%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:
        
1 1
S -2.072229 -0.000458 0.017627
Co 0.204365 -0.000834 -0.000652
N 0.107329 1.073042 1.704075
N 2.402414 0.001244 -0.008509
N 0.076102 -1.064778 -1.70911
N 0.079958 1.703693 -1.074316
N 0.101636 -1.710659 1.062629
H 0.410341 0.614741 2.565655
H 0.533847 2.001761 1.710233
H -0.919131 1.188908 1.765193
H 2.796317 -0.573317 -0.755408
H 2.799745 0.933084 -0.138063
H 2.808964 -0.354747 0.857993
H -0.954207 -1.145884 -1.768643
H 0.397602 -0.614305 -2.568276
H 0.465635 -2.009635 -1.717516
H -0.948155 1.746323 -1.186544
H 0.365936 2.570536 -0.61474
H 0.503752 1.719183 -2.004301
H -0.927005 -1.791705 1.141611
H 0.44465 -2.563456 0.616038
H 0.487451 -1.709436 2.008965

-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


