From owner-chemistry@ccl.net Tue Sep 5 09:32:00 2006 From: "Eric German ernst_german(~)yahoo.com" To: CCL Subject: CCL:G: problem with BSSE Message-Id: <-32480-060904083259-12345-EUHSIZJ0NH8yFYOKuZpMkA*|*server.ccl.net> X-Original-From: Eric German Content-Transfer-Encoding: 8bit Content-Type: multipart/mixed; boundary="0-487934884-1157445730=:15539" Date: Tue, 5 Sep 2006 01:42:10 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Eric German [ernst_german::yahoo.com] --0-487934884-1157445730=:15539 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Id: Content-Disposition: inline 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 __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-487934884-1157445730=:15539 Content-Type: text/plain; name="pdh.dat" Content-Transfer-Encoding: base64 Content-Description: 1558465185-pdh.dat Content-Disposition: attachment; filename="pdh.dat" JWNoaz1wZGgKJU1lbT01MDAwMDAwMAojdGVzdCAgQjNMWVAvR2VuICBQc2V1 ZG89UmVhZCAgU0NGKE1heEN5Y2xlPTE1MCxDb252ZXI9NSkgCklPcCg1LzQ0 PTk5MzAyKSBQT3B0KE1heEN5Y2xlPTEwMCkgIE1hc3NhZ2UKCnBkaCBCU1NF CgowIDEKUGQKSCAgIDEgYQoKYT0xLjUKCjIgTnVjIDAuMCAKCkggMApjYy1w VkRaCioqKioKMSAKTEFOTDJEWgoqKioqCgpQZCAwCkxBTkwyCgogCgoKCg== --0-487934884-1157445730=:15539 Content-Type: text/plain; name="pdh.log" Content-Description: 3164453094-pdh.log Content-Disposition: inline; filename="pdh.log" 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 --0-487934884-1157445730=:15539 Content-Type: text/plain; name="com.txt" Content-Description: 4101646730-com.txt Content-Disposition: inline; filename="com.txt" %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 --0-487934884-1157445730=:15539--