%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
C 0.0000 0.11296266 -2.2857045
C 0.0000 1.24429939 -3.11807861
C 0.0000 1.10993137 -4.51324471
C 0.0000 -0.16231139 -5.09515898
C 0.0000 -1.29641752 -4.27494173
C 0.0000 -1.15846664 -2.88109023
H 0.0000 2.23930845 -2.67882343
H 0.0000 1.99831303 -5.14345575
H 0.0000 -0.26886973 -6.17853533
H 0.0000 -2.29049165 -4.71956814
H 0.0000 -2.04235645 -2.24637824
Hg 0.0000 0.26379609 -0.13413577
I 0.0000 2.11383783 1.97924557
I 0.0000 -2.47603544 1.03361486

-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


