%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:

0 1
C 0.50407869 0.00700718 -0.04418498
C 1.18488619 1.21364862 0.12675062
C 2.5833808 1.18892586 0.16231566
C 3.27164409 -0.02145885 0.02843745
C 2.56674637 -1.21674346 -0.14786249
C 1.16811759 -1.21264391 -0.18603759
H 0.64436131 2.14886112 0.22358574
H 3.12990798 2.11979346 0.28884431
H 4.35794792 -0.03209048 0.05241408
H 3.10044441 -2.156545 -0.2625276
H 0.61476272 -2.13441599 -0.32854212
Mn -1.44941975 0.01405033 0.00777913
O -1.80596678 1.42009461 -0.56329135
O -1.77549421 -0.17916706 1.52174476
O -1.82454633 -1.19566743 -0.90108961

-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


