%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
1 1
C 1.565862 0.000051 0.000011
N 2.408111 -0.000128 -1.064339
C 3.743837 -0.000052 -0.679253
C 3.743804 0.000167 0.679376
N 2.408058 0.000227 1.064395
H 4.555428 -0.000184 -1.390397
H 4.555359 0.000285 1.39056
H 2.078893 -0.000245 -2.021049
H 2.07879 0.000386 2.021088
Ir -0.534902 0. -0.000042
C -2.439486 -0.000087 0.000054
P -0.472221 2.331856 -0.00005
P -0.471983 -2.331875 0.00007
O -3.590807 -0.000143 0.00016
H -1.68001 3.054603 0.002075
H 0.194433 2.955126 1.076208
H 0.190673 2.955284 -1.07855
H -1.679664 -3.054803 0.00182
H 0.191361 -2.955211 -1.078205
H 0.194411 -2.955011 1.076565

-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


