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Overlay 99

IOp(99/5)

Controls handling of the checkpoint file.

0 The run is an optimization or frequency run, so both the permanent and restart files are in the checkpoint file. Delete the restart information if the run is finishing normally (I.E. if the error termination ILSW bit is not set).
1 The run is not an optimization. Save the permanent information (MOS, basis set info etc.) on the checkpoint file.
2 Do not write anything to the checkpoint file.
3 Archive data from the checkpoint file.
4 Restart a multi-step job, recovering data from the checkpoint file and figuring out which job step to run next and whether it needs restart if an optimization or numerical frequency.
5 Save data on the checkpoint file, but don’t remove extra data (i.e., if a new version was not generated in this step).
0x Defaults to 1.
1x Remove Cartesian force constants from chk file if this is not a frequency job.
2x Leave Cartesian force constants on the chk file even if this is not a frequency job.

IOp(99/6)

Controls output of data files for other programs.

0 No PolyAtom output.
1 PolyAtom output in working precision to Fortran unit 8.
00 No GVB2P5 trans file.
10 GVB2P5 trans file to unit 14.
100 WFN file output.
200 WFNX file output.
1000 Use natural orbitals in WFN file.
10000 Regular WFN/WFNX file.
20000 WFN/WFNX file should include magnetic orbital derivatives.
30000 WFN/WFNX file should include GIAO magnetic orbital derivatives.
100000 Write generate matrix element file.

IOp(99/7)

Controls whether MOs are written to the polyatom integral tape in LANL style.

0 No.
1 Yes.

IOp(99/8)

Reading temperature, pressure, and isotopes during multi-step energy calculations.

0 Default (same as 1).
1 No, use defaults.
2 Yes.

IOp(99/9)

Controls archiving of dipole moment and other electric field
derivatives, except for archiving from the checkpoint file.

0 Archive all as is.
1 Archive all, but rotates to z-matrix orientation first.
2 Don’t archive.

IOp(99/10)

Controls punching of assorted information (i.e., formatted output to unit 7).

0 Nothing.
1 Title.
2 Atomic numbers and coordinates in format (I3,3D20.12).
4 Derivatives (forces and force constants) in format (2X,3D20.12). These are in the Z-matrix orientation.
8 The archive entry. This is independent of normal archiving to the main file.
16 An input deck for HONDO.
32 The molecular orbitals, in format suitable for Guess=Cards, in the standard orientation.
64 A GAMESS input deck.
128 The natural orbitals generated by link 601.
256 A WFN file for PROAIMS.
512 Use natural orbitals in WFN file.
1024 Output hyperfine tensors as input to Pickett’s program (sent to the output file).
2048 Read a list of atoms to use in the Pickett input.

IOp(99/11)

Which type of database to update.

0 Default (3).
1 Old format.
2 New format.
3 Both.

IOp(99/12)

Flag for coordinate optimization.

0 No.
1 Yes; remove /ZMat/ and /ZSubst/ from the RWF and checkpoint files.

IOp(99/13)

Whether this is the end of the job step.

0 Default (Yes).
1 Yes.
2 No.
3 Go back to Link 1.

IOp(99/14)

Whether to attempt to express the final optimized structure in terms of the input z-matrix.

0 Yes if there are 20 or fewer atoms.
1 Yes.
2 No.
3 Yes, and update RWFs.

IOp(99/15)

Act as though in multi-step job type IOp(15).


IOp(99/16)

Treat the job as type (Info(7)) given by IOp(16).


IOp(99/17)

Override multi-step job defaults.

NNN Treat as MSJDon = IOp(17) step in a multi-step job.
Mxxx MSJOpt M from L1. If M=2, do not abort if no force constants are found. If M≥2, skip any later optimization steps.

IOp(99/18)

How many virtual orbitals to include in the WFN file.

0 Default (None).
-1 Include all virtual orbitals.
N Include N virtual orbitals.

IOp(99/19)

Generation of archive entry.

0 Default, generate archive entry unless the job is flagged for error termination or the job was marked by l1 as not archivable.
1 Generate the entry ignoring the l1 flag.
2 Do not generate the entry.

IOp(99/20)

Saving atomic charges as MM charges.

0 Default (No).
N Save charge type N-1 as MM charges.

IOp(99/22)

Compress files.

0 Default (3).
1 Compress chk.
2 Compress all files.
3 Do not compress.

IOp(99/23)

MinPSp for compression.


IOp(99/24)

MaxPCp for compression.


IOp(99/33)

Controls debug print.

0 No debug print.
1 Debug print.

IOp(99/125)

Options for matrix element file; see WrtUnF.


Last updated on: 21 October 2016. [G16 Rev. A.03]