This output specification keyword allows the user to “punch”—in more modern parlance, send to a separate output file—useful information at various points in the calculation. The output is disposed of in whatever manner is usual for Fortran alternate-unit output under the appropriate operating system (for example, unit 7 is sent to the filefort.7under UNIX). Options are used to specify what information should be output. All of these options can be combined, except that only one ofMOandNaturalOrbitalscan be requested. Note, however, that they are distinct and non-interacting. For example,Punch(MO, GAMESS)sends both the molecular orbital and GAMESS input information to the file; it doesnotformat the MO information in GAMESS input format.
Archive
Requests that a summary of the important results of the calculation be punched. This output is in the same format used by the Browse Quantum Chemistry Database System.
Title
Punches the title section.
Coord
Punches the atomic numbers and Cartesian coordinates in a form which could be read back into Gaussian.
Derivatives
Punches the energy, Cartesian nuclear coordinate derivatives, and second derivatives in format 6F12.8, suitable for later use withOpt=FCCards.
MO
Punches the orbitals in a format suitable forGuess=Cardsinput.
NaturalOrbitals
Punches natural orbitals (for the density selected with theDensitykeyword).
HondoInput
Punches an input deck for one version of Hondo, which is probably easily modified to fit most others.
GAMESSInput
Punches an input deck for GAMESS.
All
Punches everything except natural orbitals.
Last update: 23 April 2013