%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
P -0.15114443 0.2720354 -0.10469109
C 0.07737034 0.0990838 1.74007267
C 1.60441651 -0.06409455 -0.64429846
C -0.8873677 -1.40579671 -0.46225164
H 0.65624188 0.94763491 2.12260098
H -0.89944405 0.11101002 2.23727625
H 0.59723616 -0.83074636 2.0082345
H 2.00723505 -0.98198109 -0.19496371
H 1.64464506 -0.1607641 -1.73540934
H 2.24715869 0.77709182 -0.36017591
H -0.29280995 -2.22050078 -0.02698366
H -1.9044022 -1.45822327 -0.0568047
H -0.95220268 -1.55898775 -1.54566343

-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


