%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 0.11063715 -0.09965228 2.34745185
H 0.09822272 -1.07749457 2.65178018
H 1.01425631 0.2603312 2.66808866
Ni -0.01867032 0.01448103 0.3700882
P 0.16073963 2.02194403 -0.11982206
P -1.84289396 -0.83942173 -0.13115564
P 1.63174812 -1.13798581 -0.20643511
F 0.74306155 3.0863064 0.96452199
F 1.11277311 2.55205601 -1.3335177
F -1.12288177 2.93242015 -0.530121
F -2.5899111 -1.8425714 0.90938211
F -3.16315177 0.06066272 -0.43011993
F -2.04320203 -1.82498614 -1.41553134
F 1.71477461 -2.66081585 0.36271514
F 2.18909404 -1.53314289 -1.69720273
F 3.09240272 -0.69211185 0.35696439

-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


