%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 0.701702 -0.015464 -0.00252
N 1.512888 -1.086463 -0.000101
C 2.836184 -0.689416 0.003052
C 2.830286 0.678864 0.002993
N 1.504766 1.062764 -0.00108
H 3.65243 -1.396511 0.003857
H 3.640734 1.392534 0.003557
H 1.187117 -2.04802 -0.002366
H 1.162891 2.018995 -0.00345
Mn -1.244401 0.003188 -0.000253
O -1.510182 1.529521 -0.091445
O -1.613764 -0.667436 1.347772
O -1.609274 -0.827674 -1.257346

-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


