%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
N 1.23093862 0.00899151 0.04302877
C 1.82621975 0.4107083 -1.27976254
C 1.69432762 1.01707468 1.06508546
C 1.84764439 -1.30867793 0.42190608
H 2.91100663 0.51954946 -1.17449957
H 1.42984123 1.37165536 -1.61290812
H 1.65013945 -0.35664295 -2.0335362
H 2.77523526 1.16215579 0.96692551
H 1.51082689 0.65589068 2.07652063
H 1.21448207 1.98366782 0.91394861
H 2.92677385 -1.18141714 0.56358201
H 1.71182265 -2.03924308 -0.37919409
H 1.42838344 -1.67411279 1.36193292
Co -0.91291759 -0.06957264 -0.02914206
N -0.99462703 0.11878833 1.98613424
N -2.99536492 -0.01607093 -0.00993013
N -0.9311556 -0.37209179 -2.03290965
N -1.03928004 -2.08322225 0.18131971
N -1.00169126 1.93156725 -0.33925141
H -0.78636486 1.0561028 2.34634642
H -1.91009518 -0.11541302 2.38766132
H -0.33426242 -0.49365106 2.47690965
H -3.44475209 0.10103316 -0.9254577
H -3.44279125 -0.85174819 0.38493129
H -3.36835858 0.76036759 0.54913081
H -0.34765184 -1.16104742 -2.33075547
H -1.8578581 -0.58487561 -2.41917127
H -0.59295803 0.41986383 -2.59006214
H -0.18465343 -2.59043002 -0.06542643
H -1.26195171 -2.40483315 1.13062875
H -1.76894729 -2.49847084 -0.40941434
H -0.15254188 2.34325127 -0.73930568
H -1.74791836 2.19535784 -0.99347863
H -1.18974363 2.49306588 0.49901222

-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


