Hi, all.

    Today I met a problem about failure of SCF convergence in freq
calculation after the geom opt calculation.

The end of logfile says
" <Feb18-2006> <23:36:46> More iterations needed. NOT CONVERGED
 <Feb18-2006> <23:36:54> 300 ErrMat 0.00000365 MaxEl -0.00000128
 <Feb18-2006> <23:36:55> >>>> TOTEN
 <Feb18-2006> <23:37:14> >>>> POPAN
 <Feb18-2006> <23:37:14> >>>> DEBYE
 <Feb18-2006> <23:37:14> >>>> AMETS
 <Feb18-2006> <23:37:14> SCF NOT COMPLETELY CONVERGED
 <Feb18-2006> <23:37:14> STOP GEOMETRY ITERATIONS
 <Feb18-2006> <23:37:14> NORMAL TERMINATION
 <Feb18-2006> <23:37:14> END
"
   I customized the same parameter in opt and the following freq calculation
in SCF block, shown as
"scf
 iterations 300
 converge 1e-7 1e-6
 Mixing 0.2
end
"
  Other option was
 converge grad=1e-4 in opt;
 Integration 5.5 in opt , 6.5 in freq;

   In opt, SCF convergence was OK, while in freq, it failed in " Frequency
Displacement 29".

   Cartesian coordinates was employed in both calculations of the "
lanthanide + alkane " system.

   So, what's the matter of my calculations ?

   Thanks in advance.

   Best regrads

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