%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:

3 1
P 1.72077509 -0.00334132 0.01228573
C 2.35633972 1.21489451 -1.18427479
C 2.34973429 0.41667106 1.66832452
C 2.31131049 -1.65896737 -0.4582767
H 2.14859626 2.24241922 -0.86519625
H 1.98332853 1.02244716 -2.19582533
H 3.45058243 1.10118566 -1.2107818
H 3.44814515 0.39096465 1.61114657
H 2.0394909 -0.31449762 2.42192819
H 2.04034442 1.42054383 1.97039031
H 3.40715019 -1.65023895 -0.36315731
H 2.0515491 -1.88688748 -1.49533632
H 1.91984635 -2.43695049 0.20483207
Rh -0.65181913 0.01597492 0.00857465
O -2.97382409 -0.03174437 0.0065369
O -0.80150821 1.53140916 -1.4156985
O -0.66496912 1.38532708 1.59517468
O -0.59976222 -1.30831675 -1.59688748
O -0.78260477 -1.65367782 1.25539579
H -3.55227337 -0.52598455 -0.60739158
H -3.58367934 0.44608461 0.60241864
H -1.69115657 1.91113195 -1.57485008
H -0.1367255 2.21986043 -1.61695547
H -1.03698684 2.28296592 1.47335501
H -0.88931816 1.10359297 2.50557264
H -0.93942957 -1.02304548 -2.47040169
H -0.84583742 -2.24711386 -1.46310156
H -0.15994283 -1.93591277 1.95539572
H -1.68770577 -1.89130131 1.54882343

-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


