%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.059035 0.344066 0.001218
N 2.155225 0.75463 0.002268
Pd -0.880139 -0.381429 -0.000237
P -0.935913 -0.399491 2.300504
P -0.931446 -0.403405 -2.301031
H -2.3725 -0.939852 -0.0013
H -0.693747 0.83736 2.93222
H -2.066012 -0.818302 3.031363
H 0.054184 -1.17758 2.93442
H -0.690894 0.83287 -2.934483
H 0.061226 -1.180478 -2.932142
H -2.059627 -0.825758 -3.032802

-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


