%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
O 0.99592824 -0.05349633 0.10441406
H 1.35347768 0.29430635 0.9351389
Zr -1.00815727 -0.07579207 -0.0549743
Cl -3.5858236 0.04592 0.08955384
Cl -1.02659271 2.2776075 -1.06652012
Cl -0.89229236 0.95015259 2.3474682
Cl -0.95026545 -1.07065813 -2.37399403
Cl -1.13542633 -2.42891921 0.94936164

-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


