ASCII Output Files with Atomic Coordinates

You may want to have a special result file that contains the atomic coordinates corresponding to all the geometries processed in the calculation, for instance to feed it to a 'movie' generator to display the development of an optimization run. This is regulated with the key FILE:

FILE filetype filename { filetype2 filename2 }

filetype

Specifies the format of the output. Currently supported are three varieties: MOPAC, mol and xyz

filename

The file to which the output is written; the file should not yet exist. The name may include a full or relative path with respect to the directory where the calculation runs.

The same input record may contain any number of pairs-of-arguments, for instance to specify that both a mol-type and a xyz-type result file are to be generated. The key may also occur more than once in the input stream, in which case the argument lists are effectively all concatenated (by the program).