%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
C 0.84888108 -0.29265593 -0.00000008
C 2.07503473 -0.39563859 -0.00000008
H 3.13923548 -0.48309056 -0.00000008
Ru -1.16660684 -0.12633776 -0.00000008
S -3.67653011 0.1175289 -0.00000008
S -0.9761394 2.10875036 -0.00000008
S -1.28357394 -1.24786901 1.92441043
S -1.28357394 -1.24786901 -1.92441059
H -4.00945196 -1.19494982 -0.00000008
H 0.37208972 2.28665807 -0.00000008
H 0.02391952 -1.54231501 2.1648592
H 0.02391952 -1.54231501 -2.16485936

-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


