%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 0.25843527 -0.33539595 1.6391468
Y -0.04645363 -0.03294099 -0.21488151
O -2.33381189 -0.62840847 -0.77936779
O 0.48591369 -2.37107153 -0.44601629
O 2.3891759 0.35761073 0.2639457
O -1.81527025 1.16528909 1.15300334
O 0.75000237 2.14339334 -0.96662687
H -2.90597294 -0.20112265 -0.11132902
H -2.81810425 -1.38092641 -1.15502352
H 0.61566433 -3.14173831 -1.02206663
H 0.6089412 -2.65265209 0.48125054
H 2.04215729 0.09866907 1.16505864
H 3.25152381 -0.06602983 0.1288315
H -1.22850726 0.73716639 1.84500617
H -2.03529428 2.06334134 1.44688388
H 1.65890326 2.29618107 -0.64508467
H 0.4118474 2.97857821 -1.32761626

-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


