From owner-chemistry@ccl.net Mon Oct 22 20:08:01 2007
From: "Shina Kamerlin skamerli:_:usc.edu" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: Problem with Gaussian opt(EF,TS)
Message-Id: <-35449-071022152708-23242-MB2qhHBMN7i+opuXdNrUiQ^server.ccl.net>
X-Original-From: "Shina  Kamerlin" <skamerli---usc.edu>
Date: Mon, 22 Oct 2007 15:27:04 -0400


Sent to CCL by: "Shina  Kamerlin" [skamerli],[usc.edu]

Hello all,

I am having problems using Gaussian's opt(EF,TS), in that I get the following error message:

************************************************
 ** ERROR IN INITEF. NUMBER OF VARIABLES (111) **
 **   INCORRECT (SHOULD BE BETWEEN 1 AND 50)   **
 ************************************************

I have gotten variations of this before for other structures where then I got NUMBER OF VARIABLES (0) instead of 111. This is a problem I have only had with G03 (which my new research group uses), never with G98, and it occurs mainly with larger structures, in this case 40 atoms. I'm using B3LYP/6-31+G*. I did a More O'Ferrall-Jencks plot in solution, so I am fairly sure that this structure is almost at the transition state. Someone posted this previously and it was suggested that they use ZMAT rather than Cartesian coordinates. I have tried both and get the same error message. I have tried other alternatives, like for instance using just TS or trying GDIIS, but its a difficult structure and I am fairly sure the only way to get this TS is using EF. Has anyone had this problem before, and does anyone know what is going on? I have never had this problem using EF before.

Thanks,

Shina Lynn Kamerlin