CCL:G: problem with BSSE
- From: Eric German <ernst_german+/-yahoo.com>
- Subject: CCL:G: problem with BSSE
- Date: Tue, 5 Sep 2006 01:42:10 -0700 (PDT)
Dear friends,
I tried to calculate the BSSE in gaussian03. However,
I failed to ran my *.com file. Would you please help
me. I attach my *.com and *.log files.
Many thanks in advance.
Eric German, Chemical Engineering Dept, Technion,
Haifa
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%chk=pdh
%Mem=50000000
#test B3LYP/Gen Pseudo=Read SCF(MaxCycle=150,Conver=5)
IOp(5/44=99302) POpt(MaxCycle=100) Massage
pdh BSSE
0 1
Pd
H 1 a
a=1.5
2 Nuc 0.0
H 0
cc-pVDZ
****
1
LANL2DZ
****
Pd 0
LANL2
Entering Gaussian System, Link 0=g03
Initial command:
/usr/local/g03/l1.exe /gtmp/Gau-284001.inp -scrdir=/gtmp/
Entering Link 1 = /usr/local/g03/l1.exe PID= 284024.
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.05,
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: SGI64-G03RevB.05 8-Nov-2003
5-Sep-2006
******************************************
%chk=pdh
%Mem=50000000
----------------------------------------------------------------------
#test B3LYP/Gen Pseudo=Read SCF(MaxCycle=150,Conver=5) IOp(5/44=99302)
POpt(MaxCycle=100) Massage
----------------------------------------------------------------------
--------
pdh BSSE
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Pd
H 1 a
Variables:
a 1.5
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! a 1.5 estimate D2E/DX2 !
------------------------------------------------------------------------
Number of steps in this run= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Pd
2 2 H 1 1.500000( 1)
------------------------------------------------------------------------
Symmetry turned off by external request.
Framework group C*V[C*(HPd)]
Deg. of freedom 1
Rotational constants (GHZ): 0.0000000 224.9898601 224.9898601
Unrecognized atomic symbol Nuc
Error termination via Lnk1e in /usr/local/g03/l301.exe at Tue Sep 5 05:46:32
2006.
Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr=
1
%chk=pdh
%Mem=50000000
#test B3LYP/Gen Pseudo=Read SCF(MaxCycle=150,Conver=5)
IOp(5/44=99302) POpt(MaxCycle=100) Massage
pdh BSSE
0 1
Pd
H 1 a
a=1.5
2 Nuc 0.0
H 0
cc-pVDZ
****
1
LANL2DZ
****
Pd 0
LANL2