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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
 16       1.259586       1.318721       0.000000
 6       0.374080       2.184121       1.276254
 6      -0.448507       3.109081       0.725098
 6      -0.448507       3.109081      -0.725098
 6       0.374080       2.184121      -1.276254
 1       0.592336       1.971126       2.315245
 1      -1.047751       3.788605       1.322194
 1      -1.047751       3.788605      -1.322194
 1       0.592336       1.971126      -2.315245
 49      -0.063269      -0.895736       0.000000
 17      -0.448507      -1.536658      -2.124961
 17      -0.448507      -1.536658       2.124961

-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


