%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:

0 1
N 0.0252325 0.00894825 2.17783924
C 0.47765328 -1.30547506 2.69645099
C 0.9500348 1.06207624 2.66596563
C -1.33829866 0.28916666 2.69131259
H 0.47979774 -1.30974162 3.79814222
H 1.4893846 -1.50763265 2.33955476
H -0.19191832 -2.08890555 2.33712565
H 0.97978792 1.07386463 3.76717855
H 0.61162228 2.03788019 2.31166679
H 1.95437347 0.87109667 2.28410075
H -1.33880015 0.33439567 3.79206331
H -2.01826356 -0.50203965 2.37007293
H -1.68618429 1.24351698 2.29232965
Ni 0.01094469 -0.01569404 0.06991864
P 1.93346538 -0.56172354 -0.57485466
P -0.48395298 1.91442282 -0.59562115
P -1.42470627 -1.41219142 -0.56006428
F 3.142788 -0.55490044 0.50229715
F 2.22715372 -2.02677699 -1.16304355
F 2.69547021 0.26112468 -1.72081511
F -1.141243 2.96010672 0.45046896
F 0.64660398 2.90843465 -1.15569871
F -1.54260541 2.13907735 -1.77831159
F -2.09411106 -2.39758766 0.53613874
F -2.80071369 -0.93536485 -1.2366126
F -1.06491317 -2.54630304 -1.63548491

-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


