Regressions: fix identification of files not registered in regressionfiles.txt
Regressions: add unconverged gopt for NWChem and test optdone (see #103 for details)
Molpro: minor fix for subtle formatting differences (seen in regressions Molpro2012/dvb_gopt_unconverged.out
Regressions: add unconverged gopt for Molpro and test optdone (see #103 for details)