%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
C 1.74485531 0.05129813 -0.00079952
N 0.58748749 0.02404128 -0.00068387
H 2.82158791 0.07364993 -0.00076839
Mo -1.47410454 -0.03305028 0.00005643
S -1.52518027 -2.27125161 0.00204706
S -2.43602346 0.53779109 1.98747994
S -2.43761078 0.53423263 -1.98769365
H -2.84688012 -2.60893747 0.00264121
H -2.81868263 1.79372195 1.62550171
H -2.82039569 1.79061108 -1.62748588

-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


