%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
C 1.165209 -0.259017 0.008354
N 1.937171 -1.110184 0.72954
C 3.292464 -0.918435 0.485936
C 3.373658 0.091222 -0.422295
N 2.064673 0.47272 -0.693654
H 4.06031 -1.506251 0.971387
H 4.226881 0.56365 -0.890881
H 1.597522 -1.809032 1.380553
H 1.84149 1.214633 -1.3469
Co -0.80823 -0.121883 -0.005876
N -0.835672 -0.231644 2.034849
N -2.925737 0.030264 -0.04092
N -0.79654 -0.010399 -2.043402
N -0.979845 -2.148381 -0.212233
N -0.696451 1.904154 0.215163
H 0.039475 0.094403 2.459201
H -1.565693 0.345994 2.466517
H -0.991622 -1.16715 2.425947
H -3.272871 0.864174 -0.528091
H -3.402405 -0.750168 -0.505802
H -3.37303 0.070205 0.881545
H -0.079271 -0.610253 -2.465602
H -1.682045 -0.305736 -2.470334
H -0.628029 0.920297 -2.439486
H -0.087984 -2.616032 -0.407284
H -1.37408 -2.63612 0.599968
H -1.588948 -2.42538 -0.990332
H 0.176506 2.21271 0.657116
H -0.765814 2.449745 -0.650741
H -1.443057 2.283745 0.808636

-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


