%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 2.18186252 0.00697561 -0.00257614
Nb -0.08910599 -0.01035954 0.02471022
N -2.25110833 -0.03420035 0.06070182
N -0.26940893 1.25968852 -1.57277065
N -0.36073193 0.79487721 1.8887218
N -0.36752006 -2.00714915 -0.33877298
H -2.82349489 0.71615957 0.44637605
H -2.82577424 -0.57835307 -0.5820235
H -1.17099343 1.54823329 -1.93575367
H 0.5060117 1.66409181 -2.08631503
H 0.38112501 1.16440713 2.47254956
H -1.24342981 0.73983816 2.38670213
H -1.25046132 -2.47708432 -0.16619215
H 0.37207371 -2.66227089 -0.56586147

-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


