%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
Xe 1.99973224 0.00284754 0.00140878
Zr -1.10204576 0.00070151 0.00281573
O -1.64647108 1.54557961 0.97487518
O -1.64376199 -1.61477114 0.85392121
O -1.64789185 0.06973923 -1.82020186
C -2.29309181 2.61989243 1.64975841
C -2.28750602 -2.74001269 1.44303208
C -2.29213047 0.11907272 -3.08918085
H -1.52768472 3.27036143 2.08365138
H -2.89663931 3.18678015 0.93461841
H -2.92945968 2.21886922 2.44432636
H -2.90455168 -3.24045565 0.69073018
H -1.52015085 -3.4293027 1.80817585
H -2.91002227 -2.40561182 2.27832076
H -2.90865692 1.02095603 -3.14870516
H -1.52495915 0.14493073 -3.86897436
H -2.91522076 -0.77144094 -3.21498839

-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


