%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
B 1.53558897 0.02307682 -0.0078367
O 2.32785669 -1.13051133 -0.11980669
C 3.7005889 -0.7852955 0.07783282
C 3.73023117 0.74903313 -0.06657171
O 2.36947552 1.14517343 0.11749096
H 4.32085745 -1.30110963 -0.66548394
H 4.01283948 -1.11075806 1.08131493
H 4.36139524 1.24206068 0.68301368
H 4.06498628 1.06266765 -1.06669833
Ru -0.56518675 0.01501585 -0.00107666
S -0.46307882 -1.16924761 -1.88861122
S -3.14829628 -0.16636488 0.03717747
S -0.52119826 2.24756133 -0.10134212
S -0.41453163 -1.01333107 1.97476244
H -1.79442875 -1.3179986 -2.14740237
H -3.536817 1.13331527 -0.00684407
H -1.84900684 2.55885794 -0.10946378
H -1.73773937 -1.1488894 2.27831628

-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


