%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
S 1.26584036 -0.00839772 -1.15727391
C 2.09247983 -1.40778258 -0.43366752
C 3.12777034 -0.97993968 0.32279625
C 3.23874557 0.47442558 0.41614965
C 2.28737385 1.1465446 -0.26964464
H 1.76751561 -2.40761654 -0.69345429
H 3.81767751 -1.65951505 0.81305564
H 4.01874573 0.97405936 0.98194925
H 2.11964183 2.20878603 -0.39715347
Mn -0.67893757 0.05857504 0.09195427
O -1.26963067 1.44053011 -0.289873
O -0.22088458 -0.06957941 1.565261
O -1.4652636 -1.16068951 -0.45544711

-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


