%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:
        
0 1
C -1.31063 0.115218 -0.008527
C -1.952399 -1.089662 0.354896
C -3.346378 -1.175642 0.365737
C -4.112961 -0.058077 0.01367
C -3.488921 1.142252 -0.346185
C -2.094728 1.234475 -0.351988
H -1.369862 -1.969058 0.634382
H -3.832201 -2.107415 0.643745
H -5.198021 -0.124181 0.018114
H -4.08965 2.00496 -0.623466
H -1.61472 2.166703 -0.635078
Mo 0.737233 -0.084906 -0.047932
S 1.614977 1.68364 -1.142114
S 1.54629 0.460017 1.996783
S 1.563272 -2.112453 -0.802212
H 2.297683 2.394846 -0.177569
H 2.180562 1.668896 1.810964
H 2.9059 -1.979346 -0.662894

-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


