%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
S -2.176331 0.031581 -0.057895
H -2.54831 -1.248091 0.185464
H -2.536177 0.482217 1.167707
Co 0.235429 -0.004033 0.005339
N 0.212918 -1.841667 -0.874726
N 2.280364 0.026426 0.020481
N 0.171662 1.869775 0.812031
N 0.31394 -0.863041 1.848083
N 0.247014 0.841467 -1.856455
H -0.440829 -1.91164 -1.664947
H 1.116099 -2.130142 -1.271083
H -0.053795 -2.613107 -0.250715
H 2.706177 0.513134 -0.778295
H 2.676853 0.487184 0.848959
H 2.716506 -0.903901 0.018382
H -0.179232 1.91695 1.776597
H 1.082964 2.343727 0.846293
H -0.431251 2.518468 0.289738
H -0.581135 -1.228267 2.193962
H 0.955999 -1.663904 1.896321
H 0.640001 -0.233757 2.591924
H -0.685381 1.015646 -2.25428
H 0.716544 1.754635 -1.89502
H 0.728412 0.27372 -2.564739

-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


