%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:

-1 1
F 0.8902865 -0.01922234 -0.01814695
Fe -1.08667137 0.00627288 0.0006924
C -2.85441475 0.02988972 0.01743949
C -0.95016584 -1.29160016 1.25553518
C -0.96566001 -0.43639062 -1.75074767
C -0.9175552 1.74004056 0.49338902
O -4.0206827 0.04554179 0.02883876
O -0.80173632 -2.12152997 2.05665121
O -0.82591328 -0.72039199 -2.86984678
O -0.74755741 2.84674261 0.80793523

-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


