%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
O 0.19783941 0.37803847 -1.80669648
H -0.03901548 -0.31782215 -2.44454833
Co -0.01465419 -0.01517448 -0.00936456
N -1.81446282 -0.88233586 -0.38020546
N -0.19838579 -0.31492187 2.07228247
N 1.76830548 0.95044256 0.17650375
N -0.95027503 1.79104647 0.05883102
N 1.00917336 -1.75245081 -0.25923472
H -1.79531982 -1.88631775 -0.58104653
H -2.52001201 -0.76824317 0.35375265
H -2.19829581 -0.44316048 -1.22395746
H 0.67114825 -0.13588749 2.58252679
H -0.89306809 0.29707693 2.50966184
H -0.47356715 -1.26600393 2.3337569
H 1.94133106 1.26153685 -0.78829236
H 1.79832581 1.77946188 0.77599577
H 2.57710517 0.38497253 0.4489383
H -0.84082743 2.12204415 -0.90862936
H -1.95510763 1.78811005 0.25485802
H -0.55305425 2.50670664 0.6734703
H 1.60501555 -1.62369123 -1.08433715
H 1.62842846 -2.01898908 0.5119684
H 0.44769042 -2.58634384 -0.45382553

-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


