%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
Si 1.10187796 0.00835719 0.00948457
C 1.74992343 -0.71611236 1.66122562
C 1.93648714 -1.03210405 -1.36673226
C 1.88394653 1.75285041 -0.124305
H 1.40512327 -1.74992577 1.79290808
H 1.37451128 -0.13284669 2.51202024
H 2.85011536 -0.71231993 1.69837117
H 3.03295681 -1.02318361 -1.26928986
H 1.67559285 -0.64041199 -2.35844668
H 1.59614144 -2.07488252 -1.32454833
H 2.98147219 1.70738405 -0.05248873
H 1.51331194 2.40571657 0.67653804
H 1.62070127 2.22277505 -1.08077073
Ru -1.33422192 0.03283671 -0.14332137
S -1.33188593 1.33980057 1.66040214
S -3.89255074 0.17268545 -0.3157555
S -1.25591467 -2.19062013 0.09390959
S -1.09608671 0.94031584 -2.16351934
H -2.67255698 1.51914011 1.84306417
H -4.25108236 -1.1315128 -0.20386155
H -2.57059476 -2.55221115 0.0506009
H -2.40228399 1.06128634 -2.54057482

-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


