%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 1.26487768 -0.06279512 -0.41925873
C 2.17872731 -0.9632602 -0.04305174
H 3.22366975 -0.9036226 -0.35617336
H 1.94731363 -1.79838665 0.62097763
H 1.55348262 0.75554942 -1.08670471
Cu -0.55435166 -0.1003135 0.29941678
N -0.78604327 2.00493397 0.11414867
N -0.93950801 -2.01575663 -0.50865211
N -2.00059166 -0.2786614 1.87333293
H -1.6683115 2.43651808 0.39369237
H -0.6262139 2.26725453 -0.86038571
H -0.0456254 2.46041913 0.65174774
H -1.80930017 -2.50327922 -0.2873707
H -0.16767924 -2.63403399 -0.2511193
H -0.89059757 -1.93515659 -1.52607505
H -2.96995444 -0.21637031 1.55551465
H -1.88897399 0.44344367 2.58762411
H -1.92132579 -1.17002741 2.36678073

-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


