%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:
        
0 1
P -2.160734 0.001985 0.000223
H -2.83793 1.228046 0.173329
H -2.839417 -0.760388 0.974778
H -2.839117 -0.460108 -1.147784
Fe 0.102011 0.000126 -0.000099
C 1.897229 -0.000197 -0.001184
C 0.073234 -1.099769 -1.428342
C 0.074797 -0.688974 1.665683
C 0.075747 1.787166 -0.236772
O 3.048755 -0.00007 -0.001061
O 0.046326 -1.802268 -2.347152
O 0.04846 -1.135798 2.73249
O 0.050103 2.934394 -0.383954

-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


