%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 1
P 1.15449216 -0.01101879 0.05142494
C 1.77823795 0.00113604 1.77105655
C 1.83167368 -1.48445758 -0.80138558
C 1.80736839 1.46634162 -0.81351198
H 1.42882573 -0.8881872 2.30466544
H 1.41540244 0.88973838 2.29684754
H 2.87379361 0.00938782 1.76353331
H 2.92604214 -1.42940934 -0.80469005
H 1.47247402 -1.51815627 -1.83482973
H 1.5250658 -2.39986435 -0.28573874
H 2.90250126 1.42951264 -0.816548
H 1.48559575 2.3807677 -0.30541042
H 1.44763307 1.48553925 -1.84714646
In -1.40447816 -0.03122023 -0.05054391
Cl -2.46832225 -0.03246497 1.95045036
Cl -2.1434666 -0.04372253 -2.19753019

-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


