%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2 1
S 1.737567 0.152911 0.
Ru -0.492596 -0.214873 0.
S -3.215234 -0.57751 0.
S -1.142459 2.006568 0.
S -0.541454 -1.325825 2.036004
S -0.541454 -1.325825 -2.036004
H -3.162446 -1.933707 0.
H 0.100177 2.564416 0.
H -1.881134 -1.453129 2.21432
H -1.881134 -1.453129 -2.21432

-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


