@Gerhard: I must say I have seen much worse here on this mailing list, and I suspect Sunday may be a perfectly regular workday for her.
That said, there is something strange with this calculation, as people more knowledgeable than me already noted. Did you change something fundamental between calculations, or might two different jobs have run in the same work directory ? It might help to see your case.in1 and/or case.struct as well. -- Dr. Martin Kroeker mar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html