%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
               49           0        1.966726   -0.284855   -0.342251
               17           0        3.181121    1.643192   -0.408286
               17           0        2.767914   -2.414742   -0.453558
              15           0       -0.526756    0.044619    0.036357
                6           0       -1.042409    1.606163   -0.725989
                6           0       -0.735803    0.141902    1.838739
                6           0       -1.490049   -1.331112   -0.643048
                6           0       -1.801710    2.543860   -0.008378
                6           0       -0.687808    1.857524   -2.063327
               6           0       -1.645475   -0.689115    2.510209
               6           0        0.045356    1.068547    2.556667
               6           0       -2.676010   -1.076672   -1.352688
               6           0       -1.056611   -2.653445   -0.433756
               6           0       -2.210395    3.723234   -0.636301
               1           0       -2.074480    2.360168    1.026316
               6           0       -1.103213    3.035006   -2.682359
               1           0       -0.104959    1.135786   -2.633458
               6           0       -1.780706   -0.579904    3.897111
               1           0       -2.245490   -1.409275    1.962331
               6           0       -0.099378    1.169173    3.939730
               1           0        0.741245    1.731197    2.043813
               6           0       -3.429438   -2.147132   -1.838920
               1           0       -3.010751   -0.057821   -1.522427
               6           0       -1.818493   -3.713979   -0.923476
               1           0       -0.135091   -2.864902    0.102706
               6           0       -1.861879    3.969507   -1.967226
               1           0       -2.798306    4.449013   -0.082265
               1           0       -0.829185    3.227339   -3.715315
               6           0       -1.010153    0.342967    4.609964
               1           0       -2.487490   -1.219087    4.417959
               1           0        0.497553    1.888423    4.492591
               6           0       -3.002521   -3.461495   -1.626020
               1           0       -4.346818   -1.952214   -2.386471
               1           0       -1.483309   -4.734396   -0.763538
               1           0       -2.177437    4.890646   -2.448413
               1           0       -1.117643    0.420213    5.687976
               1           0       -3.589509   -4.290310   -2.011111

-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


