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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
C 1.803204 -0.004522 -0.020633
O 2.927031 -0.007767 -0.042544
Co -0.173742 -0.000425 0.003058
N -0.115193 1.71348 -1.135812
N -2.202501 0.004368 -0.021287
N -0.103626 -1.690056 1.176979
N -0.19015 1.146294 1.708891
N -0.220344 -1.167199 -1.690264
H 0.295444 1.579796 -2.069172
H -1.033571 2.143071 -1.305418
H 0.451718 2.461991 -0.715754
H -2.632739 -0.898949 0.215211
H -2.633003 0.674431 0.62942
H -2.599704 0.239882 -0.939933
H 0.52124 -1.594895 1.988501
H -1.007379 -1.97246 1.576889
H 0.243405 -2.523529 0.684659
H 0.735768 1.356855 2.105282
H -0.630968 2.065882 1.579089
H -0.709734 0.70825 2.4804
H 0.692676 -1.523226 -2.003788
H -0.805417 -2.005315 -1.581529
H -0.605927 -0.684778 -2.511944

-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


