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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
Br 1.407782 0.223636 -1.182081
Cu -0.598967 -0.005045 0.104018
N -0.812603 2.039032 0.062738
N -0.653925 -1.995073 -0.409143
N -1.852798 -0.252928 1.785404
H -1.645062 2.466029 0.474437
H -0.768457 2.333038 -0.916508
H 0.007514 2.461428 0.505919
H -1.440364 -2.572157 -0.103724
H 0.20699 -2.439347 -0.07918
H -0.609383 -2.051322 -1.429999
H -2.848133 -0.286664 1.552075
H -1.744376 0.502332 2.465964
H -1.64908 -1.11594 2.294523

-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


