%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
O 0.99786234 0.18745996 -1.06919875
H 0.93241881 0.32853502 -2.03294363
H 1.94789217 0.1689119 -0.84526228
Cu -0.59747378 -0.03657208 0.27766864
N -0.55943945 1.98010192 0.5205354
N -0.50760783 -2.0335706 -0.0842587
N -2.15937754 -0.25581328 1.60321207
H -1.47004286 2.44173994 0.41977582
H 0.0553527 2.41467235 -0.17557965
H -0.19426137 2.27480211 1.43365372
H -1.40415566 -2.46339658 -0.33727385
H -0.1486671 -2.57768497 0.70884825
H 0.12884957 -2.2296845 -0.8639087
H -3.0715059 -0.1849066 1.13670346
H -2.16823919 0.45194143 2.34501669
H -2.16216813 -1.15951897 2.08745574

-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


