%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 2.12110503 0.82024374 0.03096998
C 3.20234507 -0.67222246 -0.05219792
H 3.04007576 -1.24688679 -0.97124468
H 4.2475867 -0.34004633 -0.03416549
H 3.03883551 -1.3429148 0.79908594
Ru -0.20460314 0.03651939 0.01333418
S -2.58379684 -0.69023395 0.05211012
S 0.08430512 -1.06555069 1.93961652
S 0.05001291 -0.9584523 -1.9744028
S -0.92542599 2.14630067 0.06783415
H -2.86375565 -0.6137163 -1.27102171
H 1.35301589 -0.70821642 2.28064693
H 1.3168356 -0.59798533 -2.31736835
H 0.23966203 2.85638555 0.06012813

-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


