%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
 14      -2.271006       0.001244       0.058412
 1      -2.655041      -0.577766       1.364285
 1      -2.651812       1.430604      -0.079987
 1      -2.703147      -0.814109      -1.102491
 45       0.114218       0.007511      -0.017623
 8       2.571824       0.006371      -0.036234
 8       0.248694       1.218060       1.677610
 8       0.165036       1.696646      -1.271369
 8       0.276127      -1.605413       1.285508
 8       0.129338      -1.405944      -1.562740
 1       3.077669      -0.682609       0.432207
 1       3.240354       0.617953      -0.394753
 1       1.167017       1.519483       1.831457
 1      -0.329179       1.995960       1.803302
 1       0.707151       1.677254      -2.082632
 1      -0.643516       2.202953      -1.480912
 1      -0.045728      -1.479392       2.200483
 1      -0.047881      -2.475386       0.978987
 1      -0.575732      -1.472437      -2.235482
 1       0.985949      -1.575685      -2.001384

-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


