%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
O 0.712961 2.1387 0.003185
H 1.2618 2.332485 -0.774391
H 1.265098 2.328913 0.779312
Fe 0.039053 0.096151 0.000167
C -0.522367 -1.592354 -0.002867
C -0.843406 0.43492 1.560227
C 1.772678 -0.450897 -0.004558
C -0.850168 0.442377 -1.55438
O -0.883201 -2.687402 -0.004966
O -1.405164 0.65029 2.546518
O 2.881191 -0.784982 -0.007535
O -1.416126 0.662691 -2.537178

-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


