%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
S 0.5428157 -1.68840885 -0.69808834
C -0.41390928 -2.48653218 0.48178996
N -1.06188563 -3.04696598 1.27530373
Mo 0.12570762 0.55524872 -0.38219833
S -2.03350672 1.12199096 -0.94653232
S 0.53430668 1.19052931 1.75482827
S 1.5491408 1.57957975 -1.82355418
H -2.52995967 1.37003464 0.29310571
H 1.81718366 0.80148069 1.99723212
H 1.27194382 2.90834794 -1.69188662

-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


