Multiple fixes (#2)

- thermostatistical correction refined

- checked for wrong functional in TM/control file

-  fixed wrong or missing PATH handling of external programs

-  fixed ORCA version-number read in

- increased memory for TM rpacor (shielding constant) calculations

- added error to be reprinted if high RMSD between DFT and GFN geometries for thermostatistical correction

- reformatted parts of the code

Author: fabothch