%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:

2 2
C 2.35474801 0.19196974 -0.9013853
N 1.28192209 0.10918681 -0.48945772
H 3.36292903 0.26969823 -1.28781781
Cu -0.59334523 -0.04525046 0.31262913
N -0.73486833 1.99949061 0.30709446
N -0.6038515 -2.03925808 -0.15956396
N -2.16842124 -0.24645178 1.61682797
H -1.68553969 2.3705642 0.40058371
H -0.36874318 2.3921678 -0.56684992
H -0.18393086 2.43312691 1.0564215
H -1.52754179 -2.48309741 -0.1556839
H -0.01715338 -2.59541017 0.47254893
H -0.22404339 -2.19787411 -1.09906219
H -3.0814169 -0.22698248 1.14824011
H -2.20104927 0.49426291 2.32516851
H -2.14306238 -1.12501764 2.14504631

-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


