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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
C 1.040024 0.153682 -0.819581
N 1.996591 0.264801 -1.479786
Cu -0.558436 -0.027676 0.24425
N -0.699263 2.070406 0.26739
N -0.549292 -2.07968 -0.216137
N -2.065594 -0.246422 1.657308
H -1.507403 2.539779 0.680313
H -0.632232 2.381448 -0.705494
H 0.138082 2.440178 0.725544
H -1.317127 -2.688247 0.073638
H 0.317476 -2.483301 0.149347
H -0.471296 -2.153533 -1.234074
H -3.000934 -0.229327 1.241433
H -2.057951 0.491378 2.365627
H -2.002648 -1.126468 2.174666

-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


