%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
N 1.1659032 -0.00964456 -0.00822216
H 1.545218 0.70219943 -0.63198408
H 1.53200842 -0.90907756 -0.31908386
H 1.54917145 0.16744736 0.91990425
Fe -0.95103254 0.00998311 0.00411776
C -2.7375786 0.02629326 0.01469676
C -0.91352102 -1.35718694 1.1939361
C -0.92134134 -0.33805455 -1.77491453
C -0.88829928 1.72376626 0.59197566
O -3.89082429 0.03693916 0.02169293
O -0.86568663 -2.23026143 1.95346675
O -0.87868349 -0.56078417 -2.91069571
O -0.82400528 2.81773301 0.96685

-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


