%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 1
Nb 0.000004 -0.01004 -0.031286
N 0.005617 -0.164896 1.914119
N 1.654537 -0.826895 -0.685513
N -1.649842 -0.844186 -0.676504
N -0.009914 1.897378 -0.405555
H 0.846494 -0.286509 2.479656
H -0.82743 -0.306896 2.486264
H 1.832547 -1.832376 -0.728163
H 2.448487 -0.325345 -1.085821
H -1.8079 -1.849938 -0.764267
H -2.461917 -0.341689 -1.037746
H -0.028678 2.262117 -1.361312
H -0.00454 2.662446 0.268296

-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


