%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
O 0.73626243 0.25851203 -0.31113163
H 1.48119535 -0.17564745 0.12751647
Cr -1.14152939 0.04136731 0.05776276
O -3.26400633 -0.04317511 0.34609593
O -0.97498428 0.21198506 2.22592073
O -1.3166106 -2.08995159 0.33352014
O -1.03283864 2.10609178 -0.56104904
O -1.00048651 -0.50507668 -2.06505758
H -3.60450005 -0.95508571 0.30779305
H -3.89458559 0.51448007 -0.14034235
H -1.75368313 0.38669311 2.78111303
H -0.24453547 0.74291963 2.58605895
H -0.9246052 -2.50410217 1.12113633
H -1.00560956 -2.59639965 -0.43845576
H -1.24176408 2.90996121 -0.0582847
H -0.05051628 2.04538997 -0.62906218
H -0.03299144 -0.31069818 -1.99189446
H -1.34453184 0.02950432 -2.80055034

-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


