%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
C -1.315209 -0.018322 -0.000178
N -2.159887 1.040481 -0.001238
C -3.493319 0.656612 -0.000661
C -3.490977 -0.703834 0.000824
N -2.154773 -1.082597 0.001127
H -4.307114 1.365444 -0.001277
H -4.301803 -1.416058 0.001749
H -1.831693 1.997741 -0.002195
H -1.829581 -2.041458 0.001876
Nb 1.045975 0.026131 -0.000129
N 0.624321 -0.680028 -1.828563
N 2.920115 -0.644412 0.000976
N 1.210236 1.988665 -0.00193
N 0.623899 -0.675053 1.830076
H 1.374275 -0.962019 -2.457535
H -0.275825 -0.898435 -2.244219
H 3.733089 -0.028079 0.001072
H 3.240459 -1.61294 0.001643
H 1.283076 2.567783 -0.838178
H 1.282366 2.568942 0.833572
H 1.373768 -0.956468 2.459397
H -0.276317 -0.89197 2.246341

-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


