%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
Br 1.81048 1.295195 0.268256
Nb -0.601889 0.172707 -0.002061
N 0.11594 -0.367937 -1.802064
N -1.706635 1.808337 -0.013133
N -2.106316 -1.132895 -0.202567
N -0.203807 -0.555777 1.830477
H 1.083138 -0.240539 -2.085929
H -0.372333 -1.00503 -2.424672
H -1.872328 2.384452 -0.836308
H -2.016524 2.296101 0.825356
H -3.079855 -0.848166 -0.272547
H -2.034791 -2.147874 -0.249958
H -0.787295 -1.24848 2.290524
H 0.697615 -0.465685 2.290466

-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


