%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
S 1.65194078 0.17548806 -0.32714859
C 2.0649407 -1.43932101 -0.56054688
N 2.2672508 -2.58263795 -0.71705436
Cu -0.55730578 -0.06138442 0.28866706
N -0.83169313 1.9774262 -0.03252079
N -0.78969313 -2.01391948 -0.31874106
N -1.95033469 -0.20769957 1.88317364
H -1.79160567 2.31702216 0.05547223
H -0.52238989 2.21937598 -0.97746733
H -0.26057041 2.54091123 0.60233093
H -1.73712064 -2.39204731 -0.25774115
H -0.17348845 -2.64396467 0.20348657
H -0.49023077 -2.11949395 -1.29213879
H -2.93225917 -0.22044545 1.59852418
H -1.85760942 0.56089335 2.55115777
H -1.80062735 -1.0621541 2.4249908

-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


