%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:

0 1
P 1.30889427 0.01802379 0.01638011
F 2.03783065 1.37865861 -0.36920642
F 2.14572986 -0.95798643 -0.92073623
F 2.06398864 -0.26945676 1.38625895
Ru -1.00288251 -0.08105113 -0.03171831
S -1.03562137 -0.16675314 2.2234222
S -3.398735 -0.19687328 -0.01015857
S -0.9067111 -1.97634815 -1.21878475
S -1.07322682 1.90223341 -1.07160112
H -2.36720986 -0.20842244 2.48484355
H -3.64357018 -0.08867124 -1.33665604
H -2.22518587 -2.29206834 -1.30906516
H -2.41267531 2.10452408 -1.16871105

-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


