%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:

-2 1
S 1.46332949 -0.15823195 -0.06985606
H 1.64515712 0.34755517 1.17085979
Zr -1.16128903 -0.05722391 -0.02737779
Cl -3.71032978 0.01622796 -0.04253554
Cl -1.19050455 2.29142734 -0.99319843
Cl -0.9866658 0.91822752 2.30779624
Cl -1.00410844 -1.03394585 -2.33961604
Cl -1.33706272 -2.38491559 0.97412473

-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


