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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 2
Cu 0.047003 -0.229623 -0.205403
N 0.043243 -0.223439 1.825854
N 1.952712 0.172957 -0.606246
N -1.854551 -0.647928 -0.609964
H -0.856859 0.074249 2.220954
H 0.751688 0.405076 2.223261
H 0.235121 -1.158448 2.208678
H 2.168223 0.065213 -1.608167
H 2.620267 -0.438786 -0.119549
H 2.228128 1.135918 -0.372443
H -2.502116 0.117652 -0.381122
H -2.213095 -1.477962 -0.120886
H -2.00384 -0.838857 -1.61154

-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


