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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 1.252224 -0.305811 0.001673
N 1.983901 -1.450372 0.002511
C 3.342143 -1.201685 0.002829
C 3.478648 0.156059 0.002695
N 2.197054 0.670162 0.002487
H 4.080616 -1.98914 0.003195
H 4.359012 0.780863 0.00295
H 1.576023 -2.378387 0.002616
H 1.982084 1.66081 0.002533
Ta -1.003305 -0.079345 0.00053
C -1.884583 0.009921 1.992484
C -2.040996 -1.994384 0.000079
C -1.882395 0.010274 -1.99234
C -1.637351 2.004697 0.00028
H -1.632462 -0.911802 2.538886
H -2.975616 0.123734 2.008659
H -1.447819 0.859463 2.539623
H -1.731842 -2.558681 -0.894647
H -3.136629 -1.952696 0.002822
H -1.727691 -2.559331 0.893084
H -2.973972 0.118551 -2.00978
H -1.625006 -0.909694 -2.539356
H -1.449168 0.862469 -2.538056
H -1.223245 2.49679 0.895142
H -2.719731 2.179946 -0.002553
H -1.218796 2.496706 -0.892646

-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


