From owner-chemistry@ccl.net Mon Oct 27 23:41:00 2014
From: "Radhika Narayanan radhika.narayanan.n|*|gmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Problem with the convergence of Maximium and RMS displacement
Message-Id: <-50647-141027233950-3191-ll8b5Fz/qSHWSV0uwO2qEg^_^server.ccl.net>
X-Original-From: "Radhika  Narayanan" <radhika.narayanan.n_-_gmail.com>
Date: Mon, 27 Oct 2014 23:39:48 -0400


Sent to CCL by: "Radhika  Narayanan" [radhika.narayanan.n- -gmail.com]
Dear all,

I am dealing with the IR spectra of organometallic compounds.While doing 
the optimization using DFT functional, I encounter the following trouble:

 Maximum Force            0.000079     0.000450     YES
 RMS     Force            0.000018     0.000300     YES
 Maximum Displacement     0.116059     0.001800     NO
 RMS     Displacement     0.028645     0.001200     NO

Error termination request processed by link 9999.

However, optimization at HF level using the same basis set gave a 
converged geometry.

 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001674     0.001800     YES
 RMS     Displacement     0.000428     0.001200     YES

What might be the reason for this error?Could anyone suggest a solution 
for this problem?

Thanks in advance,
sincerely,
Radhika