%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
S 1.591638 0.001006 -0.050514
H 1.814533 -0.003308 1.284269
W -1.072369 0.000388 -0.021573
C -1.017146 -1.439348 -1.503705
C -1.016644 1.478876 -1.465102
C -3.070879 -0.000114 -0.008988
C -0.992 -1.477049 1.417832
C -0.992945 1.438838 1.456562
O -0.996781 -2.250337 -2.335077
O -0.9961 2.311236 -2.275024
O -4.246386 -0.00032 0.0061
O -0.945653 -2.308604 2.228127
O -0.946951 2.248661 2.288641

-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


