%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:

0 1
C 0.83291982 -0.04749641 0.06995148
H 1.24073294 0.97704388 0.09501853
H 1.10359814 -0.5719448 0.9934383
H 1.24203127 -0.5931442 -0.79696893
Mo -1.19824651 0.16675471 -0.31006322
S -2.16224695 -1.8706666 -0.14509176
S -2.16474368 1.06904523 1.52275766
S -1.77955262 1.26932858 -2.25501134
H -2.90793721 -1.81320374 1.01221837
H -2.90906671 0.04504741 2.06692607
H -3.13619148 1.26723565 -2.25317573

-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


