%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
C 2.071297 -0.081344 -0.003882
N 3.245619 -0.111993 -0.012938
Ru 0.039708 -0.034363 0.018059
S -2.457987 0.068172 0.01306
S 0.082134 2.20155 0.095418
S 0.025032 -1.239773 1.911404
S -0.036279 -1.068777 -1.953258
H -2.738773 -0.947383 0.864295
H 1.411646 2.477199 0.030347
H 1.345616 -1.45808 2.14406
H 1.280928 -1.233418 -2.252013

-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


