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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
N -0.060488 -2.260665 -0.377634
H 0.850343 -2.714985 -0.468461
H -0.553229 -2.447154 -1.254923
H -0.556172 -2.774943 0.355186
Ir 0.001779 -0.105142 0.061285
C 0.028831 1.717114 0.432252
P 2.344308 -0.116788 0.063301
P -2.344934 -0.05805 0.066736
O 0.042926 2.847069 0.662272
H 2.997731 0.706707 -0.874459
H 2.993661 0.274595 1.250591
H 2.994748 -1.345102 -0.185225
H -2.979462 0.781159 -0.87002
H -3.025796 -1.269877 -0.181004
H -2.98308 0.348808 1.254863

-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


