Subject: g03 optimised geometry becomes unoptimised after freq calculation

From: eric breynaert <eric.breynaert..at..agr.kuleuven.ac.be>
Date: Mon, 06 Sep 2004 13:11:35 +0200

dear ccl'ers,

I'm doing dft (ub3lyp/lanl2dz) calculations on technetium compounds. After 
a geometry optimisation, i always run a stabe=(opt) and then a freq 
calculation.

          Item               Value     Threshold  Converged?
  Maximum Force             .000043      .000450     YES
  RMS     Force             .000007      .000300     YES
  Maximum Displacement      .000646      .001800     YES
  RMS     Displacement      .000162      .001200     YES
  Predicted change in Energy=-3.998357D-08
  Optimization completed.
     -- Stationary point found.

Stable reports ->wavefunction  stable under the perturbations considered
At the end of the freq calculation the geom optimisation params become

          Item               Value     Threshold  Converged?
  Maximum Force             .004051      .000450     NO
  RMS     Force             .001202      .000300     NO
  Maximum Displacement      .126525      .001800     NO
  RMS     Displacement      .018760      .001200     NO
  Predicted change in Energy=-1.029330D-03

Can anyone explain this ? What happens ?

Thanks in advance,

Eric Breynaert

PS: How can i subscribe to this list. I tried mailing to both adresses 
listed on the website, but that didn't have any result.

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