%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
B -1.10910448 0.00066388 0.0020142
O -1.90548333 -1.13684477 -0.10831028
C -3.28923196 -0.74392201 -0.2009791
C -3.28985773 0.74640893 0.19381526
O -1.90543198 1.13859604 0.10828534
H -3.88613123 -1.36926756 0.47041357
H -3.63049577 -0.90426029 -1.23136558
H -3.88293421 1.37207028 -0.48066306
H -3.63635575 0.90694357 1.22242128
Pd 1.0180473 -0.00006268 0.0073393
P 1.12955211 -2.27556169 0.05840915
P 1.13118256 2.27537247 -0.04297721
H 2.70306234 -0.00079815 0.01156131
H -0.02751897 -3.08425053 0.07646085
H 1.82038503 -2.90519686 -1.00060723
H 1.82857706 -2.86432864 1.1354216
H -0.02534877 3.08470055 -0.06625693
H 1.81740266 2.90439636 1.01940066
H 1.83550411 2.86407211 -1.11657213

-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


