%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 1.18668094 -0.5824375 0.67237871
C 1.89698682 -1.63237254 -0.43393475
N 2.38817847 -2.36860781 -1.20827476
Ru -1.25505908 -0.25406465 0.09168911
S -3.60917966 0.23178116 -0.32626753
S -0.8516094 1.93813787 -0.17837305
S -1.81115655 -1.09782158 2.09164018
S -1.29078501 -1.58655264 -1.68371434
H -4.16584817 -0.87105226 0.22803518
H 0.50359288 1.99534692 -0.07345671
H -0.60995466 -1.52684433 2.56564055
H -0.01677124 -2.06197496 -1.74536344

-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


