%mem=3200MB
%nprocshared=4
#p opt=(z-matrix,maxcycles=500) freq b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(xqc,maxcyc=1000,conver=8,nosym)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
 Mo  0              -1.45497359    0.00446624   -0.00001793
 S   0              -1.45187461   -2.24658055   -0.00000264
 S   0              -2.38321598    0.51123654    2.00856993
 S    0             -2.38277037    0.51117343   -2.00881812
 H    0             -2.78109727   -2.55253063   -0.00035253
 H    0             -2.74372102    1.78154219    1.66920697
 H   0               -2.74488528    1.78088862   -1.66894947
 H                  1            B7    2            A6    4            D5    0
 H                  8            B8    1            A7    4            D6    0

B7   2.0000 
B8   0.75000 
A6   89.27083 
A7   179.0000 -1  
D5   -114.78033
D6   -103.86576

-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




