%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 -0.51856759 0.00488466 -0.03274244
C -1.19977345 1.15870617 0.12925129
C -2.58990279 1.18127436 0.16235955
C -3.290557 -0.01848039 0.0208005
C -2.57586241 -1.20571432 -0.15261033
C -1.18614818 -1.15927606 -0.17660277
H -0.60058289 2.05700771 0.22488258
H -3.10513827 2.12696211 0.29324274
H -4.37655953 -0.02760632 0.04152038
H -3.07994259 -2.158869 -0.27229622
H -0.57644799 -2.04464004 -0.3162971
Cr 1.49163947 0.01112569 0.01014741
O 1.85462562 1.44269532 -0.56915652
O 1.84653172 -0.18833418 1.54160684
O 1.87034887 -1.2174797 -0.91929091

-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


