%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
1 2
C 0.003645 -1.981835 0.522173
H 0.900948 -2.209825 1.109006
H -0.891386 -2.212096 1.111607
H 0.003059 -2.575538 -0.400618
Cu 0.000496 -0.040368 0.045438
N 2.050563 -0.079803 -0.499168
N -2.049592 -0.088558 -0.499635
N -0.005378 2.089517 0.401645
H 2.416669 0.686495 -1.066796
H 2.215261 -0.941455 -1.022851
H 2.640341 -0.141798 0.333048
H -2.420963 0.676961 -1.064894
H -2.638636 -0.156782 0.33262
H -2.209171 -0.949733 -1.025705
H -0.015101 2.649906 -0.45292
H 0.811077 2.398576 0.932365
H -0.817496 2.388865 0.944513

-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


