Subject: Restartig Gaussian again

From: Xose Manuel Valladares Pernas <[email-masked]>
Date: Thu, 22 Aug 1996 12:16:05 +0200 (MET DST)

Hello.
Two weeks ago I posted a question about resarting jobs in Gaussian. I 
received a lot of answers (thank you very much to the people who wrote) 
but I was not able yet to fix the problem. Some people said that the 
problem could be in the localization of the chk file but it was not true
because I wrote all the path and the problem persists.
I think (like Edward Grice and Sang Joo Lee proposed) that the error is 
in the #997 subfile which contains the common block /MOL, but I don't 
know what to do. I have submited all the files of the process to see if 
someone could give me a final solution:

The first input file is

%chk=/home/usc/fa/jvp/gaussian/co3.chk
%RWF=/home/usc/fa/jvp/gaussian/cob.rwf
#BP86 / LANL2DZ SCF(DIIS) OPT

Trimero de Cobalto
	
0    8
Co
Co    1     1.5
Co    2     1.5      1      60.

And the final part of the output was

 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00d-04
 Density has only Abelian symmetry.
 Restarting both DIIS and incremental Fock formation.
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UB-P86) =  -434.470843302     A.U. after   65 cycles
             Convg  =    0.2682d-01             -V/T =  2.5922
             S**2   =  15.7598
 Annihilation of the first spin contaminant:
 S**2 before annihilation    15.7598,   after    15.7500
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /opt/g94/l502.exe.
 Job cpu time:  0 days  0 hours  8 minutes 26.4 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    1 Scr=    1

Then I sent the restarting file:

%chk=/home/usc/fa/jvp/gaussian/co3.chk
%RWF=/home/usc/fa/jvp/gaussian/cob.rwf
#BP86 / LANL2DZ SCF(DIIS) OPT(restart)

and the output was

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Restoring state from the checkpoint file 
"/home/usc/fa/jvp/gaussian/co3.chk,-1"
 .
 FILEIO OPERATION ON NON-EXISTANT FILE.
 FILEIO: IOPER= 2 IFILNO(1)=  -997 LEN=    4504 IPOS=       0 Q=          
5887232

 dumping /fiocom/, unit = 1 nfiles = 17 sizext =    524288 winblk =  512
                   defal = t lstwrd =   1244160

 number         0        0        0        0        0      503      508
 base        9216    14336     7680     2560    37376    19456     8192
 end        11776    17408     8192     7168  1244160    27856     8207
 end1       11776    17408     8192     7168  1244160    28160     8704

I made  a chkchk of the chekpoint file:

 Checkpoint file co3.chk:
 No title or route information found.
 SCF restart data present.

Thank you again to the people who writes and sorry if the message is too 
large.
					Manuel