Use the scratch file for the overall organization of the programs: scriHCNntVRI it calls the single FORTRAN procedures and organizes the interplay all programs are translated by g77 HCNvriX.f -o HCNvriX with X=1,2,3,4,5, or ReadOUT The Gamess-US is a binary file in the working directory with name pcgamess Output protocol is the file hcnVprotocol.txt Also on the screen a long output emerges. That output can be stored also by using scriHCNntVRI > test_protoXXX.txt Of course, a lot of different data files are used by the diverse programs A mathematica input file is 'chain.dat', however, usually, there are too much brackets, and the iteration files emerge too often: delete , to leave to every iteration number exactly one file, it is used in the notebook: HCN09Vri4FigB.nb