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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
S 1.494926 -0.015591 -0.402861
C 1.908697 -1.243015 0.673716
N 2.009253 -2.118246 1.445864
Co -0.827709 -0.100114 -0.122769
N -0.590479 -0.151477 1.888048
N -2.939772 -0.060892 -0.004572
N -0.930407 -0.10141 -2.158812
N -0.848566 -2.126305 -0.117479
N -0.810053 1.940043 -0.043661
H -0.111402 0.681702 2.244159
H -1.441964 -0.247447 2.449148
H 0.024495 -0.926795 2.16916
H -3.35072 0.732068 -0.506381
H -3.388049 -0.889557 -0.406815
H -3.31812 0.006211 0.944844
H -0.246882 -0.762511 -2.54293
H -1.837589 -0.354562 -2.562939
H -0.676868 0.792445 -2.590995
H 0.021409 -2.506203 0.28235
H -1.60494 -2.530382 0.443378
H -0.930303 -2.562035 -1.040888
H 0.134442 2.286852 0.160865
H -1.093802 2.42038 -0.902913
H -1.413755 2.325442 0.689206

-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


