%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:

1 3
C -0.04094032 0.00148538 -0.00847419
C -0.83510236 1.18220802 0.02668608
C -2.23100395 1.16704313 0.01082276
C -2.88738997 -0.06322027 -0.04361113
C -2.17386246 -1.26258284 -0.08417151
C -0.77959549 -1.21340301 -0.06630228
H -0.36114087 2.16796953 0.06672335
H -2.81260186 2.08217934 0.03957624
N -4.35716289 -0.09728013 -0.05902223
H -2.71241564 -2.2030504 -0.12919555
H -0.26006791 -2.17639331 -0.10204307
O -4.90222252 -1.20156645 -0.1079503
O -4.95385087 0.98035804 -0.02174593
Cr 1.96675767 0.04435885 0.03916279
O 4.19833215 0.10179158 0.02024052
O 1.96291334 -1.43617036 1.53189742
O 1.90854134 1.49986832 1.58067161
O 2.14913088 -1.33775489 -1.55749801
O 2.00903889 1.50529813 -1.47398885
H 4.81721533 0.30396811 0.74168342
H 4.72005633 -0.34673473 -0.66665948
H 2.55539249 -2.20653045 1.55769082
H 1.06375238 -1.74913619 1.74790867
H 2.33702267 1.27408337 2.42381466
H 0.97020715 1.66865671 1.79589996
H 1.31089 -1.82120831 -1.68979752
H 2.28413261 -0.84181091 -2.38531806
H 1.12649287 1.87372108 -1.67043722
H 2.63247902 2.25128167 -1.43434897

-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


