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srDFT_G2/G09/Mixed_core/Molecules/vdz/NaCl.out
eginer 71c7607f9c updated data
2019-04-09 14:51:49 +02:00

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Entering Gaussian System, Link 0=g09
Input=NaCl.inp
Output=NaCl.out
AtFile(1): Na.gbs
AtFile(1): Cl.gbs
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8863.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8864.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
9-Apr-2019
******************************************
----------------------------------------------
#p ROCCSD(T,Window=(7,0)) GEN pop=full gfprint
----------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=91,37=7/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Apr 9 11:33:23 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Na
Cl 1 NaCl
Variables:
NaCl 2.36076
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 23 35
AtmWgt= 22.9897697 34.9688527
NucSpn= 3 3
AtZEff= 0.0000000 0.0000000
NQMom= 10.4000000 -8.1650000
NMagM= 2.2175200 0.8218740
AtZNuc= 11.0000000 17.0000000
Leave Link 101 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
2 17 0 0.000000 0.000000 2.360764
---------------------------------------------------------------------
Stoichiometry ClNa
Framework group C*V[C*(NaCl)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 -1.433321
2 17 0 0.000000 0.000000 0.927443
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
Leave Link 202 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
General basis read from cards: (5D, 7F)
Centers: 1
S 11 1.00
Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04
Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03
Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02
Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02
Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01
Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01
Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01
Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02
Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03
Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03
Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04
S 11 1.00
Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04
Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04
Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03
Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02
Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02
Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01
Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01
Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02
Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01
Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01
Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02
S 11 1.00
Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05
Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04
Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04
Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03
Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03
Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02
Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02
Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02
Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01
Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01
Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01
S 1 1.00
Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00
P 7 1.00
Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03
Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02
Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01
Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01
Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01
Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01
Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03
P 7 1.00
Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04
Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03
Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02
Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02
Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02
Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02
Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01
P 1 1.00
Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 2.9490000000D+00 Coefficients= 1.0000000000D+00
****
Centers: 2
S 11 1.00
Exponent= 1.2790000000D+05 Coefficients= 2.4115300000D-04
Exponent= 1.9170000000D+04 Coefficients= 1.8709500000D-03
Exponent= 4.3630000000D+03 Coefficients= 9.7082700000D-03
Exponent= 1.2360000000D+03 Coefficients= 3.9315300000D-02
Exponent= 4.0360000000D+02 Coefficients= 1.2593200000D-01
Exponent= 1.4570000000D+02 Coefficients= 2.9934100000D-01
Exponent= 5.6810000000D+01 Coefficients= 4.2188600000D-01
Exponent= 2.3230000000D+01 Coefficients= 2.3720100000D-01
Exponent= 6.6440000000D+00 Coefficients= 1.9153100000D-02
Exponent= 2.5750000000D+00 Coefficients= -3.3479200000D-03
Exponent= 5.3710000000D-01 Coefficients= 9.2988300000D-04
S 11 1.00
Exponent= 1.2790000000D+05 Coefficients= -6.7892200000D-05
Exponent= 1.9170000000D+04 Coefficients= -5.2183600000D-04
Exponent= 4.3630000000D+03 Coefficients= -2.7651300000D-03
Exponent= 1.2360000000D+03 Coefficients= -1.1153700000D-02
Exponent= 4.0360000000D+02 Coefficients= -3.8591900000D-02
Exponent= 1.4570000000D+02 Coefficients= -9.9484800000D-02
Exponent= 5.6810000000D+01 Coefficients= -2.0139200000D-01
Exponent= 2.3230000000D+01 Coefficients= -1.3031300000D-01
Exponent= 6.6440000000D+00 Coefficients= 5.0944300000D-01
Exponent= 2.5750000000D+00 Coefficients= 6.1072500000D-01
Exponent= 5.3710000000D-01 Coefficients= 4.2154900000D-02
S 11 1.00
Exponent= 1.2790000000D+05 Coefficients= 2.0498600000D-05
Exponent= 1.9170000000D+04 Coefficients= 1.5829800000D-04
Exponent= 4.3630000000D+03 Coefficients= 8.3363900000D-04
Exponent= 1.2360000000D+03 Coefficients= 3.3988000000D-03
Exponent= 4.0360000000D+02 Coefficients= 1.1673800000D-02
Exponent= 1.4570000000D+02 Coefficients= 3.0962200000D-02
Exponent= 5.6810000000D+01 Coefficients= 6.2953300000D-02
Exponent= 2.3230000000D+01 Coefficients= 4.6025700000D-02
Exponent= 6.6440000000D+00 Coefficients= -2.1931200000D-01
Exponent= 2.5750000000D+00 Coefficients= -4.0877300000D-01
Exponent= 5.3710000000D-01 Coefficients= 6.3846500000D-01
S 1 1.00
Exponent= 1.9380000000D-01 Coefficients= 1.0000000000D+00
P 7 1.00
Exponent= 4.1760000000D+02 Coefficients= 5.2598200000D-03
Exponent= 9.8330000000D+01 Coefficients= 3.9833200000D-02
Exponent= 3.1040000000D+01 Coefficients= 1.6465500000D-01
Exponent= 1.1190000000D+01 Coefficients= 3.8732200000D-01
Exponent= 4.2490000000D+00 Coefficients= 4.5707200000D-01
Exponent= 1.6240000000D+00 Coefficients= 1.5163600000D-01
Exponent= 5.3220000000D-01 Coefficients= 1.8161500000D-03
P 7 1.00
Exponent= 4.1760000000D+02 Coefficients= -1.4357000000D-03
Exponent= 9.8330000000D+01 Coefficients= -1.0779600000D-02
Exponent= 3.1040000000D+01 Coefficients= -4.7007500000D-02
Exponent= 1.1190000000D+01 Coefficients= -1.1103000000D-01
Exponent= 4.2490000000D+00 Coefficients= -1.5327500000D-01
Exponent= 1.6240000000D+00 Coefficients= 8.9460900000D-02
Exponent= 5.3220000000D-01 Coefficients= 5.7944400000D-01
P 1 1.00
Exponent= 1.6200000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 6.0000000000D-01 Coefficients= 1.0000000000D+00
****
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 20 primitive shells out of 103 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981
0.3170000000D+05 0.4576968739D-03
0.4755000000D+04 0.3541553722D-02
0.1082000000D+04 0.1821428338D-01
0.3064000000D+03 0.7147404359D-01
0.9953000000D+02 0.2117356273D+00
0.3542000000D+02 0.4147602122D+00
0.1330000000D+02 0.3709987233D+00
0.4392000000D+01 0.6338688302D-01
0.5889000000D+00 0.6939680803D-02
Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981
0.1082000000D+04 -0.4526150790D-04
0.3064000000D+03 -0.5966383369D-03
0.9953000000D+02 -0.5970014817D-02
0.3542000000D+02 -0.3483655995D-01
0.1330000000D+02 -0.9981709905D-01
0.4392000000D+01 0.9835167592D-01
0.1676000000D+01 0.5860734427D+00
0.5889000000D+00 0.4323455809D+00
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981
0.1082000000D+04 0.1131296858D-04
0.3064000000D+03 -0.4558907345D-04
0.3542000000D+02 -0.1922093388D-02
0.1330000000D+02 -0.1365091354D-02
0.4392000000D+01 -0.4329042791D-02
0.1676000000D+01 0.1538630902D-01
0.5889000000D+00 -0.1890802127D+00
0.5640000000D-01 0.1064412228D+01
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981
0.2307000000D-01 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981
0.7040000000D+00 0.1000000000D+01
Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981
0.1381000000D+03 0.5803313987D-02
0.3224000000D+02 0.4162329754D-01
0.9985000000D+01 0.1630754189D+00
0.3484000000D+01 0.3598154996D+00
0.1231000000D+01 0.4506550210D+00
0.4177000000D+00 0.2276666773D+00
Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981
0.3224000000D+02 0.2244409400D-03
0.9985000000D+01 -0.1037541740D-02
0.3484000000D+01 0.1672012306D-02
0.1231000000D+01 -0.1614034108D-01
0.4177000000D+00 0.1370817258D-01
0.6513000000D-01 0.9966411495D+00
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981
0.2053000000D-01 0.1000000000D+01
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981
0.7610000000D+00 0.1000000000D+01
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981
0.9730000000D-01 0.1000000000D+01
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981
0.2949000000D+01 0.1000000000D+01
Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 1.752613422340
0.1279000000D+06 0.2408061488D-03
0.1917000000D+05 0.1868281420D-02
0.4363000000D+04 0.9694154041D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351997D+00
0.5681000000D+02 0.4208754486D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229035D-01
Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 1.752613422340
0.4363000000D+04 -0.5511680261D-04
0.1236000000D+04 -0.1827876140D-03
0.4036000000D+03 -0.3350229196D-02
0.1457000000D+03 -0.1551176201D-01
0.5681000000D+02 -0.8105573371D-01
0.2323000000D+02 -0.6243040026D-01
0.6644000000D+01 0.5017505117D+00
0.2575000000D+01 0.6035928271D+00
Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 1.752613422340
0.4363000000D+04 -0.8771032265D-05
0.1236000000D+04 0.3258105210D-04
0.1457000000D+03 0.1779428095D-02
0.5681000000D+02 0.5053712654D-02
0.2323000000D+02 0.1351155237D-01
0.6644000000D+01 -0.1324778325D+00
0.2575000000D+01 -0.4360364068D+00
0.5371000000D+00 0.1237594973D+01
Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 1.752613422340
0.1938000000D+00 0.1000000000D+01
Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.752613422340
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl2 Shell 17 P 6 bf 35 - 37 0.000000000000 0.000000000000 1.752613422340
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.752613422340
0.1620000000D+00 0.1000000000D+01
Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.752613422340
0.6000000000D+00 0.1000000000D+01
There are 25 symmetry adapted cartesian basis functions of A1 symmetry.
There are 3 symmetry adapted cartesian basis functions of A2 symmetry.
There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 3 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
45 basis functions, 152 primitive gaussians, 48 cartesian basis functions
14 alpha electrons 14 beta electrons
nuclear repulsion energy 41.9169936609 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 45 RedAO= T EigKep= 5.34D-02 NBF= 22 3 10 10
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 10 10
Leave Link 302 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -620.795842922574
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1433769.
IVT= 26175 IEndB= 26175 NGot= 33554432 MDV= 33234861
LenX= 33234861 LenY= 33232116
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -621.393370868785
DIIS: error= 8.42D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -621.393370868785 IErMin= 1 ErrMin= 8.42D-02
ErrMax= 8.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-02 BMatP= 9.29D-02
IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.288 Goal= None Shift= 0.000
GapD= 0.288 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.56D-03 MaxDP=1.27D-01 OVMax= 7.04D-02
Cycle 2 Pass 1 IDiag 1:
E= -621.414642302061 Delta-E= -0.021271433277 Rises=F Damp=T
DIIS: error= 4.09D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -621.414642302061 IErMin= 2 ErrMin= 4.09D-02
ErrMax= 4.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 9.29D-02
IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01
Coeff-Com: -0.823D+00 0.182D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.486D+00 0.149D+01
Gap= 0.329 Goal= None Shift= 0.000
RMSDP=2.36D-03 MaxDP=5.56D-02 DE=-2.13D-02 OVMax= 1.73D-02
Cycle 3 Pass 1 IDiag 1:
E= -621.434002921673 Delta-E= -0.019360619612 Rises=F Damp=F
DIIS: error= 1.48D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -621.434002921673 IErMin= 3 ErrMin= 1.48D-03
ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 2.18D-02
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02
Coeff-Com: 0.392D-02-0.343D-01 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.386D-02-0.338D-01 0.103D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=1.95D-04 MaxDP=4.95D-03 DE=-1.94D-02 OVMax= 2.12D-03
Cycle 4 Pass 1 IDiag 1:
E= -621.434033865101 Delta-E= -0.000030943428 Rises=F Damp=F
DIIS: error= 1.23D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -621.434033865101 IErMin= 4 ErrMin= 1.23D-04
ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 3.69D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
Coeff-Com: 0.260D-02-0.263D-02-0.170D+00 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.260D-02-0.263D-02-0.170D+00 0.117D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=4.54D-05 MaxDP=6.63D-04 DE=-3.09D-05 OVMax= 9.34D-04
Cycle 5 Pass 1 IDiag 1:
E= -621.434035618834 Delta-E= -0.000001753733 Rises=F Damp=F
DIIS: error= 2.55D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -621.434035618834 IErMin= 5 ErrMin= 2.55D-05
ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 8.51D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.467D-03 0.814D-03 0.204D-01-0.231D+00 0.121D+01
Coeff: -0.467D-03 0.814D-03 0.204D-01-0.231D+00 0.121D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=1.12D-05 MaxDP=1.55D-04 DE=-1.75D-06 OVMax= 3.08D-04
Cycle 6 Pass 1 IDiag 1:
E= -621.434035735537 Delta-E= -0.000000116704 Rises=F Damp=F
DIIS: error= 6.25D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -621.434035735537 IErMin= 6 ErrMin= 6.25D-06
ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.85D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.507D-04-0.638D-04 0.103D-01-0.679D-01-0.426D-01 0.110D+01
Coeff: -0.507D-04-0.638D-04 0.103D-01-0.679D-01-0.426D-01 0.110D+01
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=3.23D-06 MaxDP=4.78D-05 DE=-1.17D-07 OVMax= 9.06D-05
Cycle 7 Pass 1 IDiag 1:
E= -621.434035743329 Delta-E= -0.000000007792 Rises=F Damp=F
DIIS: error= 1.04D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -621.434035743329 IErMin= 7 ErrMin= 1.04D-06
ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 1.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.323D-04-0.471D-04-0.100D-02 0.951D-02-0.473D-01-0.410D-02
Coeff-Com: 0.104D+01
Coeff: 0.323D-04-0.471D-04-0.100D-02 0.951D-02-0.473D-01-0.410D-02
Coeff: 0.104D+01
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=5.17D-07 MaxDP=6.89D-06 DE=-7.79D-09 OVMax= 1.76D-05
Cycle 8 Pass 1 IDiag 1:
E= -621.434035743632 Delta-E= -0.000000000303 Rises=F Damp=F
DIIS: error= 3.52D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -621.434035743632 IErMin= 8 ErrMin= 3.52D-07
ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 6.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.635D-05-0.587D-05-0.515D-03 0.324D-02 0.761D-02-0.665D-01
Coeff-Com: -0.155D+00 0.121D+01
Coeff: 0.635D-05-0.587D-05-0.515D-03 0.324D-02 0.761D-02-0.665D-01
Coeff: -0.155D+00 0.121D+01
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=1.80D-07 MaxDP=2.39D-06 DE=-3.03D-10 OVMax= 5.88D-06
Cycle 9 Pass 1 IDiag 1:
E= -621.434035743668 Delta-E= -0.000000000036 Rises=F Damp=F
DIIS: error= 1.06D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -621.434035743668 IErMin= 9 ErrMin= 1.06D-07
ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 6.54D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.342D-05 0.526D-05 0.130D-03-0.120D-02 0.406D-02 0.598D-02
Coeff-Com: -0.846D-01-0.663D-01 0.114D+01
Coeff: -0.342D-05 0.526D-05 0.130D-03-0.120D-02 0.406D-02 0.598D-02
Coeff: -0.846D-01-0.663D-01 0.114D+01
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=5.81D-08 MaxDP=9.39D-07 DE=-3.57D-11 OVMax= 1.60D-06
Cycle 10 Pass 1 IDiag 1:
E= -621.434035743669 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.82D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -621.434035743669 IErMin=10 ErrMin= 1.82D-08
ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 4.91D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.572D-07-0.214D-06 0.162D-04-0.374D-04-0.120D-02 0.367D-02
Coeff-Com: 0.257D-01-0.740D-01-0.185D+00 0.123D+01
Coeff: -0.572D-07-0.214D-06 0.162D-04-0.374D-04-0.120D-02 0.367D-02
Coeff: 0.257D-01-0.740D-01-0.185D+00 0.123D+01
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=1.57D-08 MaxDP=2.44D-07 DE=-1.59D-12 OVMax= 2.99D-07
Cycle 11 Pass 1 IDiag 1:
E= -621.434035743670 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.78D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -621.434035743670 IErMin=11 ErrMin= 2.78D-09
ErrMax= 2.78D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-16 BMatP= 2.35D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.220D-07-0.310D-08-0.319D-05 0.240D-04-0.223D-05-0.315D-03
Coeff-Com: 0.285D-03 0.706D-02-0.210D-01-0.480D-01 0.106D+01
Coeff: 0.220D-07-0.310D-08-0.319D-05 0.240D-04-0.223D-05-0.315D-03
Coeff: 0.285D-03 0.706D-02-0.210D-01-0.480D-01 0.106D+01
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=1.36D-09 MaxDP=1.96D-08 DE=-4.55D-13 OVMax= 2.05D-08
SCF Done: E(ROHF) = -621.434035744 A.U. after 11 cycles
NFock= 11 Conv=0.14D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 6.214157881881D+02 PE=-1.570560005748D+03 EE= 2.857931881549D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Apr 9 11:33:25 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 7 45
NBasis= 45 NAE= 14 NBE= 14 NFC= 6 NFV= 0
NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31
Singles contribution to E2= -0.1276927099D-16
Leave Link 801 at Tue Apr 9 11:33:25 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 8 LenV= 33325608
LASXX= 51462 LTotXX= 51462 LenRXX= 51462
LTotAB= 59100 MaxLAS= 366912 LenRXY= 366912
NonZer= 385632 LenScr= 1048576 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1466950
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 8 LenV= 33325608
LASXX= 51462 LTotXX= 51462 LenRXX= 366912
LTotAB= 37364 MaxLAS= 366912 LenRXY= 37364
NonZer= 385632 LenScr= 1048576 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1452852
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.9758939965D-02 E2= -0.4455822720D-01
alpha-beta T2 = 0.5158748929D-01 E2= -0.2370790483D+00
beta-beta T2 = 0.9758939965D-02 E2= -0.4455822720D-01
ANorm= 0.1034942206D+01
E2 = -0.3261955027D+00 EUMP2 = -0.62176023124637D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.62143403574D+03 E(PMP2)= -0.62176023125D+03
Leave Link 804 at Tue Apr 9 11:33:26 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1361119.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
MP4(R+Q)= 0.17988270D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.7960870D-02 conv= 1.00D-05.
RLE energy= -0.3234512756
E3= -0.15220760D-01 EROMP3= -0.62177545201D+03
E4(SDQ)= -0.70410449D-03 ROMP4(SDQ)= -0.62177615611D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32342799 E(Corr)= -621.75746374
NORM(A)= 0.10339523D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.8317982D-01 conv= 1.00D-05.
RLE energy= -0.3265910544
DE(Corr)= -0.33848709 E(CORR)= -621.77252283 Delta=-1.51D-02
NORM(A)= 0.10348361D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.5248065D-01 conv= 1.00D-05.
RLE energy= -0.3362440607
DE(Corr)= -0.33907776 E(CORR)= -621.77311350 Delta=-5.91D-04
NORM(A)= 0.10381618D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 6.3481682D-02 conv= 1.00D-05.
RLE energy= -0.3465189782
DE(Corr)= -0.34091747 E(CORR)= -621.77495321 Delta=-1.84D-03
NORM(A)= 0.10428151D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.5837285D-02 conv= 1.00D-05.
RLE energy= -0.3406841328
DE(Corr)= -0.34306782 E(CORR)= -621.77710356 Delta=-2.15D-03
NORM(A)= 0.10402662D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.5620779D-02 conv= 1.00D-05.
RLE energy= -0.3422302566
DE(Corr)= -0.34191314 E(CORR)= -621.77594889 Delta= 1.15D-03
NORM(A)= 0.10410312D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.2462310D-03 conv= 1.00D-05.
RLE energy= -0.3422280325
DE(Corr)= -0.34222782 E(CORR)= -621.77626356 Delta=-3.15D-04
NORM(A)= 0.10410462D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 5.6089169D-04 conv= 1.00D-05.
RLE energy= -0.3422274690
DE(Corr)= -0.34222930 E(CORR)= -621.77626504 Delta=-1.48D-06
NORM(A)= 0.10410474D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.8144320D-04 conv= 1.00D-05.
RLE energy= -0.3422279098
DE(Corr)= -0.34222766 E(CORR)= -621.77626340 Delta= 1.64D-06
NORM(A)= 0.10410481D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 7.4092656D-05 conv= 1.00D-05.
RLE energy= -0.3422278270
DE(Corr)= -0.34222786 E(CORR)= -621.77626361 Delta=-2.07D-07
NORM(A)= 0.10410483D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.0676797D-05 conv= 1.00D-05.
RLE energy= -0.3422279251
DE(Corr)= -0.34222788 E(CORR)= -621.77626363 Delta=-2.04D-08
NORM(A)= 0.10410481D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 6.7530603D-06 conv= 1.00D-05.
RLE energy= -0.3422279440
DE(Corr)= -0.34222793 E(CORR)= -621.77626368 Delta=-5.10D-08
NORM(A)= 0.10410481D+01
CI/CC converged in 12 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 6.75D-06 Conv= 1.00D-05
Largest amplitude= 3.95D-02
Time for triples= 18.31 seconds.
T4(CCSD)= -0.28108907D-02
T5(CCSD)= 0.99609932D-04
CCSD(T)= -0.62177897496D+03
Discarding MO integrals.
Leave Link 913 at Tue Apr 9 11:35:01 2019, MaxMem= 33554432 cpu: 23.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.69890 -40.50926 -10.42353 -7.88996 -7.88915
Alpha occ. eigenvalues -- -7.88915 -2.82790 -1.55071 -1.55014 -1.55014
Alpha occ. eigenvalues -- -0.93778 -0.36510 -0.34859 -0.34859
Alpha virt. eigenvalues -- -0.01709 0.03598 0.03598 0.06730 0.10479
Alpha virt. eigenvalues -- 0.14674 0.14674 0.20528 0.25512 0.25512
Alpha virt. eigenvalues -- 0.30056 0.30056 0.38592 0.92233 0.92233
Alpha virt. eigenvalues -- 0.93283 1.08922 1.11106 1.11106 1.15495
Alpha virt. eigenvalues -- 1.15495 1.36769 2.80547 2.80547 2.84158
Alpha virt. eigenvalues -- 3.13527 6.29824 6.29824 6.30088 6.30088
Alpha virt. eigenvalues -- 6.30463
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.69890 -40.50926 -10.42353 -7.88996 -7.88915
1 1 Na 1S 0.00000 1.00258 0.00002 -0.00001 0.00000
2 2S 0.00001 -0.01091 0.00005 -0.00009 0.00000
3 3S 0.00019 -0.00052 0.00380 0.00058 0.00000
4 4S -0.00002 0.00026 -0.00024 -0.00029 0.00000
5 5S 0.00000 0.00028 0.00016 0.00023 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.00019 -0.00009 -0.00003 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00017
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00023 -0.00011 0.00470 0.00046 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00005
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00003 0.00002 -0.00057 -0.00025 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00001 0.00014 0.00030 0.00013 0.00000
18 10D 0 0.00014 -0.00008 0.00274 0.00008 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00002 0.00001 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 1.00143 0.00000 -0.27914 -0.00047 0.00000
29 2S -0.00495 -0.00002 1.03726 0.00180 0.00000
30 3S 0.00091 -0.00005 0.03752 -0.00010 0.00000
31 4S -0.00079 0.00019 -0.01692 -0.00046 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 0.99958
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ -0.00001 0.00000 -0.00142 0.99951 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00087
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ -0.00003 -0.00002 -0.00099 0.00106 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00141
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00016 -0.00004 0.00330 0.00155 0.00000
41 8D 0 -0.00001 -0.00001 -0.00015 -0.00018 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -7.88915 -2.82790 -1.55071 -1.55014 -1.55014
1 1 Na 1S 0.00000 -0.24519 -0.00320 0.00000 0.00000
2 2S 0.00000 1.02914 0.02393 0.00000 0.00000
3 3S 0.00000 0.01221 -0.00809 0.00000 0.00000
4 4S 0.00000 -0.00575 0.00351 0.00000 0.00000
5 5S 0.00000 0.00176 -0.01166 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99781
7 6PY 0.00000 0.00000 0.00000 0.99781 0.00000
8 6PZ 0.00000 -0.00901 0.99803 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00646
10 7PY -0.00017 0.00000 0.00000 0.00646 0.00000
11 7PZ 0.00000 -0.00050 0.00420 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00175
13 8PY -0.00005 0.00000 0.00000 -0.00175 0.00000
14 8PZ 0.00000 0.00036 -0.00122 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00143
16 9PY 0.00000 0.00000 0.00000 0.00143 0.00000
17 9PZ 0.00000 -0.00418 -0.00044 0.00000 0.00000
18 10D 0 0.00000 0.00012 -0.00394 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00241
20 10D-1 -0.00022 0.00000 0.00000 -0.00241 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00019 -0.00218 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00186
25 11D-1 0.00000 0.00000 0.00000 -0.00186 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00015 0.00187 0.00000 0.00000
29 2S 0.00000 -0.00061 -0.00702 0.00000 0.00000
30 3S 0.00000 0.00064 0.01034 0.00000 0.00000
31 4S 0.00000 0.00029 0.01363 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 -0.00069
33 5PY 0.99958 0.00000 0.00000 -0.00069 0.00000
34 5PZ 0.00000 0.00062 0.00452 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00154
36 6PY 0.00087 0.00000 0.00000 0.00154 0.00000
37 6PZ 0.00000 -0.00123 -0.01054 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00127
39 7PY 0.00141 0.00000 0.00000 0.00127 0.00000
40 7PZ 0.00000 -0.00040 -0.00387 0.00000 0.00000
41 8D 0 0.00000 0.00098 0.00222 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00109
43 8D-1 -0.00014 0.00000 0.00000 -0.00109 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O O O O V
Eigenvalues -- -0.93778 -0.36510 -0.34859 -0.34859 -0.01709
1 1 Na 1S 0.00555 -0.01603 0.00000 0.00000 0.01815
2 2S -0.02930 0.08755 0.00000 0.00000 -0.08426
3 3S 0.03057 -0.16842 0.00000 0.00000 -0.03979
4 4S 0.00459 0.05025 0.00000 0.00000 0.90044
5 5S -0.00001 0.00036 0.00000 0.00000 -0.06215
6 6PX 0.00000 0.00000 0.00000 -0.02955 0.00000
7 6PY 0.00000 0.00000 -0.02955 0.00000 0.00000
8 6PZ -0.05586 0.08383 0.00000 0.00000 0.06156
9 7PX 0.00000 0.00000 0.00000 0.06880 0.00000
10 7PY 0.00000 0.00000 0.06880 0.00000 0.00000
11 7PZ 0.02586 -0.06389 0.00000 0.00000 -0.19372
12 8PX 0.00000 0.00000 0.00000 0.01970 0.00000
13 8PY 0.00000 0.00000 0.01970 0.00000 0.00000
14 8PZ 0.00459 0.03507 0.00000 0.00000 -0.37903
15 9PX 0.00000 0.00000 0.00000 -0.00016 0.00000
16 9PY 0.00000 0.00000 -0.00016 0.00000 0.00000
17 9PZ 0.00063 -0.00109 0.00000 0.00000 0.00212
18 10D 0 0.01259 -0.00789 0.00000 0.00000 0.02163
19 10D+1 0.00000 0.00000 0.00000 0.05099 0.00000
20 10D-1 0.00000 0.00000 0.05099 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00094 -0.00206 0.00000 0.00000 -0.00027
24 11D+1 0.00000 0.00000 0.00000 0.00117 0.00000
25 11D-1 0.00000 0.00000 0.00117 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.08160 0.00620 0.00000 0.00000 -0.00322
29 2S -0.30569 -0.01742 0.00000 0.00000 0.01039
30 3S 0.47470 0.04772 0.00000 0.00000 -0.02269
31 4S 0.57280 0.05530 0.00000 0.00000 -0.02320
32 5PX 0.00000 0.00000 0.00000 -0.25243 0.00000
33 5PY 0.00000 0.00000 -0.25243 0.00000 0.00000
34 5PZ 0.00832 -0.24988 0.00000 0.00000 -0.02876
35 6PX 0.00000 0.00000 0.00000 0.59932 0.00000
36 6PY 0.00000 0.00000 0.59932 0.00000 0.00000
37 6PZ -0.01691 0.58993 0.00000 0.00000 0.06801
38 7PX 0.00000 0.00000 0.00000 0.50154 0.00000
39 7PY 0.00000 0.00000 0.50154 0.00000 0.00000
40 7PZ -0.01454 0.49923 0.00000 0.00000 0.07501
41 8D 0 0.00750 -0.02047 0.00000 0.00000 -0.00002
42 8D+1 0.00000 0.00000 0.00000 -0.01585 0.00000
43 8D-1 0.00000 0.00000 -0.01585 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.03598 0.03598 0.06730 0.10479 0.14674
1 1 Na 1S 0.00000 0.00000 0.01770 0.03326 0.00000
2 2S 0.00000 0.00000 -0.09347 -0.18081 0.00000
3 3S 0.00000 0.00000 0.25766 1.81910 0.00000
4 4S 0.00000 0.00000 0.16950 -1.78853 0.00000
5 5S 0.00000 0.00000 -0.00280 0.19177 0.00000
6 6PX -0.04316 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.04316 0.00000 0.00000 -0.15892
8 6PZ 0.00000 0.00000 0.02140 0.09157 0.00000
9 7PX -0.01379 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.01379 0.00000 0.00000 1.33339
11 7PZ 0.00000 0.00000 -0.59319 -0.50883 0.00000
12 8PX 1.01334 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 1.01334 0.00000 0.00000 -0.89490
14 8PZ 0.00000 0.00000 1.18438 0.07952 0.00000
15 9PX 0.00080 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00080 0.00000 0.00000 -0.01249
17 9PZ 0.00000 0.00000 0.00581 0.00498 0.00000
18 10D 0 0.00000 0.00000 -0.22619 0.16191 0.00000
19 10D+1 -0.10140 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.10140 0.00000 0.00000 -0.24116
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00125 0.00069 0.00000
24 11D+1 -0.00088 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.00088 0.00000 0.00000 -0.00177
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 -0.01117 0.00350 0.00000
29 2S 0.00000 0.00000 0.03350 -0.01853 0.00000
30 3S 0.00000 0.00000 -0.08279 0.01393 0.00000
31 4S 0.00000 0.00000 -0.04636 0.09453 0.00000
32 5PX 0.03188 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.03188 0.00000 0.00000 0.01967
34 5PZ 0.00000 0.00000 -0.01689 -0.01980 0.00000
35 6PX -0.07100 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 -0.07100 0.00000 0.00000 -0.04666
37 6PZ 0.00000 0.00000 0.06073 0.03755 0.00000
38 7PX -0.11752 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 -0.11752 0.00000 0.00000 -0.06507
40 7PZ 0.00000 0.00000 -0.16223 0.16244 0.00000
41 8D 0 0.00000 0.00000 0.00280 0.00820 0.00000
42 8D+1 -0.00302 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 -0.00302 0.00000 0.00000 -0.02019
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.14674 0.20528 0.25512 0.25512 0.30056
1 1 Na 1S 0.00000 0.02122 0.00000 0.00000 0.00000
2 2S 0.00000 -0.12073 0.00000 0.00000 0.00000
3 3S 0.00000 1.02644 0.00000 0.00000 0.00000
4 4S 0.00000 -0.74672 0.00000 0.00000 0.00000
5 5S 0.00000 0.10523 0.00000 0.00000 0.00000
6 6PX -0.15892 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.04642
8 6PZ 0.00000 -0.07943 0.00000 0.00000 0.00000
9 7PX 1.33339 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.42520
11 7PZ 0.00000 0.96756 0.00000 0.00000 0.00000
12 8PX -0.89490 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.08962
14 8PZ 0.00000 -0.67595 0.00000 0.00000 0.00000
15 9PX -0.01249 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00189
17 9PZ 0.00000 -0.00840 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.59412 0.00000 0.00000 0.00000
19 10D+1 -0.24116 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.08802
21 10D+2 0.00000 0.00000 0.99788 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.99788 0.00000
23 11D 0 0.00000 -0.00567 0.00000 0.00000 0.00000
24 11D+1 -0.00177 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00818
26 11D+2 0.00000 0.00000 0.00810 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00810 0.00000
28 2 Cl 1S 0.00000 -0.00639 0.00000 0.00000 0.00000
29 2S 0.00000 0.01948 0.00000 0.00000 0.00000
30 3S 0.00000 -0.04731 0.00000 0.00000 0.00000
31 4S 0.00000 -0.00685 0.00000 0.00000 0.00000
32 5PX 0.01967 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.06488
34 5PZ 0.00000 -0.06205 0.00000 0.00000 0.00000
35 6PX -0.04666 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.14347
37 6PZ 0.00000 0.13596 0.00000 0.00000 0.00000
38 7PX -0.06507 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.46615
40 7PZ 0.00000 0.26871 0.00000 0.00000 0.00000
41 8D 0 0.00000 0.01098 0.00000 0.00000 0.00000
42 8D+1 -0.02019 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05832
44 8D+2 0.00000 0.00000 0.02823 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.02823 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.30056 0.38592 0.92233 0.92233 0.93283
1 1 Na 1S 0.00000 0.02184 0.00000 0.00000 -0.00713
2 2S 0.00000 -0.10476 0.00000 0.00000 0.06925
3 3S 0.00000 1.33688 0.00000 0.00000 0.45331
4 4S 0.00000 -0.34050 0.00000 0.00000 -0.33750
5 5S 0.00000 0.10271 0.00000 0.00000 0.04468
6 6PX -0.04642 0.00000 -0.00509 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.00509 0.00000
8 6PZ 0.00000 -0.04533 0.00000 0.00000 0.08291
9 7PX 0.42520 0.00000 -0.19363 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.19363 0.00000
11 7PZ 0.00000 1.78429 0.00000 0.00000 0.21242
12 8PX -0.08962 0.00000 -0.06050 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.06050 0.00000
14 8PZ 0.00000 -0.47394 0.00000 0.00000 -0.24917
15 9PX -0.00189 0.00000 0.00580 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00580 0.00000
17 9PZ 0.00000 -0.02499 0.00000 0.00000 -0.00710
18 10D 0 0.00000 1.39924 0.00000 0.00000 -0.14418
19 10D+1 1.08802 0.00000 -0.26344 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.26344 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00462 0.00000 0.00000 -0.00588
24 11D+1 0.00818 0.00000 0.00017 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00017 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 -0.02137 0.00000 0.00000 -0.03336
29 2S 0.00000 0.19070 0.00000 0.00000 -0.05905
30 3S 0.00000 0.02134 0.00000 0.00000 -0.50382
31 4S 0.00000 -1.74848 0.00000 0.00000 0.52101
32 5PX 0.06488 0.00000 0.30097 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.30097 0.00000
34 5PZ 0.00000 -0.03029 0.00000 0.00000 0.29760
35 6PX -0.14347 0.00000 -1.21486 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 -1.21486 0.00000
37 6PZ 0.00000 0.02067 0.00000 0.00000 -1.20284
38 7PX -0.46615 0.00000 1.33576 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 1.33576 0.00000
40 7PZ 0.00000 0.98944 0.00000 0.00000 1.28219
41 8D 0 0.00000 -0.01129 0.00000 0.00000 0.13178
42 8D+1 -0.05832 0.00000 0.23489 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.23489 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.08922 1.11106 1.11106 1.15495 1.15495
1 1 Na 1S 0.00105 0.00000 0.00000 0.00000 0.00000
2 2S -0.07011 0.00000 0.00000 0.00000 0.00000
3 3S -0.11186 0.00000 0.00000 0.00000 0.00000
4 4S 0.16789 0.00000 0.00000 0.00000 0.00000
5 5S 0.05925 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.01827 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.01827
8 6PZ -0.08914 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.23598 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.23598
11 7PZ 0.04227 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.05324 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.05324
14 8PZ 0.07069 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00384 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00384
17 9PZ 0.07740 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.06697 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.31497 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.31497
21 10D+2 0.00000 -0.08055 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.08055 0.00000 0.00000
23 11D 0 0.00257 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00231 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00231
26 11D+2 0.00000 -0.00108 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.00108 0.00000 0.00000
28 2 Cl 1S 0.02646 0.00000 0.00000 0.00000 0.00000
29 2S 0.06616 0.00000 0.00000 0.00000 0.00000
30 3S 0.42959 0.00000 0.00000 0.00000 0.00000
31 4S -0.53547 0.00000 0.00000 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.08070 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.08070
34 5PZ -0.02803 0.00000 0.00000 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.34365 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.34365
37 6PZ 0.10554 0.00000 0.00000 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.49565 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.49565
40 7PZ -0.07071 0.00000 0.00000 0.00000 0.00000
41 8D 0 0.97226 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.98535 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.98535
44 8D+2 0.00000 1.00097 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 1.00097 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 1.36769 2.80547 2.80547 2.84158 3.13527
1 1 Na 1S -0.00935 0.00000 0.00000 -0.00390 0.02903
2 2S 0.02232 0.00000 0.00000 0.42675 -3.65634
3 3S -1.31443 0.00000 0.00000 0.24462 -0.66537
4 4S 0.22547 0.00000 0.00000 -0.11643 0.32868
5 5S -0.09475 0.00000 0.00000 -0.42535 3.83171
6 6PX 0.00000 -1.55317 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -1.55317 0.00000 0.00000
8 6PZ -0.16547 0.00000 0.00000 -1.53047 -0.17730
9 7PX 0.00000 -0.23952 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.23952 0.00000 0.00000
11 7PZ -1.54697 0.00000 0.00000 -0.06679 -0.20135
12 8PX 0.00000 0.11332 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.11332 0.00000 0.00000
14 8PZ 0.29531 0.00000 0.00000 0.04720 0.03854
15 9PX 0.00000 1.88119 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 1.88119 0.00000 0.00000
17 9PZ 0.13464 0.00000 0.00000 1.87057 0.22670
18 10D 0 -0.85182 0.00000 0.00000 0.05631 -0.13407
19 10D+1 0.00000 -0.01975 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.01975 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00769 0.00000 0.00000 -0.00401 -0.00204
24 11D+1 0.00000 -0.00089 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.00089 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S -0.13131 0.00000 0.00000 0.01150 -0.00302
29 2S -0.44574 0.00000 0.00000 0.03883 -0.03320
30 3S -2.30574 0.00000 0.00000 0.20383 -0.08601
31 4S 3.74899 0.00000 0.00000 -0.27808 0.31693
32 5PX 0.00000 -0.00043 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 -0.00043 0.00000 0.00000
34 5PZ -0.10598 0.00000 0.00000 0.02725 0.01519
35 6PX 0.00000 -0.00206 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 -0.00206 0.00000 0.00000
37 6PZ 0.50328 0.00000 0.00000 -0.13825 -0.06403
38 7PX 0.00000 0.03500 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.03500 0.00000 0.00000
40 7PZ -1.29890 0.00000 0.00000 0.23701 -0.04948
41 8D 0 0.21758 0.00000 0.00000 -0.06976 -0.01964
42 8D+1 0.00000 -0.01728 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 -0.01728 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.29824 6.29824 6.30088 6.30088 6.30463
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00007
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00804
3 3S 0.00000 0.00000 0.00000 0.00000 0.02280
4 4S 0.00000 0.00000 0.00000 0.00000 -0.01432
5 5S 0.00000 0.00000 0.00000 0.00000 0.01243
6 6PX 0.00000 0.00000 0.00039 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00039 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00363
9 7PX 0.00000 0.00000 -0.00590 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.00590 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01386
12 8PX 0.00000 0.00000 0.00017 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00017 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01053
15 9PX 0.00000 0.00000 0.00224 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00224 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.01051
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.03430
19 10D+1 0.00000 0.00000 -0.04216 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.04216 0.00000
21 10D+2 0.00000 -0.03404 0.00000 0.00000 0.00000
22 10D-2 -0.03404 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.00042
24 11D+1 0.00000 0.00000 1.00034 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 1.00034 0.00000
26 11D+2 0.00000 1.00030 0.00000 0.00000 0.00000
27 11D-2 1.00030 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00147
29 2S 0.00000 0.00000 0.00000 0.00000 0.00427
30 3S 0.00000 0.00000 0.00000 0.00000 0.02516
31 4S 0.00000 0.00000 0.00000 0.00000 -0.01888
32 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00005 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00537
35 6PX 0.00000 0.00000 -0.00176 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 -0.00176 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02734
38 7PX 0.00000 0.00000 0.01647 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.01647 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.00000 0.03987
41 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00567
42 8D+1 0.00000 0.00000 -0.00567 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 -0.00567 0.00000
44 8D+2 0.00000 0.00219 0.00000 0.00000 0.00000
45 8D-2 0.00219 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06559
2 2S -0.26491 1.06834
3 3S -0.00062 -0.00327 0.02953
4 4S 0.00088 -0.00157 -0.00842 0.00259
5 5S -0.00012 0.00156 0.00005 -0.00003 0.00014
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00283 0.02359 -0.02401 0.00751 -0.01162
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00116 -0.00676 0.01153 -0.00308 -0.00007
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00060 0.00327 -0.00575 0.00178 0.00003
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00119 -0.00443 0.00016 -0.00003 0.00000
18 10D 0 0.00010 -0.00103 0.00176 -0.00035 0.00004
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00010 -0.00046 0.00039 -0.00011 0.00002
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00030 -0.00166 0.00057 0.00074 -0.00006
29 2S -0.00123 0.00668 -0.00243 -0.00255 0.00024
30 3S 0.00163 -0.00882 0.00654 0.00460 -0.00010
31 4S 0.00236 -0.01132 0.00803 0.00546 -0.00015
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00388 -0.02147 0.04288 -0.01279 0.00009
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ -0.00924 0.05063 -0.09980 0.02954 0.00034
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00802 0.04363 -0.08448 0.02501 0.00023
41 8D 0 0.00011 -0.00095 0.00367 -0.00099 -0.00003
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99649
7 6PY 0.00000 0.99649
8 6PZ 0.00000 0.00000 1.00630
9 7PX 0.00442 0.00000 0.00000 0.00478
10 7PY 0.00000 0.00442 0.00000 0.00000 0.00478
11 7PZ 0.00000 0.00000 -0.00261 0.00000 0.00000
12 8PX -0.00233 0.00000 0.00000 0.00134 0.00000
13 8PY 0.00000 -0.00233 0.00000 0.00000 0.00134
14 8PZ 0.00000 0.00000 0.00147 0.00000 0.00000
15 9PX 0.00143 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00143 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.00053 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00530 0.00000 0.00000
19 10D+1 -0.00392 0.00000 0.00000 0.00349 0.00000
20 10D-1 0.00000 -0.00392 0.00000 0.00000 0.00349
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00240 0.00000 0.00000
24 11D+1 -0.00190 0.00000 0.00000 0.00007 0.00000
25 11D-1 0.00000 -0.00190 0.00000 0.00000 0.00007
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 -0.00215 0.00000 0.00000
29 2S 0.00000 0.00000 0.00852 0.00000 0.00000
30 3S 0.00000 0.00000 -0.01221 0.00000 0.00000
31 4S 0.00000 0.00000 -0.01376 0.00000 0.00000
32 5PX 0.00677 0.00000 0.00000 -0.01754 0.00000
33 5PY 0.00000 0.00677 0.00000 0.00000 -0.01754
34 5PZ 0.00000 0.00000 -0.01695 0.00000 0.00000
35 6PX -0.01618 0.00000 0.00000 0.04125 0.00000
36 6PY 0.00000 -0.01618 0.00000 0.00000 0.04125
37 6PZ 0.00000 0.00000 0.03989 0.00000 0.00000
38 7PX -0.01355 0.00000 0.00000 0.03452 0.00000
39 7PY 0.00000 -0.01355 0.00000 0.00000 0.03452
40 7PZ 0.00000 0.00000 0.03880 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00007 0.00000 0.00000
42 8D+1 -0.00062 0.00000 0.00000 -0.00110 0.00000
43 8D-1 0.00000 -0.00062 0.00000 0.00000 -0.00110
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00479
12 8PX 0.00000 0.00039
13 8PY 0.00000 0.00000 0.00039
14 8PZ -0.00213 0.00000 0.00000 0.00125
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
17 9PZ 0.00009 0.00000 0.00000 -0.00004 0.00000
18 10D 0 0.00083 0.00000 0.00000 -0.00022 0.00000
19 10D+1 0.00000 0.00101 0.00000 0.00000 -0.00001
20 10D-1 0.00000 0.00000 0.00101 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00015 0.00000 0.00000 -0.00007 0.00000
24 11D+1 0.00000 0.00003 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00003 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00064 0.00000 0.00000 0.00072 0.00000
29 2S -0.00195 0.00000 0.00000 -0.00260 0.00000
30 3S 0.00945 0.00000 0.00000 0.00382 0.00000
31 4S 0.01126 0.00000 0.00000 0.00456 0.00000
32 5PX 0.00000 -0.00502 0.00000 0.00000 0.00003
33 5PY 0.00000 0.00000 -0.00502 0.00000 0.00000
34 5PZ 0.01665 0.00000 0.00000 -0.00898 0.00000
35 6PX 0.00000 0.01180 0.00000 0.00000 -0.00009
36 6PY 0.00000 0.00000 0.01180 0.00000 0.00000
37 6PZ -0.03817 0.00000 0.00000 0.02062 0.00000
38 7PX 0.00000 0.00988 0.00000 0.00000 -0.00008
39 7PY 0.00000 0.00000 0.00988 0.00000 0.00000
40 7PZ -0.03227 0.00000 0.00000 0.01744 0.00000
41 8D 0 0.00151 0.00000 0.00000 -0.00069 0.00000
42 8D+1 0.00000 -0.00031 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 -0.00031 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00002
18 10D 0 0.00000 0.00002 0.00024
19 10D+1 0.00000 0.00000 0.00000 0.00261
20 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00261
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00004 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00006 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00006
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 -0.00003 0.00035 0.00000 0.00000
29 2S 0.00000 0.00014 -0.00085 0.00000 0.00000
30 3S 0.00000 0.00025 0.00566 0.00000 0.00000
31 4S 0.00000 0.00029 0.00668 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.01309 0.00000
33 5PY 0.00003 0.00000 0.00000 0.00000 -0.01309
34 5PZ 0.00000 0.00040 0.00214 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.03055 0.00000
36 6PY -0.00009 0.00000 0.00000 0.00000 0.03055
37 6PZ 0.00000 -0.00064 -0.00483 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.02557 0.00000
39 7PY -0.00008 0.00000 0.00000 0.00000 0.02557
40 7PZ 0.00000 -0.00055 -0.00410 0.00000 0.00000
41 8D 0 0.00000 0.00002 0.00025 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00081 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00081
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00001
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 0.00006 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00022 0.00000 0.00000
30 3S 0.00000 0.00000 0.00033 0.00000 0.00000
31 4S 0.00000 0.00000 0.00039 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.00029 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00029
34 5PZ 0.00000 0.00000 0.00052 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00070 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00070
37 6PZ 0.00000 0.00000 -0.00121 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00058 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00058
40 7PZ 0.00000 0.00000 -0.00103 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00004 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 1.08749
29 2S 0.00000 0.00000 -0.31956 1.16973
30 3S 0.00000 0.00000 0.02949 -0.10710 0.22913
31 4S 0.00000 0.00000 0.05104 -0.19371 0.27405
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 -0.00094 0.00211 -0.00808
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00250 -0.00605 0.01998
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00114 -0.00079 0.01700
41 8D 0 0.00000 0.00000 0.00052 -0.00211 0.00260
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.33163
32 5PX 0.00000 1.06288
33 5PY 0.00000 0.00000 1.06288
34 5PZ -0.00943 0.00000 0.00000 1.06155
35 6PX 0.00000 -0.15041 0.00000 0.00000 0.35919
36 6PY 0.00000 0.00000 -0.15041 0.00000 0.00000
37 6PZ 0.02281 0.00000 0.00000 -0.14654 0.00000
38 7PX 0.00000 -0.12519 0.00000 0.00000 0.30059
39 7PY 0.00000 0.00000 -0.12519 0.00000 0.00000
40 7PZ 0.01917 0.00000 0.00000 -0.12334 0.00000
41 8D 0 0.00320 0.00000 0.00000 0.00501 0.00000
42 8D+1 0.00000 0.00387 0.00000 0.00000 -0.00950
43 8D-1 0.00000 0.00000 0.00387 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.35919
37 6PZ 0.00000 0.34842
38 7PX 0.00000 0.00000 0.25155
39 7PY 0.30059 0.00000 0.00000 0.25155
40 7PZ 0.00000 0.29480 0.00000 0.00000 0.24947
41 8D 0 0.00000 -0.01223 0.00000 0.00000 -0.01034
42 8D+1 0.00000 0.00000 -0.00795 0.00000 0.00000
43 8D-1 -0.00950 0.00000 0.00000 -0.00795 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00048
42 8D+1 0.00000 0.00025
43 8D-1 0.00000 0.00000 0.00025
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06559
2 2S -0.26491 1.06834
3 3S -0.00062 -0.00327 0.02953
4 4S 0.00088 -0.00157 -0.00842 0.00259
5 5S -0.00012 0.00156 0.00005 -0.00003 0.00014
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00283 0.02359 -0.02401 0.00751 -0.01162
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00116 -0.00676 0.01153 -0.00308 -0.00007
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00060 0.00327 -0.00575 0.00178 0.00003
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00119 -0.00443 0.00016 -0.00003 0.00000
18 10D 0 0.00010 -0.00103 0.00176 -0.00035 0.00004
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00010 -0.00046 0.00039 -0.00011 0.00002
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00030 -0.00166 0.00057 0.00074 -0.00006
29 2S -0.00123 0.00668 -0.00243 -0.00255 0.00024
30 3S 0.00163 -0.00882 0.00654 0.00460 -0.00010
31 4S 0.00236 -0.01132 0.00803 0.00546 -0.00015
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00388 -0.02147 0.04288 -0.01279 0.00009
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ -0.00924 0.05063 -0.09980 0.02954 0.00034
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00802 0.04363 -0.08448 0.02501 0.00023
41 8D 0 0.00011 -0.00095 0.00367 -0.00099 -0.00003
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99649
7 6PY 0.00000 0.99649
8 6PZ 0.00000 0.00000 1.00630
9 7PX 0.00442 0.00000 0.00000 0.00478
10 7PY 0.00000 0.00442 0.00000 0.00000 0.00478
11 7PZ 0.00000 0.00000 -0.00261 0.00000 0.00000
12 8PX -0.00233 0.00000 0.00000 0.00134 0.00000
13 8PY 0.00000 -0.00233 0.00000 0.00000 0.00134
14 8PZ 0.00000 0.00000 0.00147 0.00000 0.00000
15 9PX 0.00143 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00143 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.00053 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00530 0.00000 0.00000
19 10D+1 -0.00392 0.00000 0.00000 0.00349 0.00000
20 10D-1 0.00000 -0.00392 0.00000 0.00000 0.00349
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00240 0.00000 0.00000
24 11D+1 -0.00190 0.00000 0.00000 0.00007 0.00000
25 11D-1 0.00000 -0.00190 0.00000 0.00000 0.00007
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 -0.00215 0.00000 0.00000
29 2S 0.00000 0.00000 0.00852 0.00000 0.00000
30 3S 0.00000 0.00000 -0.01221 0.00000 0.00000
31 4S 0.00000 0.00000 -0.01376 0.00000 0.00000
32 5PX 0.00677 0.00000 0.00000 -0.01754 0.00000
33 5PY 0.00000 0.00677 0.00000 0.00000 -0.01754
34 5PZ 0.00000 0.00000 -0.01695 0.00000 0.00000
35 6PX -0.01618 0.00000 0.00000 0.04125 0.00000
36 6PY 0.00000 -0.01618 0.00000 0.00000 0.04125
37 6PZ 0.00000 0.00000 0.03989 0.00000 0.00000
38 7PX -0.01355 0.00000 0.00000 0.03452 0.00000
39 7PY 0.00000 -0.01355 0.00000 0.00000 0.03452
40 7PZ 0.00000 0.00000 0.03880 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00007 0.00000 0.00000
42 8D+1 -0.00062 0.00000 0.00000 -0.00110 0.00000
43 8D-1 0.00000 -0.00062 0.00000 0.00000 -0.00110
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00479
12 8PX 0.00000 0.00039
13 8PY 0.00000 0.00000 0.00039
14 8PZ -0.00213 0.00000 0.00000 0.00125
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
17 9PZ 0.00009 0.00000 0.00000 -0.00004 0.00000
18 10D 0 0.00083 0.00000 0.00000 -0.00022 0.00000
19 10D+1 0.00000 0.00101 0.00000 0.00000 -0.00001
20 10D-1 0.00000 0.00000 0.00101 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00015 0.00000 0.00000 -0.00007 0.00000
24 11D+1 0.00000 0.00003 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00003 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00064 0.00000 0.00000 0.00072 0.00000
29 2S -0.00195 0.00000 0.00000 -0.00260 0.00000
30 3S 0.00945 0.00000 0.00000 0.00382 0.00000
31 4S 0.01126 0.00000 0.00000 0.00456 0.00000
32 5PX 0.00000 -0.00502 0.00000 0.00000 0.00003
33 5PY 0.00000 0.00000 -0.00502 0.00000 0.00000
34 5PZ 0.01665 0.00000 0.00000 -0.00898 0.00000
35 6PX 0.00000 0.01180 0.00000 0.00000 -0.00009
36 6PY 0.00000 0.00000 0.01180 0.00000 0.00000
37 6PZ -0.03817 0.00000 0.00000 0.02062 0.00000
38 7PX 0.00000 0.00988 0.00000 0.00000 -0.00008
39 7PY 0.00000 0.00000 0.00988 0.00000 0.00000
40 7PZ -0.03227 0.00000 0.00000 0.01744 0.00000
41 8D 0 0.00151 0.00000 0.00000 -0.00069 0.00000
42 8D+1 0.00000 -0.00031 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 -0.00031 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00002
18 10D 0 0.00000 0.00002 0.00024
19 10D+1 0.00000 0.00000 0.00000 0.00261
20 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00261
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00004 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00006 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00006
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 -0.00003 0.00035 0.00000 0.00000
29 2S 0.00000 0.00014 -0.00085 0.00000 0.00000
30 3S 0.00000 0.00025 0.00566 0.00000 0.00000
31 4S 0.00000 0.00029 0.00668 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.01309 0.00000
33 5PY 0.00003 0.00000 0.00000 0.00000 -0.01309
34 5PZ 0.00000 0.00040 0.00214 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.03055 0.00000
36 6PY -0.00009 0.00000 0.00000 0.00000 0.03055
37 6PZ 0.00000 -0.00064 -0.00483 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.02557 0.00000
39 7PY -0.00008 0.00000 0.00000 0.00000 0.02557
40 7PZ 0.00000 -0.00055 -0.00410 0.00000 0.00000
41 8D 0 0.00000 0.00002 0.00025 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00081 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00081
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00001
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 0.00006 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00022 0.00000 0.00000
30 3S 0.00000 0.00000 0.00033 0.00000 0.00000
31 4S 0.00000 0.00000 0.00039 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.00029 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00029
34 5PZ 0.00000 0.00000 0.00052 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00070 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00070
37 6PZ 0.00000 0.00000 -0.00121 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00058 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00058
40 7PZ 0.00000 0.00000 -0.00103 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00004 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 1.08749
29 2S 0.00000 0.00000 -0.31956 1.16973
30 3S 0.00000 0.00000 0.02949 -0.10710 0.22913
31 4S 0.00000 0.00000 0.05104 -0.19371 0.27405
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 -0.00094 0.00211 -0.00808
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00250 -0.00605 0.01998
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00114 -0.00079 0.01700
41 8D 0 0.00000 0.00000 0.00052 -0.00211 0.00260
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.33163
32 5PX 0.00000 1.06288
33 5PY 0.00000 0.00000 1.06288
34 5PZ -0.00943 0.00000 0.00000 1.06155
35 6PX 0.00000 -0.15041 0.00000 0.00000 0.35919
36 6PY 0.00000 0.00000 -0.15041 0.00000 0.00000
37 6PZ 0.02281 0.00000 0.00000 -0.14654 0.00000
38 7PX 0.00000 -0.12519 0.00000 0.00000 0.30059
39 7PY 0.00000 0.00000 -0.12519 0.00000 0.00000
40 7PZ 0.01917 0.00000 0.00000 -0.12334 0.00000
41 8D 0 0.00320 0.00000 0.00000 0.00501 0.00000
42 8D+1 0.00000 0.00387 0.00000 0.00000 -0.00950
43 8D-1 0.00000 0.00000 0.00387 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.35919
37 6PZ 0.00000 0.34842
38 7PX 0.00000 0.00000 0.25155
39 7PY 0.30059 0.00000 0.00000 0.25155
40 7PZ 0.00000 0.29480 0.00000 0.00000 0.24947
41 8D 0 0.00000 -0.01223 0.00000 0.00000 -0.01034
42 8D+1 0.00000 0.00000 -0.00795 0.00000 0.00000
43 8D-1 -0.00950 0.00000 0.00000 -0.00795 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00048
42 8D+1 0.00000 0.00025
43 8D-1 0.00000 0.00000 0.00025
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Na 1S 2.13117
2 2S -0.13138 2.13667
3 3S 0.00000 -0.00109 0.05906
4 4S 0.00004 -0.00053 -0.01478 0.00518
5 5S -0.00005 0.00301 0.00002 -0.00001 0.00028
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000
29 2S 0.00000 0.00000 -0.00022 -0.00022 0.00000
30 3S 0.00000 -0.00004 0.00243 0.00160 0.00000
31 4S 0.00001 -0.00064 0.00534 0.00351 -0.00001
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 -0.00085 0.00010 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 -0.00057 0.01957 -0.00239 -0.00001
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00020 -0.01025 0.05421 -0.00804 -0.00007
41 8D 0 0.00000 -0.00002 0.00021 -0.00001 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.99299
7 6PY 0.00000 1.99299
8 6PZ 0.00000 0.00000 2.01260
9 7PX 0.00137 0.00000 0.00000 0.00955
10 7PY 0.00000 0.00137 0.00000 0.00000 0.00955
11 7PZ 0.00000 0.00000 -0.00081 0.00000 0.00000
12 8PX -0.00021 0.00000 0.00000 0.00181 0.00000
13 8PY 0.00000 -0.00021 0.00000 0.00000 0.00181
14 8PZ 0.00000 0.00000 0.00013 0.00000 0.00000
15 9PX 0.00241 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00241 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.00089 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 0.00001 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00022 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00115 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031
34 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
35 6PX -0.00007 0.00000 0.00000 0.00734 0.00000
36 6PY 0.00000 -0.00007 0.00000 0.00000 0.00734
37 6PZ 0.00000 0.00000 -0.00149 0.00000 0.00000
38 7PX -0.00075 0.00000 0.00000 0.02129 0.00000
39 7PY 0.00000 -0.00075 0.00000 0.00000 0.02129
40 7PZ 0.00000 0.00000 -0.00876 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00001 0.00000 0.00000 0.00013 0.00000
43 8D-1 0.00000 0.00001 0.00000 0.00000 0.00013
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00958
12 8PX 0.00000 0.00078
13 8PY 0.00000 0.00000 0.00078
14 8PZ -0.00286 0.00000 0.00000 0.00251
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00004 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00002 0.00000 0.00000 0.00001 0.00000
29 2S -0.00035 0.00000 0.00000 -0.00027 0.00000
30 3S 0.00628 0.00000 0.00000 0.00158 0.00000
31 4S 0.01174 0.00000 0.00000 0.00329 0.00000
32 5PX 0.00000 -0.00005 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 -0.00005 0.00000 0.00000
34 5PZ -0.00045 0.00000 0.00000 -0.00002 0.00000
35 6PX 0.00000 0.00129 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00129 0.00000 0.00000
37 6PZ 0.00902 0.00000 0.00000 0.00048 0.00000
38 7PX 0.00000 0.00436 0.00000 0.00000 -0.00001
39 7PY 0.00000 0.00000 0.00436 0.00000 0.00000
40 7PZ 0.01701 0.00000 0.00000 0.00212 0.00000
41 8D 0 0.00004 0.00000 0.00000 0.00001 0.00000
42 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00004
18 10D 0 0.00000 0.00000 0.00049
19 10D+1 0.00000 0.00000 0.00000 0.00521
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00521
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00021 0.00000 0.00000
30 3S 0.00000 0.00000 0.00450 0.00000 0.00000
31 4S 0.00000 0.00003 0.00668 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.00054 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00054
34 5PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.01153 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.01153
37 6PZ 0.00000 0.00002 0.00136 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.02447 0.00000
39 7PY -0.00001 0.00000 0.00000 0.00000 0.02447
40 7PZ 0.00000 0.00017 0.00095 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00020 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00020
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00002
24 11D+1 0.00000 0.00000 0.00000 0.00001
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
40 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 Cl 1S 0.00000 0.00000 2.17498
29 2S 0.00000 0.00000 -0.17656 2.33947
30 3S 0.00000 0.00000 -0.00310 -0.03546 0.45826
31 4S 0.00000 0.00000 0.00473 -0.11916 0.46237
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.66326
32 5PX 0.00000 2.12576
33 5PY 0.00000 0.00000 2.12576
34 5PZ 0.00000 0.00000 0.00000 2.12311
35 6PX 0.00000 -0.10234 0.00000 0.00000 0.71838
36 6PY 0.00000 0.00000 -0.10234 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 -0.09970 0.00000
38 7PX 0.00000 -0.02242 0.00000 0.00000 0.37235
39 7PY 0.00000 0.00000 -0.02242 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00000 -0.02209 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.71838
37 6PZ 0.00000 0.69684
38 7PX 0.00000 0.00000 0.50309
39 7PY 0.37235 0.00000 0.00000 0.50309
40 7PZ 0.00000 0.36518 0.00000 0.00000 0.49894
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00096
42 8D+1 0.00000 0.00050
43 8D-1 0.00000 0.00000 0.00050
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Na 1S 1.99999 0.99999 0.99999 0.00000
2 2S 1.99517 0.99759 0.99759 0.00000
3 3S 0.12392 0.06196 0.06196 0.00000
4 4S -0.01555 -0.00778 -0.00778 0.00000
5 5S 0.00316 0.00158 0.00158 0.00000
6 6PX 1.99574 0.99787 0.99787 0.00000
7 6PY 1.99574 0.99787 0.99787 0.00000
8 6PZ 1.99943 0.99972 0.99972 0.00000
9 7PX 0.04117 0.02058 0.02058 0.00000
10 7PY 0.04117 0.02058 0.02058 0.00000
11 7PZ 0.04925 0.02462 0.02462 0.00000
12 8PX 0.00799 0.00399 0.00399 0.00000
13 8PY 0.00799 0.00399 0.00399 0.00000
14 8PZ 0.00697 0.00348 0.00348 0.00000
15 9PX 0.00241 0.00120 0.00120 0.00000
16 9PY 0.00241 0.00120 0.00120 0.00000
17 9PZ -0.00059 -0.00030 -0.00030 0.00000
18 10D 0 0.01371 0.00685 0.00685 0.00000
19 10D+1 0.04086 0.02043 0.02043 0.00000
20 10D-1 0.04086 0.02043 0.02043 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00005 0.00003 0.00003 0.00000
24 11D+1 0.00002 0.00001 0.00001 0.00000
25 11D-1 0.00002 0.00001 0.00001 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 Cl 1S 2.00011 1.00005 1.00005 0.00000
29 2S 2.00703 1.00351 1.00351 0.00000
30 3S 0.89821 0.44910 0.44910 0.00000
31 4S 1.04001 0.52001 0.52001 0.00000
32 5PX 2.00010 1.00005 1.00005 0.00000
33 5PY 2.00010 1.00005 1.00005 0.00000
34 5PZ 2.00003 1.00001 1.00001 0.00000
35 6PX 1.00848 0.50424 0.50424 0.00000
36 6PY 1.00848 0.50424 0.50424 0.00000
37 6PZ 0.98832 0.49416 0.49416 0.00000
38 7PX 0.90240 0.45120 0.45120 0.00000
39 7PY 0.90240 0.45120 0.45120 0.00000
40 7PZ 0.88959 0.44480 0.44480 0.00000
41 8D 0 0.00121 0.00060 0.00060 0.00000
42 8D+1 0.00084 0.00042 0.00042 0.00000
43 8D-1 0.00084 0.00042 0.00042 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Na 10.097830 0.254039
2 Cl 0.254039 17.394092
Atomic-Atomic Spin Densities.
1 2
1 Na 0.000000 0.000000
2 Cl 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Na 0.648131 0.000000
2 Cl -0.648131 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Na 0.648131 0.000000
2 Cl -0.648131 0.000000
Electronic spatial extent (au): <R**2>= 169.3810
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -9.2924 Tot= 9.2924
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.1352 YY= -19.1352 ZZ= -10.7724
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.7876 YY= -2.7876 ZZ= 5.5752
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -41.7820 XYY= 0.0000
XXY= 0.0000 XXZ= -8.6885 XZZ= 0.0000 YZZ= 0.0000
YYZ= -8.6885 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -24.3850 YYYY= -24.3850 ZZZZ= -112.8629 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.1283 XXZZ= -25.8331 YYZZ= -25.8331
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.191699366092D+01 E-N=-1.570560005690D+03 KE= 6.214157881881D+02
Symmetry A1 KE= 5.071826173663D+02
Symmetry A2 KE= 1.039772238554D-51
Symmetry B1 KE= 5.711658541092D+01
Symmetry B2 KE= 5.711658541092D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.698899 137.133829
2 O -40.509260 56.273564
3 O -10.423530 21.783173
4 O -7.889960 20.641683
5 O -7.889154 20.644313
6 O -7.889154 20.644313
7 O -2.827901 6.837101
8 O -1.550714 5.882681
9 O -1.550143 5.884211
10 O -1.550143 5.884211
11 O -0.937780 2.954040
12 O -0.365101 2.085237
13 O -0.348591 2.029769
14 O -0.348591 2.029769
15 V -0.017088 0.154991
16 V 0.035975 0.102297
17 V 0.035975 0.102297
18 V 0.067303 0.193502
19 V 0.104785 0.374401
20 V 0.146737 0.391928
21 V 0.146737 0.391928
22 V 0.205278 0.514757
23 V 0.255124 0.342641
24 V 0.255124 0.342641
25 V 0.300564 0.532274
26 V 0.300564 0.532274
27 V 0.385920 0.880143
28 V 0.922328 3.295448
29 V 0.922328 3.295448
30 V 0.932835 3.481611
31 V 1.089218 2.214260
32 V 1.111065 2.103724
33 V 1.111065 2.103724
34 V 1.154948 2.251961
35 V 1.154948 2.251961
36 V 1.367688 4.304943
37 V 2.805468 9.515483
38 V 2.805468 9.515483
39 V 2.841583 9.460911
40 V 3.135266 9.129397
41 V 6.298239 10.326945
42 V 6.298239 10.326945
43 V 6.300876 10.327654
44 V 6.300876 10.327654
45 V 6.304629 10.330868
Total kinetic energy from orbitals= 6.214157881881D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Na(23) 0.00000 0.00000 0.00000 0.00000
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Apr 9 11:35:01 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-RW\Gen\Cl1Na1\LOOS\09-Apr-2019\0\\#p
ROCCSD(T,Window=(7,0)) GEN pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360764
2\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4340357\MP2=-621.760231
2\MP3=-621.775452\PUHF=-621.4340357\PMP2-0=-621.7602312\MP4SDQ=-621.77
61561\CCSD=-621.7762637\CCSD(T)=-621.778975\RMSD=1.363e-09\PG=C*V [C*(
Na1Cl1)]\\@
CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY
COMPREHEND THE SITUATION.
Job cpu time: 0 days 0 hours 0 minutes 25.9 seconds.
File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 9 11:35:01 2019.
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