jaguar results Command Help
Command: $SCHRODINGER/jaguar results
Usage: jaguar results <options> <outputfiles>
By default, final data values for each output file are printed
(without titles) with results for each job on a separate line.
The following options specify which data to print:
(Items are printed in the order they're requested)
-jobname ....... job name
-longjobname ... job name, with wider output
-hugejobname ... job name, with huge output
-filename ...... file name
-stoich ........ stoichiometry
-weight ........ molecular weight
-basis ......... basis set
-lastexe ....... last executable
-glibc ......... glibc version
-nbasis ........ number of basis functions
-ncanorb ....... number of canonical orbitals
-errno ......... error number
-nelectron ..... number of electrons
-natom ......... number of atoms
-symmetry ...... molecular symmetry
-nsymm ......... symmetry number
-nops .......... status of no pseudospectral (nops)
-charge ........ molecular charge
-multip ........ spin multiplicity
-s2 ............ spin: <S**2>
-sz2 ........... spin: Sz*<Sz+1>
-method ........ SCF/post-SCF method
-energy ........ final molecular energy
-qs_bond ....... QSite bond stretch energy
-qs_angle ...... QSite angle bend energy
-qs_torsion .... QSite torsion energy
-qs_14lj ....... QSite 1,4 LJ energy
-qs_14estat .... QSite 1,4 electrostatic energy
-qs_lj ......... QSite LJ energy
-qs_estat ...... QSite electrostatic energy
-qs_hbond ...... QSite H-bond energy
-qs_qmmmestat .. QMMM electrostatic energy
-qs_qmmmstr .... QSite QMMM bond energy
-qs_qmmmbend ... QSite QMMM bend energy
-qs_qmmmtor .... QSite QMMM torsion energy
-qs_mm ......... QSite MM energy (A0)
-qs_solv ....... QSite solvation energy
-enuc .......... nuclear repulsion energy
-eelect ........ QM electronic energy
-egas .......... gas-phase energy
-esoln ......... solution-phase energy
-aposteri ...... a posteriori energy correction
-aposteri0 ..... energy without a posteriori correction
-e_rimp2_ss .... RI-MP2 same-spin correlation energy
-e_rimp2_os .... RI-MP2 opposite-spin correlation energy
-e_rimp2_corr .. RI-MP2 correlation energy
-e_rimp2 ....... RI-MP2 energy
-esolv ......... solvation energy
-esolute ....... solute energy
-esolvent ...... solvent energy
-ereorg ........ solute reorganization energy (esolute-egas)
-e_optstate .... Absolute energy (Hartree) of optimized state in a geometry opt.
-lambdamax_nm .. Excitation energy (nm) of state with highest oscillator strength
-lambdamax_ev .. Excitation energy (eV) of state with highest oscillator strength
-msa ........... molecular surface area
-sasa .......... solvent accessable surface area
-homo .......... HOMO energies
-lumo .......... LUMO energies
-gap ........... HOMO-LUMO energy gap
-zpe ........... zero-point energy
-entropy ....... entropy (S) at 298.15 K
-enthalpy ...... enthalpy (H) at 298.15 K
-gibbs ......... Gibbs free energy (G) at 298.15 K
-cv ............ heat capacity (Cv) at 298.15 K
-int_energy .... internal energy (U) at 298.15 K
-Utot .......... Total internal energy (Utot) at 298.15 K
-Htot .......... Total enthalpy (Htot) at 298.15 K
-Gtot .......... Total Gibbs free energy (Gtot) at 298.15 K
-pka ........... pKa
-pkb ........... pKb
-dipole ........ total dipole moment
-dipolecomp .... components of dipole moment
-quadrupole .... quadrupole moments
-trlessquad .... traceless quadrupole moments
-octupole ...... octupole moments
-trlessoct ..... traceless octupole moments
-hexadecapole .. hexadecapole moments
-espdipole ..... total dipole moment from ESP fitted charges
-espdipcomp .... components of dipole moment from ESP fitted charges
-espquad ....... quadrupole moments from ESP fitted charges
-esptrlessquad . traceless quadrupole moments from ESP fitted charges
-espoct ........ octupole moments from ESP fitted charges
-esptrlessoct .. traceless octupole moments from ESP fitted charges
-esphexadec .... hexadecapole moments from ESP fitted charges
-polardipole ... total dipole moment from polarizability
-polardipcomp .. dipole moment components from polarizability
-alpha ......... Polarizability
-beta .......... Hyperpolarizability
-gamma ......... 2nd Hyperpolarizability
-alphacomp ..... Polarizability components
-betacomp ...... First hyperpolarizability components
-gammacomp ..... Second hyperpolarizability components
-iterg ......... geopt iteration number
-stepg ......... geopt step number
-zvar .......... z-variable value (must be followed by zvar name)
-zvar_all ...... all z-variable values (does not require zvar name)
-grms .......... rms gradient
-gmax .......... maximum gradient component
-drms .......... rms displacement
-dmax .......... maximum displacement
-echange ....... energy change
-time .......... total cpu time for job
-tscf .......... total time in scf (cumulative)
-trwr .......... total time in rwr (cumulative)
-tder1b ........ total time in der1b (cumulative)
-walltime ...... total wall clock time
-iter .......... number of scf iterations
-atoms ......... atom names
-atomnums ...... atomic numbers
-coords ........ cartesian atomic coordinates
-forces ........ cartesian atomic forces
-charges ....... Atomic ESP charges
-mulliken ...... Atomic Mulliken charges
-stockholder ... Atomic Stockholder charges
-nmr ........... NMR Isotropic shielding
-nmr_shifts .... NMR chemical shifts relative to TMS/CFCl3
-f_NN_H ........ Fukui index f_NN HOMO
-f_NS_H ........ Fukui index f_NS HOMO
-f_SN_H ........ Fukui index f_SN HOMO
-f_SS_H ........ Fukui index f_SS HOMO
-f_NN_L ........ Fukui index f_NN LUMO
-f_NS_L ........ Fukui index f_NS LUMO
-f_SN_L ........ Fukui index f_SN LUMO
-f_SS_L ........ Fukui index f_SS LUMO
-fukui ......... all Fukui Indices
-freqs ......... vibrational frequencies
-ir ............ IR intensities
-vibsymm ....... vibrational symmetries
-redmass ....... reduced masses
-fc ............ force constants
-d_str ......... dipole strengths
-r_str ......... rotational strengths
-raman ......... Raman intensities
The following options control printing of title and intermediate results:
-title ...... print column titles
-titleonly .. print only the column titles
-all ........ report results every geometry iteration
-allscf ..... report results for each scf
-allder1b ... report results for each der1b
-irc ........ report results for each irc point
-csv......... report results in CSV format