%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 1
S 1.46384517 -0.66190181 -0.01709315
C 2.30260172 0.99103107 0.0015573
H 2.03775482 1.58638409 -0.88101892
H 2.03186549 1.56920854 0.89368093
H 3.39205055 0.84840033 0.00367051
Cu -0.69579508 -0.10474217 -0.00776975
C -2.58898191 0.36854081 -0.00297226
H -3.11700438 -0.02036564 -0.89362663
H -3.1166406 -0.03032712 0.88344685
H -2.74043457 1.46435183 0.00369572

-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


