%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
C 0.982132 -0.229365 0.007961
N 1.658555 -1.388982 -0.205781
C 3.036302 -1.224259 -0.147102
C 3.24307 0.09276 0.114349
N 1.98219 0.669981 0.203083
H 3.729642 -2.037698 -0.292816
H 4.153061 0.657847 0.242299
H 1.172952 -2.25702 -0.384841
H 1.800907 1.646846 0.390531
Fe -0.992852 -0.011194 0.013068
C -2.789775 0.156212 0.011689
C -1.035131 -1.187885 1.373243
C -0.977133 -0.589167 -1.690516
C -0.760157 1.729266 0.357565
O -3.93792 0.26309 0.010772
O -1.024832 -1.946954 2.250062
O -0.929539 -0.96249 -2.787538
O -0.507918 2.842643 0.579867

-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


