%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
H 0.62875402 0.00841607 0.05839101
Co -0.82564747 -0.04406482 0.00885239
N -0.74852343 -0.00637307 2.02690014
N -2.99958903 -0.09411332 -0.06538906
N -0.61397757 -0.10776142 -1.99811387
N -0.70269978 -2.06180029 0.06182417
N -0.83973973 1.97635766 -0.03920695
H -0.33705582 0.85739386 2.39255683
H -1.64354279 -0.11665174 2.51391608
H -0.13874021 -0.74243429 2.39503785
H -3.39655053 0.32956118 -0.90869858
H -3.40288065 -1.03482175 -0.03596226
H -3.45386104 0.40484696 0.70458278
H 0.07790352 -0.81023123 -2.27601298
H -1.46197297 -0.32410057 -2.53155687
H -0.25191071 0.76402405 -2.39539701
H 0.27078533 -2.37588611 0.12438035
H -1.18174177 -2.49254329 0.85841921
H -1.0886194 -2.53115559 -0.76291576
H 0.11211992 2.35613062 -0.0374556
H -1.29554871 2.37784333 -0.8639801
H -1.31255142 2.41493278 0.75655109

-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


