Subject: CCL: G94: framework group - mol fragments encoding

From: Andrei Kutateladze <[email-masked]>
Date: Fri, 27 Mar 1998 16:41:58 -0700

Dear CCLers,

a colleague of mine has encountered the following
error/crash message and I was unable to solve her problem.
After several geometry cycles an HF job crashes with:

"Omega: Change in point group or standard orientation".

The full point group, however, did not really change, it is
D3H throughout.
The only difference between the very last and the previous
geometry was in:

    Framework group  D3H[3C2(NNN.B)...

    Framework group  D3H[3C2(B.NNN)...

(The molecule has B-N3 fragments).

Any ideas? what is the significance of NNN.B being changed
into B.NNN ?
Would this affect the largest Abelian subgroup?

Thanks in advance,

Andrei Kutateladze

Assistant Professor of Chemistry and Biochemistry
University of Denver
[email-masked]