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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 1.240131 0.000126 -0.012188
N 2.413362 -0.000568 -0.021106
W -0.988397 0.000153 0.004348
C -0.957215 -1.442906 -1.47799
C -0.958074 1.482118 -1.438908
C -3.017678 0.000106 0.01924
C -0.936178 -1.481973 1.446924
C -0.935444 1.443445 1.485778
O -0.956471 -2.252653 -2.309203
O -0.958236 2.313434 -2.248567
O -4.188845 -0.000718 0.028601
O -0.923777 -2.313635 2.256119
O -0.922385 2.252997 2.317081

-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


