%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
C 0.0893547 0.02829648 -2.44051346
H -0.92198346 0.11720536 -2.86714567
H 0.68943711 0.88692494 -2.77665038
H 0.55283085 -0.89451665 -2.82179295
Zr -0.00140161 -0.01069943 -0.12224845
Cl 0.01519116 0.01650097 2.50117873
Cl -2.53278666 -0.20446088 -0.23135216
Cl -0.20823095 2.51916889 -0.2199289
Cl 0.15788846 -2.54488306 -0.20423215
Cl 2.53162781 0.15787288 -0.19812161

-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


