%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:

2 2
P 1.45955882 0.02502127 -0.04183862
C 2.39307178 -0.0458955 1.53731097
C 2.08101986 -1.35904913 -1.07201676
C 1.99545025 1.56011744 -0.89004068
H 2.17936066 -0.97823204 2.06936814
H 2.12679957 0.79892985 2.1802506
H 3.46835837 -0.00093696 1.32641757
H 3.16284491 -1.24878461 -1.21202559
H 1.60628594 -1.35335798 -2.05871071
H 1.90139426 -2.32099263 -0.58155249
H 3.08129752 1.53120868 -1.03906939
H 1.76215426 2.44150468 -0.28431924
H 1.51800314 1.64960125 -1.87136577
Cu -0.87906518 -0.07066903 0.39354847
N -1.20890388 1.96114001 0.10535541
N -1.09152201 -2.06656728 -0.14536968
N -2.52685607 -0.20096169 1.72888326
H -2.2056674 2.18933328 0.04288474
H -0.7901669 2.31605417 -0.75846424
H -0.83506664 2.54650688 0.85805348
H -2.07364769 -2.34234154 -0.23978762
H -0.68224615 -2.71801261 0.530711
H -0.65556867 -2.28712203 -1.04469569
H -3.44240161 -0.19126582 1.26909072
H -2.55426142 0.56646468 2.40635856
H -2.51619894 -1.05346796 2.29611099

-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


