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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 1.022053 -0.264885 0.006714
N 1.816083 -0.664064 -1.01915
C 3.157037 -0.719279 -0.656869
C 3.210546 -0.340582 0.646818
N 1.899922 -0.070702 1.023495
H 3.934555 -1.016288 -1.343641
H 4.044084 -0.24112 1.324849
H 1.451618 -0.890628 -1.9354
H 1.610809 0.236036 1.94328
Ir -1.063072 -0.009277 0.018045
C -2.953477 0.222462 0.028468
P -0.732041 2.204584 -0.638246
P -1.269437 -2.238414 0.673762
O -4.096224 0.362558 0.034816
H -1.847433 3.040709 -0.832977
H 0.043891 3.017043 0.215606
H -0.044698 2.417383 -1.852136
H -2.551393 -2.779659 0.885333
H -0.725365 -3.213363 -0.189204
H -0.637438 -2.613272 1.878452

-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


