%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
O 1.033378 -0.000017 -0.001244
H 1.798467 -0.000852 0.588772
Ta -0.885172 -0.000212 0.044322
C -1.826726 -0.000305 2.040954
C -1.722319 -2.049071 0.022336
C -1.701798 -0.000202 -2.004077
C -1.722449 2.048598 0.022391
H -1.528532 -0.890447 2.615171
H -2.92437 -0.000387 1.981789
H -1.528624 0.889805 2.615252
H -1.366205 -2.606663 -0.856576
H -2.821126 -2.053564 -0.004109
H -1.411769 -2.606852 0.919083
H -2.800631 -0.000387 -2.011297
H -1.361355 -0.88951 -2.554094
H -1.361684 0.889294 -2.554002
H -1.412161 2.606343 0.919252
H -2.82125 2.053021 -0.004313
H -1.366129 2.606246 -0.856396

-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


