%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
O 1.085709 -0.002336 -0.002875
Pd -0.853876 0.000945 -0.000336
P -1.200312 -2.247753 0.000896
P -1.19171 2.250899 0.00058
H -2.551394 0.003743 0.001874
H -0.158837 -3.227037 0.000356
H -1.965561 -2.822493 1.053004
H -1.967555 -2.823572 -1.049183
H -0.146273 3.225906 -0.000147
H -1.956693 2.829624 -1.049559
H -1.954625 2.828876 1.052621

-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


