%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 0.00121654 0.00453365 1.83009939
Zr -0.00096875 0.00035495 0.00793549
O -1.90764806 0.41644095 -0.63329004
O 0.58717658 -1.86036494 -0.63027015
O 1.31948197 1.43735823 -0.63549635
C -3.13947966 0.69593957 -0.05020716
C 0.96766075 -3.06265839 -0.04282018
C 2.17248195 2.3647494 -0.04522878
H -3.09048084 0.69609104 1.05395152
H -3.51573552 1.68816543 -0.36670645
H -3.9018015 -0.04935802 -0.34941328
H 1.98987433 -3.35347921 -0.35341686
H 0.95807736 -3.01140931 1.06128738
H 0.29117626 -3.88617773 -0.34330338
H 1.91966038 3.39639273 -0.3583054
H 2.12839341 2.33247628 1.05871213
H 3.22441279 2.18566837 -0.34098788

-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


