%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:

1 1
O 0.11158482 -0.04169294 -1.78321905
Co -0.00213592 0.00122503 0.03273198
N -1.40161544 1.41311831 -0.32155681
N -0.14482607 0.05663302 2.22217397
N 1.42850899 -1.42309311 -0.08488525
N 1.43159161 1.41284817 -0.14618707
N -1.4025027 -1.42543 -0.25720102
H -2.38011747 1.22378905 -0.10054102
H -1.22166819 2.38218165 -0.05639378
H -1.24839287 1.30004423 -1.34505232
H 0.49995831 -0.59660019 2.66899659
H 0.06858028 0.97619975 2.61029823
H -1.07587918 -0.18589846 2.56285001
H 1.39581299 -1.35188494 -1.12377314
H 2.37519028 -1.22124147 0.23957901
H 1.21729573 -2.38122596 0.19603052
H 1.40959318 1.29316051 -1.18021193
H 1.22087485 2.38436663 0.08575757
H 2.37319521 1.22410542 0.19940667
H -1.24254279 -1.36124104 -1.28402709
H -1.22442236 -2.38035087 0.05690323
H -2.38271255 -1.22578246 -0.0547639

-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


