%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
Br -1.8283 -0.009848 -0.001126
Co 0.579585 0.004011 0.000274
N 0.46744 -0.175722 2.020829
N 2.69033 -0.014655 -0.002525
N 0.466983 0.207513 -2.017987
N 0.562732 2.030305 0.192454
N 0.581985 -2.023534 -0.189605
H -0.006058 -1.044468 2.287202
H 1.340663 -0.140277 2.556043
H -0.140783 0.555649 2.402578
H 3.092762 -0.424842 -0.850227
H 3.112859 0.915475 0.071849
H 3.095376 -0.555073 0.767377
H -0.121526 1.011584 -2.257785
H 1.341918 0.318834 -2.539866
H -0.028159 -0.585373 -2.437613
H -0.411701 2.354095 0.214449
H 0.997344 2.385397 1.049472
H 1.012502 2.53935 -0.574418
H -0.389103 -2.357737 -0.199886
H 1.011193 -2.376311 -1.050097
H 1.048112 -2.527249 0.57078

-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


