%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
1 1
C 3.007868 -0.002079 -1.107223
N 1.903487 -0.001499 -0.759966
H 4.036138 -0.002484 -1.427397
Mo -0.06135 0.000058 -0.133202
S 0.510486 -0.000979 2.031321
S -1.142293 1.988674 -0.412426
S -1.14599 -1.986499 -0.413293
H -0.66566 -0.000272 2.722411
H -1.858632 1.628574 -1.513337
H -1.862 -1.624414 -1.51374

-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


