%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 1.10613147 -0.13342734 -0.14141334
C 1.95410739 -1.13579699 0.162033
H 3.04718611 -1.05409614 0.06144102
H 1.59020225 -2.09667392 0.52972745
H 1.5921694 0.78640214 -0.50240885
Zr -1.21041762 -0.02431318 -0.02931223
Cl -3.80805644 0.12904157 0.08492246
Cl -0.99690093 2.35898157 -0.89464295
Cl -0.97748867 0.84600696 2.33939921
Cl -1.28756745 -0.85536301 -2.42213965
Cl -1.22276471 -2.40220285 0.82117208

-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


