%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:

0 1
N 3.10656151 -0.04310494 -0.02082253
C 1.86968567 -0.59532961 -0.01682414
N 0.94529363 0.35659102 -0.02956244
C 1.61961193 1.56613102 -0.04177485
C 2.96835057 1.33194448 -0.03656877
H 1.67846685 -1.65768768 -0.00501196
H 3.97859542 -0.55460986 -0.01303445
H 1.08626941 2.50415442 -0.05343263
H 3.8174209 1.9976642 -0.04239022
Cu -0.95202615 0.09360379 -0.03324193
C -2.78120069 -0.17827208 -0.03649453
N -3.93821674 -0.35491185 -0.03778352

-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


