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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 2
Cu -0.034674 -0.002898 0.003559
N 0.488964 -1.880084 0.791586
N 0.446682 1.891542 0.776462
N -2.109854 -0.022819 -0.249258
H 0.660397 -2.04611 1.782428
H 1.390353 -1.634086 0.325669
H 0.132123 -2.743931 0.384813
H 0.616595 2.069606 1.765477
H 0.069728 2.743789 0.363363
H 1.352607 1.661763 0.310791
H -2.530174 -0.873971 0.123733
H -2.37214 0.03369 -1.233636
H -2.55412 0.763732 0.224374
O 1.713598 0.014955 -0.57039

-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


