%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
P 0.98540426 0.07157273 0.00018548
H 1.63392958 1.32354628 0.00184976
H 1.60315946 -0.56324938 -1.09544348
H 1.60409629 -0.56656618 1.0933628
Mo -1.47622264 -0.05929099 -0.00000516
S -1.50666944 -2.30254335 0.00061519
S -2.2440919 0.53726273 2.06902523
S -2.2437402 0.53636162 -2.06947065
H -2.82904092 -2.64502169 0.00060871
H -2.67384211 1.78360888 1.73063703
H -2.67489239 1.78231806 -1.73136546

-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


