%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
O 0.89973081 0.17831025 0.2252276
H 1.36962305 -0.66817404 0.25620669
Ir -1.1321083 0.0658413 0.07825353
C -2.97858044 0.12542064 -0.05421379
P -0.86252251 2.37627341 0.11248158
P -1.1035216 -2.23977422 0.06516032
O -4.14312406 0.16167264 -0.13761526
H -1.28720037 3.15942998 -0.98410348
H -1.43490431 3.14451826 1.15093204
H 0.49097471 2.75160347 0.20890151
H -1.77285958 -2.95652979 1.08301465
H -1.61088545 -2.94197504 -1.05168068
H 0.16384353 -2.86165245 0.15696536

-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


