%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 0.753005 -0.23169 0.07022
N 1.40879 -1.341 -0.372091
C 2.775773 -1.181344 -0.34816
C 3.004645 0.075197 0.142113
N 1.764916 0.62692 0.376629
H 3.461473 -1.95216 -0.666332
H 3.927007 0.599561 0.341636
H 0.930893 -2.187856 -0.65979
H 1.611034 1.555908 0.750958
Mo -1.341442 0.029245 0.20422
S -1.924178 -2.148074 0.306311
S -1.833865 1.076146 2.181816
S -2.137823 1.008014 -1.664286
H -3.28511 -2.228904 0.320278
H -2.406775 2.212282 1.70466
H -1.844529 0.130034 -2.664028

-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


