%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:
        
0 1
S -1.526106 -1.519271 -0.000332
C -2.940239 -0.589539 0.000132
N -3.90744 0.071604 0.000369
Ir 0.33484 0.054508 0.00002
C 1.815788 1.174103 -0.000067
P 1.690954 -1.83835 0.000116
P -1.087095 1.901651 -0.000063
O 2.737567 1.882679 -0.000041
H 2.588482 -2.023931 -1.073409
H 2.586557 -2.025065 1.075068
H 1.051805 -3.096754 -0.001062
H -0.487726 3.177529 -0.00028
H -1.981962 2.029783 -1.079437
H -1.981742 2.030097 1.079448

-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


