%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:

3 1
N 1.18011964 -0.42218906 -1.61175665
H 1.40776244 0.40780012 -2.17340035
H 0.77060766 -1.07851246 -2.28787642
H 2.09239106 -0.83216867 -1.37535625
Co -0.00020287 0.00046501 0.00015869
N 1.15210625 -1.22163218 1.16013338
N -1.17567056 0.52115299 1.58613466
N -1.15558211 1.14788688 -1.23092716
N -1.21094983 -1.60339028 -0.3662484
N 1.20978357 1.57915094 0.46359201
H 2.071648 -0.83437447 1.40647681
H 0.7329887 -1.4828253 2.06112505
H 1.36285021 -2.12144834 0.71063684
H -1.37662277 1.52831481 1.62346217
H -2.10023493 0.07239631 1.59802613
H -0.77479429 0.31009431 2.50832977
H -1.37351547 0.6864444 -2.12295489
H -2.07198102 1.40170823 -0.84102757
H -0.73633018 2.04416664 -1.50750202
H -0.8146913 -2.30747118 -1.00103685
H -1.44587508 -2.13378615 0.48206812
H -2.12015829 -1.36470538 -0.78174866
H 2.1295918 1.56058853 0.00542977
H 0.82447956 2.50264037 0.23023482
H 1.4222058 1.64185993 1.46714602

-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


