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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
N -0.518568 0.004885 -0.032742
C -1.199773 1.158706 0.129251
C -2.589903 1.181274 0.16236
C -3.290557 -0.01848 0.020801
C -2.575862 -1.205714 -0.15261
C -1.186148 -1.159276 -0.176603
H -0.600583 2.057008 0.224883
H -3.105138 2.126962 0.293243
H -4.37656 -0.027606 0.04152
H -3.079943 -2.158869 -0.272296
H -0.576448 -2.04464 -0.316297
Cr 1.491639 0.011126 0.010147
O 1.854626 1.442695 -0.569157
O 1.846532 -0.188334 1.541607
O 1.870349 -1.21748 -0.919291

-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


