Read in data, then stop.

Final one-electron matrix will be printed.

Do 1 SCF calculation and then stop.

Set maximum number of atoms allowed in calculation.

All atomic orbital contributions to the MOs will be printed.

Specify alpha of the desired solvent.

The AM1 Hamiltonian will be used.

Set level of AMSOL printout.

Simulated annealing search for geometric minima.

Compute nonlinear optical properties using analytic gradient.

Define default preliminary periodic boundaries.

Specify beta of the desired solvent.

Use BFGS method in geometry optimization.

System has two unpaired electrons.

Final two-center bond order matrix will be printed.

Define central value of the band-pass filter.

Define half-width of the band-pass filter.

Use Kurtz's method for computing nonlinear optical properties in the genuine Cartesian frame.

Find transition state using CHAIN method.

Define the charge on the system.

Build trial path for CHN only.

Locate limitant transition state along CHN path.

Include n orbitals around the HOMO in the CI manifold.

Override degeneracy check.

Calculate charges and dipole moments for CI eigenstates.

Specify energy gap used to determine degeneracy.

Specify the maximum number of microstates.

Write details about the CI eigenstates to file.

Specify the number of final CI eigenstates to be calculated and printed.

Generate output options for CODESSA™ (Optimization plus Frequencies)

Generate output options for CODESSA™ (Optimization only).

Generate output options for CODESSA™ (Frequencies only).

Print heat of formation calculated in the COMPFG subroutine.

Enable use of the Connolly surface for the ESP calculation.

Print list of external contributors.

Invoke the COSMO solvation model.

Write out data for further COSMO processing.

Use crude rejection scheme.

Write details about the CI matrix diagonalization to file.

Define the maximum size of the trust radius.

Define the minimum size of the trust radius.

Turn on additional debug output.

RHF decet state required.

Specify the effective molecular radius of the desired solvent.

Specify a different point density for the Connolly surface.

Density matrix will be written to disk in ASCII format.

Density matrix will be written to disk in binary format.

Final density matrix will be printed.

Derivatives will be computed numerically.

Use Davidon-Fletcher-Powell rather than BFGS in geometry optimization.

Specify the dielectric constant for a SM5-organic calculation.

Constrain the ESP dipole moment as predicted by AMPAC's Coulson analysis.

Specify the x- component of the dipole moment.

Specify the y- component of the dipole moment.

Specify the z- component of the dipole moment.

Distance threshold for using two-point interaction approximation.

Define the dissociation threshold for CHN methods.

Define the initial trust radius.

RHF doublet state required

Outputs data for dynamic polarizability calculations.

Use the eigenvector following method to locate a minimum.

Print out HF eigenvalues at every step of the SCF procedure.

Energy will be partitioned into components.

Define solvent's dielectric constant.

Invokes the electrostatic potential method for charge calculation.

Unpaired spin density on atoms will be calculated.

First excited singlet state will be optimized.

Specify the fraction of non-hydrogenic solvent atoms that are carbon atoms contained in an aromatic ring.

Determine balance between energy and gnorm (MANNEAL only).

Specify the fraction of non-hydrogenic solvent atoms that are electronegative halogen atoms.

Require use of defined set of prototype MOs.

Determine equivalency of configurations during the clustering sort.

Final Fock matrix will be printed.

Force calculation for a Cartesian frequency analysis requested.

Define central value of the energy range.

Locate transition state(s) and intermediate point(s) along CHN path.

Specify the macroscopic surface tension of the desired solvent.

Simulated annealing search for extrema within an energy range.

Use a Gaussian, rather than uniform, random number generator for geometry displacement.

Override interatomic distance check.

Activate gradient test for accepting geometry steps.

Exit geometry optimizations when gradient norm falls below a specified value.

All gradient components and the gnorm will be printed.

Write out data for graphics in binary format.

Specify dimensions for a 2D reaction grid calculation.

Specify the source of the Hessian matrix.

Compute a few lowest Hessian eigenvalues.

Force 2-point formula to compute Hessian.

Force 4-point formula to compute Hessian.

Specify the heat of formation (kcal/mol) of the solute in the gas phase.

Minimum allowed step length for IRC/Path.

Computes hyperfine coupling constants for a UHF calculation.

Interatomic Distance Matrix will be printed.

Read final microstates from an ASCII file.

Cartesian force constants are output in the inertial frame..

Specify the index of refraction of the desired solvent. (Equivalent to REFRACT)

Follow the intrinsic reaction coordinate.

Final force matrix written to disk.

Choice of update method for the Hessian matrix.

All unique two electron integrals over CI-active MOs written to output file.

Use Kurtz's method for computing nonlinear optical properties in the inertial frame.

Do not reduce gradients in FORCE.

Compute the IR spectrum for a few lowest frequencies.

Output information on your AMPAC™ license.

Define periodic boundaries.

Use Lindh's method for initial guess for Hessian matrix.

Localized orbitals will be printed.

Minimize gradient using full Hessian.

Simulated annealing search for minima within an energy range.

All points of the Markov chains are written to channel 8.

Energies and AO coefficients of CI-active MOs printed to output file.

Print information about CI microstates and transitions.

Generates only microstates with spin = n.

The MINDO3 Hamiltonian will be used.

Reduce the output in the .vis file.

The MNDO Hamiltonian will be used.

The MNDOC Hamiltonian will be used.

The MNDO/d Hamiltonian will be used.

Specify eigenvector to follow during optimization.

Find molecular point groups and list tolerances.

Use specified value as tolerance to compute molecular point group.

Maximum charge for generated microstates

Perform a pseudo-Mulliken population analysis.

Define interval for producing quenching candidates at each temperature.

Constrains the spin multiplicity of the primary CI eigenstate to be n.

Always start SCF with a new guess density.

Minimize energy using full Hessian.

Define maximum value of criterion calls at a given temperature.

Suppress output of the .arc file.

RHF nonet state required

Specify P-RFO method for geometry projection.

Suppress output of the .out file.

Polarization energy computed with gas phase solvent wavefunction.

Skip quenching.

Elemental parameter set references will not be printed.

Suppress updating of the trust radius at Stage 3.

Suppress output of the .vis file.

Suppress output of Cartesian coordinates.

Define random number seed value.

Specify the number of segments per atom.

Change the number of surfaces used in the Connolly algorithm.

RHF octet state required

Initial density matrix read from binary file.

Initial density matrix read from ASCII file.

Specify minimum overlap between successive TS search vectors.

Configuration Interaction

Optimize left (reactant) starting geometry.

Optimize both the left (reactant) and right (product) starting geometries.

Optimize right (product) starting geometry.

Optimize both the right (product) and left (reactant) starting geometries.

Set the maximum number of geometry optimization cycles.

Overlap matrix will be printed.

Follow the descending reaction path.

Activate close contact penalty function.

Activate conformational penalty function.

Activate conformational penalty function within distinct groups.

Activate penalty function on the molecule's moments of inertia.

Override the default perturbative selection of microstates.

Resolve density matrix into sigma and pi bonds.

The PM3 Hamiltonian will be used.

Dump out the surface points and electrostatic potential values.

Define the energy window penalty coefficient.

Set verbosity of output.

Final Hessian matrix will be printed.

Define prototype MOs.

Explicitly invoke quadratically convergent SCF procedure.

RHF quartet state required

RHF quintet state required

Specify interval (in number of steps) for Hessian recalculation.

Reorder MOs.

Define the solvent's refractive index.

Calculation will be restarted using results from disk.

Spin-restricted Hartree-Fock calculation.

Propagate initial selection of microstates throughout a geometry optimization.

Adjust maximum criterion for accepting geometry steps.

Adjust minimum criterion for accepting geometry steps.

Specify spin state to follow.

Defines rotational symmetry.

Scale the P-RFO step.

Define the solvent's molecular radius.

The new SAM1 Hamiltonian will be used.

The new SAM1 Hamiltonian, with d-orbitals on I and Cl will be used.

Change the base scaling factor in the Connolly treatment.

Additional cycles for final convergence of wavefunction.

Define partial occupancy of the "virtual" CI-active MOs for a "half-electron" RHF SCF calculation.

SCF termination criteria computed based on specified value.

Localized MOs are produced by the SCF procedure.

Set limit on number of SCF iterations to specified value.

Monitor convergence in self-consistent field procedure.

Specify CI-active MOs in a S-CI calculation.

Specify the increment between multipliers for the Connolly surface.

Specify CI-active MOs in a SD-CI calculation.

Specify CI-active MOs in a SDT-CI calculation.

Print special information about your AMPAC license.

Specify energy gap used to determine eigenstate degeneracy.

RHF septet state required

RHF sextet state required

RHF singlet state required

Change the scaling factor when using MNDO ESP charges.

Request a calculation using the SM5.2 model.

Request a calculation using the SM5.2R model.

Request a calculation using the SM5C model.

Request a calculation using the SM5CR model.

Indicate which parameter set will be used in the SM5 calculation.

Final UHF spin matrix will be printed.

Specify half-width of the searched energy range.

Define maximum step size in the annealing search.

Specify step size for first coordinate in reaction grid calculation.

Specify step size for second coordinate in reaction grid calculation.

Define a lower bound for the step size (% of initial step).

Specify step size in numerical differentiation of Hessian.

Specify basis set to "deorthogonalize" the semiempirical density matrix.

Specify basis set to "deorthogonalize" the semiempirical density matrix.

Output information for input into SYBYL®.

Average charges which should have the same value by symmetry.

Symmetry conditions will be imposed.

Specify value of S_z.

Define time limit for calculation.

Starting "temperature" for the annealing procedure.

Print extra debugging output.

Solvation trapezoidal integration shell growth factor.

Thermodynamics calculation is done.

Print timings at various stages of the calculation.

Specify the decay constant in the temperature.

Permitted relative variation of a bond length from its initial value.

Solvation trapezoidal integration shell thickness.

Deletes the n lowest vibrations in a THERMO calculation.

Triplet state required.

Calculate the true solvation free energy.

Default method for geometry optimization using trust radii.

Default method for gradient minimization using trust radii.

Use the eigenvector following method to locate a transition state.

Simulated annealing search for extrema within an energy range.

A transition vector is provided for IRC or PATH.

Spin-unrestricted Hartree-Fock calculation.

Indicate that the microstates to be read in are fully consistent.

Specify an element's van der Waals radius.

Selected atomic orbital contributions to the MOs will be printed.

Weights for T.V. components will be provided for PATH.

End the quenching steps will full optimizations.

Specify surface generation procedure of Donald Williams.

Optimization to proceed in Cartesian space.