%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
O 1.083465 -0.244303 0.208504
H 1.287768 0.179788 1.058686
Ru -1.003759 -0.241764 -0.017365
S -3.446321 -0.232751 -0.375803
S -0.957575 1.986986 -0.028054
S -1.201307 -1.391242 1.887191
S -0.630862 -1.33714 -1.912003
H -3.798526 -1.359609 0.290319
H 0.396033 2.150411 0.020198
H 0.122459 -1.577709 2.156534
H -1.906838 -1.49277 -2.366538

-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


