%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
N 0.11444297 -2.21655228 -0.00905519
H 0.99176008 -2.51443971 -0.43901879
H -0.6524671 -2.59790732 -0.56548116
H 0.05870196 -2.56970539 0.94945227
Au 0.0053217 -0.09040268 0.00629869
Cl -0.11099228 2.20910133 -0.00038758
Cl -0.16745122 -0.21214768 2.348578
Cl 0.19059789 -0.21701227 -2.33538626

-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


