%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:

0 1
Si 1.33857359 -0.00095532 0.00059527
H 1.92963976 1.22648969 -0.62522278
H 1.9336847 -0.07351317 1.37474588
H 1.9303648 -1.15543111 -0.75108022
Zr -1.43163713 0.00014903 0.00182171
O -1.89344546 1.58273975 1.02463054
O -1.89627472 -1.67634972 0.86115497
O -1.89589524 0.09367039 -1.87964875
C -2.35358458 2.68384968 1.76352117
C -2.35538585 -2.86762893 1.44451036
C -2.3532675 0.18396743 -3.20356177
H -1.50476289 3.31869961 2.04807185
H -3.0544388 3.2794396 1.163337
H -2.86353779 2.34572183 2.6755136
H -2.8588557 -3.49129361 0.69372499
H -1.50685259 -3.42779839 1.8576649
H -3.06165539 -2.64701908 2.25607373
H -2.88725309 1.13089838 -3.35953585
H -1.50023928 0.14177054 -3.89282263
H -3.03195093 -0.64926993 -3.42991025

-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


