%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 6
C 1.0346598 -0.00083331 -0.06284714
N 1.95564737 -0.51528857 0.79068947
C 3.23739294 -0.32879935 0.33290565
C 3.12322944 0.33353587 -0.86426876
N 1.77786087 0.51615264 -1.07368237
H 4.10947379 -0.66826697 0.87193009
H 3.8778473 0.67540926 -1.55707889
H 1.70781517 -0.97900727 1.65882188
H 1.37039919 0.97880508 -1.87992914
Fe -0.99640099 -0.0032348 0.12973535
Cl -1.68421811 -0.94602056 1.91309027
Cl -2.00968076 0.93792499 -1.49190441

-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


