%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
Br 1.08434321 -0.00278503 -0.78056038
Ag -0.98903556 0.00153536 0.56930203
C -2.74429177 0.00519513 1.71262369
N -3.45670614 -1.05386044 2.1768764
C -4.57553877 -0.67069171 2.90480821
C -4.57401365 0.6887843 2.90275534
N -3.45393273 1.06724446 2.17428261
H -5.25662717 -1.37931243 3.34969602
H -5.2534575 1.40026881 3.34558241
H -3.18069279 -2.00912725 1.99643847
H -3.17543612 2.02134119 1.9914851

-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


