%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:
        
-1 1
C -1.105267 0.051963 0.000114
C -1.875779 1.234113 0.000423
C -3.277264 1.217637 0.000349
C -3.974321 0.00524 -0.00003
C -3.240787 -1.186025 -0.00034
C -1.84148 -1.153054 -0.000283
H -1.380484 2.20152 0.000737
H -3.824426 2.16068 0.000588
H -5.06316 -0.010926 -0.000066
H -3.757718 -2.145755 -0.000656
H -1.298044 -2.09571 -0.000566
Fe 0.98013 -0.005278 0.000022
C 2.743854 -0.239987 -0.000009
C 0.749963 -0.798228 -1.579741
C 0.749974 -0.799469 1.579162
C 1.085625 1.77189 0.000537
O 3.897183 -0.409603 -0.000077
O 0.576508 -1.300185 -2.619755
O 0.576484 -1.30213 2.618829
O 1.168995 2.937284 0.000791

-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


