24小时热门版块排行榜

返回列表

当前主题已经存档。

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

xiaochun8790

应助: (幼儿园)
在线:
虫号: 559811

[交流] 【求助】关于gaussian量化计算的问题？有效日期至2009年1月30日

大家好，最近在进行gaussian量化计算。我是这样设计的：

%Chk=F-H46.chk
# RB3LYP/6-31+G(d) MASSAGE SCRF=DIPOLE

F-H46

0 1
            9          0       1.383802 -0.000001 -0.000002
            1          0       0.351742 0.000035 0.000074
            7          0    -1.162377 0.000002 0.000003
            1          0    -1.556491 -0.285413 0.898057
            1          0    -1.556457 0.920454 -0.201905
            1          0    -1.556376 -0.635083 -0.696225

1 Nuc 0.0
2 Nuc 0.0

2.99 78.39

但是就是算不过去。它的输出文件（out文件）是

Entering Link 1 = C:\G03W\l1.exe PID=    3400.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
               All Rights Reserved.

This is the Gaussian(R) 03 program.  It is based on the
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 DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
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 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
               02-Dec-2008
*********************************************
%Chk=F-H46.chk
Default route:  MaxDisk=2000MB
--------------------------------------
# RB3LYP/6-31+G(d) MASSAGE SCRF=DIPOLE
--------------------------------------

Warning!  SCF SP cutoffs with diffuse functions may be unreliable.
Consider SCF=Tight

1/38=1,46=1/1;
2/15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,10=10,11=2,16=1,25=1,30=1,70=4101,72=1,74=-5/1,2,3;
4/7=1/1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
-----
F-H46
-----
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
9                   0    1.3838 0.       0.
1                   0    0.35174 0.00004 0.00007
7                   0 -1.16238 0.       0.
1                   0 -1.55649  -0.28541 0.89806
1                   0 -1.55646 0.92045  -0.20191
1                   0 -1.55638  -0.63508  -0.69623

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       9          0       1.383802 -0.000001 -0.000002
2       1          0       0.351742 0.000035 0.000074
3       7          0    -1.162377 0.000002 0.000003
4       1          0    -1.556491 -0.285413 0.898057
5       1          0    -1.556457 0.920454 -0.201905
6       1          0    -1.556376 -0.635083 -0.696225
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  F 0.000000
   2  H 1.032060 0.000000
   3  N 2.546179 1.514119 0.000000
   4  H 3.087603 2.128193 1.021415 0.000000
   5  H 3.087576 2.128189 1.021419 1.632186 0.000000
   6  H 3.087507 2.128173 1.021421 1.632178 1.632191
                  6
   6  H 0.000000
Symmetry turned off by external request.
This structure is nearly, but not quite of a higher symmetry.
Consider Symm=Loose if the higher symmetry is desired.
Stoichiometry FH4N
Framework group  C1[X(FH4N)]
Deg. of freedom 12
Full point group                C1    NOp 1
Rotational constants (GHZ): 188.2319306    7.9932238    7.9932206
Standard basis: 6-31+G(d) (6D, 7F)
The nuclear charge for atom 1 has been changed to Z=  0 0.000000
The nuclear charge for atom 2 has been changed to Z=  0 0.000000
  WANTED AN INTEGER AS INPUT.
  FOUND A FLOATING POINT NUMBER AS INPUT.
2.99 78.39



?
Error termination via Lnk1e in C:\G03W\l301.exe at Tue Dec 02 15:22:39 2008.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    1 Scr=    1

注意上边它说Error termination via Lnk1e in C:\G03W\l301.exe。真弄不明白是怎么回事？就是算不过去，有哪位高手知道呀，请帮帮忙！！

[ Last edited by erylingjet on 2008-12-2 at 20:21 ]

回复此楼