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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2, 1
  5           0        1.349759    0.000033    0.000042
  8           0        2.164399    1.142871    0.099419
  6           0        3.514506    0.763007   -0.109460
  6           0        3.514481   -0.763047    0.109476
  8           0        2.164349   -1.142856   -0.099341
  1           0        4.170192    1.300229    0.591891
  1           0        3.819099    1.024617   -1.137671
  1           0        4.170115   -1.300267   -0.591925
  1           0        3.819120   -1.024692    1.137663
 78           0       -0.654614    0.000002   -0.000003
  9           0       -2.816168   -0.000022   -0.000053
  9           0       -0.646505   -1.438923   -1.388758
  9           0       -0.646648    1.438932    1.388751
  9           0       -0.638124    1.372177   -1.457242
  9           0       -0.638255   -1.372170    1.457229

-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





