%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 0.08739084 -0.20792084 2.49023282
H -0.56439723 0.09186081 3.15075765
H 0.82422939 -0.62396724 2.9757188
Zr -0.01560308 -0.01050714 0.21411966
O -1.5681113 -0.94626164 -0.38877691
O 1.62089192 -0.8350701 -0.3339288
O -0.10054821 1.84959101 -0.21280027
C -2.64892594 -1.5761566 -1.06611429
C 2.74310185 -1.37869833 -1.02039146
C -0.16552044 3.15750077 -0.76854784
H -3.28497367 -2.07527023 -0.32852035
H -3.2317713 -0.82193772 -1.60396489
H -2.25604869 -2.31565805 -1.7707634
H 3.25981811 -0.58171905 -1.56394696
H 3.42351587 -1.82294926 -0.28729495
H 2.40481716 -2.14958943 -1.71962786
H -1.09088855 3.26436774 -1.34310436
H -0.15194017 3.88830275 0.04598632
H 0.69850942 3.31986855 -1.4203419

-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


