%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
-2 1
Fe -0.0004 0.079707 -0.150964
C 0.00328 -1.235 1.037307
C 1.644328 -0.392665 -0.72402
C -1.644205 -0.398045 -0.721955
C -0.002015 1.387639 1.050004
O 0.006071 -2.116578 1.815988
O 2.737185 -0.663812 -1.051897
O -2.736568 -0.672432 -1.048795
O -0.003065 2.239528 1.855445
O -0.003366 1.432799 -1.561108

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


