%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
O 1.14991054 -0.06334091 -0.15784734
H 1.38767243 0.86306917 0.02805546
H 1.396998 -0.57808325 0.63163136
Zr -1.2788434 -0.06568878 -0.12837987
Cl -3.66635678 0.03310595 0.14170993
Cl -0.77499897 2.18333919 -1.06831984
Cl -0.72917607 0.88828698 2.14593446
Cl -1.23048533 -1.01226667 -2.39361036
Cl -0.74827722 -2.30930098 0.80960439

-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


