%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
O 0.95736273 0.19386667 -0.1779356
C 1.61929819 1.42468651 -0.08321025
H 1.24983067 2.15481434 -0.8253062
H 1.51034062 1.88056844 0.91708764
H 2.69632901 1.2773601 -0.2674375
Al -0.75773268 -0.05886163 0.03859181
Cl -1.35814218 0.59248084 2.0462456
Cl -1.87682602 1.13929237 -1.41986121
Cl -1.20614135 -2.17046363 -0.22766938

-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


