%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:

0 1
N 3.20068678 0.05925907 0.29658625
C 1.98020011 -0.48548572 0.47303329
N 1.06279999 0.3324632 -0.03391548
C 1.71668223 1.43779756 -0.5519599
C 3.05782107 1.27709164 -0.34566824
H 1.77776829 -1.42424574 0.96393431
H 4.07122217 -0.36206301 0.59247877
H 1.17352522 2.23492988 -1.0326839
H 3.90058953 1.90384785 -0.59220068
Au -1.01134987 -0.02702029 -0.03409255
Cl -3.28781057 -0.42355776 -0.03423782
Cl -0.75100188 -1.46918675 1.81898656
Cl -1.25438846 1.40504398 -1.88720225

-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


