%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:

2 1
H 0.58097776 0.69384515 0.31225915
Y -1.16780737 -0.0199211 -0.1055995
O -3.47472637 0.51297871 0.43247169
O -1.03563012 -0.15393776 2.25204625
O -0.95980607 -2.37140206 0.14572075
O -1.34528266 2.26951118 -0.6949577
O -0.36968867 -0.57252086 -2.27701121
H -4.27608589 -0.03674691 0.33156331
H -3.7809922 1.350133 0.83233401
H -1.67263621 -0.26333663 2.98292285
H -0.17988425 0.10012717 2.65160453
H -0.87722123 -2.83636959 1.00078981
H -0.75115739 -3.03292973 -0.54172743
H -0.5301173 2.79678447 -0.57690773
H -1.97938608 2.83461958 -1.175162
H 0.57998103 -0.42312028 -2.46377814
H -0.78292859 -0.78094639 -3.1371493

-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


