[求助] 高斯計(jì)算錯(cuò)誤求助已有1人參與

小弟剛開始用高斯軟件，在算D2分子的時(shí)候只是參考一個(gè)師兄的輸入格式，只是改了一下核間距和原子，下面是我的輸入文件
# HF/aug-cc-pvtz gfinput gfprint pop=full sp test

D2 HOMO Molecular orbitals

0  1
D
D 1 R

R=0.742

但是出現(xiàn)了錯(cuò)誤，小弟實(shí)在不知道錯(cuò)誤在哪，望哪位大師幫忙一下，以下是輸出的錯(cuò)誤文件

Entering Link 1 = C:\G03W\l1.exe PID=    8840.

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
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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
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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
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---------------------------------------------------------------


Cite this work as:
Gaussian 03, Revision B.03,
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.03 4-May-2003
               22-May-2015
*********************************************
Default route:  MaxDisk=2000MB
--------------------------------------------------------
# HF/aug-cc-pvtz 6d 10f gfinput gfprint pop=full sp test
--------------------------------------------------------

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

1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=16,6=1,7=10,8=22,11=9,16=1,24=110,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=3,28=1/1;
99/5=1,9=1/99;
--------------------------
D2 HOMO Molecular orbitals
--------------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
Unrecognized atomic symbol:  D
Symbol not recognized in MSubst.
Error termination via Lnk1e in C:\G03W\l101.exe at Fri May 22 14:03:25 2015.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    1 Scr=    1

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1樓 2015-05-22 14:17:03

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槍下游魂

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【答案】應(yīng)助回帖

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wl2422: 金幣+20, ★★★很有幫助 2015-05-22 15:13:01

同位素輸入錯(cuò)誤，高斯里沒有D這個(gè)元素，因?yàn)檫@只是H的同位素，同位素應(yīng)該用readiso或者atom（iso=x）來指定，具體請(qǐng)查閱高斯手冊(cè)。

贊一下(1人)

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2樓2015-05-22 15:08:00

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wl2422

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引用回帖:

2樓: Originally posted by 槍下游魂 at 2015-05-22 15:08:00
同位素輸入錯(cuò)誤，高斯里沒有D這個(gè)元素，因?yàn)檫@只是H的同位素，同位素應(yīng)該用readiso或者atom（iso=x）來指定，具體請(qǐng)查閱高斯手冊(cè)。

謝謝了，我查一下，不懂了再請(qǐng)教你啊

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3樓2015-05-22 15:13:43

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