%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
S 1.08647188 -0.59214642 -1.01133436
C 2.10263401 -1.47723024 0.14072292
C 3.02973129 -0.64528152 0.67326383
C 2.9122858 0.73011626 0.22530492
C 1.90176981 0.93947117 -0.65302831
H 1.96799981 -2.54360517 0.26953095
H 3.79453183 -0.97935404 1.36646604
H 3.58168738 1.5197167 0.55041215
H 1.59266509 1.84072557 -1.16631321
Mo -1.21251681 -0.35186197 -0.27986406
S -2.51707139 -2.06645963 -1.03104742
S -1.50639586 0.11062301 1.89785963
S -1.76667863 1.45608805 -1.50300923
H -2.87274286 -2.59878219 0.16842056
H -1.04847865 1.38394146 2.0483605
H -3.06638171 1.73595299 -1.20109314

-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


