%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
C 0.00739915 0.00110644 -0.00675233
N -0.00353503 -0.01146103 1.14706527
H 0.01819368 0.01280888 -1.07830108
Ru -0.04366073 -0.03446396 3.26655207
S -0.04653956 0.03379293 5.63501954
S -1.72643051 -1.50627052 3.11627871
S -0.47524305 2.16395594 3.18332211
S 2.05884264 -0.75644671 3.23356107
H -0.5233298 -1.19656581 5.9414068
H -2.05509028 -1.74733613 4.41126077
H -0.62822928 2.48435906 4.49402937
H 2.33226049 -0.83602661 4.56360446

-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


