%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 6
C 1.03466 -0.000833 -0.062847
N 1.955647 -0.515289 0.790689
C 3.237393 -0.328799 0.332906
C 3.123229 0.333536 -0.864269
N 1.777861 0.516153 -1.073682
H 4.109474 -0.668267 0.87193
H 3.877847 0.675409 -1.557079
H 1.707815 -0.979007 1.658822
H 1.370399 0.978805 -1.879929
Fe -0.996401 -0.003235 0.129735
Cl -1.684218 -0.946021 1.91309
Cl -2.009681 0.937925 -1.491904

-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


