Subject: CCL: Help with Gaussian error message

From: Connie Chang <cc236.-at-.ccmr.cornell.edu>
Date: Fri, 11 Jun 2004 15:10:31 -0400 (EDT)

Hi --

I'm doing a (what I thought was simple) test job of benzene using B3LYP
and the 6-31G* basis set.

The neutral case completed without a problem.  But when I put a charge on
it, the job terminated with the following error message that I hadn't seen
before:

No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Fri Jun 11 14:36:46 2004, MaxMem=    6291456 cpu: 1.0
 (Enter C:\g03w\l9999.exe)

BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME.
     -- E.P.WHIPPLE
Error termination request processed by link 9999.
Error termination via Lnk1e in C:\g03w\l9999.exe at Fri Jun 11 14:36:47 2004.
Job cpu time:  0 days  1 hours 44 minutes  9.0 seconds.
File lengths (MBytes):  RWF=     22 Int=      0 D2E=      0 Chk= 5 Scr=      1

I don't understand what's going on.  Could this have something to do with
the fact that Gaussian gave up on the optimization?  Gaussian had gotten
the RMS Displacement and the Maximum Displacement to converge, but not the
RMS and Maximum Force.  It stopped the optimization because the max number
of steps had been reached.

Any insight would be very helpful.

Thanks!

Connie Chang