2.4. Control of Output

ORCA provides various options to control the amount of printed output. This is specifically important as some methods and protocols can create very large amount of output and data. General control of the output is provided by the PrintLevel and Print[<option>] keywords in the %output block: PrintLevel can be used to select certain default settings for the print array. Specifying Print after PrintLevel can be used to modify these defaults.

%output
  PrintLevel     Normal
  Print[ Flag ]  0  # turn print off
                 1  # turn print on
                 n  # some flags are more sophisticated
end

2.4.1. Print Options

A detailed list of options for PrintLevel and Print is given in table Table 2.6. A list of option toggled by each printlevel can be found in Table 2.7.

Table 2.6 %output block input keywords and options for print control.

Keyword	Option	Description
PrintLevel	nothing	Deactivates output printing
	mini	Sets printlevel to mini
	small	Sets printlevel to small
	normal	Sets printlevel to normal (default)
	maxi	Sets printlevel to maxi
	large	Sets printlevel to large
	huge	Sets printlevel to huge
	debug	Sets printlevel to debug
Print[ <option> ]	P_InputFile	Echo the input file
	P_Cartesian	Print the cartesian coordinates
	P_Internal	Print the internal coordinates
	P_Basis	\(=1:\) Print the basis set information
		\(=2:\) Also print the primitives in input format
	P_OneElec	Print of the one electron matrix
	P_Overlap	Print the overlap matrix
	P_KinEn	Print the kinetic energy matrix
	P_S12	Print the S\(^{-1/2}\) matrix
	P_GuessOrb	Print the initial guess orbitals
	P_OrbEn	\(=1:\) Print orbital energies up to LUMO+9
		\(=2:\) Print all orbital energies
	P_MOs	Print the MO coefficients on convergence
	P_Density	Print the converged electron density
	P_SpinDensity	Print the converged spin density
	P_EHTDetails	Print initial guess extended Hückel details
	P_SCFInfo	Print the SCF input flags
	P_SCFMemInfo	Print the estimated SCF memory requirements
	P_SCFIterInfo	\(=1:\) Print short iteration information
		\(=2:\) Print longer iteration information
		\(=3:\) In a direct SCF also print integral progress
	P_Fockian	Print Fockian matrix
	P_DIISMat	Print DIIS matrix
	P_DIISError	Print DIIS error
	P_Iter_P	Print Density
	P_Iter_C	Print MO coefficients
	P_Iter_F	Print Fock matrix
	P_Mayer	Print Mayer population analysis (Default = on)
	P_NatPop	Print Natural population analysis (Default = off)
	P_NPA	Print Natural population analysis (Default = off)
	P_Hirshfeld	Print Hirshfeld population analysis (Default = off)
	P_MBIS	Print MBIS population analysis (Default = off)
	P_Mulliken	Print Mulliken population analysis (Default = on)
	P_AtCharges_M	Print Mulliken atomic charges
	P_OrbCharges_M	Print Mulliken orbital charges
	P_FragCharges_M	Print Mulliken fragment charges
	P_FragBondOrder_M	Print Mulliken fragment bond orders
	P_BondOrder_M	Print Mulliken bond orders
	P_ReducedOrbPop_M	Print Mulliken reduced orbital charges
	P_FragPopMO_M	Print Mulliken fragment population for each MO
	P_FragOvlMO_M	Print Mulliken overlap populations per fragment pair
	P_AtPopMO_M	Print Mulliken atomic charges in each MO
	P_OrbPopMO_M	Print Mulliken orbital population for each MO
	P_ReducedOrbPopMO_M	Print Mulliken reduced orbital population for each MO
	P_Loewdin	Print Loewdin population analysis (Default = on)
	P_AtCharges_L	Print Loewdin atomic charges
	P_OrbCharges_L	Print Loewdin orbital charges
	P_FragCharges_L	Print Loewdin fragment charges
	P_FragBondOrder_L	Print Loewdin fragment bond orders
	P_BondOrder_L	Print Loewdin bond orders
	P_ReducedOrbPop_L	Print Loewdin reduced orbital charges
	P_FragPopMO_L	Print Loewdin fragment population for each MO
	P_FragOvlMO_L	Print Loewdin overlap populations per fragment pair
	P_AtPopMO_L	Print Loewdin atomic charges in each MO
	P_OrbPopMO_L	Print Loewdin orbital population for each MO
	P_ReducedOrbPopMO_L	Print Loewdin reduced orbital population for each MO
	P_NPA	Natural population analysis
	P_Fragments	Print fragment information
	P_GUESSPOP	Print initial guess populations
	P_UNO_FragPopMO_M	Print Mulliken fragment population per UNO
	P_UNO_OrbPopMO_M	Print Mulliken orbital pop. per UNO
	P_UNO_AtPopMO_M	Print Mulliken atomic charges per UNO
	P_UNO_ReducedOrbPopMO_M	Print Mulliken reduced orbital pop. per UNO
	P_UNO_FragPopMO_L	Print Loewdin fragment population per UNO
	P_UNO_OrbPopMO_L	Print Loewdin orbital pop. per UNO
	P_UNO_AtPopMO_L	Print Loewdin atomic charges per UNO
	P_UNO_ReducedOrbPopMO_L	Print Loewdin reduced orbital pop. per UNO
	P_UNO_OccNum	Print occupation numbers per UNO
	P_AtomExpVal	Print atomic expectation values
	P_AtomBasis	Print atomic basis
	P_AtomDensFit	Print electron density fit
	P_Symmetry	Symmetry basic information
	P_Sym_Salc	Symmetry process printing
	P_SCFSTABANA	Information on progress, convergence, and results of SCF stability analysis
	P_DFTD	Print info on Grimme’s dispersion correction
	P_DFTD_GRAD	Print gradient info on Grimme’s dispersion correction
	P_G1EL2EL	Print one- and two-electron contributions to g-tensor

The various choices for PrintLevel have the following defaults:

Table 2.7 Default print options invoked by the respective PrintLevel.

PrintLevel	Print options included
mini	P_OrbEn	= 1
	P_Cartesian	= 1
	P_InputFile	= 1
	P_SCFIterInfo	= 1
small	all the previous plus
	P_SCFInfo	= 1
	P_Mayer	= 1
	P_MULLIKEN	= 1
	P_AtCharges_M	= 1
	P_ReducedOrbPop_M	= 1
	P_Loewdin	= 1
	P_AtCharges_L	= 1
	P_ReducedOrbPop_L	= 1
	P_Fragments	= 1
	P_FragCharges_M	= 1
	P_FragBondOrder_M	= 1
	P_FragCharges_L	= 1
	P_FragBondOrder_L	= 1
	P_DFTD	= 1
normal	all the previous plus
	P_Internal	= 1
	P_BondOrder_L	= 1
	P_BondOrder_M	= 1
	P_FragPopMO_L	= 1
	P_ReducedOrbPopMO_L	= 1
	P_SCFIterInfo	= 2
maxi	all the previous plus
	P_OrbEn	= 2
	P_GuessOrb	= 1
	P_MOs	= 1
	P_Density	= 1
	P_SpinDensity	= 1
	P_Basis	= 1
	P_FragOVLMO_M	= 1
	P_OrbPopMO_M	= 1
	P_OrbCharges_M	= 1
	P_DFTD	= 2
	P_DFTD_GRAD	= 1
huge	All the previous plus
	P_OneElec	= 1
	P_Overlap	= 1
	P_S12	= 1
	P_AtPopMO_M	= 1
	P_OrbPopMO_M	= 1
	P_AtPopMO_L	= 1
	P_EHTDetails	= 1
	P_DFTD_GRAD	= 2
debug	Prints everything

2.4.2. Simple Input Keywords

For convenience, a variety of simple input keywords that control specific print settings and additional outputs have been implemented as well (cf. Table 2.8).

Table 2.8 Simple input keywords for specific output control.

Keyword	Print options toggled	Description
MiniPrint	PrintLevel mini	Activates printlevel mini
SmallPrint	PrintLevel small	Activates printlevel small (default)
NormalPrint	PrintLevel normal	Activates printlevel normal
LargePrint	PrintLevel large	Activates printlevel mini
PrintMOs	Print[ p_MOs ]	Prints MO coefficients
NoPrintMOs		Suppress printing of MO coefficients
PrintBasis	Print[ p_basis ]	Print the basis set in input format
PrintGap	Print[ p_homolumogap ]	Prints the HOMO/LUMO gap in each SCF iteration.
ReducedPop		Prints Loewdin reduced orb.pop per MO
NoReducedPop		Deactivates printing of Loewdin reduced orb.pop per MO
AIM		Produce a WFN file
XYZFILE		Produce an XYZ coordinate file
PDBFILE		Produce a PDB file
UNO		Produce a UHF natural orbitals
NoPropFile		Do not write to the property file
KeepTransDensity		Keep the transition density matrices on disk