%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 1.62246 -0.020698 -0.006357
C 2.050108 -1.654287 -0.018212
N 2.38613 -2.77967 -0.025541
W -1.053593 0.003329 0.006839
C -1.061902 -1.442324 -1.481974
C -0.989203 1.47806 -1.434111
C -3.047743 0.062705 0.017513
C -1.049515 -1.478438 1.459984
C -0.974334 1.44267 1.482452
O -1.093753 -2.236744 -2.323001
O -0.973366 2.309752 -2.244238
O -4.219709 0.094793 0.0236
O -1.075729 -2.29321 2.281453
O -0.949851 2.25502 2.311722

-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


