Subject: Problems running CAS using G98

From: rubenmp[at]correo.uniovi.es
Date: Mon, 06 Oct 2003 16:58:54 +0200

Dear all,

While trying to perform a CAS(5,5)/cc-pVQZ calculation using G98 
the program does not work properly due to a failure in the algorithm.
Attached please find the most relevant information about the calculation,

Can I modify the input in such a way that let me perform this calculation?

Thanks to everybody

Ruben

Rubin Meana Paqeda
Laboratorio de Qummica Computacional. 
Dpto de Qummica Fmsica y Analmtica. Facultad de Qummica. Universidad 
de Oviedo. C/Julian Claverma 8, 332006  Oviedo, Principado de Asturias,
Spain
e-mail:rubenmp[at]correo.uniovi.es
Tel. +985105016
Fax  +985237850

========================================================
 Entering Gaussian System, Link 0=g98
 Input=casiaddqz.com
 Output=casiaddqz.log
 Initial command:
 /soft/gaussian/g98/l1.exe /scratch/qig0pgb/CBS/Gau-6105.inp -scrdir=/scratch/qig0pgb/CBS/
 Entering Link 1 = /soft/gaussian/g98/l1.exe PID=      6106.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
  
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) 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 98, Revision A.7,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., 
 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, 
 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, 
 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, 
 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, 
 K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
 J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, 
 B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 
 R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
 C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, 
 P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, 
 C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, 
 Gaussian, Inc., Pittsburgh PA, 1998.

 *****************************************
 Gaussian 98:  SGI64-G98RevA.7 11-Apr-1999
                26-Sep-2003 
 *****************************************
 %mem=750MB
 %rwf=rut52
 %scr=rut52
 %nosave
 %chk=rut52
 Default route:  MaxDisk=2040MW
 ----------------------------------------------------------------------
 #p CAS(5,5)/cc-pVQZ fopt(calchffc) freq(noraman) IOP(6/7=3) scf(MAxCyc
 le=400) guess(read,save) geom(allcheck) MAxDisk=20GB
 ----------------------------------------------------------------------
 1/10=4,18=20,29=7,38=1/1,3;
 2/9=110,14=103/2;
 3/5=16,6=2,25=1,32=1/1,2,3;
 4/5=1,7=6,17=5,18=5/1,5;
 5/5=2,7=400,17=1000000/10;
 6/7=3,8=2,9=2,10=2,28=1/1;
 7/10=1,18=20,25=1/1,2,3,16;
 1/10=4,18=20/3(1);
 99//99;
 2/9=110/2;
 3/5=16,6=2,25=1,32=1/1,2,3;
 4/5=5,7=6,16=2,17=5,18=5/1;
 5/5=2,7=400,17=1000000,23=1,38=4/10;
 7//1,2,3,16;
 1/18=20/3(-5);
 2/9=110/2;
 6/7=3,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
***************************
   289 basis functions      484 primitive gaussians
    17 alpha electrons       16 beta electrons
       nuclear repulsion energy        72.4637699915 Hartrees.
 Leave Link  301 at Fri Sep 26 13:15:16 2003, MaxMem=   98304000 cpu:       0.3
***************************
   289 basis functions      484 primitive gaussians
    17 alpha electrons       16 beta electrons
       nuclear repulsion energy        72.4637699915 Hartrees.
 Leave Link  301 at Fri Sep 26 13:15:16 2003, MaxMem=   98304000 cpu:       0.3
 Leave Link  601 at Sat Sep 27 18:47:39 2003, MaxMem=   98304000 cpu:      13.6
 (Enter /soft/gaussian/g98/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Density matrix is not symmetric, so symmetry will not be used here.
 Leave Link  701 at Sat Sep 27 18:48:02 2003, MaxMem=   98304000 cpu:      22.3
 (Enter /soft/gaussian/g98/l702.exe)
 No algorithm selected, NAlg=7.
 Error termination via Lnk1e in /soft/gaussian/g98/l702.exe.
 Job cpu time:  1 days  5 hours 23 minutes 43.7 seconds.
 File lengths (MBytes):  RWF=   54 Int=    0 D2E=    0 Chk=    9 Scr=    5