%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
S 1.04884492 -0.12132385 0.01478384
Ir -1.33258315 0.03286244 0.01579184
C -3.1883984 0.15308888 0.01672435
P -0.78454177 2.25892682 0.01591045
P -1.07643014 -2.24549619 0.01509518
O -4.36799479 0.22944386 0.01716368
H -1.78424593 3.28919704 0.01649745
H -0.01345971 2.75424263 1.08813487
H -0.01443297 2.75459727 -1.05683389
H -2.20075168 -3.13824004 0.01549017
H -0.37674105 -2.83590191 -1.05791203
H -0.37550383 -2.83643254 1.08701413

-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


