I used material app’s dmol3 module for geometry optimization and then I calculated its energy for some of gas phases and i actually had the outmol file which allows me to obtain DOS, population analysis and anything i checked in properties window. But in solvent model or other gas phases for this non-periodic nanotube, the software does not give me the outcome file which should be in ‘.outmol’ format, although it tells me that the job finished successfully?!