%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
-1 1
S -2.175668 0.000268 0.07573
Nb 0.094605 0.000031 0.010899
N 2.256476 -0.000698 -0.038428
N 0.18762 0.002752 -2.035761
N 0.409317 -1.791061 0.954123
N 0.41123 1.78848 0.95853
H 2.82242 -0.827054 -0.228834
H 2.822471 0.826236 -0.226227
H 1.068587 0.004618 -2.537522
H -0.615001 0.005482 -2.655711
H -0.321282 -2.444966 1.211789
H 1.309676 -2.057144 1.339769
H 1.311263 2.049659 1.348319
H -0.318763 2.441281 1.220661

-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


