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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0, 1
5 0.665417 0.000203 0.000173
8 1.433383 -1.144304 -0.032693
6 2.828666 -0.770338 0.058178
6 2.828549 0.770952 -0.058745
8 1.433256 1.144777 0.032540
1 3.378159 -1.263717 -0.748944
1 3.217787 -1.122209 1.020100
1 3.378219 1.264457 0.748165
1 3.217340 1.122802 -1.020813
30 -1.397815 -0.000064 0.000277
6 -3.362176 -0.000636 -0.000408
1 -3.761509 -0.075091 -1.021833
1 -3.762341 -0.848075 0.573787
1 -3.762973 0.920766 0.445024

-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





