%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 0.98476712 -0.00524539 -0.00064843
C 1.75871338 -1.19463277 -0.00067601
C 3.15697241 -1.20859617 -0.00100592
C 3.86497042 -0.00135299 -0.001339
C 3.15951085 1.20555362 -0.00133613
C 1.75214853 1.1793126 -0.00099208
H 1.24687014 -2.15701503 -0.00041942
H 3.7180237 -2.14169069 -0.00100919
O 5.25066953 -0.10687971 -0.00168835
H 3.6768158 2.16149574 -0.00160413
H 1.23941575 2.1414074 -0.00099792
C 6.00012703 1.08911051 -0.00158751
H 5.797426 1.69851741 0.89279439
H 7.05247095 0.78972337 -0.00163595
H 5.79741038 1.69868949 -0.89584994
Cu -0.94204475 -0.00268986 -0.00017647
C -2.84039276 0.00755606 0.00028665
N -4.01500109 0.01579533 0.00057176

-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


