%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 2
F 0.016597 -1.839206 0.004569
Cu 0.001496 -0.015995 -0.005
N 2.059803 -0.181908 0.002903
N -2.054412 -0.218609 0.002821
N -0.023228 2.052638 0.001695
H 2.545307 0.099814 -0.851233
H 2.141339 -1.202083 0.07239
H 2.571884 0.222741 0.789033
H -2.5482 0.061028 -0.847156
H -2.571966 0.169392 0.793706
H -2.115883 -1.240739 0.06432
H -0.795643 2.444787 -0.541903
H 0.830829 2.469071 -0.376024
H -0.125571 2.427839 0.948799

-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


