%mem=3200mb
%nproc=4
#p B3LYP/genecp opt scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
Co -0.05220828 -0.00230481 0.00257616
N 0.03558109 -1.61784841 -1.2987182
N 0.07588834 1.93209755 -0.74194043
N -0.02405606 -0.32322997 2.05377662
N -2.04729199 0.02619226 -0.04345495
N 1.96279006 -0.031996 0.05025534
H 0.84220936 -2.24384216 -1.17103651
H 0.08066888 -1.3223942 -2.28642048
H -0.78536185 -2.23728852 -1.24539277
H 0.12058335 2.63888778 0.00857183
H -0.73167133 2.20901948 -1.31772301
H 0.89513974 2.12141171 -1.33517975
H -0.03132544 -1.32708931 2.29270776
H -0.83838639 0.0716401 2.5450824
H 0.79095648 0.06253116 2.54949702
H -2.47930865 -0.8057832 0.38646033
H -2.43474235 0.07022602 -0.99825838
H -2.45706108 0.83185927 0.45319516
H 2.34568335 -0.87341315 0.50445627
H 2.36831275 0.76499754 0.561243
H 2.391912 -0.00565614 -0.88569242

-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


