%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 0.94060642 0.0018853 0.0262225
C 1.70932806 0.00739263 1.79104407
C 1.75909818 -1.51809517 -0.82541501
C 1.76823328 1.51035365 -0.83700081
H 1.38762949 -0.8734399 2.36347861
H 1.39328474 0.89596539 2.35463194
H 2.81018893 0.00379558 1.74968786
H 2.85820193 -1.46544741 -0.77223445
H 1.47228516 -1.57682053 -1.88434222
H 1.44025433 -2.45509072 -0.34854546
H 2.86690789 1.45183949 -0.78132402
H 1.45384837 2.45298084 -0.36836319
H 1.48362434 1.56197731 -1.8968969
Au -1.44171755 0.00895813 -0.02389684
C -3.53369244 0.01554684 -0.06993803
N -4.70671302 0.01940618 -0.09646556

-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


