%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:

2 1
Cl 1.36105519 0.04311285 0.0817768
Co -0.86563314 -0.04675998 0.00774437
N -0.81827963 -0.00488319 2.04124517
N -2.96342223 -0.0956457 -0.06271584
N -0.67873729 -0.11484715 -2.01697902
N -0.76264287 -2.08275839 0.06637175
N -0.91659359 1.9910394 -0.04917295
H -0.40570814 0.86946961 2.38063823
H -1.69669686 -0.13545289 2.5524547
H -0.16903098 -0.72317206 2.37783358
H -3.35226021 0.34633064 -0.90079943
H -3.35624193 -1.04162511 -0.05027938
H -3.40773425 0.3907128 0.72147316
H -0.01053758 -0.85018134 -2.26903347
H -1.5203964 -0.27279697 -2.57971354
H -0.24055058 0.7399853 -2.37356793
H 0.230844 -2.34080388 0.10658117
H -1.20449513 -2.52105603 0.88012874
H -1.15015941 -2.56533646 -0.75000842
H 0.05476539 2.32442409 -0.02454727
H -1.33839087 2.39686761 -0.88974177
H -1.39474372 2.4409459 0.7370342

-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


