%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
C 1.06279968 -0.21727748 0.28879368
C 1.8257239 -1.14013466 -0.29707473
H 2.89052923 -1.19874518 -0.05882498
H 1.44235 -1.84665916 -1.02704792
H 1.47214059 0.48128664 1.01695866
Au -0.96156906 0.01947235 0.06190427
Cl -3.38820207 0.32537261 -0.11943434
Cl -0.98070946 0.76264291 2.32007736
Cl -0.8381948 -0.7138196 -2.18535237

-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


