%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
N -0.907886 0.025005 0.957798
C -2.037571 0.016203 0.501704
S -3.520612 0.004524 -0.041956
Co 0.750463 -0.001151 -0.013983
N -0.142775 -1.092156 -1.481308
N 2.629826 -0.033912 -1.007741
N 1.505143 1.072081 1.564513
N 1.186548 -1.719226 1.007089
N 0.236509 1.74217 -0.928836
H -0.944474 -0.601571 -1.891343
H 0.447221 -1.388314 -2.264564
H -0.556648 -1.945114 -1.092396
H 3.34146 0.537402 -0.543527
H 3.041332 -0.968915 -1.076698
H 2.5915 0.316271 -1.96919
H 0.766369 1.026149 2.276229
H 2.3638 0.725636 2.001048
H 1.667281 2.068747 1.395112
H 0.395779 -1.859327 1.646977
H 1.266057 -2.575248 0.450622
H 2.029342 -1.694159 1.587709
H -0.513843 2.177909 -0.381333
H 0.984593 2.437575 -1.003567
H -0.138601 1.646711 -1.87707

-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


