%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
H 0.59134032 0.16879026 -0.9407018
Cu -0.57194365 0.00219916 0.06761153
N -0.82833802 2.08849845 0.02532466
N -0.65382576 -2.03265642 -0.45514917
N -1.76887596 -0.252894 1.81844043
H -1.63164173 2.51651309 0.48982992
H -0.8652787 2.36826478 -0.95718018
H 0.01217571 2.52940593 0.40589343
H -1.41149907 -2.62261471 -0.10568047
H 0.22620299 -2.47598457 -0.18184398
H -0.68142653 -2.08151959 -1.47583937
H -2.77128412 -0.27431595 1.61791272
H -1.63288707 0.49506683 2.5012903
H -1.56094765 -1.12173618 2.31453619

-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


