Alex Granovsky
gran@classic.chem.msu.su
normally, it will take several dozens of geometry update steps.
To speed up convergence, I'd suggest you to use delocalized
coordinates (DLCs). To this end, add $contrl nzvar=1 $end to
your input and resubmit. Do not forget to update geometry using
the best one (i.e. the one having the lowest energy).
Kind regards,
Alex Granovsky
On Fri Sep 27 '13 3:17pm, aiyixin wrote
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>Hi prof.
>the geometry optimization have run so long? when it wil converge? please help me check the log file.thank you very much!