[cclib-users] Bug in reading MO values

[<Jer...@sa...>]

Dear CCLib developpers,

I noticed a bug when reading a gaussian log file when the energy of the =
deepest orbital cannot fit in the formated 9 char .
Maybe this is due to the 2 iodines in this molecule (di-iodophenyl) or =
to the Dgauss DZVP basis set used.

Of course the bug occures by the python command :=20
float("**********"), in Logfile.parse.float(), line 188 of =
logfileparser.py
=20
Here is an extract of the gaussian output.
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- =
********************-176.38175-176.37760-165.76438
 Alpha  occ. eigenvalues -- =
-165.76230-165.76225-165.76023-165.75813-165.75807
 Alpha  occ. eigenvalues --  -35.82446 -35.82036 -31.33591 -31.33183 =
-31.33009

Kind regards.
--=20
J=E9r=F4me Kieffer (PhD)
Molecular modeling @ RIC=20
Sanofi-Aventis Sisteron
Tel: +33 (0)4.92.33.31.98