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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 5
 15           0        1.106886   -0.007942    0.002071
 17           0        2.115701    0.774734   -1.659522
 17           0        1.951602   -1.910997    0.140325
 17           0        2.073530    0.989081    1.569416
 26           0       -1.487738    0.073721   -0.020058
 17           0       -1.676377   -1.014098    1.996259
 17           0       -1.634324   -1.277904   -1.865306
 17           0       -1.531433    2.333443   -0.152322

-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


