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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 0.504079 0.007007 -0.044185
C 1.184886 1.213649 0.126751
C 2.583381 1.188926 0.162316
C 3.271644 -0.021459 0.028437
C 2.566746 -1.216743 -0.147862
C 1.168118 -1.212644 -0.186038
H 0.644361 2.148861 0.223586
H 3.129908 2.119793 0.288844
H 4.357948 -0.03209 0.052414
H 3.100444 -2.156545 -0.262528
H 0.614763 -2.134416 -0.328542
Mn -1.44942 0.01405 0.007779
O -1.805967 1.420095 -0.563291
O -1.775494 -0.179167 1.521745
O -1.824546 -1.195667 -0.90109

-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


