2811 lines
178 KiB
Plaintext
2811 lines
178 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=N2_vtz.inp
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Output=N2_vtz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42185/Gau-46284.inp" -scrdir="/mnt/beegfs/tmpdir/42185/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 46285.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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29-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Mar 29 19:59:28 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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N
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N 1 NN
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Variables:
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NN 1.09879
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 14 14
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AtmWgt= 14.0030740 14.0030740
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NucSpn= 2 2
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 2.0440000
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NMagM= 0.4037610 0.4037610
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AtZNuc= 7.0000000 7.0000000
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Leave Link 101 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.000000
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2 7 0 0.000000 0.000000 1.098792
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---------------------------------------------------------------------
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Stoichiometry N2
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Framework group D*H[C*(N.N)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.549396
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2 7 0 0.000000 0.000000 -0.549396
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039
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Leave Link 202 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 52 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.038207789530
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.038207789530
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0.1093000000D+01 0.1000000000D+01
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Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.038207789530
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.038207789530
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.038207789530
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0.1293000000D+01 0.1000000000D+01
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Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.038207789530
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0.1787000000D+00 0.1000000000D+01
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Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.038207789530
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.038207789530
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0.5550000000D+00 0.1000000000D+01
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Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.038207789530
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0.1725000000D+00 0.1000000000D+01
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Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.038207789530
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0.1654000000D+01 0.1000000000D+01
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Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.038207789530
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0.4690000000D+00 0.1000000000D+01
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Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.038207789530
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0.1093000000D+01 0.1000000000D+01
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There are 16 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 13 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 7 symmetry adapted basis functions of B2G symmetry.
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There are 7 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 13 symmetry adapted basis functions of B1U symmetry.
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There are 7 symmetry adapted basis functions of B2U symmetry.
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There are 7 symmetry adapted basis functions of B3U symmetry.
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60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 23.5983588710 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 60 RedAO= T EigKep= 1.67D-03 NBF= 13 3 7 7 3 13 7 7
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NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
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Leave Link 302 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -108.960721134762
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
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Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG)
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(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
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(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
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(PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU)
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(PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG)
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(PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU)
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(PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3680155.
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IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773
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LenX= 33078773 LenY= 33073432
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -108.946881208649
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DIIS: error= 4.66D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -108.946881208649 IErMin= 1 ErrMin= 4.66D-02
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ErrMax= 4.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 1.47D-01
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IDIUse=3 WtCom= 5.34D-01 WtEn= 4.66D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.787 Goal= None Shift= 0.000
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GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.15D-03 MaxDP=2.65D-02 OVMax= 4.47D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -108.982001436456 Delta-E= -0.035120227807 Rises=F Damp=F
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DIIS: error= 6.55D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -108.982001436456 IErMin= 2 ErrMin= 6.55D-03
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ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.47D-01
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IDIUse=3 WtCom= 9.35D-01 WtEn= 6.55D-02
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Coeff-Com: -0.426D-01 0.104D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.398D-01 0.104D+01
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Gap= 0.776 Goal= None Shift= 0.000
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RMSDP=5.62D-04 MaxDP=1.22D-02 DE=-3.51D-02 OVMax= 1.24D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -108.983156735459 Delta-E= -0.001155299003 Rises=F Damp=F
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DIIS: error= 1.94D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -108.983156735459 IErMin= 3 ErrMin= 1.94D-03
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ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.93D-03
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IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02
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Coeff-Com: -0.155D-01 0.164D+00 0.852D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.152D-01 0.161D+00 0.855D+00
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Gap= 0.773 Goal= None Shift= 0.000
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RMSDP=8.10D-05 MaxDP=6.77D-04 DE=-1.16D-03 OVMax= 2.94D-03
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|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -108.983247718568 Delta-E= -0.000090983109 Rises=F Damp=F
|
|
DIIS: error= 4.54D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -108.983247718568 IErMin= 4 ErrMin= 4.54D-04
|
|
ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 1.10D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03
|
|
Coeff-Com: 0.453D-02-0.683D-01-0.206D+00 0.127D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.451D-02-0.679D-01-0.205D+00 0.127D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=4.22D-05 MaxDP=5.27D-04 DE=-9.10D-05 OVMax= 9.96D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -108.983253653995 Delta-E= -0.000005935427 Rises=F Damp=F
|
|
DIIS: error= 6.02D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -108.983253653995 IErMin= 5 ErrMin= 6.02D-05
|
|
ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 4.10D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.853D-04-0.444D-03 0.152D-02-0.656D-01 0.106D+01
|
|
Coeff: 0.853D-04-0.444D-03 0.152D-02-0.656D-01 0.106D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=4.30D-06 MaxDP=6.91D-05 DE=-5.94D-06 OVMax= 9.99D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -108.983253706782 Delta-E= -0.000000052788 Rises=F Damp=F
|
|
DIIS: error= 8.91D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -108.983253706782 IErMin= 6 ErrMin= 8.91D-06
|
|
ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 3.37D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.572D-04 0.964D-03 0.319D-02-0.135D-01-0.151D+00 0.116D+01
|
|
Coeff: -0.572D-04 0.964D-03 0.319D-02-0.135D-01-0.151D+00 0.116D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=8.74D-07 MaxDP=1.61D-05 DE=-5.28D-08 OVMax= 1.83D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -108.983253708174 Delta-E= -0.000000001392 Rises=F Damp=F
|
|
DIIS: error= 8.58D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -108.983253708174 IErMin= 7 ErrMin= 8.58D-07
|
|
ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.00D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.974D-05-0.192D-03-0.811D-03 0.447D-02 0.136D-01-0.234D+00
|
|
Coeff-Com: 0.122D+01
|
|
Coeff: 0.974D-05-0.192D-03-0.811D-03 0.447D-02 0.136D-01-0.234D+00
|
|
Coeff: 0.122D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=1.25D-07 MaxDP=2.12D-06 DE=-1.39D-09 OVMax= 2.38D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -108.983253708196 Delta-E= -0.000000000022 Rises=F Damp=F
|
|
DIIS: error= 1.20D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -108.983253708196 IErMin= 8 ErrMin= 1.20D-07
|
|
ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 1.49D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.126D-05 0.280D-04 0.138D-03-0.809D-03-0.947D-03 0.364D-01
|
|
Coeff-Com: -0.276D+00 0.124D+01
|
|
Coeff: -0.126D-05 0.280D-04 0.138D-03-0.809D-03-0.947D-03 0.364D-01
|
|
Coeff: -0.276D+00 0.124D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=2.31D-08 MaxDP=4.31D-07 DE=-2.20D-11 OVMax= 3.09D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -108.983253708196 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 6.57D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -108.983253708196 IErMin= 9 ErrMin= 6.57D-09
|
|
ErrMax= 6.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-15 BMatP= 1.76D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.174D-06-0.372D-05-0.165D-04 0.106D-03-0.976D-05-0.400D-02
|
|
Coeff-Com: 0.361D-01-0.222D+00 0.119D+01
|
|
Coeff: 0.174D-06-0.372D-05-0.165D-04 0.106D-03-0.976D-05-0.400D-02
|
|
Coeff: 0.361D-01-0.222D+00 0.119D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-09 MaxDP=2.92D-08 DE=-2.27D-13 OVMax= 1.66D-08
|
|
|
|
SCF Done: E(ROHF) = -108.983253708 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.16D-08 -V/T= 2.0020
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.087615885296D+02 PE=-3.029998244106D+02 EE= 6.165662330188D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Mar 29 19:59:29 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= 8 NOp2=8 NOpUse= 8 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
|
|
ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.04D-04
|
|
Largest core mixing into a valence orbital is 4.68D-05
|
|
Largest valence mixing into a core orbital is 2.04D-04
|
|
Largest core mixing into a valence orbital is 4.68D-05
|
|
Range of M.O.s used for correlation: 3 60
|
|
NBasis= 60 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53
|
|
Singles contribution to E2= -0.6257944275D-17
|
|
Leave Link 801 at Fri Mar 29 19:59:29 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= 4 MOrb= 5 LenV= 33264902
|
|
LASXX= 58091 LTotXX= 58091 LenRXX= 120489
|
|
LTotAB= 62398 MaxLAS= 414120 LenRXY= 0
|
|
NonZer= 178580 LenScr= 720896 LnRSAI= 414120
|
|
LnScr1= 1179648 LExtra= 0 Total= 2435153
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(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= 4 MOrb= 5 LenV= 33264902
|
|
LASXX= 58091 LTotXX= 58091 LenRXX= 110009
|
|
LTotAB= 51918 MaxLAS= 414120 LenRXY= 0
|
|
NonZer= 168100 LenScr= 720896 LnRSAI= 414120
|
|
LnScr1= 1179648 LExtra= 0 Total= 2424673
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.1564072617D-01 E2= -0.4793714908D-01
|
|
alpha-beta T2 = 0.8702686777D-01 E2= -0.2781060562D+00
|
|
beta-beta T2 = 0.1564072617D-01 E2= -0.4793714908D-01
|
|
ANorm= 0.1057500979D+01
|
|
E2 = -0.3739803543D+00 EUMP2 = -0.10935723406254D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10898325371D+03 E(PMP2)= -0.10935723406D+03
|
|
Leave Link 804 at Fri Mar 29 19:59:30 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 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=3623783.
|
|
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= 1830 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.17432103D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.9109002D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3646240967
|
|
E3= 0.78531289D-02 EROMP3= -0.10934938093D+03
|
|
E4(SDQ)= -0.82770599D-02 ROMP4(SDQ)= -0.10935765799D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.36438402 E(Corr)= -109.34763772
|
|
NORM(A)= 0.10539480D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.8878002D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3628745071
|
|
DE(Corr)= -0.35654424 E(CORR)= -109.33979795 Delta= 7.84D-03
|
|
NORM(A)= 0.10531658D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.0472027D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3685431333
|
|
DE(Corr)= -0.35980765 E(CORR)= -109.34306136 Delta=-3.26D-03
|
|
NORM(A)= 0.10559779D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4719985D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3718623398
|
|
DE(Corr)= -0.36596640 E(CORR)= -109.34922011 Delta=-6.16D-03
|
|
NORM(A)= 0.10599583D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.1815284D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3721508577
|
|
DE(Corr)= -0.37224204 E(CORR)= -109.35549575 Delta=-6.28D-03
|
|
NORM(A)= 0.10601880D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.8932666D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3720781067
|
|
DE(Corr)= -0.37202697 E(CORR)= -109.35528068 Delta= 2.15D-04
|
|
NORM(A)= 0.10602096D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.3268657D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3720938621
|
|
DE(Corr)= -0.37209693 E(CORR)= -109.35535064 Delta=-7.00D-05
|
|
NORM(A)= 0.10602165D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4083404D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3720953426
|
|
DE(Corr)= -0.37209506 E(CORR)= -109.35534877 Delta= 1.87D-06
|
|
NORM(A)= 0.10602169D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.0244607D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3720948675
|
|
DE(Corr)= -0.37209505 E(CORR)= -109.35534875 Delta= 1.31D-08
|
|
NORM(A)= 0.10602168D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.4842958D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3720952801
|
|
DE(Corr)= -0.37209518 E(CORR)= -109.35534889 Delta=-1.38D-07
|
|
NORM(A)= 0.10602171D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.8025495D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3720951777
|
|
DE(Corr)= -0.37209518 E(CORR)= -109.35534889 Delta= 3.71D-09
|
|
NORM(A)= 0.10602171D+01
|
|
CI/CC converged in 11 iterations to DelEn= 3.71D-09 Conv= 1.00D-07 ErrA1= 1.80D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.46D-02
|
|
Time for triples= 271.18 seconds.
|
|
T4(CCSD)= -0.19370062D-01
|
|
T5(CCSD)= 0.84730977D-03
|
|
CCSD(T)= -0.10937387164D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Mar 29 20:08:34 2019, MaxMem= 33554432 cpu: 278.8
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
|
|
(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
|
(PIG) (PIG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU)
|
|
(PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG)
|
|
(PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU)
|
|
(PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -15.68203 -15.67852 -1.46882 -0.77779 -0.63224
|
|
Alpha occ. eigenvalues -- -0.61155 -0.61155
|
|
Alpha virt. eigenvalues -- 0.16139 0.16139 0.42537 0.56199 0.56268
|
|
Alpha virt. eigenvalues -- 0.56268 0.67239 0.73178 0.73178 0.92481
|
|
Alpha virt. eigenvalues -- 1.04836 1.04836 1.08883 1.34225 1.34225
|
|
Alpha virt. eigenvalues -- 1.51249 1.51249 1.93241 1.94112 1.94112
|
|
Alpha virt. eigenvalues -- 2.24693 3.16589 3.16589 3.30301 3.50851
|
|
Alpha virt. eigenvalues -- 3.50851 3.75734 3.82836 3.82836 3.95874
|
|
Alpha virt. eigenvalues -- 3.95874 3.98666 3.98666 4.39126 4.44672
|
|
Alpha virt. eigenvalues -- 4.44672 4.77199 4.77199 4.88488 4.88488
|
|
Alpha virt. eigenvalues -- 4.90738 4.90738 5.02328 5.30732 5.30732
|
|
Alpha virt. eigenvalues -- 5.41875 5.41875 5.56140 6.17912 6.85576
|
|
Alpha virt. eigenvalues -- 6.85576 7.01132 16.68180
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -15.68203 -15.67852 -1.46882 -0.77779 -0.63224
|
|
1 1 N 1S 0.69144 0.69168 -0.15584 -0.13802 -0.04861
|
|
2 2S -0.00486 -0.00618 0.34238 0.36768 0.13124
|
|
3 3S 0.02993 0.02950 0.08931 0.10060 0.03741
|
|
4 4S 0.00125 0.00521 0.09797 0.30706 0.26917
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00184 -0.00127 -0.12592 0.11802 0.25755
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00029 0.00055 -0.12917 0.14894 0.30065
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00005 -0.00158 -0.01672 0.07577 0.14970
|
|
14 8D 0 0.00048 0.00061 0.01999 -0.00342 -0.01814
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00041 0.00018 0.01882 -0.00793 -0.01608
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00023 -0.00038 -0.00751 -0.00023 0.00512
|
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.69144 -0.69168 -0.15584 0.13802 -0.04861
|
|
32 2S -0.00486 0.00618 0.34238 -0.36768 0.13124
|
|
33 3S 0.02993 -0.02950 0.08931 -0.10060 0.03741
|
|
34 4S 0.00125 -0.00521 0.09797 -0.30706 0.26917
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00184 -0.00127 0.12592 0.11802 -0.25755
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00029 0.00055 0.12917 0.14894 -0.30065
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00005 -0.00158 0.01672 0.07577 -0.14970
|
|
44 8D 0 0.00048 -0.00061 0.01999 0.00342 -0.01814
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00041 -0.00018 0.01882 0.00793 -0.01608
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00023 -0.00038 0.00751 -0.00023 -0.00512
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- -0.61155 -0.61155 0.16139 0.16139 0.42537
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05349
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.28430
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.05068
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 6.62647
|
|
5 5PX 0.00000 0.23121 0.23191 0.00000 0.00000
|
|
6 5PY 0.23121 0.00000 0.00000 0.23191 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.01765
|
|
8 6PX 0.00000 0.30523 0.29983 0.00000 0.00000
|
|
9 6PY 0.30523 0.00000 0.00000 0.29983 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29987
|
|
11 7PX 0.00000 0.17870 0.71445 0.00000 0.00000
|
|
12 7PY 0.17870 0.00000 0.00000 0.71445 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -3.63834
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01871
|
|
15 8D+1 0.00000 -0.01971 0.01346 0.00000 0.00000
|
|
16 8D-1 -0.01971 0.00000 0.00000 0.01346 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.30478
|
|
20 9D+1 0.00000 -0.03838 -0.00874 0.00000 0.00000
|
|
21 9D-1 -0.03838 0.00000 0.00000 -0.00874 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02245
|
|
25 10F+1 0.00000 0.00815 0.00049 0.00000 0.00000
|
|
26 10F-1 0.00815 0.00000 0.00000 0.00049 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.05349
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.28430
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.05068
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -6.62647
|
|
35 5PX 0.00000 0.23121 -0.23191 0.00000 0.00000
|
|
36 5PY 0.23121 0.00000 0.00000 -0.23191 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.01765
|
|
38 6PX 0.00000 0.30523 -0.29983 0.00000 0.00000
|
|
39 6PY 0.30523 0.00000 0.00000 -0.29983 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29987
|
|
41 7PX 0.00000 0.17870 -0.71445 0.00000 0.00000
|
|
42 7PY 0.17870 0.00000 0.00000 -0.71445 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -3.63834
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.01871
|
|
45 8D+1 0.00000 0.01971 0.01346 0.00000 0.00000
|
|
46 8D-1 0.01971 0.00000 0.00000 0.01346 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.30478
|
|
50 9D+1 0.00000 0.03838 -0.00874 0.00000 0.00000
|
|
51 9D-1 0.03838 0.00000 0.00000 -0.00874 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02245
|
|
55 10F+1 0.00000 0.00815 -0.00049 0.00000 0.00000
|
|
56 10F-1 0.00815 0.00000 0.00000 -0.00049 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
|
Eigenvalues -- 0.56199 0.56268 0.56268 0.67239 0.73178
|
|
1 1 N 1S 0.02638 0.00000 0.00000 0.02199 0.00000
|
|
2 2S 0.08736 0.00000 0.00000 -0.87044 0.00000
|
|
3 3S 0.05551 0.00000 0.00000 -0.15392 0.00000
|
|
4 4S 0.25948 0.00000 0.00000 0.91697 0.00000
|
|
5 5PX 0.00000 -0.13859 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.13859 0.00000 -0.21367
|
|
7 5PZ -0.11891 0.00000 0.00000 -0.05153 0.00000
|
|
8 6PX 0.00000 -0.52041 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.52041 0.00000 -0.54104
|
|
10 6PZ -0.42583 0.00000 0.00000 -0.14321 0.00000
|
|
11 7PX 0.00000 0.70336 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.70336 0.00000 1.52237
|
|
13 7PZ 1.23568 0.00000 0.00000 -0.03707 0.00000
|
|
14 8D 0 0.04453 0.00000 0.00000 -0.00733 0.00000
|
|
15 8D+1 0.00000 0.01430 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.01430 0.00000 0.01422
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.11703 0.00000 0.00000 -0.13784 0.00000
|
|
20 9D+1 0.00000 0.07228 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.07228 0.00000 -0.25929
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.02409 0.00000 0.00000 -0.00372 0.00000
|
|
25 10F+1 0.00000 0.00182 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00182 0.00000 0.03821
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.02638 0.00000 0.00000 0.02199 0.00000
|
|
32 2S 0.08736 0.00000 0.00000 -0.87044 0.00000
|
|
33 3S 0.05551 0.00000 0.00000 -0.15392 0.00000
|
|
34 4S 0.25948 0.00000 0.00000 0.91697 0.00000
|
|
35 5PX 0.00000 -0.13859 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.13859 0.00000 0.21367
|
|
37 5PZ 0.11891 0.00000 0.00000 0.05153 0.00000
|
|
38 6PX 0.00000 -0.52041 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -0.52041 0.00000 0.54104
|
|
40 6PZ 0.42583 0.00000 0.00000 0.14321 0.00000
|
|
41 7PX 0.00000 0.70336 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.70336 0.00000 -1.52237
|
|
43 7PZ -1.23568 0.00000 0.00000 0.03707 0.00000
|
|
44 8D 0 0.04453 0.00000 0.00000 -0.00733 0.00000
|
|
45 8D+1 0.00000 -0.01430 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.01430 0.00000 0.01422
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.11703 0.00000 0.00000 -0.13784 0.00000
|
|
50 9D+1 0.00000 -0.07228 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.07228 0.00000 -0.25929
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.02409 0.00000 0.00000 0.00372 0.00000
|
|
55 10F+1 0.00000 0.00182 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00182 0.00000 -0.03821
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGU)--V
|
|
Eigenvalues -- 0.73178 0.92481 1.04836 1.04836 1.08883
|
|
1 1 N 1S 0.00000 -0.00076 0.00000 0.00000 0.11783
|
|
2 2S 0.00000 -0.21886 0.00000 0.00000 -0.33905
|
|
3 3S 0.00000 -0.09226 0.00000 0.00000 -0.17201
|
|
4 4S 0.00000 6.57072 0.00000 0.00000 9.79027
|
|
5 5PX -0.21367 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.17591 0.00000 0.00000 0.26054
|
|
8 6PX -0.54104 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -1.29076 0.00000 0.00000 -0.93461
|
|
11 7PX 1.52237 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -2.29089 0.00000 0.00000 -4.10222
|
|
14 8D 0 0.00000 0.01841 0.00000 0.00000 0.06212
|
|
15 8D+1 0.01422 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00732 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.00732 0.00000
|
|
19 9D 0 0.00000 0.24284 0.00000 0.00000 0.99966
|
|
20 9D+1 -0.25929 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.60798 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.60798 0.00000
|
|
24 10F 0 0.00000 -0.06167 0.00000 0.00000 -0.10188
|
|
25 10F+1 0.03821 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.00485 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.00485 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00076 0.00000 0.00000 -0.11783
|
|
32 2S 0.00000 0.21886 0.00000 0.00000 0.33905
|
|
33 3S 0.00000 0.09226 0.00000 0.00000 0.17201
|
|
34 4S 0.00000 -6.57072 0.00000 0.00000 -9.79027
|
|
35 5PX 0.21367 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.17591 0.00000 0.00000 0.26054
|
|
38 6PX 0.54104 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -1.29076 0.00000 0.00000 -0.93461
|
|
41 7PX -1.52237 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -2.29089 0.00000 0.00000 -4.10222
|
|
44 8D 0 0.00000 -0.01841 0.00000 0.00000 -0.06212
|
|
45 8D+1 0.01422 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.00732 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.00732 0.00000
|
|
49 9D 0 0.00000 -0.24284 0.00000 0.00000 -0.99966
|
|
50 9D+1 -0.25929 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.60798 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.60798 0.00000
|
|
54 10F 0 0.00000 -0.06167 0.00000 0.00000 -0.10188
|
|
55 10F+1 -0.03821 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00485 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00485 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 1.34225 1.34225 1.51249 1.51249 1.93241
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.07387
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.00951
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.38959
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.56006
|
|
5 5PX 0.07034 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.07034 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.14907
|
|
8 6PX 0.33963 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.33963 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.47835
|
|
11 7PX -0.11481 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.11481 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.11355
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02258
|
|
15 8D+1 0.00375 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00375 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.02073 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.02073 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.22147
|
|
20 9D+1 0.64384 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.64384 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.90155 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.90155 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.07589
|
|
25 10F+1 0.01134 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.01134 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.00501 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.00501 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.07387
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -1.00951
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.38959
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.56006
|
|
35 5PX 0.07034 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.07034 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.14907
|
|
38 6PX 0.33963 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.33963 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.47835
|
|
41 7PX -0.11481 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 -0.11481 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 1.11355
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02258
|
|
45 8D+1 -0.00375 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00375 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.02073 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.02073 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 1.22147
|
|
50 9D+1 -0.64384 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.64384 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.90155 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.90155 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.07589
|
|
55 10F+1 0.01134 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.01134 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 -0.00501 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.00501 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 1.94112 1.94112 2.24693 3.16589 3.16589
|
|
1 1 N 1S 0.00000 0.00000 -0.01907 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.89711 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.34891 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 5.83949 0.00000 0.00000
|
|
5 5PX 0.00000 -0.15248 0.00000 0.00000 -0.87807
|
|
6 5PY -0.15248 0.00000 0.00000 -0.87807 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.41708 0.00000 0.00000
|
|
8 6PX 0.00000 -0.71146 0.00000 0.00000 0.97752
|
|
9 6PY -0.71146 0.00000 0.00000 0.97752 0.00000
|
|
10 6PZ 0.00000 0.00000 -1.39965 0.00000 0.00000
|
|
11 7PX 0.00000 -1.03086 0.00000 0.00000 -0.36556
|
|
12 7PY -1.03086 0.00000 0.00000 -0.36556 0.00000
|
|
13 7PZ 0.00000 0.00000 -2.53216 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.07137 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.03136 0.00000 0.00000 0.03764
|
|
16 8D-1 -0.03136 0.00000 0.00000 0.03764 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.38613 0.00000 0.00000
|
|
20 9D+1 0.00000 1.75327 0.00000 0.00000 0.04987
|
|
21 9D-1 1.75327 0.00000 0.00000 0.04987 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.03140 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.11518 0.00000 0.00000 -0.10384
|
|
26 10F-1 -0.11518 0.00000 0.00000 -0.10384 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.01907 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.89711 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.34891 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -5.83949 0.00000 0.00000
|
|
35 5PX 0.00000 0.15248 0.00000 0.00000 -0.87807
|
|
36 5PY 0.15248 0.00000 0.00000 -0.87807 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.41708 0.00000 0.00000
|
|
38 6PX 0.00000 0.71146 0.00000 0.00000 0.97752
|
|
39 6PY 0.71146 0.00000 0.00000 0.97752 0.00000
|
|
40 6PZ 0.00000 0.00000 -1.39965 0.00000 0.00000
|
|
41 7PX 0.00000 1.03086 0.00000 0.00000 -0.36556
|
|
42 7PY 1.03086 0.00000 0.00000 -0.36556 0.00000
|
|
43 7PZ 0.00000 0.00000 -2.53216 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.07137 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.03136 0.00000 0.00000 -0.03764
|
|
46 8D-1 -0.03136 0.00000 0.00000 -0.03764 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -1.38613 0.00000 0.00000
|
|
50 9D+1 0.00000 1.75327 0.00000 0.00000 -0.04987
|
|
51 9D-1 1.75327 0.00000 0.00000 -0.04987 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.03140 0.00000 0.00000
|
|
55 10F+1 0.00000 0.11518 0.00000 0.00000 -0.10384
|
|
56 10F-1 0.11518 0.00000 0.00000 -0.10384 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGG)--V (PIG)--V (PIG)--V (SGU)--V (DLTG)--
|
|
Eigenvalues -- 3.30301 3.50851 3.50851 3.75734 3.82836
|
|
1 1 N 1S -0.02970 0.00000 0.00000 -0.15102 0.00000
|
|
2 2S 0.11196 0.00000 0.00000 0.92477 0.00000
|
|
3 3S 0.17040 0.00000 0.00000 0.83912 0.00000
|
|
4 4S -0.12270 0.00000 0.00000 7.09157 0.00000
|
|
5 5PX 0.00000 0.00000 -0.88108 0.00000 0.00000
|
|
6 5PY 0.00000 -0.88108 0.00000 0.00000 0.00000
|
|
7 5PZ -0.61119 0.00000 0.00000 0.76553 0.00000
|
|
8 6PX 0.00000 0.00000 1.33507 0.00000 0.00000
|
|
9 6PY 0.00000 1.33507 0.00000 0.00000 0.00000
|
|
10 6PZ 0.65947 0.00000 0.00000 -3.51993 0.00000
|
|
11 7PX 0.00000 0.00000 -0.36922 0.00000 0.00000
|
|
12 7PY 0.00000 -0.36922 0.00000 0.00000 0.00000
|
|
13 7PZ -0.20367 0.00000 0.00000 -2.47514 0.00000
|
|
14 8D 0 0.06735 0.00000 0.00000 0.06143 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.16947
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.30534 0.00000 0.00000 1.38206 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.46140 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.46140 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.18411
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.35491 0.00000 0.00000 -0.17025 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.12790 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.12790 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.59967
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S -0.02970 0.00000 0.00000 0.15102 0.00000
|
|
32 2S 0.11196 0.00000 0.00000 -0.92477 0.00000
|
|
33 3S 0.17040 0.00000 0.00000 -0.83912 0.00000
|
|
34 4S -0.12270 0.00000 0.00000 -7.09157 0.00000
|
|
35 5PX 0.00000 0.00000 0.88108 0.00000 0.00000
|
|
36 5PY 0.00000 0.88108 0.00000 0.00000 0.00000
|
|
37 5PZ 0.61119 0.00000 0.00000 0.76553 0.00000
|
|
38 6PX 0.00000 0.00000 -1.33507 0.00000 0.00000
|
|
39 6PY 0.00000 -1.33507 0.00000 0.00000 0.00000
|
|
40 6PZ -0.65947 0.00000 0.00000 -3.51993 0.00000
|
|
41 7PX 0.00000 0.00000 0.36922 0.00000 0.00000
|
|
42 7PY 0.00000 0.36922 0.00000 0.00000 0.00000
|
|
43 7PZ 0.20367 0.00000 0.00000 -2.47514 0.00000
|
|
44 8D 0 0.06735 0.00000 0.00000 -0.06143 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.16947
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.30534 0.00000 0.00000 -1.38206 0.00000
|
|
50 9D+1 0.00000 0.00000 -0.46140 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.46140 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.18411
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.35491 0.00000 0.00000 -0.17025 0.00000
|
|
55 10F+1 0.00000 0.00000 0.12790 0.00000 0.00000
|
|
56 10F-1 0.00000 0.12790 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.59967
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(DLTG)-- (PHIU)-- (PHIU)-- (PIU)--V (PIU)--V
|
|
Eigenvalues -- 3.82836 3.95874 3.95874 3.98666 3.98666
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.17157 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.17157
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.08150 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.08150
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.01497 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.01497
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.52191 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.52191
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.16947 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.32076 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.32076
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.18411 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.38360 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.38360
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.59967 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.67581 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.67581 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.17157 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.17157
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 -0.08150 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.08150
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 -0.01497 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 -0.01497
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.52191 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.52191
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 -0.16947 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.32076 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.32076
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.18411 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 -0.38360 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 -0.38360
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 -0.59967 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.67581 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.67581 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(SGG)--V (PHIG)-- (PHIG)-- (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 4.39126 4.44672 4.44672 4.77199 4.77199
|
|
1 1 N 1S -0.22203 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.44773 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.61337 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.18602 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.30761 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.29057 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.30067 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.68107 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.80532 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.80532
|
|
19 9D 0 -0.51706 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.33920 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.33920
|
|
24 10F 0 -0.03384 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.14830 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.14830
|
|
29 10F+3 0.00000 0.00000 0.74320 0.00000 0.00000
|
|
30 10F-3 0.00000 0.74320 0.00000 0.00000 0.00000
|
|
31 2 N 1S -0.22203 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.44773 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.61337 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.18602 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.30761 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.29057 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.30067 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.68107 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.80532 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.80532
|
|
49 9D 0 -0.51706 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.33920 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.33920
|
|
54 10F 0 0.03384 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.14830 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.14830
|
|
59 10F+3 0.00000 0.00000 -0.74320 0.00000 0.00000
|
|
60 10F-3 0.00000 -0.74320 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(PIG)--V (PIG)--V (DLTU)-- (DLTU)-- (SGU)--V
|
|
Eigenvalues -- 4.88488 4.88488 4.90738 4.90738 5.02328
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.66536
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.43798
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.24782
|
|
5 5PX 0.00000 0.22406 0.00000 0.00000 0.00000
|
|
6 5PY 0.22406 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24433
|
|
8 6PX 0.00000 -1.21264 0.00000 0.00000 0.00000
|
|
9 6PY -1.21264 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.98620
|
|
11 7PX 0.00000 -0.56455 0.00000 0.00000 0.00000
|
|
12 7PY -0.56455 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.94969
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14291
|
|
15 8D+1 0.00000 -0.61225 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.61225 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.83612 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.83612 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.79403
|
|
20 9D+1 0.00000 1.57007 0.00000 0.00000 0.00000
|
|
21 9D-1 1.57007 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.56798 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.56798 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.87604
|
|
25 10F+1 0.00000 -0.71751 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.71751 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.13018 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.13018 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.66536
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.43798
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -2.24782
|
|
35 5PX 0.00000 -0.22406 0.00000 0.00000 0.00000
|
|
36 5PY -0.22406 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24433
|
|
38 6PX 0.00000 1.21264 0.00000 0.00000 0.00000
|
|
39 6PY 1.21264 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.98620
|
|
41 7PX 0.00000 0.56455 0.00000 0.00000 0.00000
|
|
42 7PY 0.56455 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.94969
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.14291
|
|
45 8D+1 0.00000 -0.61225 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.61225 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.83612 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.83612 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.79403
|
|
50 9D+1 0.00000 1.57007 0.00000 0.00000 0.00000
|
|
51 9D-1 1.57007 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.56798 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.56798 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.87604
|
|
55 10F+1 0.00000 0.71751 0.00000 0.00000 0.00000
|
|
56 10F-1 0.71751 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.13018 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.13018 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(DLTU)-- (DLTU)-- (PIU)--V (PIU)--V (SGG)--V
|
|
Eigenvalues -- 5.30732 5.30732 5.41875 5.41875 5.56140
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.64166
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.05958
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.72496
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.97211
|
|
5 5PX 0.00000 0.00000 0.00000 -0.10736 0.00000
|
|
6 5PY 0.00000 0.00000 -0.10736 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.52742
|
|
8 6PX 0.00000 0.00000 0.00000 -0.14064 0.00000
|
|
9 6PY 0.00000 0.00000 -0.14064 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.38560
|
|
11 7PX 0.00000 0.00000 0.00000 0.04540 0.00000
|
|
12 7PY 0.00000 0.00000 0.04540 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.59283
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.51171
|
|
15 8D+1 0.00000 0.00000 0.00000 0.68083 0.00000
|
|
16 8D-1 0.00000 0.00000 0.68083 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.10392 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.10392 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.07598
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.39589 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.39589 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.27392 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.27392 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.48827
|
|
25 10F+1 0.00000 0.00000 0.00000 0.56707 0.00000
|
|
26 10F-1 0.00000 0.00000 0.56707 0.00000 0.00000
|
|
27 10F+2 0.00000 0.93399 0.00000 0.00000 0.00000
|
|
28 10F-2 0.93399 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.64166
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 2.05958
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.72496
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -0.97211
|
|
35 5PX 0.00000 0.00000 0.00000 -0.10736 0.00000
|
|
36 5PY 0.00000 0.00000 -0.10736 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.52742
|
|
38 6PX 0.00000 0.00000 0.00000 -0.14064 0.00000
|
|
39 6PY 0.00000 0.00000 -0.14064 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.38560
|
|
41 7PX 0.00000 0.00000 0.00000 0.04540 0.00000
|
|
42 7PY 0.00000 0.00000 0.04540 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.59283
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.51171
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.68083 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.68083 0.00000 0.00000
|
|
47 8D+2 0.00000 0.10392 0.00000 0.00000 0.00000
|
|
48 8D-2 0.10392 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -1.07598
|
|
50 9D+1 0.00000 0.00000 0.00000 0.39589 0.00000
|
|
51 9D-1 0.00000 0.00000 0.39589 0.00000 0.00000
|
|
52 9D+2 0.00000 0.27392 0.00000 0.00000 0.00000
|
|
53 9D-2 0.27392 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.48827
|
|
55 10F+1 0.00000 0.00000 0.00000 0.56707 0.00000
|
|
56 10F-1 0.00000 0.00000 0.56707 0.00000 0.00000
|
|
57 10F+2 0.00000 0.93399 0.00000 0.00000 0.00000
|
|
58 10F-2 0.93399 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 6.17912 6.85576 6.85576 7.01132 16.68180
|
|
1 1 N 1S -0.30316 0.00000 0.00000 -0.52634 1.55219
|
|
2 2S -0.43374 0.00000 0.00000 -0.78482 7.45237
|
|
3 3S 0.63702 0.00000 0.00000 1.65831 -1.75375
|
|
4 4S -0.87126 0.00000 0.00000 0.09297 6.08828
|
|
5 5PX 0.00000 0.00000 -0.27350 0.00000 0.00000
|
|
6 5PY 0.00000 -0.27350 0.00000 0.00000 0.00000
|
|
7 5PZ -0.26298 0.00000 0.00000 -0.74451 0.42041
|
|
8 6PX 0.00000 0.00000 1.56047 0.00000 0.00000
|
|
9 6PY 0.00000 1.56047 0.00000 0.00000 0.00000
|
|
10 6PZ -0.05443 0.00000 0.00000 0.51774 -6.92566
|
|
11 7PX 0.00000 0.00000 0.19936 0.00000 0.00000
|
|
12 7PY 0.00000 0.19936 0.00000 0.00000 0.00000
|
|
13 7PZ 0.51675 0.00000 0.00000 0.19453 -2.48227
|
|
14 8D 0 0.97061 0.00000 0.00000 0.17933 0.88085
|
|
15 8D+1 0.00000 0.00000 -0.71237 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.71237 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.39014 0.00000 0.00000 -0.68719 2.71797
|
|
20 9D+1 0.00000 0.00000 -1.14622 0.00000 0.00000
|
|
21 9D-1 0.00000 -1.14622 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.36970 0.00000 0.00000 0.69398 -0.82860
|
|
25 10F+1 0.00000 0.00000 1.21091 0.00000 0.00000
|
|
26 10F-1 0.00000 1.21091 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.30316 0.00000 0.00000 -0.52634 -1.55219
|
|
32 2S 0.43374 0.00000 0.00000 -0.78482 -7.45237
|
|
33 3S -0.63702 0.00000 0.00000 1.65831 1.75375
|
|
34 4S 0.87126 0.00000 0.00000 0.09297 -6.08828
|
|
35 5PX 0.00000 0.00000 0.27350 0.00000 0.00000
|
|
36 5PY 0.00000 0.27350 0.00000 0.00000 0.00000
|
|
37 5PZ -0.26298 0.00000 0.00000 0.74451 0.42041
|
|
38 6PX 0.00000 0.00000 -1.56047 0.00000 0.00000
|
|
39 6PY 0.00000 -1.56047 0.00000 0.00000 0.00000
|
|
40 6PZ -0.05443 0.00000 0.00000 -0.51774 -6.92566
|
|
41 7PX 0.00000 0.00000 -0.19936 0.00000 0.00000
|
|
42 7PY 0.00000 -0.19936 0.00000 0.00000 0.00000
|
|
43 7PZ 0.51675 0.00000 0.00000 -0.19453 -2.48227
|
|
44 8D 0 -0.97061 0.00000 0.00000 0.17933 -0.88085
|
|
45 8D+1 0.00000 0.00000 -0.71237 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.71237 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.39014 0.00000 0.00000 -0.68719 -2.71797
|
|
50 9D+1 0.00000 0.00000 -1.14622 0.00000 0.00000
|
|
51 9D-1 0.00000 -1.14622 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.36970 0.00000 0.00000 -0.69398 -0.82860
|
|
55 10F+1 0.00000 0.00000 -1.21091 0.00000 0.00000
|
|
56 10F-1 0.00000 -1.21091 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00221
|
|
2 2S -0.11813 0.26970
|
|
3 3S 0.01148 0.07215 0.02126
|
|
4 4S -0.06627 0.18173 0.04990 0.17637
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05346
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01134 0.03410 0.01017 0.09322 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07057
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01446 0.04999 0.01472 0.11401 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04132
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01625 0.04179 0.01168 0.06191 0.00000
|
|
14 8D 0 -0.00101 0.00320 0.00079 -0.00397 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00456
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00121 0.00142 0.00027 -0.00492 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00887
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00085 -0.00198 -0.00051 0.00057 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00726 -0.00807 -0.00156 0.01129 0.00000
|
|
32 2S -0.00807 -0.00076 -0.00146 -0.04401 0.00000
|
|
33 3S -0.00156 -0.00146 -0.00072 -0.01219 0.00000
|
|
34 4S 0.01129 -0.04401 -0.01219 -0.01226 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05346
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.02299 0.05270 0.01350 -0.02075 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07057
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.02589 0.05953 0.01528 -0.02253 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04132
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00685 0.01395 0.00347 -0.01540 0.00000
|
|
44 8D 0 -0.00279 0.00572 0.00145 -0.00187 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00365 0.00725 0.00186 -0.00005 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00887
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00132 0.00182 0.00044 -0.00071 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.05346
|
|
7 5PZ 0.00000 0.09612
|
|
8 6PX 0.00000 0.00000 0.09317
|
|
9 6PY 0.07057 0.00000 0.00000 0.09317
|
|
10 6PZ 0.00000 0.11127 0.00000 0.00000 0.12926
|
|
11 7PX 0.00000 0.00000 0.05454 0.00000 0.00000
|
|
12 7PY 0.04132 0.00000 0.00000 0.05454 0.00000
|
|
13 7PZ 0.00000 0.04960 0.00000 0.00000 0.05845
|
|
14 8D 0 0.00000 -0.00759 0.00000 0.00000 -0.00855
|
|
15 8D+1 0.00000 0.00000 -0.00602 0.00000 0.00000
|
|
16 8D-1 -0.00456 0.00000 0.00000 -0.00602 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00745 0.00000 0.00000 -0.00845
|
|
20 9D+1 0.00000 0.00000 -0.01171 0.00000 0.00000
|
|
21 9D-1 -0.00887 0.00000 0.00000 -0.01171 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00224 0.00000 0.00000 0.00247
|
|
25 10F+1 0.00000 0.00000 0.00249 0.00000 0.00000
|
|
26 10F-1 0.00188 0.00000 0.00000 0.00249 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.02299 0.00000 0.00000 0.02589
|
|
32 2S 0.00000 -0.05270 0.00000 0.00000 -0.05953
|
|
33 3S 0.00000 -0.01350 0.00000 0.00000 -0.01528
|
|
34 4S 0.00000 0.02075 0.00000 0.00000 0.02253
|
|
35 5PX 0.00000 0.00000 0.07057 0.00000 0.00000
|
|
36 5PY 0.05346 0.00000 0.00000 0.07057 0.00000
|
|
37 5PZ 0.00000 -0.06826 0.00000 0.00000 -0.07612
|
|
38 6PX 0.00000 0.00000 0.09317 0.00000 0.00000
|
|
39 6PY 0.07057 0.00000 0.00000 0.09317 0.00000
|
|
40 6PZ 0.00000 -0.07612 0.00000 0.00000 -0.08489
|
|
41 7PX 0.00000 0.00000 0.05454 0.00000 0.00000
|
|
42 7PY 0.04132 0.00000 0.00000 0.05454 0.00000
|
|
43 7PZ 0.00000 -0.03172 0.00000 0.00000 -0.03588
|
|
44 8D 0 0.00000 -0.00678 0.00000 0.00000 -0.00753
|
|
45 8D+1 0.00000 0.00000 0.00602 0.00000 0.00000
|
|
46 8D-1 0.00456 0.00000 0.00000 0.00602 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00557 0.00000 0.00000 -0.00608
|
|
50 9D+1 0.00000 0.00000 0.01171 0.00000 0.00000
|
|
51 9D-1 0.00887 0.00000 0.00000 0.01171 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00229 0.00000 0.00000 -0.00254
|
|
55 10F+1 0.00000 0.00000 0.00249 0.00000 0.00000
|
|
56 10F-1 0.00188 0.00000 0.00000 0.00249 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.03193
|
|
12 7PY 0.00000 0.03193
|
|
13 7PZ 0.00000 0.00000 0.02843
|
|
14 8D 0 0.00000 0.00000 -0.00331 0.00074
|
|
15 8D+1 -0.00352 0.00000 0.00000 0.00000 0.00039
|
|
16 8D-1 0.00000 -0.00352 0.00000 0.00000 0.00000
|
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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19 9D 0 0.00000 0.00000 -0.00332 0.00069 0.00000
|
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20 9D+1 -0.00686 0.00000 0.00000 0.00000 0.00076
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21 9D-1 0.00000 -0.00686 0.00000 0.00000 0.00000
|
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 0.00088 -0.00024 0.00000
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25 10F+1 0.00146 0.00000 0.00000 0.00000 -0.00016
|
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26 10F-1 0.00000 0.00146 0.00000 0.00000 0.00000
|
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00685 -0.00279 0.00000
|
|
32 2S 0.00000 0.00000 -0.01395 0.00572 0.00000
|
|
33 3S 0.00000 0.00000 -0.00347 0.00145 0.00000
|
|
34 4S 0.00000 0.00000 0.01540 -0.00187 0.00000
|
|
35 5PX 0.04132 0.00000 0.00000 0.00000 -0.00456
|
|
36 5PY 0.00000 0.04132 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.03172 0.00678 0.00000
|
|
38 6PX 0.05454 0.00000 0.00000 0.00000 -0.00602
|
|
39 6PY 0.00000 0.05454 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.03588 0.00753 0.00000
|
|
41 7PX 0.03193 0.00000 0.00000 0.00000 -0.00352
|
|
42 7PY 0.00000 0.03193 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.01694 0.00279 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00279 0.00072 0.00000
|
|
45 8D+1 0.00352 0.00000 0.00000 0.00000 -0.00039
|
|
46 8D-1 0.00000 0.00352 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00212 0.00064 0.00000
|
|
50 9D+1 0.00686 0.00000 0.00000 0.00000 -0.00076
|
|
51 9D-1 0.00000 0.00686 0.00000 0.00000 0.00000
|
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00091 0.00024 0.00000
|
|
55 10F+1 0.00146 0.00000 0.00000 0.00000 -0.00016
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56 10F-1 0.00000 0.00146 0.00000 0.00000 0.00000
|
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00039
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00068
|
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00147
|
|
21 9D-1 0.00076 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
26 10F-1 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 -0.00365 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00725 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00186 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00887
|
|
36 5PY -0.00456 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00557 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.01171
|
|
39 6PY -0.00602 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00608 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00686
|
|
42 7PY -0.00352 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00212 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00076
|
|
46 8D-1 -0.00039 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00055 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00147
|
|
51 9D-1 -0.00076 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
56 10F-1 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00147
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
26 10F-1 -0.00031 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00132 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00182 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
36 5PY -0.00887 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00229 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00249
|
|
39 6PY -0.01171 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00254 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00146
|
|
42 7PY -0.00686 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00091 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
46 8D-1 -0.00076 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00023 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
51 9D-1 -0.00147 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
56 10F-1 -0.00031 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00007
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00188 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00249 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00146 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 N 1S 1.00221
|
|
32 2S -0.11813 0.26970
|
|
33 3S 0.01148 0.07215 0.02126
|
|
34 4S -0.06627 0.18173 0.04990 0.17637
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05346
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.01134 -0.03410 -0.01017 -0.09322 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07057
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.01446 -0.04999 -0.01472 -0.11401 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04132
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01625 -0.04179 -0.01168 -0.06191 0.00000
|
|
44 8D 0 -0.00101 0.00320 0.00079 -0.00397 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00121 0.00142 0.00027 -0.00492 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00887
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00085 0.00198 0.00051 -0.00057 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.05346
|
|
37 5PZ 0.00000 0.09612
|
|
38 6PX 0.00000 0.00000 0.09317
|
|
39 6PY 0.07057 0.00000 0.00000 0.09317
|
|
40 6PZ 0.00000 0.11127 0.00000 0.00000 0.12926
|
|
41 7PX 0.00000 0.00000 0.05454 0.00000 0.00000
|
|
42 7PY 0.04132 0.00000 0.00000 0.05454 0.00000
|
|
43 7PZ 0.00000 0.04960 0.00000 0.00000 0.05845
|
|
44 8D 0 0.00000 0.00759 0.00000 0.00000 0.00855
|
|
45 8D+1 0.00000 0.00000 0.00602 0.00000 0.00000
|
|
46 8D-1 0.00456 0.00000 0.00000 0.00602 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00745 0.00000 0.00000 0.00845
|
|
50 9D+1 0.00000 0.00000 0.01171 0.00000 0.00000
|
|
51 9D-1 0.00887 0.00000 0.00000 0.01171 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00224 0.00000 0.00000 0.00247
|
|
55 10F+1 0.00000 0.00000 0.00249 0.00000 0.00000
|
|
56 10F-1 0.00188 0.00000 0.00000 0.00249 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.03193
|
|
42 7PY 0.00000 0.03193
|
|
43 7PZ 0.00000 0.00000 0.02843
|
|
44 8D 0 0.00000 0.00000 0.00331 0.00074
|
|
45 8D+1 0.00352 0.00000 0.00000 0.00000 0.00039
|
|
46 8D-1 0.00000 0.00352 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00332 0.00069 0.00000
|
|
50 9D+1 0.00686 0.00000 0.00000 0.00000 0.00076
|
|
51 9D-1 0.00000 0.00686 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00088 0.00024 0.00000
|
|
55 10F+1 0.00146 0.00000 0.00000 0.00000 0.00016
|
|
56 10F-1 0.00000 0.00146 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00039
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00068
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00147
|
|
51 9D-1 0.00076 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
56 10F-1 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00147
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
56 10F-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00007
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00221
|
|
2 2S -0.11813 0.26970
|
|
3 3S 0.01148 0.07215 0.02126
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37 5PZ 0.01134 -0.03410 -0.01017 -0.09322 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07057
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.01446 -0.04999 -0.01472 -0.11401 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04132
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01625 -0.04179 -0.01168 -0.06191 0.00000
|
|
44 8D 0 -0.00101 0.00320 0.00079 -0.00397 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00121 0.00142 0.00027 -0.00492 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00887
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00085 0.00198 0.00051 -0.00057 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.05346
|
|
37 5PZ 0.00000 0.09612
|
|
38 6PX 0.00000 0.00000 0.09317
|
|
39 6PY 0.07057 0.00000 0.00000 0.09317
|
|
40 6PZ 0.00000 0.11127 0.00000 0.00000 0.12926
|
|
41 7PX 0.00000 0.00000 0.05454 0.00000 0.00000
|
|
42 7PY 0.04132 0.00000 0.00000 0.05454 0.00000
|
|
43 7PZ 0.00000 0.04960 0.00000 0.00000 0.05845
|
|
44 8D 0 0.00000 0.00759 0.00000 0.00000 0.00855
|
|
45 8D+1 0.00000 0.00000 0.00602 0.00000 0.00000
|
|
46 8D-1 0.00456 0.00000 0.00000 0.00602 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00745 0.00000 0.00000 0.00845
|
|
50 9D+1 0.00000 0.00000 0.01171 0.00000 0.00000
|
|
51 9D-1 0.00887 0.00000 0.00000 0.01171 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00224 0.00000 0.00000 0.00247
|
|
55 10F+1 0.00000 0.00000 0.00249 0.00000 0.00000
|
|
56 10F-1 0.00188 0.00000 0.00000 0.00249 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.03193
|
|
42 7PY 0.00000 0.03193
|
|
43 7PZ 0.00000 0.00000 0.02843
|
|
44 8D 0 0.00000 0.00000 0.00331 0.00074
|
|
45 8D+1 0.00352 0.00000 0.00000 0.00000 0.00039
|
|
46 8D-1 0.00000 0.00352 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00332 0.00069 0.00000
|
|
50 9D+1 0.00686 0.00000 0.00000 0.00000 0.00076
|
|
51 9D-1 0.00000 0.00686 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00088 0.00024 0.00000
|
|
55 10F+1 0.00146 0.00000 0.00000 0.00000 0.00016
|
|
56 10F-1 0.00000 0.00146 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00039
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00068
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00147
|
|
51 9D-1 0.00076 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
56 10F-1 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00147
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
56 10F-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00007
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.00441
|
|
2 2S -0.02424 0.53940
|
|
3 3S 0.01204 0.10943 0.04253
|
|
4 4S -0.01953 0.30232 0.05269 0.35274
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10692
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08602
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01795
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 -0.00067 -0.00002 0.00157 0.00000
|
|
32 2S -0.00067 -0.00054 -0.00055 -0.04174 0.00000
|
|
33 3S -0.00002 -0.00055 -0.00009 -0.00654 0.00000
|
|
34 4S 0.00157 -0.04174 -0.00654 -0.01668 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00173
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00026 0.01687 0.00213 -0.00407 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01358
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00516 0.05621 0.01088 -0.01508 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00909
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00160 0.01686 0.00284 -0.01851 0.00000
|
|
44 8D 0 -0.00011 0.00156 0.00040 -0.00013 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00129 0.00607 0.00176 -0.00002 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00432
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00029 0.00041 0.00023 -0.00003 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.10692
|
|
7 5PZ 0.00000 0.19224
|
|
8 6PX 0.00000 0.00000 0.18633
|
|
9 6PY 0.08602 0.00000 0.00000 0.18633
|
|
10 6PZ 0.00000 0.13564 0.00000 0.00000 0.25852
|
|
11 7PX 0.00000 0.00000 0.07280 0.00000 0.00000
|
|
12 7PY 0.01795 0.00000 0.00000 0.07280 0.00000
|
|
13 7PZ 0.00000 0.02155 0.00000 0.00000 0.07801
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 -0.00026 0.00000 0.00000 -0.00516
|
|
32 2S 0.00000 0.01687 0.00000 0.00000 0.05621
|
|
33 3S 0.00000 0.00213 0.00000 0.00000 0.01088
|
|
34 4S 0.00000 -0.00407 0.00000 0.00000 -0.01508
|
|
35 5PX 0.00000 0.00000 0.01358 0.00000 0.00000
|
|
36 5PY 0.00173 0.00000 0.00000 0.01358 0.00000
|
|
37 5PZ 0.00000 0.01480 0.00000 0.00000 0.03928
|
|
38 6PX 0.00000 0.00000 0.05632 0.00000 0.00000
|
|
39 6PY 0.01358 0.00000 0.00000 0.05632 0.00000
|
|
40 6PZ 0.00000 0.03928 0.00000 0.00000 0.07148
|
|
41 7PX 0.00000 0.00000 0.04128 0.00000 0.00000
|
|
42 7PY 0.00909 0.00000 0.00000 0.04128 0.00000
|
|
43 7PZ 0.00000 0.00251 0.00000 0.00000 0.00366
|
|
44 8D 0 0.00000 0.00256 0.00000 0.00000 0.00216
|
|
45 8D+1 0.00000 0.00000 0.00189 0.00000 0.00000
|
|
46 8D-1 0.00054 0.00000 0.00000 0.00189 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00193 0.00000 0.00000 0.00069
|
|
50 9D+1 0.00000 0.00000 0.01196 0.00000 0.00000
|
|
51 9D-1 0.00432 0.00000 0.00000 0.01196 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00115 0.00000 0.00000 0.00009
|
|
55 10F+1 0.00000 0.00000 0.00119 0.00000 0.00000
|
|
56 10F-1 0.00078 0.00000 0.00000 0.00119 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.06386
|
|
12 7PY 0.00000 0.06386
|
|
13 7PZ 0.00000 0.00000 0.05687
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00148
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00072 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 -0.00160 -0.00011 0.00000
|
|
32 2S 0.00000 0.00000 0.01686 0.00156 0.00000
|
|
33 3S 0.00000 0.00000 0.00284 0.00040 0.00000
|
|
34 4S 0.00000 0.00000 -0.01851 -0.00013 0.00000
|
|
35 5PX 0.00909 0.00000 0.00000 0.00000 0.00054
|
|
36 5PY 0.00000 0.00909 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00251 0.00256 0.00000
|
|
38 6PX 0.04128 0.00000 0.00000 0.00000 0.00189
|
|
39 6PY 0.00000 0.04128 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00366 0.00216 0.00000
|
|
41 7PX 0.04403 0.00000 0.00000 0.00000 0.00047
|
|
42 7PY 0.00000 0.04403 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.00599 -0.00014 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00014 0.00034 0.00000
|
|
45 8D+1 0.00047 0.00000 0.00000 0.00000 0.00013
|
|
46 8D-1 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00073 0.00001 0.00000
|
|
50 9D+1 0.00451 0.00000 0.00000 0.00000 0.00035
|
|
51 9D-1 0.00000 0.00451 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00006 0.00007 0.00000
|
|
55 10F+1 0.00013 0.00000 0.00000 0.00000 0.00011
|
|
56 10F-1 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00078
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00135
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00295
|
|
21 9D-1 0.00079 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 -0.00129 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00607 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00176 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00432
|
|
36 5PY 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00193 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01196
|
|
39 6PY 0.00189 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00069 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00451
|
|
42 7PY 0.00047 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00073 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
46 8D-1 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00110
|
|
51 9D-1 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
56 10F-1 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00295
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00017
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00041 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
36 5PY 0.00432 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00115 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00119
|
|
39 6PY 0.01196 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
42 7PY 0.00451 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
46 8D-1 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
51 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
56 10F-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00013
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00078 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00119 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 N 1S 2.00441
|
|
32 2S -0.02424 0.53940
|
|
33 3S 0.01204 0.10943 0.04253
|
|
34 4S -0.01953 0.30232 0.05269 0.35274
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.10692
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.08602
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01795
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.10692
|
|
37 5PZ 0.00000 0.19224
|
|
38 6PX 0.00000 0.00000 0.18633
|
|
39 6PY 0.08602 0.00000 0.00000 0.18633
|
|
40 6PZ 0.00000 0.13564 0.00000 0.00000 0.25852
|
|
41 7PX 0.00000 0.00000 0.07280 0.00000 0.00000
|
|
42 7PY 0.01795 0.00000 0.00000 0.07280 0.00000
|
|
43 7PZ 0.00000 0.02155 0.00000 0.00000 0.07801
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.06386
|
|
42 7PY 0.00000 0.06386
|
|
43 7PZ 0.00000 0.00000 0.05687
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00148
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00072 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00078
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00135
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00295
|
|
51 9D-1 0.00079 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00295
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00017
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00013
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96485 0.98242 0.98242 0.00000
|
|
2 2S 0.98139 0.49069 0.49069 0.00000
|
|
3 3S 0.22774 0.11387 0.11387 0.00000
|
|
4 4S 0.58699 0.29349 0.29349 0.00000
|
|
5 5PX 0.24093 0.12047 0.12047 0.00000
|
|
6 5PY 0.24093 0.12047 0.12047 0.00000
|
|
7 5PZ 0.42635 0.21317 0.21317 0.00000
|
|
8 6PX 0.47138 0.23569 0.23569 0.00000
|
|
9 6PY 0.47138 0.23569 0.23569 0.00000
|
|
10 6PZ 0.63638 0.31819 0.31819 0.00000
|
|
11 7PX 0.25413 0.12706 0.12706 0.00000
|
|
12 7PY 0.25413 0.12706 0.12706 0.00000
|
|
13 7PZ 0.15526 0.07763 0.07763 0.00000
|
|
14 8D 0 0.00892 0.00446 0.00446 0.00000
|
|
15 8D+1 0.00506 0.00253 0.00253 0.00000
|
|
16 8D-1 0.00506 0.00253 0.00253 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01037 0.00518 0.00518 0.00000
|
|
20 9D+1 0.02605 0.01302 0.01302 0.00000
|
|
21 9D-1 0.02605 0.01302 0.01302 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00176 0.00088 0.00088 0.00000
|
|
25 10F+1 0.00245 0.00123 0.00123 0.00000
|
|
26 10F-1 0.00245 0.00123 0.00123 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 1.96485 0.98242 0.98242 0.00000
|
|
32 2S 0.98139 0.49069 0.49069 0.00000
|
|
33 3S 0.22774 0.11387 0.11387 0.00000
|
|
34 4S 0.58699 0.29349 0.29349 0.00000
|
|
35 5PX 0.24093 0.12047 0.12047 0.00000
|
|
36 5PY 0.24093 0.12047 0.12047 0.00000
|
|
37 5PZ 0.42635 0.21317 0.21317 0.00000
|
|
38 6PX 0.47138 0.23569 0.23569 0.00000
|
|
39 6PY 0.47138 0.23569 0.23569 0.00000
|
|
40 6PZ 0.63638 0.31819 0.31819 0.00000
|
|
41 7PX 0.25413 0.12706 0.12706 0.00000
|
|
42 7PY 0.25413 0.12706 0.12706 0.00000
|
|
43 7PZ 0.15526 0.07763 0.07763 0.00000
|
|
44 8D 0 0.00892 0.00446 0.00446 0.00000
|
|
45 8D+1 0.00506 0.00253 0.00253 0.00000
|
|
46 8D-1 0.00506 0.00253 0.00253 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.01037 0.00518 0.00518 0.00000
|
|
50 9D+1 0.02605 0.01302 0.01302 0.00000
|
|
51 9D-1 0.02605 0.01302 0.01302 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00176 0.00088 0.00088 0.00000
|
|
55 10F+1 0.00245 0.00123 0.00123 0.00000
|
|
56 10F-1 0.00245 0.00123 0.00123 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 6.219137 0.780863
|
|
2 N 0.780863 6.219137
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
2 N 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
2 N 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
2 N 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 39.0353
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -10.2801 YY= -10.2801 ZZ= -11.6467
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4555 YY= 0.4555 ZZ= -0.9111
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -8.6293 YYYY= -8.6293 ZZZZ= -31.1664 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.8764 XXZZ= -6.1610 YYZZ= -6.1610
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.359835887100D+01 E-N=-3.029998244524D+02 KE= 1.087615885296D+02
|
|
Symmetry AG KE= 5.340445425916D+01
|
|
Symmetry B1G KE= 4.639001668861D-34
|
|
Symmetry B2G KE=-3.009245287275D-20
|
|
Symmetry B3G KE=-1.938604251401D-20
|
|
Symmetry AU KE= 3.392685243425D-33
|
|
Symmetry B1U KE= 4.887504547808D+01
|
|
Symmetry B2U KE= 3.241044396158D+00
|
|
Symmetry B3U KE= 3.241044396158D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -15.682031 22.112688
|
|
2 (SGU)--O -15.678515 22.141920
|
|
3 (SGG)--O -1.468816 2.554145
|
|
4 (SGU)--O -0.777795 2.295603
|
|
5 (SGG)--O -0.632242 2.035394
|
|
6 (PIU)--O -0.611548 1.620522
|
|
7 (PIU)--O -0.611548 1.620522
|
|
8 (PIG)--V 0.161390 1.661864
|
|
9 (PIG)--V 0.161390 1.661864
|
|
10 (SGU)--V 0.425368 0.886038
|
|
11 (SGG)--V 0.561991 0.998836
|
|
12 (PIU)--V 0.562682 1.246771
|
|
13 (PIU)--V 0.562682 1.246771
|
|
14 (SGG)--V 0.672395 1.800706
|
|
15 (PIG)--V 0.731779 1.866969
|
|
16 (PIG)--V 0.731779 1.866969
|
|
17 (SGU)--V 0.924805 2.069646
|
|
18 (DLTG)--V 1.048359 1.507595
|
|
19 (DLTG)--V 1.048359 1.507595
|
|
20 (SGU)--V 1.088825 3.269980
|
|
21 (PIU)--V 1.342245 1.955485
|
|
22 (PIU)--V 1.342245 1.955485
|
|
23 (DLTU)--V 1.512495 1.886570
|
|
24 (DLTU)--V 1.512495 1.886570
|
|
25 (SGG)--V 1.932413 2.678831
|
|
26 (PIG)--V 1.941121 2.560352
|
|
27 (PIG)--V 1.941121 2.560352
|
|
28 (SGU)--V 2.246929 4.839440
|
|
29 (PIU)--V 3.165894 7.206601
|
|
30 (PIU)--V 3.165894 7.206601
|
|
31 (SGG)--V 3.303014 5.681838
|
|
32 (PIG)--V 3.508509 7.232716
|
|
33 (PIG)--V 3.508509 7.232716
|
|
34 (SGU)--V 3.757336 8.207071
|
|
35 (DLTG)--V 3.828358 4.686322
|
|
36 (DLTG)--V 3.828358 4.686322
|
|
37 (PHIU)--V 3.958738 4.695547
|
|
38 (PHIU)--V 3.958738 4.695547
|
|
39 (PIU)--V 3.986661 5.624660
|
|
40 (PIU)--V 3.986661 5.624660
|
|
41 (SGG)--V 4.391263 7.504382
|
|
42 (PHIG)--V 4.446717 5.188139
|
|
43 (PHIG)--V 4.446717 5.188139
|
|
44 (DLTG)--V 4.771992 6.581371
|
|
45 (DLTG)--V 4.771992 6.581371
|
|
46 (PIG)--V 4.884882 6.401402
|
|
47 (PIG)--V 4.884882 6.401402
|
|
48 (DLTU)--V 4.907377 6.760897
|
|
49 (DLTU)--V 4.907377 6.760897
|
|
50 (SGU)--V 5.023275 6.192324
|
|
51 (DLTU)--V 5.307322 6.128299
|
|
52 (DLTU)--V 5.307322 6.128299
|
|
53 (PIU)--V 5.418753 6.751898
|
|
54 (PIU)--V 5.418753 6.751898
|
|
55 (SGG)--V 5.561396 13.001353
|
|
56 (SGU)--V 6.179120 10.428350
|
|
57 (PIG)--V 6.855758 8.431610
|
|
58 (PIG)--V 6.855758 8.431610
|
|
59 (SGG)--V 7.011319 15.076792
|
|
60 (SGU)--V 16.681798 38.586384
|
|
Total kinetic energy from orbitals= 1.087615885296D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 N(14) 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 N(14) 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 N(14) 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 Fri Mar 29 20:08:34 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVTZ\N2\LOOS\29-Mar-2019\0\\#
|
|
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version
|
|
=ES64L-G09RevD.01\State=1-SGG\HF=-108.9832537\MP2=-109.3572341\MP3=-10
|
|
9.3493809\PUHF=-108.9832537\PMP2-0=-109.3572341\MP4SDQ=-109.357658\CCS
|
|
D=-109.3553489\CCSD(T)=-109.3738716\RMSD=1.603e-09\PG=D*H [C*(N1.N1)]\
|
|
\@
|
|
|
|
|
|
A great many people think they are thinking when they
|
|
are merely rearranging their prejudices.
|
|
-- William James
|
|
Job cpu time: 0 days 0 hours 4 minutes 41.2 seconds.
|
|
File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Mar 29 20:08:34 2019.
|