%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 2.732114 0.000313 0.029016
H 3.356287 0.088225 1.289424
H 3.365089 1.04158 -0.680286
H 3.36383 -1.131279 -0.526471
Y -0.264742 0.000175 -0.001633
O -2.626572 -0.00053 -0.049648
O -0.252844 -2.348728 0.081699
O -0.352689 -0.075359 -2.345304
O -0.466055 0.073922 2.334601
O -0.250274 2.349778 -0.065254
H -3.238864 0.024667 0.717536
H -3.210331 -0.025814 -0.838751
H -1.038114 -2.939059 0.085054
H 0.516014 -2.957802 0.121773
H -0.347759 -0.872395 -2.91889
H -0.34722 0.682301 -2.969943
H -0.48702 -0.684293 2.958141
H -0.485635 0.870417 2.90852
H 0.519296 2.959282 -0.066622
H -1.0349 2.939985 -0.09978

-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


