%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
N 0.91372431 -0.07931034 0.35748293
H 1.37231679 -0.92997174 0.67059023
H 1.46297012 0.71058801 0.68361569
Ir -1.07060031 0.03417133 -0.08125507
C -2.87722012 0.13805664 -0.54519713
P -0.85535014 2.33061316 -0.02002341
P -1.11720223 -2.27186627 -0.03064426
O -4.0113521 0.20322387 -0.82067748
H -1.60649837 3.08563518 0.90926544
H 0.43345588 2.83159181 0.27310989
H -1.13320413 3.09608689 -1.17558417
H -1.93321556 -2.94007394 0.9104291
H -1.50060809 -2.99616662 -1.18249902
H 0.11086245 -2.91761354 0.2392473

-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


