%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
-1 1
S 2.318841 -1.13861 0.039229
H 3.092366 -0.028855 0.001133
W -0.075617 0.028744 -0.001041
C -0.659352 -1.279198 1.489309
C -0.645739 -1.353654 -1.428188
C -1.875826 0.896242 -0.030901
C 0.615692 1.349078 1.427234
C 0.628057 1.275445 -1.487953
O -0.99637 -2.00819 2.328528
O -0.975306 -2.124789 -2.231901
O -2.931402 1.413433 -0.048817
O 1.005854 2.091866 2.231132
O 1.025332 1.976692 -2.325038

-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


