%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 1.19416535 0.77062864 0.90013125
C 2.10944376 1.3539605 -0.57725441
H 1.66600329 2.25874288 -1.00414044
H 3.12532446 1.59920752 -0.24767594
H 2.18262986 0.57960872 -1.34702036
Cu -1.05016563 0.23107783 0.15442351
N -1.44372699 2.22677673 0.25883007
N -0.28253826 -1.53647137 -0.50593136
N -2.25613265 -0.48833342 1.86342631
H -2.4215638 2.52651266 0.27160784
H -0.99140959 2.73884387 -0.50120256
H -0.99864551 2.55899544 1.11737974
H -0.93219552 -2.29928541 -0.71145425
H 0.36170002 -1.85537105 0.22125939
H 0.28982363 -1.40711154 -1.34265817
H -3.06989513 0.08035814 2.10121555
H -1.64590954 -0.46670508 2.68311207
H -2.59826898 -1.44738199 1.79039598

-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


