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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
Br -1.828303 -0.009782 -0.001318
Co 0.579582 0.00402 0.000309
N 0.467356 -0.195246 2.019026
N 2.690326 -0.014656 -0.002589
N 0.467062 0.227036 -2.015894
N 0.562757 2.028361 0.212078
N 0.581954 -2.021593 -0.209173
H -0.006168 -1.066519 2.276966
H 1.340559 -0.164995 2.554592
H -0.140869 0.532409 2.407808
H 3.092784 -0.416631 -0.854204
H 3.112869 0.914705 0.080794
H 3.095333 -0.562502 0.762066
H -0.121424 1.033399 -2.247926
H 1.342019 0.343384 -2.536638
H -0.028078 -0.561745 -2.443188
H -0.411671 2.35194 0.237167
H 0.997341 2.375139 1.072508
H 1.012565 2.544792 -0.549816
H -0.38914 -2.355664 -0.222723
H 1.01119 -2.366038 -1.073019
H 1.048043 -2.532648 0.546323

-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


