%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 1.34586646 0.10468886 -0.42758455
H 1.84058619 0.99436284 -0.02108882
H 1.9218231 -0.79031379 -0.16532879
H 1.26819748 0.18935082 -1.51883455
Cu -0.49214942 -0.04141704 0.34502919
N -0.87575002 2.02443442 0.05171888
N -0.69090726 -2.0576565 -0.28549718
N -1.98201645 -0.23827852 1.89579232
H -1.8443738 2.34731015 0.08281467
H -0.50734126 2.28046253 -0.86618015
H -0.35350583 2.58453887 0.72833413
H -1.6254516 -2.46917066 -0.3126191
H -0.1124464 -2.67087875 0.29209864
H -0.3102211 -2.12448269 -1.23125064
H -2.94143707 -0.26136603 1.54452321
H -1.94689314 0.52839591 2.5701488
H -1.86110409 -1.09296237 2.44236817

-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


