%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:

1 1        
               46           0       -0.802328   -1.880746   -0.596459
               15           0        1.104013   -3.192609   -0.556605
                1           0        1.490893   -3.781675   -1.775639
                1           0        2.323395   -2.618708   -0.141709
                1           0        1.055767   -4.333644    0.266179
               15           0       -3.006017   -1.149911   -0.695205
                1           0       -3.720600   -1.383792   -1.885635
                1           0       -3.878937   -1.736423    0.240214
                1           0       -3.291681    0.213882   -0.482263
               1           0       -1.462937   -3.271759   -0.991836
              15           0        0.143139    0.258395    0.043875
               6           0        1.830259    0.189575    0.763489
               6           0       -0.934546    1.015349    1.323698
               6           0        0.278291    1.458547   -1.328767
               6           0        2.053114    0.207983    2.148247
               6           0        2.922564    0.025200   -0.108272
               6           0       -1.307235    2.367726    1.306295
              6           0       -1.430162    0.178284    2.341379
               6           0        1.040028    2.633041   -1.188109
             6           0       -0.393412    1.215521   -2.537414
               6           0        3.350190    0.064289    2.652305
               1           0        1.226124    0.348325    2.837512
               6           0        4.215569   -0.112960    0.399854
               1           0        2.768003    0.026232   -1.185037
               6           0       -2.153776    2.874943    2.297548
               1           0       -0.949635    3.026777    0.521936
              6           0       -2.266902    0.690690    3.334346
               1           0       -1.161706   -0.876406    2.359975
               6           0        1.107857    3.554586   -2.233610
               1           0        1.584576    2.822552   -0.266958
               6           0       -0.322460    2.139881   -3.583305
               1           0       -0.958692    0.296943   -2.673266
               6           0        4.431685   -0.096682    1.782504
               1           0        3.512950    0.088882    3.726208
               1           0        5.053103   -0.225835   -0.283112
               6           0       -2.630911    2.041762    3.312812
               1           0       -2.439559    3.922817    2.273071
               1           0       -2.636059    0.037136    4.119938
              6           0        0.424159    3.311159   -3.430613
               1           0        1.697375    4.459512   -2.116062
               1           0       -0.841582    1.940654   -4.516584
               1           0        5.438147   -0.201867    2.177377
              1           0       -3.286618    2.440490    4.081657
               1           0        0.481856    4.028724   -4.244173

-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


