%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 0.16947818 0.65683493 0.05567497
C 1.15889198 1.3558493 0.79350745
C 1.29609393 2.74044315 0.76035776
C 0.42344632 3.4950645 -0.03461524
C -0.57258431 2.86376839 -0.78922035
C -0.68421671 1.47746434 -0.73200296
H 1.85175924 0.80447469 1.42335517
H 2.0629621 3.24367203 1.33923184
N 0.55328352 4.94001564 -0.07706152
H -1.23778864 3.45871958 -1.40553777
H -1.4591478 1.00870255 -1.33419357
O 1.44712326 5.47695711 0.59700061
O -0.23437072 5.58749737 -0.78566472
Ru -0.13326171 -1.43674979 0.06664358
S -0.61492393 -3.92315733 -0.0092792
S -2.19752263 -1.13726931 0.8754765
S 1.55349094 -1.78354458 1.48351522
S 0.24623211 -1.3973529 -2.13036455
H 0.61756296 -4.3412926 -0.38820726
H -2.2897319 0.21148619 1.03428781
H 1.47985507 -3.12888097 1.67631611
H -0.01970926 -2.69168629 -2.45921989

-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


