%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:

2 1
I 1.80402688 0.06559244 0.10464288
Co -0.81507908 -0.04679946 0.01028614
N -0.79630427 -0.00806107 2.03872208
N -2.93798132 -0.10101138 -0.0617353
N -0.64985609 -0.10755508 -2.01138126
N -0.74649941 -2.07729147 0.05886389
N -0.9073455 1.98327725 -0.04834588
H -0.3469075 0.84086208 2.39582097
H -1.70146859 -0.08130798 2.51429014
H -0.21169302 -0.7627601 2.41171571
H -3.33124256 0.30815346 -0.91413768
H -3.33214548 -1.04513902 -0.01396431
H -3.38530698 0.41304394 0.7026614
H -0.00385002 -0.84925756 -2.29982572
H -1.51314794 -0.25228985 -2.54478293
H -0.21855249 0.74425632 -2.38351724
H 0.22838812 -2.39755857 0.09190389
H -1.20543068 -2.4996511 0.87163079
H -1.16294794 -2.53499567 -0.75765598
H 0.03847097 2.38113827 -0.08209911
H -1.40185015 2.3626718 -0.86125125
H -1.3588672 2.41225179 0.76488163

-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


