%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
S 0.40338227 -2.06448364 -0.89429916
C 1.54184002 -2.7424251 0.37040429
H 1.12323765 -2.67827407 1.37749357
H 1.67233667 -3.79828776 0.09703935
H 2.51345628 -2.24297035 0.35933356
Au 0.03513066 0.24580028 -0.40875537
Cl -0.44697271 2.59457145 -0.0616922
Cl 1.43353438 0.2406738 1.50090848
Cl -1.36063321 0.21486041 -2.33043251

-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


