%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
C 2.28145148 1.01683953 -0.00094427
N 1.2449092 0.51306632 -0.00071725
H 3.24887873 1.48713807 -0.00106255
Pd -0.6895882 -0.42713525 -0.00003536
P -0.98746694 -0.56912818 2.31369202
P -0.98761852 -0.57531674 -2.31324643
H -2.07753835 -1.10166215 0.00065543
H 0.03281966 -0.07649662 3.15165471
H -2.10795166 0.09340316 2.84745486
H -1.16703016 -1.85773211 2.84898225
H 0.0291349 -0.0783723 -3.15295095
H -1.15955236 -1.86629992 -2.84534858
H -2.11246248 0.07905833 -2.84783845

-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


