%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
H -0.003033 -0.001281 -1.743703
Fe -0.000122 -0.000216 -0.195879
C 0.003741 0.000908 1.584467
C 1.749945 -0.030122 -0.461951
C -0.90245 -1.500851 -0.456533
C -0.850636 1.530223 -0.458128
O 0.006131 0.001674 2.752852
O 2.898749 -0.050048 -0.689533
O -1.495369 -2.485694 -0.681195
O -1.409186 2.534811 -0.683445

-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


