%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
O 1.41751527 0.1649256 -0.02359744
H 1.86161807 -0.27972943 -0.7661866
H 1.84716052 -0.16340815 0.78516235
Ru -0.90743852 -0.15375842 -0.01820867
S -3.24390881 -0.3838662 -0.02417772
S -1.0846656 2.066078 -0.1305101
S -0.63706237 -1.14634594 1.95685976
S -0.62851414 -1.33349819 -1.88140327
H -3.34236695 -1.72438212 0.15013361
H 0.23639728 2.3869329 -0.15317673
H -1.91207704 -1.38588844 2.35985193
H -1.90652462 -1.60716295 -2.25474786

-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


