%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
C -1.97407795 0.00016874 -0.00027282
H -2.39589187 -0.98211538 -0.29153735
H -2.39618831 0.23890508 0.99596544
H -2.39609551 0.74350062 -0.70528359
Cu -0.00001265 0.00019141 -0.00035943
C 1.97408517 -0.00002178 -0.00035536
H 2.39626919 0.74469732 -0.70380918
H 2.39606948 0.23665102 0.99640131
H 2.39581744 -0.98175428 -0.29364835

-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


