%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
He -0.02978089 -0.00322357 -2.11909497
Co 0.00252775 0.00009962 -0.13726267
N -0.1947737 -2.00327786 -0.28274125
N 0.08466613 -0.01363787 1.8063423
N 0.11712379 2.01089175 -0.28208009
N -2.00879634 0.15519136 -0.21244252
N 2.00607541 -0.14439085 -0.29860349
H 0.68337852 -2.53892664 -0.3070686
H -0.74767755 -2.44768513 0.46288625
H -0.67405047 -2.27082164 -1.15650221
H 0.58833494 0.79675051 2.19435419
H -0.84204209 -0.00631984 2.25647247
H 0.56854009 -0.84308094 2.17907535
H -0.28217487 2.34834665 -1.17174941
H -0.39056932 2.53387718 0.44419385
H 1.06708989 2.40600799 -0.26945348
H -2.35080763 0.20542491 -1.18517603
H -2.52698496 -0.63274056 0.19889856
H -2.40451603 0.99064683 0.23971865
H 2.31130341 -0.09463989 -1.28372015
H 2.5412122 0.59441372 0.17666965
H 2.41916274 -1.01770972 0.05507061

-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


