%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 1.41330746 -0.15501665 -0.35468169
C 2.07856482 -1.63123254 0.11331127
N 2.6453304 -2.61838824 0.41104467
Zr -1.34138721 -0.0420772 -0.04672841
Cl -3.80555082 0.28203563 0.14550876
Cl -0.87432733 2.25331804 -0.96949256
Cl -1.02703639 0.8536954 2.28431764
Cl -1.62334018 -0.90704965 -2.39314964
Cl -1.28935055 -2.35513209 0.81864816

-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


