***B3LYP/LANL2DZ Basis Ground State Opt.
memory,10,m
file,1,nopropyl.b3lyp.lanl2dz.s0.opt.int !binary integral file
file,2,nopropyl.b3lyp.lanl2dz.s0.opt.wfn !binary wavefunction file
gprint,basis,civector,orbital  !tells it to print additional stuff

geomtyp=xyz  !geometry will be in XYZ format
geometry={nosymm,Angstrom;
include,xraynopropyl.xyz        !include XYZ file
}

basis={DEFAULT=lanl2dz}

{rks,b3lyp    !restricted kohn-sham DFT with b3lyp functional
wf,266,1,0    !wavefunction: no. electrons, space & spin symmetry labels
occ,133       !occupied orbitals in reference
}

{optg,gauss}  !optimize geom. with (looser) gaussian convergence criteria

{rks,b3lyp   !final dft calc w/ defaults taken from previous deck
save,2102.2  !save final orbitals on record 2102 of file 2
}

put,molden,nopropyl.b3lyp.lanl2dz.s0.opt.molden;orbital,2102.2

{matrop
load,orbitals,orb,2102.2
write,orbitals,npdft.orb}

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