%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
N 3.34273408 -0.12795968 -0.02501762
C 2.11310617 -0.66376949 -0.02060749
N 1.19871516 0.31815355 -0.0199676
C 1.90135542 1.52510475 -0.0242407
C 3.23794129 1.25096829 -0.02742197
H 1.90609731 -1.72479142 -0.01808881
H 4.20900511 -0.65608675 -0.02643047
H 1.39674162 2.48044773 -0.0248059
H 4.10286591 1.89686136 -0.03109856
Ta -0.96922554 0.10459232 -0.01189292
C -1.83806882 0.01542346 1.98521131
C -1.62823994 -1.97086517 -0.0063795
C -1.85147049 0.00905604 -2.00278849
C -2.03561145 2.00160449 -0.01135128
H -1.40933147 -0.83605189 2.53495119
H -2.92987584 -0.09096349 2.00045707
H -1.58149239 0.93507153 2.53276255
H -1.22983568 -2.47564177 -0.90032411
H -2.71551532 -2.11355054 -0.00226433
H -1.22347565 -2.47278121 0.88632521
H -2.94327377 -0.09806336 -2.0107048
H -1.42571614 -0.84386722 -2.55261994
H -1.5989599 0.92715885 -2.55479852
H -1.73839124 2.57610164 0.87968604
H -3.12915198 1.92159694 -0.00798504
H -1.74375228 2.57326172 -0.90599988

-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


