%mem=6400mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1, 1
5 1.065961 0.198536 -0.134588
8 1.954731 0.084791 0.926731
6 3.283351 0.324268 0.443116
6 3.148125 0.269498 -1.092999
8 1.740519 0.401886 -1.331888
1 3.959598 -0.439907 0.844133
1 3.618449 1.310029 0.796077
1 3.681408 1.080621 -1.602815
1 3.490576 -0.690210 -1.505257
24 -1.026443 -0.006608 0.031942
8 -1.106117 -1.600795 -0.153354
8 -1.315441 0.562840 1.501148
8 -1.555893 0.887541 -1.187348

-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





