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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
N 1.165903 -0.009645 -0.008222
H 1.545218 0.702199 -0.631984
H 1.532008 -0.909078 -0.319084
H 1.549171 0.167447 0.919904
Fe -0.951033 0.009983 0.004118
C -2.737579 0.026293 0.014697
C -0.913521 -1.357187 1.193936
C -0.921341 -0.338055 -1.774915
C -0.888299 1.723766 0.591976
O -3.890824 0.036939 0.021693
O -0.865687 -2.230261 1.953467
O -0.878683 -0.560784 -2.910696
O -0.824005 2.817733 0.96685

-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


