%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
S 2.28237747 0.21152033 -0.08905309
H 2.68726853 -0.57925581 0.92823028
H 2.64461674 -0.68824852 -1.02873082
Fe -0.10297253 -0.0025976 -0.02908359
C -1.87901164 -0.1474883 0.01729006
C 0.06001136 -1.79928653 0.12113879
C -0.18949307 0.78250575 -1.66353558
C -0.13328409 1.05529698 1.44610304
O -3.02713397 -0.24339831 0.04752296
O 0.189606 -2.94570762 0.21654412
O -0.26418966 1.27451659 -2.70731514
O -0.17266113 1.72220802 2.38986298

-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


