Usage: myreport [-u unit] [-h] [--version] [OutputFiles] -u unit Unit of energy to be used (default kcal/mol) kJ kJ/mol eV eV cm-1 cm-1 au Hartree --version Version of myreport -h Help function (this message) Example: Unit: kJ/mol Output #mm #deloc #geo status gmax ener S^2 Symm -------------------------------------------------------------------------------------------------------------------------------------------------- ts_ic-dha_2_3.2219339.out 2031 255 44 Ready 0.00007968 -45979.0998 2.034 NOSYM ts_ic-dha_2_5.2219181.out 1776 258 67 Ready 0.00007982 -45991.1115 6.382 NOSYM ts_sc-dha_2_3.2219340.out 1403 258 44 Ready 0.00009077 -45986.7477 2.042 NOSYM ts_sc-dha_2_5.2219186.out 1809 258 26 Ready 0.00009254 -45997.4594 6.410 NOSYM Total number of iterations : 181