%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
C 1.02937034 1.01079155 0.0023719
O 1.9212959 1.71155866 0.00351205
Pd -0.57256162 -0.24861576 0.00011677
P -0.91344415 -0.50802277 2.30848864
P -0.90033045 -0.51559451 -2.30927251
H -1.80689975 -1.21937189 -0.00190709
H -0.05931739 0.16016136 3.20556328
H -2.17677503 -0.11058493 2.77989313
H -0.83829041 -1.82836005 2.7850989
H -0.04752611 0.15779775 -3.20370218
H -0.81122973 -1.8364626 -2.78208969
H -2.1646331 -0.13038193 -2.7880737

-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


