%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:
        
0 1
C -0.713091 -0.049298 -0.000124
N -1.509325 1.037656 -0.000224
C -2.850004 0.689231 0.000122
C -2.886228 -0.672957 0.000051
N -1.564887 -1.094143 -0.000218
H -3.643686 1.419686 0.000298
H -3.717031 -1.360984 0.000157
H -1.121462 1.974311 -0.000253
H -1.247199 -2.05509 -0.000256
Cr 1.300147 0.002654 0.00004
O 1.491049 1.585806 0.001607
O 1.675652 -0.759771 1.342335
O 1.675959 -0.757043 -1.343705

-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


