%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:

1 1
P 1.13133043 -0.00673254 0.0136027
C 1.80675147 -0.320058 1.69493407
C 1.85240601 -1.34375954 -1.02677332
C 2.05759608 1.48010602 -0.55200728
H 1.41861458 -1.26436281 2.08814888
H 1.50028597 0.48314087 2.37155633
H 2.90055204 -0.3692115 1.6631283
H 2.94618269 -1.30034568 -0.99015144
H 1.52361572 -1.22675785 -2.06378982
H 1.53560696 -2.32856491 -0.66981788
H 3.13432212 1.28494803 -0.50721324
H 1.83994952 2.34071213 0.08846144
H 1.789997 1.72541424 -1.58452111
Ir -1.2845299 0.09718862 0.00546071
C -3.18512527 0.15445535 0.06295316
P -1.26037028 2.40861304 -0.30868273
P -1.38251279 -2.2208521 0.28958968
O -4.33435658 0.18828923 0.10899852
H -2.49895415 3.07156087 -0.3864045
H -0.61749209 3.20171301 0.66488198
H -0.63703905 2.90519713 -1.47183051
H -2.60312754 -2.77994935 0.71102384
H -1.1203539 -3.0168815 -0.84526286
H -0.50469855 -2.82769007 1.21221833

-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


