%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 -3.142337 0.62298212 0.0000
C -1.85079291 1.00967845 0.0000
N -1.06681456 -0.06358623 0.0000
C -1.8907585 -1.17799471 0.0000
C -3.19146296 -0.76146703 0.0000
H -1.50435269 2.03258988 0.0000
H -3.93755733 1.24787899 0.0000
H -1.48302747 -2.17746776 0.0000
H -4.12244906 -1.306494 0.0000
Al 0.90431167 -0.08126535 0.0000
Cl 1.39140682 -1.1324699 -1.79155849
Cl 1.39140682 -1.1324699 1.79155849
Cl 1.35550807 2.01444975 0.0000

-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


