%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
N -3.36785659 -0.57871076 0.08161168
C -2.06317906 -0.96867645 0.05653456
N -1.2759858 0.0852115 -0.00316365
C -2.0841084 1.19858605 -0.02024628
C -3.39810424 0.80825002 0.03239113
H -1.71128377 -1.99096201 0.06975471
H -4.16711115 -1.19402664 0.12219865
H -1.6531561 2.18720286 -0.07858915
H -4.32414911 1.36346216 0.03715212
Zn 0.87992167 -0.01577428 -0.02187383
Cl 1.40289431 0.6583155 2.09012674
Cl 1.02932346 -2.27894468 -0.43797261
Cl 1.3115428 1.46415472 -1.70150407

-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


