%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 1.006035 -0.009982 -0.007699
H 1.390773 0.767243 -0.678606
H 1.394319 0.175004 1.00086
H 1.375193 -0.983372 -0.351858
Fe -1.138404 0.010785 0.004932
C -2.912016 0.027188 0.016357
C -0.93398 -1.334388 1.145745
C -0.941863 -0.30633 -1.730919
C -0.908165 1.66975 0.594802
O -4.080229 0.037849 0.024119
O -0.72655 -2.214006 1.890453
O -0.739964 -0.513323 -2.865691
O -0.684115 2.752936 0.979245

-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


