%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
O 0.79721622 -0.0587852 -0.96993444
H 1.24511296 0.76940166 -1.20324536
Cu -0.59129222 -0.05091954 0.24935531
N -0.68060991 2.03279868 0.3051763
N -0.55226072 -2.10592168 -0.15630258
N -2.02959565 -0.26314551 1.74913056
H -1.44442247 2.48098079 0.81454623
H -0.73602498 2.36736579 -0.65967525
H 0.18965268 2.40914423 0.68872035
H -1.38346103 -2.53904374 -0.5613609
H -0.21441652 -2.72533453 0.58201028
H 0.17275013 -2.07509564 -0.88225271
H -2.97189464 -0.02774174 1.42742387
H -1.85453905 0.31828847 2.57199815
H -2.082373 -1.22497497 2.09052441

-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


