%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
He 0.00414486 -0.00214753 2.92589293
Zr -0.00067935 -0.00011343 0.46019271
O -0.91598686 1.56738548 -0.09511803
O -0.90180952 -1.57547418 -0.0961469
O 1.8122713 0.00796087 -0.10018723
C -1.55172873 2.6589013 -0.75996734
C -1.52756776 -2.6724329 -0.76150992
C 3.0762873 0.01493049 -0.76331827
H -1.95265953 3.33761358 -0.00177176
H -0.81550699 3.18305467 -1.37581963
H -2.36488113 2.2760269 -1.38304487
H -0.78998609 -3.18067583 -1.38897621
H -1.90916776 -3.36261152 -0.00369124
H -2.35347716 -2.2983473 -1.37302403
H 3.15871756 0.92043823 -1.37096005
H 3.86351416 0.00394258 -0.00407948
H 3.15634971 -0.87479241 -1.39416867

-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


