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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0, 1
5 1.236576 -0.041126 -0.002334
8 1.977346 -1.063660 -0.521512
6 3.378429 -0.724757 -0.340424
6 3.366798 0.732976 0.182521
8 1.970614 1.008884 0.471132
1 3.887701 -0.834710 -1.301414
1 3.807190 -1.431219 0.377479
1 3.943059 0.866583 1.101802
1 3.708178 1.455920 -0.565246
22 -1.000813 0.001484 0.025284
17 -1.369574 0.713604 2.048540
17 -1.505926 -2.080428 -0.349267
17 -1.330108 1.390163 -1.620531

-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





