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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 0.934239 -0.010802 -0.010463
N 2.106399 -0.022121 -0.018415
Fe -1.034011 0.008576 0.003052
C -2.816067 0.029691 0.015604
C -0.930773 -1.280467 1.247448
C -0.943295 -0.431938 -1.734343
C -0.904701 1.730408 0.492451
O -3.978896 0.043982 0.023975
O -0.852002 -2.115527 2.05285
O -0.873678 -0.717723 -2.859371
O -0.809058 2.845274 0.808952

-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


