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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
 27       0.000623       0.000434      -0.167671
 7      -2.000130      -0.175707      -0.374552
 7      -0.014828       0.000498       1.773865
 7       1.999117       0.172391      -0.357235
 7       0.180848      -1.997460      -0.317669
 7      -0.167360       1.999187      -0.319942
 1      -2.427131       0.598587      -0.904071
 1      -2.542296      -0.221546       0.499881
 1      -2.283318      -1.016035      -0.899486
 1       0.925383       0.117327       2.178852
 1      -0.386847      -0.873337       2.173347
 1      -0.586687       0.760822       2.169406
 1       2.266490       0.183911      -1.356154
 1       2.560987      -0.589314       0.046705
 1       2.418962       1.029566       0.026898
 1       0.284555      -2.290201      -1.303985
 1      -0.619585      -2.543388       0.029943
 1       0.995055      -2.409693       0.158123
 1      -0.111101       2.304480      -1.306145
 1       0.558399       2.548619       0.159902
 1      -1.053221       2.396116       0.022632

-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


