%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
C 1.19233432 0.09567781 -0.44623015
C 2.28688978 0.18947166 -0.98002873
H 3.25277384 0.27027744 -1.43432449
Cu -0.52435398 -0.04934792 0.37196257
N -0.64801085 2.05991322 0.38718426
N -0.53021639 -2.107342 -0.10794321
N -2.22167747 -0.24082849 1.56695524
H -1.49521506 2.55761939 0.66664879
H -0.41792113 2.35170421 -0.56555115
H 0.12134005 2.40328543 0.96699258
H -1.34020359 -2.70755312 0.05704209
H 0.2720113 -2.52797288 0.36691207
H -0.30791938 -2.15507626 -1.10498145
H -3.08875262 -0.21552826 1.02396311
H -2.30334423 0.50147952 2.26522577
H -2.2412268 -1.11876268 2.09061691

-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


