Keyword PRINT

Optional printing can be activated with this keyword.
Options:

	AUXIS		Print auxiliary function table.
	BASIS		Print molecular orbitals in long format.
	C6		Print C$_6$ coefficients.
	CGTO		Print GTO contraction table.
	CIS		Print CIS three-center electron repulsion integral batching.
	CON		Print MD constraints.
	COORD		Print primitive internal coordinates.
	CP		Print critical points during Bader population analysis.
	DE2		Print Hessian matrix.
	DEBUG		Generate debug output.
	ECP		Print ECP table.
	EMBED		Print embedding charges.
	ERIS		Print three-center electron repulsion integrals.
	FIT		Print preconditioned conjugate gradient cycles.
	FUKUI		Print Fukui matrices.
	G		Print auxiliary function Coulomb matrix.
	GRID		Generate full grid output.
	GTO		Print primitive GTO table.
	IRC		Print verbose IRC output.
	KS		Print Kohn-Sham and core Hamiltonian matrix.
	MAX=$<$Integer$>$		Maximum number of SCF cycles with print output.
	MCP		Print MCP table.
	MD		Print verbose MD simulation output.
	MOE		Print molecular orbital energies and occupations.
	MOS		Print molecular orbital energies, occupations and coefficients.
	NMR		Print full NMR output.
	NOGEO		Suppress geometry output.
	MAG		Print full magnetizability output.
	NIA		Print NIA CPKS cycles.
	NQR		Print full NQR output.
	OPT		Generate full optimization output.
	ORTHO		Print orthogonalization matrix ${\mbox{\boldmath$S$}^{-1/2}}$.
	P		Print density matrix.
	POPAN		Generate full population analysis output.
	R		Print response matrix.
	RAM		Print RAM allocation table.
	S		Print overlap matrix.
	SADDLE		Print verbose saddle-point interpolation output.
	SCF		Print SCF cycles which are usually omitted during, for example, optimization and frequency analysis.
	SYMMETRY		Generate full symmetry output.
	T		Print kinetic energy matrix.
	TB		Print tight-binding matrices.
	TD		Print full TDDFT output.
	VERBOSE		Print verbose information regarding the SVD procedure.
	XCE		Generate full exchange-correlation energy output.
	XCV		Generate full exchange-correlation potential output.
	XRAY		Generate full x-ray spectroscopy output.

Description:
The MAX option specifies the number of SCF cycles with active print output. All matrices that are changing during the SCF (e.g. P, KS, MOS, etc.) can be printed for each cycle. The following example activates the printing of the density matrix in the first 10 SCF cycles:

 PRINT MAX=10 P

The printing of molecular orbitals can be limited with the MOS option. The input MOS = <First> - <Last> specifies that only the MOs in the range from <First> through <Last> are printed. Here, <First> and <Last> refer to the (integer) indices of the molecular orbitals. With the MOE option, printing of the molecular orbital coefficients can be suppressed. This is recommended for larger basis sets if only MO energies are of interest. To print the orbital energies, occupation numbers, and coefficients of the orbitals 10 through 25 the following input can be used:

 PRINT MOS=10-25

If only orbital energies and occupation numbers are of interest the input can be modified to:

 PRINT MOE=10-25

In general, several print options such as MD, OPT, etc. will produce rather large outputs. In particular, the DEBUG option enables the printing of all matrices! Of course such an output is huge, even for small systems. Note also that the DEBUG option and some other PRINT options are only available in serial runs.