%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
H -0.23093485 0.24846181 -1.98874767
H 0.33323647 -0.26896931 -1.9722408
Co 0.00580072 -0.0021574 -0.18453659
N -1.54287754 1.31211033 -0.32813049
N -0.07403599 -0.03091822 1.78975158
N 1.59448206 -1.27219847 -0.23052573
N 1.29280618 1.55938019 -0.18526355
N -1.28282449 -1.55983714 -0.25756846
H -2.4017771 0.90997539 -0.72860674
H -1.83951673 1.73065389 0.56352749
H -1.34056932 2.12042668 -0.93366197
H 0.22057866 -0.92754264 2.20021076
H 0.51659882 0.67985544 2.24341723
H -1.01893731 0.12500766 2.16637471
H 2.35462864 -0.95351827 -0.84848527
H 2.05156184 -1.42193663 0.67869052
H 1.37411211 -2.21723194 -0.57401064
H 1.56278046 1.86440482 -1.13197942
H 0.92714383 2.40872717 0.26553319
H 2.18624635 1.37566012 0.2904894
H -1.51122219 -1.85464645 -1.21843771
H -0.9451148 -2.41540013 0.20277984
H -2.19473081 -1.37839792 0.18222432

-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


