%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 1.0436102 0.00001192 0.00036267
C 1.52936793 -0.1877268 -1.39664698
C 1.52848031 1.3037812 0.53661417
C 1.52879854 -1.11611179 0.86151977
H 2.6265717 -0.19114281 -1.41085415
H 1.15603307 0.62769003 -2.02013677
H 1.15351121 -1.13746812 -1.78370703
H 2.62569265 1.31827651 0.5419629
H 1.15377111 1.43568122 1.55408562
H 1.15274061 2.1135566 -0.09277485
H 2.62599048 -1.12758557 0.87103464
H 1.15443026 -2.06354223 0.46743313
H 1.15355329 -0.97562609 1.87764052
Ga -1.07430955 0.00006595 -0.00031193
Cl -1.52070577 0.28735937 2.13721733
Cl -1.51920054 1.70811564 -1.31778536
Cl -1.51860651 -1.9947983 -0.82107163

-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


