%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:

2 1
Cl 1.19191504 -0.01869386 0.01649459
Rh -1.08601927 0.0010037 0.00209565
O -3.26506283 0.0024376 -0.10370155
O -1.06220452 0.50380649 2.01247129
O -1.12825792 -2.02955855 0.40583036
O -1.08520894 2.0334182 -0.40545835
O -1.07597557 -0.50747228 -2.00256723
H -3.81297327 0.80784163 -0.17049257
H -3.83681354 -0.71324169 0.23445371
H -1.64150772 0.01186286 2.63007788
H -0.16063368 0.51861443 2.40252676
H -0.27008628 -2.37126366 0.74049983
H -1.35318542 -2.58523366 -0.37075907
H -1.28711496 2.60408203 0.36617837
H -0.22593904 2.35382037 -0.75748655
H -0.19736299 -0.47273013 -2.43890869
H -1.72596067 -0.07192552 -2.59183509

-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


