%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 2
Xe 1.91560931 0.25702178 -1.26280294
Cu -0.69955495 -0.00909142 0.09825993
N -0.81690704 1.99467758 0.05193587
N -0.65397137 -1.9514923 -0.40827147
N -1.86549044 -0.25403925 1.78026451
H -1.73390633 2.36666741 0.32409993
H -0.63611431 2.36876961 -0.88747159
H -0.13069406 2.45112574 0.66474935
H -1.53259045 -2.45128831 -0.23074487
H 0.07780858 -2.47734942 0.08439434
H -0.45956289 -2.08356079 -1.40822352
H -2.87008879 -0.27683671 1.56900995
H -1.73559889 0.49704502 2.46682543
H -1.65980059 -1.12463187 2.28241929

-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


