%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:
        
-1 1
C -1.905021 0.004058 0.002615
N -3.077259 0.006644 0.0043
Fe 0.063365 0.000118 -0.000275
C 1.845589 0.000079 -0.00227
C -0.048112 -0.920436 -1.536819
C -0.043067 -0.874833 1.563041
C -0.042077 1.791524 -0.026418
O 3.008535 0.000596 -0.003613
O -0.132223 -1.516815 -2.531534
O -0.122865 -1.441769 2.575179
O -0.122268 2.951499 -0.043012

-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


