%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
C -3.331729 -0.025758 0.008225
N -2.173993 -0.017159 0.005514
H -4.402815 -0.03436 0.010735
W 0.011814 0.000072 0.000006
C 0.000059 1.602885 1.319821
C -0.005591 1.319703 -1.602932
C 2.038803 0.016528 -0.005172
C 0.024347 -1.319359 1.603116
C 0.019059 -1.603166 -1.31936
O 0.006973 2.49464 2.053436
O -0.002283 2.053058 -2.494921
O 3.198287 0.025772 -0.008905
O 0.044797 -2.053239 2.494448
O 0.03683 -2.49471 -2.053051

-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


