%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 0.98450391 -0.11040281 0.19954347
C 1.77748562 -1.23907784 0.52986578
C 3.1741042 -1.23817993 0.49653061
C 3.86637225 -0.08790641 0.10522862
C 3.13676069 1.03905137 -0.27984594
C 1.73169865 1.00454266 -0.23547247
H 1.295468 -2.17677137 0.79738737
H 3.74324344 -2.12780473 0.75921399
O 5.25030846 -0.17265212 0.11073514
H 3.63157351 1.94178043 -0.62739185
H 1.21675661 1.89417292 -0.59178456
C 5.97872852 0.96890453 -0.29157963
H 5.76971937 1.83417621 0.3559639
H 7.03574044 0.70143161 -0.20555677
H 5.75921573 1.24641465 -1.33396114
Ru -1.1346784 -0.17854255 0.10984601
S -3.67867217 -0.2910206 -0.10030313
S -1.39780933 1.96765076 0.63569113
S -1.33734038 -1.58093191 1.82654875
S -0.90013281 -0.88480152 -2.00653342
H -3.78117929 -0.69418219 -1.38954785
H -0.14184478 2.37262657 0.97787645
H -0.07520727 -1.65758662 2.33547527
H 0.44741343 -0.92193485 -2.19524343

-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


