From owner-chemistry@ccl.net Sun Jan 13 20:50:01 2013
From: "Raphael Martinez raphaelmartinez1983(-)gmail.com" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL:G: CPHF failed to converge in LinEq1
Message-Id: <-48062-130113204930-27498-nUbWYbG+otBbgDgCvY8d+A#server.ccl.net>
X-Original-From: "Raphael  Martinez" <raphaelmartinez1983()gmail.com>
Date: Sun, 13 Jan 2013 20:49:29 -0500


Sent to CCL by: "Raphael  Martinez" [raphaelmartinez1983+*+gmail.com]
I have this unexpected error using gaussian 09 while trying to optimized a molecule that contains benzene rings conjugated through vinyl groups (0 1).

CPHF failed to converge in LinEq1.
Error termination via Lnk1e in /soft/gaussian/g09.c01/g09/linda-exe/l508.exel

Any ideas how to fix this?

Here is the command line of my input,
 # opt=calcfc m062x/6-311+g(d,p) SCF=(qc,MaxCycle=4100)

The reason for the qc, and maxcycle=4100 is because the calculation was failing with a Convergence failure -- run terminated.Error termination via Lnk1e in .../g09/l502.exe. So I have to go extreme and type qc and 4100 max cycles. It is also worth to mention that I was able to run the optimization with out the "+".

Thanks a lot for the help