%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
H 0.00113 -1.852445 -0.000204
Ir 0.000184 -0.170867 -0.000072
C -0.001266 1.733955 0.000043
P 2.268608 -0.491862 0.000118
P -2.267932 -0.493742 0.000119
O -0.002533 2.89592 0.000037
H 3.189503 0.582264 0.000244
H 2.817869 -1.233812 1.070283
H 2.81835 -1.23392 -1.069724
H -3.189439 0.579841 0.000464
H -2.8172 -1.235955 -1.069858
H -2.816655 -1.236231 1.070181

-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


