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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0, 1
 15           0       -0.739799   -0.037236    0.000675
 17           0       -1.424265    1.561245   -1.182050
 17           0       -1.655818    0.451784    1.832403
 17           0       -2.057594   -1.551441   -0.661631
 28           0        1.270045   -0.346703    0.013245
 15           0        3.381320    0.103138   -0.008876
  1           0        4.388654   -0.892331   -0.055780
  1           0        3.860831    0.909169   -1.067590
  1           0        3.906941    0.855333    1.067257

-H -C -N -O -P -B -S -Al -Cl -He -F 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 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 0
sdd





