%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
C 0.75300502 -0.23168961 0.07022036
N 1.40878996 -1.34100018 -0.37209115
C 2.77577342 -1.18134409 -0.34816029
C 3.00464457 0.07519726 0.14211302
N 1.76491598 0.62691977 0.37662871
H 3.46147324 -1.95215997 -0.66633203
H 3.92700668 0.59956098 0.34163561
H 0.9308934 -2.18785598 -0.65978961
H 1.61103414 1.55590795 0.75095842
Mo -1.34144184 0.02924533 0.20421991
S -1.92417796 -2.14807387 0.30631148
S -1.83386465 1.0761459 2.18181629
S -2.13782279 1.00801418 -1.6642857
H -3.28510952 -2.22890446 0.32027757
H -2.40677533 2.21228157 1.70465956
H -1.84452861 0.13003419 -2.6640283

-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


