%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
C 1.84613153 0.67290817 0.4309575
H 1.80843432 1.63750995 0.94985852
H 2.38577338 -0.04352838 1.06127427
H 2.40956414 0.80963022 -0.49962158
Co 0.03038514 0.01332997 0.00810563
N 0.16349013 -1.28440976 1.55660344
N -1.95145813 -0.72007717 -0.57021846
N -0.0115972 1.39513979 -1.46603338
N 0.86555058 -1.37295655 -1.20895141
N -0.82632335 1.34215753 1.27719749
H 0.49654836 -0.81880165 2.4059432
H -0.70511294 -1.75746778 1.82338432
H 0.84464954 -2.03244457 1.39767344
H -2.72263859 -0.08778351 -0.33841457
H -2.04156924 -0.87515942 -1.57819594
H -2.22105718 -1.61502564 -0.15266004
H 0.62212975 1.18531498 -2.24230958
H -0.92662916 1.56261277 -1.89539143
H 0.31133841 2.30577866 -1.12537323
H 1.86571902 -1.49019625 -1.01860477
H 0.45215156 -2.30580057 -1.1183552
H 0.81063913 -1.16147695 -2.20946509
H -0.14900937 1.74490516 1.93173486
H -1.26404608 2.14830484 0.82102771
H -1.56445475 0.93702116 1.86064931

-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


