%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
H 0.70441219 -0.51769166 -0.15407777
H 0.77542256 0.26455048 0.06404991
Fe -0.90128494 -0.01132603 -0.00379424
C -2.69116546 -0.05212564 -0.00581946
C -0.90310354 -1.22702252 1.3538843
C -0.91914833 -0.33787568 -1.79672366
C -0.85190548 1.73394616 0.48797156
O -3.84103394 -0.07679334 -0.0065086
O -0.92333323 -1.9956941 2.21269837
O -0.9494101 -0.54390149 -2.93049238
O -0.85738315 2.8432863 0.80055185

-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


