%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
I 2.23610845 0.37055757 0.03914567
Nb -0.66452632 -0.02844312 -0.00656307
N -2.63992714 0.17529458 0.22017807
N -0.67436543 -1.76066577 -0.94562281
N -0.61681404 1.56690783 -1.23044779
N -0.42747989 -0.17963696 1.98497465
H -3.3089016 -0.51374712 -0.1140642
H -3.12827712 0.94912479 0.66831064
H -0.60533204 -1.8630591 -1.95658269
H -0.51907783 -2.65819268 -0.48998509
H -1.46270644 2.02615695 -1.55708089
H 0.20375838 2.13746712 -1.41106403
H 0.43349182 0.02044708 2.48518385
H -1.21655888 -0.2429507 2.62252108

-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


