chk=E:\yb\fensaiqin\1ag\1ag pl.chk
#p b3lyp/Gen geom=check guess=read ExtraBasis Pseudo=Read freq=raman

1ag pl

0 1

C H N S
6-31++G(d,p)
****

ag 0
lanl2dz
****

...

你需要讀取的chk文件不存在
請(qǐng)改成保存有你需要的結(jié)構(gòu)的chk文件名。
或者你把包含空格的文件名打上雙引號(hào)再試試

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7樓2015-04-14 08:03:53

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菜鳥(niǎo)都不算

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7樓: Originally posted by 槍下游魂 at 2015-04-14 08:03:53
你需要讀取的chk文件不存在
請(qǐng)改成保存有你需要的結(jié)構(gòu)的chk文件名。
或者你把包含空格的文件名打上雙引號(hào)再試試...

謝謝老師我試試再跟您說(shuō)

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8樓2015-04-14 10:05:44

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菜鳥(niǎo)都不算

新蟲(chóng) (小有名氣)

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我這個(gè)chk是在優(yōu)化的結(jié)果out文件重新用gw保存改了名字和格式

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9樓2015-04-14 10:07:48

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菜鳥(niǎo)都不算

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送紅花一朵

%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.

我按照您的指點(diǎn)還是不行，這上面的是錯(cuò)誤

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10樓2015-04-14 10:37:32

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[求助] 在接贗勢(shì)原子優(yōu)化后計(jì)算拉曼頻率出現(xiàn)錯(cuò)誤剛運(yùn)行就死已有2人參與