Firefly: add unconverged GeoOpt for testing optdone
ADF: add GeoOpt with FULLSCF option in both ADF 2013 and 2014 (see cclib/cclib#83)
GAMESS-UK: add unused files from unit test suite (which was expanded in cclib/cclib#139)
GAMESS-UK: add unused files from unit test suite (cclib/cclib#139)