Subject: ONIOM optimization

From: Satyan Sharma <satyan*at*sun3.oulu.fi>
Date: Mon, 31 May 2004 12:22:39 +0300 (EEST)

Dear CCLers,
I am trying to do ONIOM optimization on a bit large system(~450 atoms).
Could anybody please help me with the problem i am facing in optimization
of the system. Any possible workarounds. This is the end part of log file.

     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ     -NaNQ     -NaNQ     -NaNQ
     Eigenvalues ---      -NaNQ     -NaNQ
 RFO could not converge Lambda in  999 iterations.
 Linear search skipped for unknown reason.
 Error termination via Lnk1e in
/v/aix51_rs/appl/chem/gaussian/g03/l103.exe at Thu May 27 15:54:02 2004.
 Job cpu time:  0 days 20 hours 17 minutes 39.8 seconds.
 File lengths (MBytes):  RWF=     63 Int=      0 D2E=      0 Chk=     28
Scr=      2

real   107134.58
user   71573.08
sys    1487.28

regards,
Satyan