%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:

3 1
He -0.01510716 -0.00405672 -2.75357481
Y 0.00016517 0.00005023 0.03764249
O 0.0065521 0.00145414 2.3275363
O -2.25345426 0.13638528 -0.53071281
O 0.13641629 2.26333892 -0.43225414
O -0.1381763 -2.26382184 -0.42884949
O 2.25103181 -0.13695215 -0.54148407
H -0.03821275 -0.7772996 2.93152117
H 0.05456397 0.780958 2.93030353
H -3.02412104 0.18597388 0.08128087
H -2.65570023 0.15799726 -1.42984647
H -0.60585142 2.89607016 -0.56621615
H 0.949177 2.80222742 -0.56754946
H -0.95155464 -2.80291975 -0.55952198
H 0.60346519 -2.8966595 -0.56574342
H 2.64910232 -0.15962303 -1.4424521
H 3.02451796 -0.18588869 0.06699252

-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


