%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 3
C 0.97294718 -0.01768408 0.01239304
C 1.74503328 1.07337013 0.49589592
C 3.14692768 1.0807062 0.48827936
C 3.85046854 -0.01864316 -0.01061822
C 3.13602825 -1.11931011 -0.49444065
C 1.73545397 -1.1109012 -0.48000712
H 1.24948543 1.95930298 0.90936701
H 3.6884754 1.9425187 0.87251225
H 4.93664521 -0.01973732 -0.01984663
H 3.6702828 -1.98435166 -0.88149655
H 1.23097899 -2.00591138 -0.85893834
Cr -1.05980931 0.00370695 0.00385089
O -3.26742276 0.04437439 0.19146739
O -1.02858628 0.58229732 2.02442792
O -1.17914273 -2.00164683 0.67151409
O -0.96777053 1.94312726 -0.84426347
O -1.03443032 -0.78178119 -1.97218794
H -3.64254196 -0.58704392 0.82961848
H -3.94583592 0.17649601 -0.49124409
H -1.61614941 1.20017548 2.49033109
H -0.11876903 0.72956546 2.34439355
H -0.32875178 -2.2231879 1.09445824
H -1.3089524 -2.66131547 -0.03170426
H -1.51826457 2.71297226 -0.62570642
H -0.03564034 2.2396488 -0.85145057
H -0.08961942 -0.80604203 -2.22533555
H -1.48922147 -0.28393777 -2.67185006

-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


