%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
2 1
I -1.71104 -0.005437 0.000773
Co 0.912157 0.003912 0.000074
N 0.818685 0.184093 2.018787
N 3.036766 -0.024681 0.007849
N 0.822514 -0.14719 -2.021624
N 0.921672 2.029012 -0.169752
N 0.926675 -2.022689 0.160815
H 0.323698 -0.605187 2.445604
H 1.708275 0.276125 2.519798
H 0.251087 0.994615 2.285907
H 3.444159 -0.536675 -0.779902
H 3.465726 0.904651 -0.029019
H 3.435679 -0.469027 0.839763
H 0.216968 0.58149 -2.412759
H 1.709511 -0.091096 -2.532337
H 0.371798 -1.018352 -2.318308
H -0.040442 2.385087 -0.209962
H 1.367207 2.519864 0.611375
H 1.384971 2.381366 -1.012858
H -0.032203 -2.388337 0.131568
H 1.434911 -2.504423 -0.586794
H 1.331357 -2.3774 1.03239

-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


