%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 3.26357773 -0.00318709 0.4563473
C 2.02979987 -0.46554932 0.71810377
N 1.12925699 0.23844879 0.01020338
C 1.85060508 1.18253388 -0.72422405
C 3.18272873 1.03133016 -0.4450952
H 1.82913198 -1.28139851 1.39773277
H 4.12598291 -0.36411409 0.86377566
H 1.38829422 1.89223892 -1.39470499
H 4.05360819 1.56240327 -0.80709792
Co -0.83863757 0.01772992 -0.01257175
N -0.84590567 -0.15149985 2.02774796
N -2.90590065 -0.20206672 -0.03142535
N -0.80211078 0.19090878 -2.05417374
N -0.62663937 -2.00023891 -0.28775685
N -1.06351925 2.03894957 0.24175307
H -0.12724958 0.44932872 2.44659211
H -1.72916525 0.12164189 2.47330364
H -0.65415178 -1.09015972 2.39350264
H -3.32125215 -0.22793902 -0.96960973
H -3.23180727 -1.06266686 0.42360675
H -3.41211149 0.55267269 0.44525676
H 0.12677888 -0.04588757 -2.42094274
H -1.45489707 -0.42421856 -2.55206654
H -1.00140797 1.12973751 -2.41657351
H 0.28948723 -2.22426275 -0.69214578
H -0.69667192 -2.57429538 0.55952557
H -1.31491174 -2.40874073 -0.93028656
H -0.15792048 2.50018722 0.38661372
H -1.50282546 2.53222369 -0.54353341
H -1.62805643 2.29963271 1.05792462

-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


