%mem=6400mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0, 1
5 1.391316 0.050664 -0.111892
8 2.230240 0.424063 0.929316
6 3.602939 0.290726 0.512315
6 3.523999 -0.506276 -0.806961
8 2.132367 -0.445128 -1.176014
1 4.167680 -0.224390 1.295657
1 4.024431 1.293614 0.372148
1 4.127107 -0.072212 -1.610477
1 3.806510 -1.558589 -0.679863
41 -0.999932 0.258391 -0.089836
7 -2.655129 -0.768736 0.452247
7 -0.618916 -0.910025 -1.697156
7 -1.382340 2.042539 -0.878152
7 -0.451778 0.677093 1.812146
1 -2.729554 -1.694348 0.870746
1 -3.588619 -0.382026 0.323678
1 -1.378621 -1.451033 -2.106543
1 0.273827 -1.181248 -2.097539
1 -1.457448 2.222332 -1.875580
1 -1.385898 2.911321 -0.350878
1 0.478829 0.760156 2.209677
1 -1.156597 0.644987 2.546764

-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





