%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
S 1.29157365 -0.67696899 0.00037727
H 1.78826316 0.10963141 0.98220666
H 1.7880338 0.10722744 -0.98348576
Ru -1.18639899 -0.21137068 0.00001055
S -3.53914294 0.20333806 -0.00026845
S -0.88323828 2.0147598 -0.00025379
S -1.45637096 -1.3108658 1.9248877
S -1.45608867 -1.31140248 -1.92464114
H -3.97756869 -1.07653396 0.00010828
H 0.46850231 2.1721438 -0.00058498
H -0.21044195 -1.78951539 2.20220044
H -0.21022673 -1.79054657 -2.20140332

-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


