%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
H 0.33300701 -0.37545287 0.0001199
H 0.31186011 0.48325575 0.00024334
Mo -1.45497359 0.00446624 -0.00001793
S -1.45187461 -2.24658055 -0.00000264
S -2.38321598 0.51123654 2.00856993
S -2.38277037 0.51117343 -2.00881812
H -2.78109727 -2.55253063 -0.00035253
H -2.74372102 1.78154219 1.66920697
H -2.74488528 1.78088862 -1.66894947

-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


