%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:

1 1
O -0.7109025 -0.00027455 0.00029232
C -1.5518051 -1.13691761 0.0000526
C -2.83376587 -0.72304106 -0.00015541
C -2.83393235 0.72198097 -0.0001282
C -1.55206711 1.13616102 0.00008868
H -1.0468613 -2.09097212 0.00016545
H -3.70299486 -1.36677566 -0.00031571
H -3.70331345 1.36550887 -0.00026141
H -1.04734763 2.09033368 0.00019881
Zn 1.26634259 -0.00071737 0.00052937
C 3.19945822 -0.00070798 -0.00030986
H 3.54322865 0.89884801 0.51845313
H 3.54359825 -0.89863966 0.52084656
H 3.54350836 -0.0016133 -1.03852017

-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


