%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
Si 0.9920169 -0.00030919 -0.26906762
C 1.0803119 -0.32292974 1.63226238
C 1.84994875 -1.38826606 -1.22738896
C 1.75535052 1.67643937 -0.70998364
H 1.58200879 -1.28041539 1.81299645
H 0.13805292 -0.37122906 2.20627453
H 1.64749144 0.49460147 2.09338284
H 2.93138821 -1.38787367 -1.03296461
H 1.70385317 -1.26548621 -2.3073662
H 1.44733417 -2.36628282 -0.94119632
H 2.83732111 1.67368938 -0.518338
H 1.30081595 2.48067419 -0.12088292
H 1.60615306 1.90692875 -1.77187846
Mo -1.38738062 -0.12490626 0.27281164
S -1.77485909 -2.23753634 1.11421535
S -1.85420428 1.69554816 1.60205886
S -2.51420816 0.02044606 -1.70090645
H -3.06628172 -2.49370701 0.76814236
H -3.19629409 1.87450986 1.45116716
H -2.47637093 1.35531149 -1.97269575

-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


