6314 lines
419 KiB
Plaintext
6314 lines
419 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Na2.inp
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Output=Na2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-132004.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 132005.
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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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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-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=1,7=10,11=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 Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 2.3
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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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Na
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Na 1 R
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Variables:
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R 3.01496
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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= 23 23
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AtmWgt= 22.9897697 22.9897697
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 10.4000000 10.4000000
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NMagM= 2.2175200 2.2175200
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AtZNuc= 11.0000000 11.0000000
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Leave Link 101 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 1.2
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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 11 0 0.000000 0.000000 0.000000
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2 11 0 0.000000 0.000000 3.014958
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---------------------------------------------------------------------
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Stoichiometry Na2
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Framework group D*H[C*(Na.Na)]
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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 11 0 0.000000 0.000000 1.507479
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2 11 0 0.000000 0.000000 -1.507479
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
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Leave Link 202 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 26 primitive shells out of 138 were deleted.
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022
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0.4230000000D+06 0.1806633663D-04
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0.6334000000D+05 0.1404653610D-03
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0.1441000000D+05 0.7386234306D-03
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0.4077000000D+04 0.3112606613D-02
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0.1328000000D+04 0.1121093439D-01
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0.4786000000D+03 0.3529193050D-01
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0.1862000000D+03 0.9601527433D-01
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0.7692000000D+02 0.2137976842D+00
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0.3332000000D+02 0.3488089869D+00
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0.1500000000D+02 0.3247361511D+00
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0.6869000000D+01 0.1126787738D+00
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0.2683000000D+01 0.6708051710D-02
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Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022
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0.1441000000D+05 0.1412362109D-05
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0.1328000000D+04 -0.1329351083D-05
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0.4786000000D+03 -0.2421566066D-03
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0.1862000000D+03 -0.1498404072D-02
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0.7692000000D+02 -0.9903755099D-02
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0.3332000000D+02 -0.3757682336D-01
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0.1500000000D+02 -0.1008063813D+00
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0.6869000000D+01 -0.1978746630D-01
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0.2683000000D+01 0.4137681560D+00
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0.1109000000D+01 0.6841266772D+00
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Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022
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0.1328000000D+04 0.3268366361D-05
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0.4786000000D+03 -0.8866438771D-05
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0.7692000000D+02 -0.2997176206D-03
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0.3332000000D+02 -0.5982616368D-03
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0.1500000000D+02 -0.2569340336D-02
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0.6869000000D+01 0.9374788683D-03
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0.2683000000D+01 -0.1634511811D-02
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0.1109000000D+01 -0.2472541237D-01
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0.6015000000D-01 0.1007247249D+01
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022
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0.4540000000D+00 0.1000000000D+01
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Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022
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0.2382000000D-01 0.1000000000D+01
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Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.848722839022
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0.7416600000D-02 0.1000000000D+01
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Atom Na1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 2.848722839022
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0.2433000000D+03 0.2245300678D-02
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0.5739000000D+02 0.1741063875D-01
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0.1810000000D+02 0.7746117816D-01
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0.6575000000D+01 0.2192470596D+00
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0.2521000000D+01 0.3787666021D+00
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0.9607000000D+00 0.3952199963D+00
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0.3512000000D+00 0.1605649911D+00
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Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 2.848722839022
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0.5739000000D+02 -0.1016218231D-03
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0.1810000000D+02 -0.4568732466D-03
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0.6575000000D+01 -0.4473652440D-02
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0.2521000000D+01 -0.5107454228D-02
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0.9607000000D+00 -0.3275057616D-01
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0.3512000000D+00 -0.1846024484D-01
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0.9827000000D-01 0.1019243986D+01
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Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 2.848722839022
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0.3734000000D-01 0.1000000000D+01
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Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 2.848722839022
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0.1500000000D-01 0.1000000000D+01
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Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 2.848722839022
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0.7416600000D-02 0.1000000000D+01
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Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 2.848722839022
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0.1367000000D+00 0.1000000000D+01
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Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 2.848722839022
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0.6360000000D-01 0.1000000000D+01
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Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 2.848722839022
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0.2413344000D-01 0.1000000000D+01
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Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 2.848722839022
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0.1397000000D+00 0.1000000000D+01
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Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 2.848722839022
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0.7015854000D-01 0.1000000000D+01
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Atom Na2 Shell 17 S 12 bf 51 - 51 0.000000000000 0.000000000000 -2.848722839022
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0.4230000000D+06 0.1806633663D-04
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0.6334000000D+05 0.1404653610D-03
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0.1441000000D+05 0.7386234306D-03
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0.4077000000D+04 0.3112606613D-02
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0.1328000000D+04 0.1121093439D-01
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0.4786000000D+03 0.3529193050D-01
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0.1862000000D+03 0.9601527433D-01
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0.7692000000D+02 0.2137976842D+00
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0.3332000000D+02 0.3488089869D+00
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0.1500000000D+02 0.3247361511D+00
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0.6869000000D+01 0.1126787738D+00
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0.2683000000D+01 0.6708051710D-02
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Atom Na2 Shell 18 S 10 bf 52 - 52 0.000000000000 0.000000000000 -2.848722839022
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0.1441000000D+05 0.1412362109D-05
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0.1328000000D+04 -0.1329351083D-05
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0.4786000000D+03 -0.2421566066D-03
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0.1862000000D+03 -0.1498404072D-02
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0.7692000000D+02 -0.9903755099D-02
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0.3332000000D+02 -0.3757682336D-01
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0.1500000000D+02 -0.1008063813D+00
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0.6869000000D+01 -0.1978746630D-01
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0.2683000000D+01 0.4137681560D+00
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0.1109000000D+01 0.6841266772D+00
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Atom Na2 Shell 19 S 9 bf 53 - 53 0.000000000000 0.000000000000 -2.848722839022
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0.1328000000D+04 0.3268366361D-05
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0.4786000000D+03 -0.8866438771D-05
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0.7692000000D+02 -0.2997176206D-03
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0.3332000000D+02 -0.5982616368D-03
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0.1500000000D+02 -0.2569340336D-02
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0.6869000000D+01 0.9374788683D-03
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0.2683000000D+01 -0.1634511811D-02
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0.1109000000D+01 -0.2472541237D-01
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0.6015000000D-01 0.1007247249D+01
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Atom Na2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.848722839022
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0.4540000000D+00 0.1000000000D+01
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Atom Na2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -2.848722839022
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0.2382000000D-01 0.1000000000D+01
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Atom Na2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -2.848722839022
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0.7416600000D-02 0.1000000000D+01
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Atom Na2 Shell 23 P 7 bf 57 - 59 0.000000000000 0.000000000000 -2.848722839022
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0.2433000000D+03 0.2245300678D-02
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0.5739000000D+02 0.1741063875D-01
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0.1810000000D+02 0.7746117816D-01
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0.6575000000D+01 0.2192470596D+00
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0.2521000000D+01 0.3787666021D+00
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0.9607000000D+00 0.3952199963D+00
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0.3512000000D+00 0.1605649911D+00
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Atom Na2 Shell 24 P 7 bf 60 - 62 0.000000000000 0.000000000000 -2.848722839022
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0.5739000000D+02 -0.1016218231D-03
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0.1810000000D+02 -0.4568732466D-03
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0.6575000000D+01 -0.4473652440D-02
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0.2521000000D+01 -0.5107454228D-02
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0.9607000000D+00 -0.3275057616D-01
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0.3512000000D+00 -0.1846024484D-01
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0.9827000000D-01 0.1019243986D+01
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Atom Na2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -2.848722839022
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0.3734000000D-01 0.1000000000D+01
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Atom Na2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -2.848722839022
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0.1500000000D-01 0.1000000000D+01
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Atom Na2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -2.848722839022
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0.7416600000D-02 0.1000000000D+01
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Atom Na2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -2.848722839022
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0.1367000000D+00 0.1000000000D+01
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Atom Na2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -2.848722839022
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0.6360000000D-01 0.1000000000D+01
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Atom Na2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -2.848722839022
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0.2413344000D-01 0.1000000000D+01
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Atom Na2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -2.848722839022
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0.1397000000D+00 0.1000000000D+01
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Atom Na2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -2.848722839022
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0.7015854000D-01 0.1000000000D+01
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There are 26 symmetry adapted cartesian basis functions of AG symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 5 symmetry adapted cartesian basis functions of AU symmetry.
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There are 26 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 21 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 12 symmetry adapted basis functions of B2G symmetry.
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There are 12 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 21 symmetry adapted basis functions of B1U symmetry.
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There are 12 symmetry adapted basis functions of B2U symmetry.
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There are 12 symmetry adapted basis functions of B3U symmetry.
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100 basis functions, 246 primitive gaussians, 118 cartesian basis functions
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11 alpha electrons 11 beta electrons
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nuclear repulsion energy 21.2375873045 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 Apr 5 08:46:12 2019, MaxMem= 13421772800 cpu: 1.3
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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= 100 RedAO= T EigKep= 8.37D-05 NBF= 21 5 12 12 5 21 12 12
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NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12
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Leave Link 302 at Fri Apr 5 08:46:12 2019, MaxMem= 13421772800 cpu: 4.8
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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 Apr 5 08:46:12 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -323.320188985719
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU)
|
|
(PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGU)
|
|
(SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIU) (PIU)
|
|
(SGG) (SGU) (PIG) (PIG) (PIG) (PIG) (SGG) (SGU)
|
|
(DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
|
|
(PHIU) (PHIU) (SGG) (DLTG) (DLTG) (PIG) (PIG)
|
|
(PIU) (PIU) (SGG) (PIG) (PIG) (PHIG) (PHIG) (SGU)
|
|
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIG)
|
|
(PIG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU)
|
|
(PIG) (PIG) (DLTG) (DLTG) (PHIU) (PHIU) (SGU)
|
|
(PHIG) (PHIG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
|
|
(PIG) (PIG) (SGU) (SGG) (SGU)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Fri Apr 5 08:46:12 2019, MaxMem= 13421772800 cpu: 4.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=14868812.
|
|
IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357
|
|
LenX= 13418419357 LenY= 13418404992
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -323.686312462631
|
|
DIIS: error= 5.34D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -323.686312462631 IErMin= 1 ErrMin= 5.34D-02
|
|
ErrMax= 5.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-02 BMatP= 6.88D-02
|
|
IDIUse=3 WtCom= 4.66D-01 WtEn= 5.34D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.183 Goal= None Shift= 0.000
|
|
GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=4.56D-03 MaxDP=8.05D-02 OVMax= 6.98D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -323.699855623873 Delta-E= -0.013543161242 Rises=F Damp=T
|
|
DIIS: error= 2.64D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -323.699855623873 IErMin= 2 ErrMin= 2.64D-02
|
|
ErrMax= 2.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 6.88D-02
|
|
IDIUse=3 WtCom= 7.36D-01 WtEn= 2.64D-01
|
|
Coeff-Com: -0.984D+00 0.198D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.724D+00 0.172D+01
|
|
Gap= 0.166 Goal= None Shift= 0.000
|
|
RMSDP=2.23D-03 MaxDP=4.70D-02 DE=-1.35D-02 OVMax= 2.36D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -323.714452950698 Delta-E= -0.014597326825 Rises=F Damp=F
|
|
DIIS: error= 8.81D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -323.714452950698 IErMin= 3 ErrMin= 8.81D-04
|
|
ErrMax= 8.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.70D-02
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.81D-03
|
|
Coeff-Com: 0.319D+00-0.648D+00 0.133D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.316D+00-0.643D+00 0.133D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=3.52D-04 MaxDP=1.28D-02 DE=-1.46D-02 OVMax= 1.47D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -323.714574051770 Delta-E= -0.000121101072 Rises=F Damp=F
|
|
DIIS: error= 1.63D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -323.714574051770 IErMin= 4 ErrMin= 1.63D-04
|
|
ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 1.76D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
|
|
Coeff-Com: -0.822D-01 0.168D+00-0.450D+00 0.136D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.821D-01 0.168D+00-0.449D+00 0.136D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=9.08D-05 MaxDP=3.56D-03 DE=-1.21D-04 OVMax= 4.02D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -323.714580490976 Delta-E= -0.000006439206 Rises=F Damp=F
|
|
DIIS: error= 2.56D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -323.714580490976 IErMin= 5 ErrMin= 2.56D-05
|
|
ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 7.19D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.110D-01-0.225D-01 0.652D-01-0.265D+00 0.121D+01
|
|
Coeff: 0.110D-01-0.225D-01 0.652D-01-0.265D+00 0.121D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=9.86D-06 MaxDP=2.97D-04 DE=-6.44D-06 OVMax= 6.10D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -323.714580646489 Delta-E= -0.000000155513 Rises=F Damp=F
|
|
DIIS: error= 7.49D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -323.714580646489 IErMin= 6 ErrMin= 7.49D-06
|
|
ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 1.19D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.270D-02 0.552D-02-0.185D-01 0.922D-01-0.620D+00 0.154D+01
|
|
Coeff: -0.270D-02 0.552D-02-0.185D-01 0.922D-01-0.620D+00 0.154D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=2.44D-06 MaxDP=3.79D-05 DE=-1.56D-07 OVMax= 2.02D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -323.714580657907 Delta-E= -0.000000011418 Rises=F Damp=F
|
|
DIIS: error= 8.90D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -323.714580657907 IErMin= 7 ErrMin= 8.90D-07
|
|
ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-12 BMatP= 9.19D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.557D-03-0.114D-02 0.380D-02-0.207D-01 0.154D+00-0.432D+00
|
|
Coeff-Com: 0.130D+01
|
|
Coeff: 0.557D-03-0.114D-02 0.380D-02-0.207D-01 0.154D+00-0.432D+00
|
|
Coeff: 0.130D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=3.23D-07 MaxDP=6.31D-06 DE=-1.14D-08 OVMax= 1.55D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -323.714580657991 Delta-E= -0.000000000084 Rises=F Damp=F
|
|
DIIS: error= 1.28D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -323.714580657991 IErMin= 8 ErrMin= 1.28D-07
|
|
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 8.47D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.160D-03 0.326D-03-0.107D-02 0.584D-02-0.421D-01 0.119D+00
|
|
Coeff-Com: -0.455D+00 0.137D+01
|
|
Coeff: -0.160D-03 0.326D-03-0.107D-02 0.584D-02-0.421D-01 0.119D+00
|
|
Coeff: -0.455D+00 0.137D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=5.95D-08 MaxDP=1.36D-06 DE=-8.37D-11 OVMax= 3.47D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -323.714580657996 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 1.69D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -323.714580657996 IErMin= 9 ErrMin= 1.69D-08
|
|
ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-15 BMatP= 2.57D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.135D-04-0.274D-04 0.820D-04-0.448D-03 0.312D-02-0.932D-02
|
|
Coeff-Com: 0.475D-01-0.288D+00 0.125D+01
|
|
Coeff: 0.135D-04-0.274D-04 0.820D-04-0.448D-03 0.312D-02-0.932D-02
|
|
Coeff: 0.475D-01-0.288D+00 0.125D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=9.26D-09 MaxDP=2.33D-07 DE=-4.77D-12 OVMax= 5.06D-07
|
|
|
|
SCF Done: E(ROHF) = -323.714580658 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.93D-08 -V/T= 1.9999
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.237503954097D+02 PE=-8.222620388422D+02 EE= 1.535594754701D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 08:46:13 2019, MaxMem= 13421772800 cpu: 22.6
|
|
(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= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 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 2.39D-04
|
|
Largest core mixing into a valence orbital is 7.70D-05
|
|
Largest valence mixing into a core orbital is 2.39D-04
|
|
Largest core mixing into a valence orbital is 7.70D-05
|
|
Range of M.O.s used for correlation: 11 100
|
|
NBasis= 100 NAE= 11 NBE= 11 NFC= 10 NFV= 0
|
|
NROrb= 90 NOA= 1 NOB= 1 NVA= 89 NVB= 89
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.64079182D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.64079182D+02
|
|
|
|
Singles contribution to E2= -0.8302673374D-16
|
|
Leave Link 801 at Fri Apr 5 08:46:14 2019, MaxMem= 13421772800 cpu: 11.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 1 LenV= 13421292885
|
|
LASXX= 46404 LTotXX= 46404 LenRXX= 94974
|
|
LTotAB= 48570 MaxLAS= 345510 LenRXY= 0
|
|
NonZer= 141378 LenScr= 720896 LnRSAI= 345510
|
|
LnScr1= 917504 LExtra= 0 Total= 2078884
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
|
(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= 1 LenV= 13421292885
|
|
LASXX= 46404 LTotXX= 46404 LenRXX= 93792
|
|
LTotAB= 47388 MaxLAS= 345510 LenRXY= 0
|
|
NonZer= 140196 LenScr= 720896 LnRSAI= 345510
|
|
LnScr1= 917504 LExtra= 0 Total= 2077702
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
alpha-beta T2 = 0.3384845179D-01 E2= -0.1937288524D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1016783385D+01
|
|
E2 = -0.1937288524D-01 EUMP2 = -0.32373395354324D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.32371458066D+03 E(PMP2)= -0.32373395354D+03
|
|
Leave Link 804 at Fri Apr 5 08:46:14 2019, MaxMem= 13421772800 cpu: 16.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 10 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=14711009.
|
|
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= 5050 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= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.48560650D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.4132545D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0187386122
|
|
E3= -0.42003228D-02 EROMP3= -0.32373815387D+03
|
|
E4(SDQ)= -0.20258759D-02 ROMP4(SDQ)= -0.32374017974D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.18717143E-01 E(Corr)= -323.73329780
|
|
NORM(A)= 0.10155662D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.8583254D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0189999042
|
|
DE(Corr)= -0.22778696E-01 E(CORR)= -323.73735935 Delta=-4.06D-03
|
|
NORM(A)= 0.10161423D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.6485383D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0207328115
|
|
DE(Corr)= -0.22928332E-01 E(CORR)= -323.73750899 Delta=-1.50D-04
|
|
NORM(A)= 0.10203727D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.3435080D-02 conv= 1.00D-05.
|
|
RLE energy= 0.0385405462
|
|
DE(Corr)= -0.23820496E-01 E(CORR)= -323.73840115 Delta=-8.92D-04
|
|
NORM(A)= 0.13196154D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.8827204D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0210793897
|
|
DE(Corr)= 0.15765174E-01 E(CORR)= -323.69881548 Delta= 3.96D-02
|
|
NORM(A)= 0.10215557D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.0520676D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0291328097
|
|
DE(Corr)= -0.24010976E-01 E(CORR)= -323.73859163 Delta=-3.98D-02
|
|
NORM(A)= 0.10543385D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.6285639D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0278204726
|
|
DE(Corr)= -0.28187416E-01 E(CORR)= -323.74276807 Delta=-4.18D-03
|
|
NORM(A)= 0.10474212D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.5282310D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0274496988
|
|
DE(Corr)= -0.27555710E-01 E(CORR)= -323.74213637 Delta= 6.32D-04
|
|
NORM(A)= 0.10455971D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.2020342D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0273860747
|
|
DE(Corr)= -0.27382359E-01 E(CORR)= -323.74196302 Delta= 1.73D-04
|
|
NORM(A)= 0.10452760D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.0427682D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0273190558
|
|
DE(Corr)= -0.27351748E-01 E(CORR)= -323.74193241 Delta= 3.06D-05
|
|
NORM(A)= 0.10449438D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.2769211D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0273190510
|
|
DE(Corr)= -0.27319189E-01 E(CORR)= -323.74189985 Delta= 3.26D-05
|
|
NORM(A)= 0.10449436D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 9.0338834D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0273193248
|
|
DE(Corr)= -0.27319224E-01 E(CORR)= -323.74189988 Delta=-3.49D-08
|
|
NORM(A)= 0.10449447D+01
|
|
CI/CC converged in 12 iterations to DelEn=-3.49D-08 Conv= 1.00D-07 ErrA1= 9.03D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.91D-02
|
|
Time for triples= 0.03 seconds.
|
|
T4(CCSD)= 0.00000000D+00
|
|
T5(CCSD)= 0.00000000D+00
|
|
CCSD(T)= -0.32374189988D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 08:46:20 2019, MaxMem= 13421772800 cpu: 124.4
|
|
(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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (SGG)
|
|
Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG)
|
|
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG)
|
|
(DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
|
|
(PIG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(PHIU) (PHIU) (SGG) (DLTG) (DLTG) (PIG) (PIG)
|
|
(PHIG) (PHIG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU)
|
|
(DLTU) (DLTU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
|
|
(SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU)
|
|
(PIG) (PIG) (DLTG) (DLTG) (PHIU) (PHIU) (SGU)
|
|
(PHIG) (PHIG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
|
|
(PIG) (PIG) (SGU) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -40.46435 -40.46435 -2.78452 -2.78437 -1.50678
|
|
Alpha occ. eigenvalues -- -1.50520 -1.50520 -1.50487 -1.50487 -1.50455
|
|
Alpha occ. eigenvalues -- -0.16729
|
|
Alpha virt. eigenvalues -- 0.00088 0.01137 0.01249 0.01249 0.01956
|
|
Alpha virt. eigenvalues -- 0.02003 0.02003 0.02826 0.03327 0.03733
|
|
Alpha virt. eigenvalues -- 0.03733 0.04594 0.05657 0.05657 0.06878
|
|
Alpha virt. eigenvalues -- 0.07216 0.07216 0.08972 0.08972 0.09308
|
|
Alpha virt. eigenvalues -- 0.09325 0.09325 0.09779 0.10943 0.10943
|
|
Alpha virt. eigenvalues -- 0.11182 0.11182 0.11406 0.14811 0.14811
|
|
Alpha virt. eigenvalues -- 0.17372 0.18501 0.22020 0.22443 0.22443
|
|
Alpha virt. eigenvalues -- 0.23492 0.23492 0.26084 0.26084 0.26336
|
|
Alpha virt. eigenvalues -- 0.26336 0.27824 0.29740 0.29740 0.30019
|
|
Alpha virt. eigenvalues -- 0.30019 0.31296 0.31296 0.31417 0.31417
|
|
Alpha virt. eigenvalues -- 0.32285 0.32788 0.32788 0.34585 0.38639
|
|
Alpha virt. eigenvalues -- 0.38639 0.39521 0.40163 0.40163 0.41049
|
|
Alpha virt. eigenvalues -- 0.52529 0.52529 0.54700 0.57101 0.57101
|
|
Alpha virt. eigenvalues -- 0.57802 0.57802 0.59468 0.60872 0.60872
|
|
Alpha virt. eigenvalues -- 0.65305 0.65305 0.72024 0.72024 0.73381
|
|
Alpha virt. eigenvalues -- 0.73381 0.74530 0.78150 0.78150 0.79741
|
|
Alpha virt. eigenvalues -- 0.79741 0.81751 0.87202 0.87202 0.99325
|
|
Alpha virt. eigenvalues -- 0.99325 1.06603 1.91298 2.39257
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -40.46435 -40.46435 -2.78452 -2.78437 -1.50678
|
|
1 1 Na 1S 0.70693 0.70693 -0.17353 -0.17355 0.00100
|
|
2 2S 0.00062 0.00062 0.58028 0.58026 -0.00478
|
|
3 3S 0.00002 -0.00002 0.00185 0.00246 0.00254
|
|
4 4S 0.00014 0.00014 0.17320 0.17375 0.00149
|
|
5 5S -0.00011 0.00001 -0.00019 0.01239 -0.00168
|
|
6 6S -0.00006 0.00000 -0.00004 0.00707 0.00012
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00003 0.00003 0.00408 0.00411 0.70568
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00004 0.00000 0.00094 0.00276 0.00265
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00005 0.00000 -0.00154 -0.00700 0.00206
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00002 -0.00001 0.00123 -0.00182 0.00012
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00001 0.00000 -0.00055 -0.00150 0.00008
|
|
22 12D 0 0.00001 0.00000 0.00000 -0.00151 0.00100
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00001 0.00081 0.00105 -0.00169
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00001 0.00000 -0.00026 0.00125 -0.00051
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00001 0.00000 -0.00009 0.00078 -0.00013
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.00034 -0.00045 0.00053
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S -0.70693 0.70693 -0.17353 0.17355 0.00100
|
|
52 2S -0.00062 0.00062 0.58028 -0.58026 -0.00478
|
|
53 3S -0.00002 -0.00002 0.00185 -0.00246 0.00254
|
|
54 4S -0.00014 0.00014 0.17320 -0.17375 0.00149
|
|
55 5S 0.00011 0.00001 -0.00019 -0.01239 -0.00168
|
|
56 6S 0.00006 0.00000 -0.00004 -0.00707 0.00012
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00003 -0.00003 -0.00408 0.00411 -0.70568
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ -0.00004 0.00000 -0.00094 0.00276 -0.00265
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00005 0.00000 0.00154 -0.00700 -0.00206
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00002 0.00001 -0.00123 -0.00182 -0.00012
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00001 0.00000 0.00055 -0.00150 -0.00008
|
|
72 12D 0 -0.00001 0.00000 0.00000 0.00151 0.00100
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00001 0.00081 -0.00105 -0.00169
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00001 0.00000 -0.00026 -0.00125 -0.00051
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00001 0.00000 0.00009 0.00078 0.00013
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00034 -0.00045 -0.00053
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
|
|
Eigenvalues -- -1.50520 -1.50520 -1.50487 -1.50487 -1.50455
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00144
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00569
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01613
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00092
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.00074
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00337
|
|
7 7PX 0.70646 0.00000 0.00000 0.70680 0.00000
|
|
8 7PY 0.00000 0.70646 0.70680 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.70731
|
|
10 8PX 0.00179 0.00000 0.00000 0.00079 0.00000
|
|
11 8PY 0.00000 0.00179 0.00079 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00754
|
|
13 9PX 0.00155 0.00000 0.00000 0.00109 0.00000
|
|
14 9PY 0.00000 0.00155 0.00109 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00342
|
|
16 10PX -0.00076 0.00000 0.00000 -0.00159 0.00000
|
|
17 10PY 0.00000 -0.00076 -0.00159 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
19 11PX 0.00028 0.00000 0.00000 0.00078 0.00000
|
|
20 11PY 0.00000 0.00028 0.00078 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00106
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00563
|
|
23 12D+1 0.00131 0.00000 0.00000 0.00235 0.00000
|
|
24 12D-1 0.00000 0.00131 0.00235 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00159
|
|
28 13D+1 -0.00131 0.00000 0.00000 -0.00031 0.00000
|
|
29 13D-1 0.00000 -0.00131 -0.00031 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
33 14D+1 0.00045 0.00000 0.00000 0.00030 0.00000
|
|
34 14D-1 0.00000 0.00045 0.00030 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.00167
|
|
38 15F+1 0.00028 0.00000 0.00000 -0.00079 0.00000
|
|
39 15F-1 0.00000 0.00028 -0.00079 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
45 16F+1 0.00021 0.00000 0.00000 -0.00031 0.00000
|
|
46 16F-1 0.00000 0.00021 -0.00031 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00144
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00569
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 -0.01613
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00092
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00074
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 -0.00337
|
|
57 7PX 0.70646 0.00000 0.00000 -0.70680 0.00000
|
|
58 7PY 0.00000 0.70646 -0.70680 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.70731
|
|
60 8PX 0.00179 0.00000 0.00000 -0.00079 0.00000
|
|
61 8PY 0.00000 0.00179 -0.00079 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00754
|
|
63 9PX 0.00155 0.00000 0.00000 -0.00109 0.00000
|
|
64 9PY 0.00000 0.00155 -0.00109 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00342
|
|
66 10PX -0.00076 0.00000 0.00000 0.00159 0.00000
|
|
67 10PY 0.00000 -0.00076 0.00159 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
69 11PX 0.00028 0.00000 0.00000 -0.00078 0.00000
|
|
70 11PY 0.00000 0.00028 -0.00078 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00106
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00563
|
|
73 12D+1 -0.00131 0.00000 0.00000 0.00235 0.00000
|
|
74 12D-1 0.00000 -0.00131 0.00235 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00159
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78 13D+1 0.00131 0.00000 0.00000 -0.00031 0.00000
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79 13D-1 0.00000 0.00131 -0.00031 0.00000 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00024
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83 14D+1 -0.00045 0.00000 0.00000 0.00030 0.00000
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84 14D-1 0.00000 -0.00045 0.00030 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.00000 0.00000 -0.00167
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88 15F+1 0.00028 0.00000 0.00000 0.00079 0.00000
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89 15F-1 0.00000 0.00028 0.00079 0.00000 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00026
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95 16F+1 0.00021 0.00000 0.00000 0.00031 0.00000
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96 16F-1 0.00000 0.00021 0.00031 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
|
|
(SGG)--O (SGU)--V (SGG)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- -0.16729 0.00088 0.01137 0.01249 0.01249
|
|
1 1 Na 1S 0.02651 -0.01194 -0.00358 0.00000 0.00000
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|
2 2S -0.10934 0.04909 0.01646 0.00000 0.00000
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3 3S 0.33815 -0.14639 0.00179 0.00000 0.00000
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4 4S -0.11172 0.05276 0.01852 0.00000 0.00000
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5 5S 0.25520 -1.33378 -0.71859 0.00000 0.00000
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6 6S 0.00892 1.56769 0.98180 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 -0.02116
|
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8 7PY 0.00000 0.00000 0.00000 -0.02116 0.00000
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9 7PZ 0.03552 0.02848 -0.01594 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00010
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11 8PY 0.00000 0.00000 0.00000 -0.00010 0.00000
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12 8PZ -0.03975 -0.02503 -0.02439 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.18367
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14 9PY 0.00000 0.00000 0.00000 0.18367 0.00000
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15 9PZ -0.03747 0.22574 0.17421 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 -0.35377
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17 10PY 0.00000 0.00000 0.00000 -0.35377 0.00000
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18 10PZ -0.00181 0.32630 -0.95530 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.72178
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20 11PY 0.00000 0.00000 0.00000 0.72178 0.00000
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21 11PZ -0.00249 -0.87394 1.42149 0.00000 0.00000
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22 12D 0 0.00895 0.00741 0.01154 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00396
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24 12D-1 0.00000 0.00000 0.00000 -0.00396 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 -0.00075 -0.05287 -0.05349 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00747
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29 13D-1 0.00000 0.00000 0.00000 0.00747 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 -0.00329 -0.09736 0.26433 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00945
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34 14D-1 0.00000 0.00000 0.00000 0.00945 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 -0.00247 -0.00198 0.00784 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00287
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39 15F-1 0.00000 0.00000 0.00000 0.00287 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00350 0.00907 -0.00090 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00577
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46 16F-1 0.00000 0.00000 0.00000 -0.00577 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 Na 1S 0.02651 0.01194 -0.00358 0.00000 0.00000
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52 2S -0.10934 -0.04909 0.01646 0.00000 0.00000
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53 3S 0.33815 0.14639 0.00179 0.00000 0.00000
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54 4S -0.11172 -0.05276 0.01852 0.00000 0.00000
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55 5S 0.25520 1.33378 -0.71859 0.00000 0.00000
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56 6S 0.00892 -1.56769 0.98180 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 -0.02116
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58 7PY 0.00000 0.00000 0.00000 -0.02116 0.00000
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59 7PZ -0.03552 0.02848 0.01594 0.00000 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.00000 -0.00010
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61 8PY 0.00000 0.00000 0.00000 -0.00010 0.00000
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62 8PZ 0.03975 -0.02503 0.02439 0.00000 0.00000
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63 9PX 0.00000 0.00000 0.00000 0.00000 0.18367
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64 9PY 0.00000 0.00000 0.00000 0.18367 0.00000
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65 9PZ 0.03747 0.22574 -0.17421 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.00000 -0.35377
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|
67 10PY 0.00000 0.00000 0.00000 -0.35377 0.00000
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68 10PZ 0.00181 0.32630 0.95530 0.00000 0.00000
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|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.72178
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70 11PY 0.00000 0.00000 0.00000 0.72178 0.00000
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71 11PZ 0.00249 -0.87394 -1.42149 0.00000 0.00000
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72 12D 0 0.00895 -0.00741 0.01154 0.00000 0.00000
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73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00396
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74 12D-1 0.00000 0.00000 0.00000 0.00396 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 -0.00075 0.05287 -0.05349 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00747
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79 13D-1 0.00000 0.00000 0.00000 -0.00747 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 -0.00329 0.09736 0.26433 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00945
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84 14D-1 0.00000 0.00000 0.00000 -0.00945 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00247 -0.00198 -0.00784 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00287
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89 15F-1 0.00000 0.00000 0.00000 0.00287 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 -0.00350 0.00907 0.00090 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00577
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96 16F-1 0.00000 0.00000 0.00000 -0.00577 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 0.01956 0.02003 0.02003 0.02826 0.03327
|
|
1 1 Na 1S 0.00911 0.00000 0.00000 0.00351 -0.00179
|
|
2 2S -0.04074 0.00000 0.00000 -0.02387 0.01331
|
|
3 3S 0.04288 0.00000 0.00000 -0.16804 0.10090
|
|
4 4S -0.04086 0.00000 0.00000 -0.01909 0.00814
|
|
5 5S -5.01541 0.00000 0.00000 1.22279 9.13250
|
|
6 6S 15.50868 0.00000 0.00000 -0.63210 64.07918
|
|
7 7PX 0.00000 0.00000 -0.00479 0.00000 0.00000
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|
8 7PY 0.00000 -0.00479 0.00000 0.00000 0.00000
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|
9 7PZ -0.02054 0.00000 0.00000 0.00787 0.00586
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|
10 8PX 0.00000 0.00000 0.00137 0.00000 0.00000
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|
11 8PY 0.00000 0.00137 0.00000 0.00000 0.00000
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|
12 8PZ 0.05415 0.00000 0.00000 0.01201 -0.00894
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|
13 9PX 0.00000 0.00000 0.27898 0.00000 0.00000
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|
14 9PY 0.00000 0.27898 0.00000 0.00000 0.00000
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15 9PZ 1.49037 0.00000 0.00000 0.01652 -2.44810
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16 10PX 0.00000 0.00000 -1.80694 0.00000 0.00000
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|
17 10PY 0.00000 -1.80694 0.00000 0.00000 0.00000
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18 10PZ 2.17571 0.00000 0.00000 0.10597 -4.48043
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19 11PX 0.00000 0.00000 3.32501 0.00000 0.00000
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20 11PY 0.00000 3.32501 0.00000 0.00000 0.00000
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|
21 11PZ -5.15653 0.00000 0.00000 1.68532 -14.48304
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22 12D 0 0.02741 0.00000 0.00000 -0.02906 -0.02573
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23 12D+1 0.00000 0.00000 0.01917 0.00000 0.00000
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24 12D-1 0.00000 0.01917 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 -0.22607 0.00000 0.00000 0.13103 0.25544
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28 13D+1 0.00000 0.00000 -0.15264 0.00000 0.00000
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29 13D-1 0.00000 -0.15264 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 -0.36437 0.00000 0.00000 -0.33380 1.02025
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33 14D+1 0.00000 0.00000 0.29241 0.00000 0.00000
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34 14D-1 0.00000 0.29241 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 -0.00467 0.00000 0.00000 -0.00619 0.01908
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38 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
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39 15F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.03333 0.00000 0.00000 -0.01293 -0.08038
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45 16F+1 0.00000 0.00000 0.04313 0.00000 0.00000
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46 16F-1 0.00000 0.04313 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 2 Na 1S -0.00911 0.00000 0.00000 0.00351 0.00179
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|
52 2S 0.04074 0.00000 0.00000 -0.02387 -0.01331
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53 3S -0.04288 0.00000 0.00000 -0.16804 -0.10090
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54 4S 0.04086 0.00000 0.00000 -0.01909 -0.00814
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55 5S 5.01541 0.00000 0.00000 1.22279 -9.13250
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|
56 6S -15.50868 0.00000 0.00000 -0.63210 -64.07918
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|
57 7PX 0.00000 0.00000 0.00479 0.00000 0.00000
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|
58 7PY 0.00000 0.00479 0.00000 0.00000 0.00000
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59 7PZ -0.02054 0.00000 0.00000 -0.00787 0.00586
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60 8PX 0.00000 0.00000 -0.00137 0.00000 0.00000
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|
61 8PY 0.00000 -0.00137 0.00000 0.00000 0.00000
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62 8PZ 0.05415 0.00000 0.00000 -0.01201 -0.00894
|
|
63 9PX 0.00000 0.00000 -0.27898 0.00000 0.00000
|
|
64 9PY 0.00000 -0.27898 0.00000 0.00000 0.00000
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|
65 9PZ 1.49037 0.00000 0.00000 -0.01652 -2.44810
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66 10PX 0.00000 0.00000 1.80694 0.00000 0.00000
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|
67 10PY 0.00000 1.80694 0.00000 0.00000 0.00000
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|
68 10PZ 2.17571 0.00000 0.00000 -0.10597 -4.48043
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69 11PX 0.00000 0.00000 -3.32501 0.00000 0.00000
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70 11PY 0.00000 -3.32501 0.00000 0.00000 0.00000
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71 11PZ -5.15653 0.00000 0.00000 -1.68532 -14.48304
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72 12D 0 -0.02741 0.00000 0.00000 -0.02906 0.02573
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73 12D+1 0.00000 0.00000 0.01917 0.00000 0.00000
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74 12D-1 0.00000 0.01917 0.00000 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.22607 0.00000 0.00000 0.13103 -0.25544
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78 13D+1 0.00000 0.00000 -0.15264 0.00000 0.00000
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79 13D-1 0.00000 -0.15264 0.00000 0.00000 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.36437 0.00000 0.00000 -0.33380 -1.02025
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83 14D+1 0.00000 0.00000 0.29241 0.00000 0.00000
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84 14D-1 0.00000 0.29241 0.00000 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 -0.00467 0.00000 0.00000 0.00619 0.01908
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88 15F+1 0.00000 0.00000 0.00001 0.00000 0.00000
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89 15F-1 0.00000 0.00001 0.00000 0.00000 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.03333 0.00000 0.00000 0.01293 -0.08038
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95 16F+1 0.00000 0.00000 -0.04313 0.00000 0.00000
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96 16F-1 0.00000 -0.04313 0.00000 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.03733 0.03733 0.04594 0.05657 0.05657
|
|
1 1 Na 1S 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00951 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.22371 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00872 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.50629 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.83035 0.00000 0.00000
|
|
7 7PX 0.00000 -0.04557 0.00000 0.00000 -0.02261
|
|
8 7PY -0.04557 0.00000 0.00000 -0.02261 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.03954 0.00000 0.00000
|
|
10 8PX 0.00000 0.10700 0.00000 0.00000 0.04107
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|
11 8PY 0.10700 0.00000 0.00000 0.04107 0.00000
|
|
12 8PZ 0.00000 0.00000 0.15764 0.00000 0.00000
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|
13 9PX 0.00000 -0.16154 0.00000 0.00000 -0.70789
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|
14 9PY -0.16154 0.00000 0.00000 -0.70789 0.00000
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|
15 9PZ 0.00000 0.00000 -0.32687 0.00000 0.00000
|
|
16 10PX 0.00000 1.21972 0.00000 0.00000 4.37103
|
|
17 10PY 1.21972 0.00000 0.00000 4.37103 0.00000
|
|
18 10PZ 0.00000 0.00000 2.87686 0.00000 0.00000
|
|
19 11PX 0.00000 -0.90657 0.00000 0.00000 -3.02863
|
|
20 11PY -0.90657 0.00000 0.00000 -3.02863 0.00000
|
|
21 11PZ 0.00000 0.00000 -1.72886 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.02510 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00612 0.00000 0.00000 -0.03349
|
|
24 12D-1 0.00612 0.00000 0.00000 -0.03349 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.14342 0.00000 0.00000
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|
28 13D+1 0.00000 -0.02743 0.00000 0.00000 0.39848
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|
29 13D-1 -0.02743 0.00000 0.00000 0.39848 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 -0.51921 0.00000 0.00000
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33 14D+1 0.00000 0.07317 0.00000 0.00000 -0.49084
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|
34 14D-1 0.07317 0.00000 0.00000 -0.49084 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 -0.01692 0.00000 0.00000
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38 15F+1 0.00000 -0.00306 0.00000 0.00000 0.00041
|
|
39 15F-1 -0.00306 0.00000 0.00000 0.00041 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F 0 0.00000 0.00000 -0.00157 0.00000 0.00000
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45 16F+1 0.00000 0.00997 0.00000 0.00000 -0.10866
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46 16F-1 0.00997 0.00000 0.00000 -0.10866 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 Na 1S 0.00000 0.00000 -0.00364 0.00000 0.00000
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52 2S 0.00000 0.00000 0.00951 0.00000 0.00000
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53 3S 0.00000 0.00000 -0.22371 0.00000 0.00000
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54 4S 0.00000 0.00000 0.00872 0.00000 0.00000
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55 5S 0.00000 0.00000 1.50629 0.00000 0.00000
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56 6S 0.00000 0.00000 -0.83035 0.00000 0.00000
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57 7PX 0.00000 -0.04557 0.00000 0.00000 0.02261
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58 7PY -0.04557 0.00000 0.00000 0.02261 0.00000
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59 7PZ 0.00000 0.00000 0.03954 0.00000 0.00000
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60 8PX 0.00000 0.10700 0.00000 0.00000 -0.04107
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61 8PY 0.10700 0.00000 0.00000 -0.04107 0.00000
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62 8PZ 0.00000 0.00000 -0.15764 0.00000 0.00000
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63 9PX 0.00000 -0.16154 0.00000 0.00000 0.70789
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64 9PY -0.16154 0.00000 0.00000 0.70789 0.00000
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65 9PZ 0.00000 0.00000 0.32687 0.00000 0.00000
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66 10PX 0.00000 1.21972 0.00000 0.00000 -4.37103
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67 10PY 1.21972 0.00000 0.00000 -4.37103 0.00000
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68 10PZ 0.00000 0.00000 -2.87686 0.00000 0.00000
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69 11PX 0.00000 -0.90657 0.00000 0.00000 3.02863
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70 11PY -0.90657 0.00000 0.00000 3.02863 0.00000
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71 11PZ 0.00000 0.00000 1.72886 0.00000 0.00000
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72 12D 0 0.00000 0.00000 -0.02510 0.00000 0.00000
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73 12D+1 0.00000 -0.00612 0.00000 0.00000 -0.03349
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74 12D-1 -0.00612 0.00000 0.00000 -0.03349 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00000 0.00000 0.14342 0.00000 0.00000
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78 13D+1 0.00000 0.02743 0.00000 0.00000 0.39848
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79 13D-1 0.02743 0.00000 0.00000 0.39848 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 -0.51921 0.00000 0.00000
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83 14D+1 0.00000 -0.07317 0.00000 0.00000 -0.49084
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84 14D-1 -0.07317 0.00000 0.00000 -0.49084 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.01692 0.00000 0.00000
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88 15F+1 0.00000 -0.00306 0.00000 0.00000 -0.00041
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89 15F-1 -0.00306 0.00000 0.00000 -0.00041 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 0.00157 0.00000 0.00000
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95 16F+1 0.00000 0.00997 0.00000 0.00000 0.10866
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96 16F-1 0.00997 0.00000 0.00000 0.10866 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
|
(SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.06878 0.07216 0.07216 0.08972 0.08972
|
|
1 1 Na 1S 0.01426 0.00000 0.00000 0.00000 0.00000
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2 2S -0.05177 0.00000 0.00000 0.00000 0.00000
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3 3S 0.32714 0.00000 0.00000 0.00000 0.00000
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4 4S -0.06670 0.00000 0.00000 0.00000 0.00000
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5 5S 18.84759 0.00000 0.00000 0.00000 0.00000
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6 6S 4.65264 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.02326
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8 7PY 0.00000 0.00000 0.00000 0.02326 0.00000
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9 7PZ -0.02803 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -0.02987
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11 8PY 0.00000 0.00000 0.00000 -0.02987 0.00000
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12 8PZ -0.04895 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.03309
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14 9PY 0.00000 0.00000 0.00000 0.03309 0.00000
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15 9PZ -4.86918 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.49280
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17 10PY 0.00000 0.00000 0.00000 0.49280 0.00000
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18 10PZ -6.38208 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 -0.29119
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20 11PY 0.00000 0.00000 0.00000 -0.29119 0.00000
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21 11PZ 0.54160 0.00000 0.00000 0.00000 0.00000
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22 12D 0 -0.09519 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.09560
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24 12D-1 0.00000 0.00000 0.00000 0.09560 0.00000
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25 12D+2 0.00000 0.00000 0.08513 0.00000 0.00000
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26 12D-2 0.00000 0.08513 0.00000 0.00000 0.00000
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27 13D 0 0.74913 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.25813
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29 13D-1 0.00000 0.00000 0.00000 -0.25813 0.00000
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30 13D+2 0.00000 0.00000 -0.21754 0.00000 0.00000
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31 13D-2 0.00000 -0.21754 0.00000 0.00000 0.00000
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32 14D 0 1.37861 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 1.06748
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34 14D-1 0.00000 0.00000 0.00000 1.06748 0.00000
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35 14D+2 0.00000 0.00000 0.65255 0.00000 0.00000
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36 14D-2 0.00000 0.65255 0.00000 0.00000 0.00000
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37 15F 0 0.02204 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.01966
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39 15F-1 0.00000 0.00000 0.00000 0.01966 0.00000
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40 15F+2 0.00000 0.00000 -0.00976 0.00000 0.00000
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41 15F-2 0.00000 -0.00976 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 -0.12858 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.05558
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46 16F-1 0.00000 0.00000 0.00000 -0.05558 0.00000
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47 16F+2 0.00000 0.00000 0.01476 0.00000 0.00000
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48 16F-2 0.00000 0.01476 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 Na 1S -0.01426 0.00000 0.00000 0.00000 0.00000
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52 2S 0.05177 0.00000 0.00000 0.00000 0.00000
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53 3S -0.32714 0.00000 0.00000 0.00000 0.00000
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54 4S 0.06670 0.00000 0.00000 0.00000 0.00000
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55 5S -18.84759 0.00000 0.00000 0.00000 0.00000
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56 6S -4.65264 0.00000 0.00000 0.00000 0.00000
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|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.02326
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|
58 7PY 0.00000 0.00000 0.00000 0.02326 0.00000
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59 7PZ -0.02803 0.00000 0.00000 0.00000 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.00000 -0.02987
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61 8PY 0.00000 0.00000 0.00000 -0.02987 0.00000
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62 8PZ -0.04895 0.00000 0.00000 0.00000 0.00000
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63 9PX 0.00000 0.00000 0.00000 0.00000 0.03309
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64 9PY 0.00000 0.00000 0.00000 0.03309 0.00000
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65 9PZ -4.86918 0.00000 0.00000 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.00000 0.49280
|
|
67 10PY 0.00000 0.00000 0.00000 0.49280 0.00000
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|
68 10PZ -6.38208 0.00000 0.00000 0.00000 0.00000
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69 11PX 0.00000 0.00000 0.00000 0.00000 -0.29119
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70 11PY 0.00000 0.00000 0.00000 -0.29119 0.00000
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71 11PZ 0.54160 0.00000 0.00000 0.00000 0.00000
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72 12D 0 0.09519 0.00000 0.00000 0.00000 0.00000
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73 12D+1 0.00000 0.00000 0.00000 0.00000 -0.09560
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74 12D-1 0.00000 0.00000 0.00000 -0.09560 0.00000
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75 12D+2 0.00000 0.00000 0.08513 0.00000 0.00000
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76 12D-2 0.00000 0.08513 0.00000 0.00000 0.00000
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77 13D 0 -0.74913 0.00000 0.00000 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.00000 0.25813
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79 13D-1 0.00000 0.00000 0.00000 0.25813 0.00000
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80 13D+2 0.00000 0.00000 -0.21754 0.00000 0.00000
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81 13D-2 0.00000 -0.21754 0.00000 0.00000 0.00000
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82 14D 0 -1.37861 0.00000 0.00000 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00000 -1.06748
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84 14D-1 0.00000 0.00000 0.00000 -1.06748 0.00000
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85 14D+2 0.00000 0.00000 0.65255 0.00000 0.00000
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|
86 14D-2 0.00000 0.65255 0.00000 0.00000 0.00000
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|
87 15F 0 0.02204 0.00000 0.00000 0.00000 0.00000
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|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.01966
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89 15F-1 0.00000 0.00000 0.00000 0.01966 0.00000
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90 15F+2 0.00000 0.00000 0.00976 0.00000 0.00000
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|
91 15F-2 0.00000 0.00976 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.12858 0.00000 0.00000 0.00000 0.00000
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|
95 16F+1 0.00000 0.00000 0.00000 0.00000 -0.05558
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.05558 0.00000
|
|
97 16F+2 0.00000 0.00000 -0.01476 0.00000 0.00000
|
|
98 16F-2 0.00000 -0.01476 0.00000 0.00000 0.00000
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|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGG)--V (DLTU)-- (DLTU)-- (SGU)--V (PIG)--V
|
|
Eigenvalues -- 0.09308 0.09325 0.09325 0.09779 0.10943
|
|
1 1 Na 1S -0.00570 0.00000 0.00000 -0.00045 0.00000
|
|
2 2S 0.05100 0.00000 0.00000 0.01720 0.00000
|
|
3 3S 0.59482 0.00000 0.00000 0.28872 0.00000
|
|
4 4S 0.04454 0.00000 0.00000 -0.00118 0.00000
|
|
5 5S 2.33195 0.00000 0.00000 17.36081 0.00000
|
|
6 6S -1.23953 0.00000 0.00000 34.38541 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.03137
|
|
9 7PZ 0.00858 0.00000 0.00000 -0.00923 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.07318
|
|
12 8PZ -0.10737 0.00000 0.00000 0.07666 0.00000
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.97507
|
|
15 9PZ 0.08141 0.00000 0.00000 -4.96957 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 8.19416
|
|
18 10PZ 3.58105 0.00000 0.00000 -5.20030 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -2.57056
|
|
21 11PZ -0.10856 0.00000 0.00000 -7.41892 0.00000
|
|
22 12D 0 -0.06132 0.00000 0.00000 -0.00027 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.05817
|
|
25 12D+2 0.00000 0.00000 0.08987 0.00000 0.00000
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|
26 12D-2 0.00000 0.08987 0.00000 0.00000 0.00000
|
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27 13D 0 0.11953 0.00000 0.00000 0.35469 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.10581
|
|
30 13D+2 0.00000 0.00000 -0.29074 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.29074 0.00000 0.00000 0.00000
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|
32 14D 0 -2.44205 0.00000 0.00000 2.69559 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -3.61057
|
|
35 14D+2 0.00000 0.00000 1.46868 0.00000 0.00000
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|
36 14D-2 0.00000 1.46868 0.00000 0.00000 0.00000
|
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37 15F 0 -0.03618 0.00000 0.00000 0.03315 0.00000
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|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.05137
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40 15F+2 0.00000 0.00000 0.02237 0.00000 0.00000
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41 15F-2 0.00000 0.02237 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.14357 0.00000 0.00000 -0.12770 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.15238
|
|
47 16F+2 0.00000 0.00000 -0.04373 0.00000 0.00000
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|
48 16F-2 0.00000 -0.04373 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S -0.00570 0.00000 0.00000 0.00045 0.00000
|
|
52 2S 0.05100 0.00000 0.00000 -0.01720 0.00000
|
|
53 3S 0.59482 0.00000 0.00000 -0.28872 0.00000
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|
54 4S 0.04454 0.00000 0.00000 0.00118 0.00000
|
|
55 5S 2.33195 0.00000 0.00000 -17.36081 0.00000
|
|
56 6S -1.23953 0.00000 0.00000 -34.38541 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 7PY 0.00000 0.00000 0.00000 0.00000 -0.03137
|
|
59 7PZ -0.00858 0.00000 0.00000 -0.00923 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.07318
|
|
62 8PZ 0.10737 0.00000 0.00000 0.07666 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 -0.97507
|
|
65 9PZ -0.08141 0.00000 0.00000 -4.96957 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 -8.19416
|
|
68 10PZ -3.58105 0.00000 0.00000 -5.20030 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 2.57056
|
|
71 11PZ 0.10856 0.00000 0.00000 -7.41892 0.00000
|
|
72 12D 0 -0.06132 0.00000 0.00000 0.00027 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 -0.05817
|
|
75 12D+2 0.00000 0.00000 -0.08987 0.00000 0.00000
|
|
76 12D-2 0.00000 -0.08987 0.00000 0.00000 0.00000
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77 13D 0 0.11953 0.00000 0.00000 -0.35469 0.00000
|
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78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.10581
|
|
80 13D+2 0.00000 0.00000 0.29074 0.00000 0.00000
|
|
81 13D-2 0.00000 0.29074 0.00000 0.00000 0.00000
|
|
82 14D 0 -2.44205 0.00000 0.00000 -2.69559 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 -3.61057
|
|
85 14D+2 0.00000 0.00000 -1.46868 0.00000 0.00000
|
|
86 14D-2 0.00000 -1.46868 0.00000 0.00000 0.00000
|
|
87 15F 0 0.03618 0.00000 0.00000 0.03315 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.05137
|
|
90 15F+2 0.00000 0.00000 0.02237 0.00000 0.00000
|
|
91 15F-2 0.00000 0.02237 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.14357 0.00000 0.00000 -0.12770 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 -0.15238
|
|
97 16F+2 0.00000 0.00000 -0.04373 0.00000 0.00000
|
|
98 16F-2 0.00000 -0.04373 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(PIG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
|
Eigenvalues -- 0.10943 0.11182 0.11182 0.11406 0.14811
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00787 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01899 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.39034 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.03853 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.09130 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.13343 0.00000
|
|
7 7PX 0.03137 0.06590 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.06590 0.00000 -0.05774
|
|
9 7PZ 0.00000 0.00000 0.00000 0.08465 0.00000
|
|
10 8PX -0.07318 0.11179 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.11179 0.00000 -0.06626
|
|
12 8PZ 0.00000 0.00000 0.00000 0.07224 0.00000
|
|
13 9PX 0.97507 -1.44413 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -1.44413 0.00000 5.26611
|
|
15 9PZ 0.00000 0.00000 0.00000 -1.25565 0.00000
|
|
16 10PX 8.19416 1.61136 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 1.61136 0.00000 2.20599
|
|
18 10PZ 0.00000 0.00000 0.00000 2.65422 0.00000
|
|
19 11PX -2.57056 -0.68519 0.00000 0.00000 0.00000
|
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20 11PY 0.00000 0.00000 -0.68519 0.00000 0.39667
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29 13D-1 0.00000 0.00000 0.01277 0.00000 -1.29541
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 Na 1S 0.00000 0.00000 0.00000 0.00787 0.00000
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52 2S 0.00000 0.00000 0.00000 -0.01899 0.00000
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53 3S 0.00000 0.00000 0.00000 0.39034 0.00000
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54 4S 0.00000 0.00000 0.00000 -0.03853 0.00000
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55 5S 0.00000 0.00000 0.00000 -0.09130 0.00000
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56 6S 0.00000 0.00000 0.00000 -0.13343 0.00000
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57 7PX -0.03137 0.06590 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.06590 0.00000 0.05774
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68 10PZ 0.00000 0.00000 0.00000 -2.65422 0.00000
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70 11PY 0.00000 0.00000 -0.68519 0.00000 -0.39667
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 14D+1 -3.61057 0.33024 0.00000 0.00000 0.00000
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84 14D-1 0.00000 0.00000 0.33024 0.00000 -3.01346
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.00000 0.01886 0.00000
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88 15F+1 0.05137 -0.02549 0.00000 0.00000 0.00000
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89 15F-1 0.00000 0.00000 -0.02549 0.00000 0.09549
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 0.00000 -0.02729 0.00000
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95 16F+1 -0.15238 0.06053 0.00000 0.00000 0.00000
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96 16F-1 0.00000 0.00000 0.06053 0.00000 -0.72003
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
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(PIG)--V (SGU)--V (SGG)--V (SGU)--V (DLTG)--
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Eigenvalues -- 0.14811 0.17372 0.18501 0.22020 0.22443
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1 1 Na 1S 0.00000 -0.01320 0.04272 0.02021 0.00000
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2 2S 0.00000 0.08546 0.01064 -0.05233 0.00000
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3 3S 0.00000 0.49048 5.20185 0.99621 0.00000
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4 4S 0.00000 0.07090 -0.08577 -0.09112 0.00000
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5 5S 0.00000 38.69599 -1.66484 11.60554 0.00000
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6 6S 0.00000 7.61186 -0.42392 18.06794 0.00000
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7 7PX -0.05774 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.02967 -0.05808 0.03292 0.00000
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10 8PX -0.06626 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 -0.23831 -0.87589 0.33695 0.00000
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13 9PX 5.26611 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 2.20599 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 -8.12992 3.00266 -2.29610 0.00000
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19 11PX 0.39667 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 -0.41707 -0.32493 -4.11816 0.00000
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22 12D 0 0.00000 -0.20763 0.19895 0.00344 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.18802
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 1.91105 -0.97763 -0.41623 0.00000
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28 13D+1 -1.29541 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 1.02495
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 2.98125 -2.65143 1.92423 0.00000
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33 14D+1 -3.01346 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.49425
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.03895 -0.02207 0.07828 0.00000
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38 15F+1 -0.09549 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00729
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 -0.30675 0.64224 -0.24275 0.00000
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45 16F+1 0.72003 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.02917
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 Na 1S 0.00000 0.01320 0.04272 -0.02021 0.00000
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52 2S 0.00000 -0.08546 0.01064 0.05233 0.00000
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53 3S 0.00000 -0.49048 5.20185 -0.99621 0.00000
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54 4S 0.00000 -0.07090 -0.08577 0.09112 0.00000
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55 5S 0.00000 -38.69599 -1.66484 -11.60554 0.00000
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56 6S 0.00000 -7.61186 -0.42392 -18.06794 0.00000
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57 7PX 0.05774 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.02967 0.05808 0.03292 0.00000
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60 8PX 0.06626 0.00000 0.00000 0.00000 0.00000
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61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8PZ 0.00000 -0.23831 0.87589 0.33695 0.00000
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63 9PX -5.26611 0.00000 0.00000 0.00000 0.00000
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64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10PX -2.20599 0.00000 0.00000 0.00000 0.00000
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67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10PZ 0.00000 -8.12992 -3.00266 -2.29610 0.00000
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69 11PX -0.39667 0.00000 0.00000 0.00000 0.00000
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70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11PZ 0.00000 -0.41707 0.32493 -4.11816 0.00000
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72 12D 0 0.00000 0.20763 0.19895 -0.00344 0.00000
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73 12D+1 0.09945 0.00000 0.00000 0.00000 0.00000
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74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 -0.18802
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 13D+1 -1.29541 0.00000 0.00000 0.00000 0.00000
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79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 1.02495
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 -2.98125 -2.65143 -1.92423 0.00000
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83 14D+1 -3.01346 0.00000 0.00000 0.00000 0.00000
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84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 -0.49425
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.03895 0.02207 0.07828 0.00000
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88 15F+1 0.09549 0.00000 0.00000 0.00000 0.00000
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89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 -0.00729
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 -0.30675 -0.64224 -0.24275 0.00000
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95 16F+1 -0.72003 0.00000 0.00000 0.00000 0.00000
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96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 -0.02917
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
|
|
(DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 0.22443 0.23492 0.23492 0.26084 0.26084
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|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.01652 0.00000 0.00000
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8 7PY 0.00000 0.01652 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 -0.15148 0.00000 0.00000
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11 8PY 0.00000 -0.15148 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.20882 0.00000 0.00000
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14 9PY 0.00000 0.20882 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 -0.35777 0.00000 0.00000
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17 10PY 0.00000 -0.35777 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.17397 0.00000 0.00000
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20 11PY 0.00000 0.17397 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 -0.14658 0.00000 0.00000
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24 12D-1 0.00000 -0.14658 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.18568
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26 12D-2 -0.18802 0.00000 0.00000 -0.18568 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.98276 0.00000 0.00000
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29 13D-1 0.00000 0.98276 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 1.06744
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31 13D-2 1.02495 0.00000 0.00000 1.06744 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 -0.77566 0.00000 0.00000
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34 14D-1 0.00000 -0.77566 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.96571
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36 14D-2 -0.49425 0.00000 0.00000 -0.96571 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 -0.07101 0.00000 0.00000
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39 15F-1 0.00000 -0.07101 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.09453
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41 15F-2 0.00729 0.00000 0.00000 -0.09453 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.32063 0.00000 0.00000
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46 16F-1 0.00000 0.32063 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.42413
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48 16F-2 0.02917 0.00000 0.00000 0.42413 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.01652 0.00000 0.00000
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58 7PY 0.00000 0.01652 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PX 0.00000 0.00000 -0.15148 0.00000 0.00000
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61 8PY 0.00000 -0.15148 0.00000 0.00000 0.00000
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62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PX 0.00000 0.00000 0.20882 0.00000 0.00000
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64 9PY 0.00000 0.20882 0.00000 0.00000 0.00000
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65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10PX 0.00000 0.00000 -0.35777 0.00000 0.00000
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67 10PY 0.00000 -0.35777 0.00000 0.00000 0.00000
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68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11PX 0.00000 0.00000 0.17397 0.00000 0.00000
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70 11PY 0.00000 0.17397 0.00000 0.00000 0.00000
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71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D-1 0.00000 0.14658 0.00000 0.00000 0.00000
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76 12D-2 -0.18802 0.00000 0.00000 0.18568 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 -1.06744
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81 13D-2 1.02495 0.00000 0.00000 -1.06744 0.00000
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82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.77566 0.00000 0.00000
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84 14D-1 0.00000 0.77566 0.00000 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.96571
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86 14D-2 -0.49425 0.00000 0.00000 0.96571 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 -0.09453
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91 15F-2 -0.00729 0.00000 0.00000 -0.09453 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-1 0.00000 0.32063 0.00000 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.42413
|
|
98 16F-2 -0.02917 0.00000 0.00000 0.42413 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(PHIU)-- (PHIU)-- (SGG)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.26336 0.26336 0.27824 0.29740 0.29740
|
|
1 1 Na 1S 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00325 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.27683 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.03162 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.86485 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.46689 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.07337 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.39429 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.66329 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.86821 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.33824 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.16250 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.04434
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.04434 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.95836 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.31147
|
|
31 13D-2 0.00000 0.00000 0.00000 0.31147 0.00000
|
|
32 14D 0 0.00000 0.00000 1.28711 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.07741
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.07741 0.00000
|
|
37 15F 0 0.00000 0.00000 0.11531 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.24986
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.24986 0.00000
|
|
42 15F+3 -0.23418 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.23418 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.47785 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.82701
|
|
48 16F-2 0.00000 0.00000 0.00000 0.82701 0.00000
|
|
49 16F+3 0.76702 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.76702 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00325 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -0.27683 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 -0.03162 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -0.86485 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.46689 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.07337 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 -0.39429 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.66329 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.86821 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.33824 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.16250 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 -0.04434
|
|
76 12D-2 0.00000 0.00000 0.00000 -0.04434 0.00000
|
|
77 13D 0 0.00000 0.00000 -0.95836 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.31147
|
|
81 13D-2 0.00000 0.00000 0.00000 0.31147 0.00000
|
|
82 14D 0 0.00000 0.00000 1.28711 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 -0.07741
|
|
86 14D-2 0.00000 0.00000 0.00000 -0.07741 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.11531 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.24986
|
|
91 15F-2 0.00000 0.00000 0.00000 0.24986 0.00000
|
|
92 15F+3 -0.23418 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 -0.23418 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.47785 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 -0.82701
|
|
98 16F-2 0.00000 0.00000 0.00000 -0.82701 0.00000
|
|
99 16F+3 0.76702 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.76702 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(PIG)--V (PIG)--V (PHIG)-- (PHIG)-- (PIG)--V
|
|
Eigenvalues -- 0.30019 0.30019 0.31296 0.31296 0.31417
|
|
1 1 Na 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.07823 0.00000 0.00000 0.00000
|
|
8 7PY 0.07823 0.00000 0.00000 0.00000 0.07764
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.34694 0.00000 0.00000 0.00000
|
|
11 8PY -0.34694 0.00000 0.00000 0.00000 -0.12416
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 4.90453 0.00000 0.00000 0.00000
|
|
14 9PY 4.90453 0.00000 0.00000 0.00000 6.15081
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -3.59754 0.00000 0.00000 0.00000
|
|
17 10PY -3.59754 0.00000 0.00000 0.00000 2.15889
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 1.47527 0.00000 0.00000 0.00000
|
|
20 11PY 1.47527 0.00000 0.00000 0.00000 -0.00471
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.29402 0.00000 0.00000 0.00000
|
|
24 12D-1 0.29402 0.00000 0.00000 0.00000 0.06916
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -3.55408 0.00000 0.00000 0.00000
|
|
29 13D-1 -3.55408 0.00000 0.00000 0.00000 -2.38780
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.59583 0.00000 0.00000 0.00000
|
|
34 14D-1 0.59583 0.00000 0.00000 0.00000 -2.68536
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00651 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00651 0.00000 0.00000 0.00000 -0.26808
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.27636 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 -0.27636 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.80741 0.00000 0.00000 0.00000
|
|
46 16F-1 0.80741 0.00000 0.00000 0.00000 1.95553
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 1.07757 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 1.07757 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 -0.07823 0.00000 0.00000 0.00000
|
|
58 7PY -0.07823 0.00000 0.00000 0.00000 -0.07764
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.34694 0.00000 0.00000 0.00000
|
|
61 8PY 0.34694 0.00000 0.00000 0.00000 0.12416
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 -4.90453 0.00000 0.00000 0.00000
|
|
64 9PY -4.90453 0.00000 0.00000 0.00000 -6.15081
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 3.59754 0.00000 0.00000 0.00000
|
|
67 10PY 3.59754 0.00000 0.00000 0.00000 -2.15889
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 -1.47527 0.00000 0.00000 0.00000
|
|
70 11PY -1.47527 0.00000 0.00000 0.00000 0.00471
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.29402 0.00000 0.00000 0.00000
|
|
74 12D-1 0.29402 0.00000 0.00000 0.00000 0.06916
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 -3.55408 0.00000 0.00000 0.00000
|
|
79 13D-1 -3.55408 0.00000 0.00000 0.00000 -2.38780
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.59583 0.00000 0.00000 0.00000
|
|
84 14D-1 0.59583 0.00000 0.00000 0.00000 -2.68536
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 -0.00651 0.00000 0.00000 0.00000
|
|
89 15F-1 -0.00651 0.00000 0.00000 0.00000 0.26808
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.27636 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.27636 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 -0.80741 0.00000 0.00000 0.00000
|
|
96 16F-1 -0.80741 0.00000 0.00000 0.00000 -1.95553
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 -1.07757 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 -1.07757 0.00000
|
|
61 62 63 64 65
|
|
(PIG)--V (SGG)--V (PIU)--V (PIU)--V (SGU)--V
|
|
Eigenvalues -- 0.31417 0.32285 0.32788 0.32788 0.34585
|
|
1 1 Na 1S 0.00000 -0.00182 0.00000 0.00000 0.02218
|
|
2 2S 0.00000 0.02951 0.00000 0.00000 -0.05066
|
|
3 3S 0.00000 0.73172 0.00000 0.00000 0.91758
|
|
4 4S 0.00000 0.06167 0.00000 0.00000 -0.18263
|
|
5 5S 0.00000 -0.89403 0.00000 0.00000 18.43961
|
|
6 6S 0.00000 0.29304 0.00000 0.00000 -1.47823
|
|
7 7PX 0.07764 0.00000 0.00000 0.12087 0.00000
|
|
8 7PY 0.00000 0.00000 0.12087 0.00000 0.00000
|
|
9 7PZ 0.00000 0.11292 0.00000 0.00000 -0.00320
|
|
10 8PX -0.12416 0.00000 0.00000 -0.81362 0.00000
|
|
11 8PY 0.00000 0.00000 -0.81362 0.00000 0.00000
|
|
12 8PZ 0.00000 -1.44568 0.00000 0.00000 0.42370
|
|
13 9PX 6.15081 0.00000 0.00000 1.43753 0.00000
|
|
14 9PY 0.00000 0.00000 1.43753 0.00000 0.00000
|
|
15 9PZ 0.00000 2.21592 0.00000 0.00000 -8.55038
|
|
16 10PX 2.15889 0.00000 0.00000 -0.96121 0.00000
|
|
17 10PY 0.00000 0.00000 -0.96121 0.00000 0.00000
|
|
18 10PZ 0.00000 -1.97020 0.00000 0.00000 -2.72014
|
|
19 11PX -0.00471 0.00000 0.00000 0.34585 0.00000
|
|
20 11PY 0.00000 0.00000 0.34585 0.00000 0.00000
|
|
21 11PZ 0.00000 0.78550 0.00000 0.00000 0.73904
|
|
22 12D 0 0.00000 0.12512 0.00000 0.00000 -0.06305
|
|
23 12D+1 0.06916 0.00000 0.00000 -0.03607 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.03607 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.83002 0.00000 0.00000 1.13397
|
|
28 13D+1 -2.38780 0.00000 0.00000 -0.02262 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.02262 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.36762 0.00000 0.00000 0.99341
|
|
33 14D+1 -2.68536 0.00000 0.00000 0.31916 0.00000
|
|
34 14D-1 0.00000 0.00000 0.31916 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.15053 0.00000 0.00000 -0.28955
|
|
38 15F+1 -0.26808 0.00000 0.00000 0.16521 0.00000
|
|
39 15F-1 0.00000 0.00000 0.16521 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.15442 0.00000 0.00000 1.08344
|
|
45 16F+1 1.95553 0.00000 0.00000 -0.71590 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.71590 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 -0.00182 0.00000 0.00000 -0.02218
|
|
52 2S 0.00000 0.02951 0.00000 0.00000 0.05066
|
|
53 3S 0.00000 0.73172 0.00000 0.00000 -0.91758
|
|
54 4S 0.00000 0.06167 0.00000 0.00000 0.18263
|
|
55 5S 0.00000 -0.89403 0.00000 0.00000 -18.43961
|
|
56 6S 0.00000 0.29304 0.00000 0.00000 1.47823
|
|
57 7PX -0.07764 0.00000 0.00000 0.12087 0.00000
|
|
58 7PY 0.00000 0.00000 0.12087 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.11292 0.00000 0.00000 -0.00320
|
|
60 8PX 0.12416 0.00000 0.00000 -0.81362 0.00000
|
|
61 8PY 0.00000 0.00000 -0.81362 0.00000 0.00000
|
|
62 8PZ 0.00000 1.44568 0.00000 0.00000 0.42370
|
|
63 9PX -6.15081 0.00000 0.00000 1.43753 0.00000
|
|
64 9PY 0.00000 0.00000 1.43753 0.00000 0.00000
|
|
65 9PZ 0.00000 -2.21592 0.00000 0.00000 -8.55038
|
|
66 10PX -2.15889 0.00000 0.00000 -0.96121 0.00000
|
|
67 10PY 0.00000 0.00000 -0.96121 0.00000 0.00000
|
|
68 10PZ 0.00000 1.97020 0.00000 0.00000 -2.72014
|
|
69 11PX 0.00471 0.00000 0.00000 0.34585 0.00000
|
|
70 11PY 0.00000 0.00000 0.34585 0.00000 0.00000
|
|
71 11PZ 0.00000 -0.78550 0.00000 0.00000 0.73904
|
|
72 12D 0 0.00000 0.12512 0.00000 0.00000 0.06305
|
|
73 12D+1 0.06916 0.00000 0.00000 0.03607 0.00000
|
|
74 12D-1 0.00000 0.00000 0.03607 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.83002 0.00000 0.00000 -1.13397
|
|
78 13D+1 -2.38780 0.00000 0.00000 0.02262 0.00000
|
|
79 13D-1 0.00000 0.00000 0.02262 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.36762 0.00000 0.00000 -0.99341
|
|
83 14D+1 -2.68536 0.00000 0.00000 -0.31916 0.00000
|
|
84 14D-1 0.00000 0.00000 -0.31916 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.15053 0.00000 0.00000 -0.28955
|
|
88 15F+1 0.26808 0.00000 0.00000 0.16521 0.00000
|
|
89 15F-1 0.00000 0.00000 0.16521 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.15442 0.00000 0.00000 1.08344
|
|
95 16F+1 -1.95553 0.00000 0.00000 -0.71590 0.00000
|
|
96 16F-1 0.00000 0.00000 -0.71590 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(DLTU)-- (DLTU)-- (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.38639 0.38639 0.39521 0.40163 0.40163
|
|
1 1 Na 1S 0.00000 0.00000 0.03687 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02715 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 5.06697 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.06030 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 34.54026 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 12.37080 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.06917
|
|
8 7PY 0.00000 0.00000 0.00000 -0.06917 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.11323 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 1.29834
|
|
11 8PY 0.00000 0.00000 0.00000 1.29834 0.00000
|
|
12 8PZ 0.00000 0.00000 0.31789 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.83889
|
|
14 9PY 0.00000 0.00000 0.00000 -0.83889 0.00000
|
|
15 9PZ 0.00000 0.00000 -16.63896 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.43577
|
|
17 10PY 0.00000 0.00000 0.00000 0.43577 0.00000
|
|
18 10PZ 0.00000 0.00000 -5.79357 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.17178
|
|
20 11PY 0.00000 0.00000 0.00000 -0.17178 0.00000
|
|
21 11PZ 0.00000 0.00000 -2.15326 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.21055 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00252
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.00252 0.00000
|
|
25 12D+2 0.00000 0.14413 0.00000 0.00000 0.00000
|
|
26 12D-2 0.14413 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 2.96756 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.15913
|
|
29 13D-1 0.00000 0.00000 0.00000 0.15913 0.00000
|
|
30 13D+2 0.00000 -1.47567 0.00000 0.00000 0.00000
|
|
31 13D-2 -1.47567 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 3.06794 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.28638
|
|
34 14D-1 0.00000 0.00000 0.00000 0.28638 0.00000
|
|
35 14D+2 0.00000 -0.18780 0.00000 0.00000 0.00000
|
|
36 14D-2 -0.18780 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.31034 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.24253
|
|
39 15F-1 0.00000 0.00000 0.00000 0.24253 0.00000
|
|
40 15F+2 0.00000 -0.33490 0.00000 0.00000 0.00000
|
|
41 15F-2 -0.33490 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -1.28244 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -1.12852
|
|
46 16F-1 0.00000 0.00000 0.00000 -1.12852 0.00000
|
|
47 16F+2 0.00000 1.84461 0.00000 0.00000 0.00000
|
|
48 16F-2 1.84461 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 -0.03687 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 -0.02715 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -5.06697 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.06030 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -34.54026 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -12.37080 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.06917
|
|
58 7PY 0.00000 0.00000 0.00000 -0.06917 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.11323 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 1.29834
|
|
61 8PY 0.00000 0.00000 0.00000 1.29834 0.00000
|
|
62 8PZ 0.00000 0.00000 0.31789 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 -0.83889
|
|
64 9PY 0.00000 0.00000 0.00000 -0.83889 0.00000
|
|
65 9PZ 0.00000 0.00000 -16.63896 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.43577
|
|
67 10PY 0.00000 0.00000 0.00000 0.43577 0.00000
|
|
68 10PZ 0.00000 0.00000 -5.79357 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 -0.17178
|
|
70 11PY 0.00000 0.00000 0.00000 -0.17178 0.00000
|
|
71 11PZ 0.00000 0.00000 -2.15326 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.21055 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00252
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00252 0.00000
|
|
75 12D+2 0.00000 -0.14413 0.00000 0.00000 0.00000
|
|
76 12D-2 -0.14413 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 -2.96756 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 -0.15913
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.15913 0.00000
|
|
80 13D+2 0.00000 1.47567 0.00000 0.00000 0.00000
|
|
81 13D-2 1.47567 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 -3.06794 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 -0.28638
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.28638 0.00000
|
|
85 14D+2 0.00000 0.18780 0.00000 0.00000 0.00000
|
|
86 14D-2 0.18780 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.31034 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.24253
|
|
89 15F-1 0.00000 0.00000 0.00000 0.24253 0.00000
|
|
90 15F+2 0.00000 -0.33490 0.00000 0.00000 0.00000
|
|
91 15F-2 -0.33490 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -1.28244 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 -1.12852
|
|
96 16F-1 0.00000 0.00000 0.00000 -1.12852 0.00000
|
|
97 16F+2 0.00000 1.84461 0.00000 0.00000 0.00000
|
|
98 16F-2 1.84461 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V
|
|
Eigenvalues -- 0.41049 0.52529 0.52529 0.54700 0.57101
|
|
1 1 Na 1S 0.01929 0.00000 0.00000 0.04867 0.00000
|
|
2 2S 0.20054 0.00000 0.00000 -0.04617 0.00000
|
|
3 3S 7.78495 0.00000 0.00000 5.41840 0.00000
|
|
4 4S 0.23165 0.00000 0.00000 -0.05106 0.00000
|
|
5 5S -3.59509 0.00000 0.00000 18.24964 0.00000
|
|
6 6S -0.12083 0.00000 0.00000 -1.91502 0.00000
|
|
7 7PX 0.00000 0.00000 -0.11055 0.00000 -0.00758
|
|
8 7PY 0.00000 -0.11055 0.00000 0.00000 0.00000
|
|
9 7PZ -0.10640 0.00000 0.00000 0.06868 0.00000
|
|
10 8PX 0.00000 0.00000 2.05343 0.00000 -0.31921
|
|
11 8PY 0.00000 2.05343 0.00000 0.00000 0.00000
|
|
12 8PZ -2.45275 0.00000 0.00000 -1.87633 0.00000
|
|
13 9PX 0.00000 0.00000 6.71341 0.00000 0.00287
|
|
14 9PY 0.00000 6.71341 0.00000 0.00000 0.00000
|
|
15 9PZ 5.42055 0.00000 0.00000 -9.41449 0.00000
|
|
16 10PX 0.00000 0.00000 -0.67698 0.00000 0.17506
|
|
17 10PY 0.00000 -0.67698 0.00000 0.00000 0.00000
|
|
18 10PZ 1.64357 0.00000 0.00000 -2.89168 0.00000
|
|
19 11PX 0.00000 0.00000 0.50224 0.00000 -0.08234
|
|
20 11PY 0.00000 0.50224 0.00000 0.00000 0.00000
|
|
21 11PZ -0.02735 0.00000 0.00000 0.94564 0.00000
|
|
22 12D 0 0.42089 0.00000 0.00000 -1.05056 0.00000
|
|
23 12D+1 0.00000 0.00000 0.39379 0.00000 1.27751
|
|
24 12D-1 0.00000 0.39379 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -3.22801 0.00000 0.00000 3.69739 0.00000
|
|
28 13D+1 0.00000 0.00000 -5.98738 0.00000 -1.27337
|
|
29 13D-1 0.00000 -5.98738 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -2.25157 0.00000 0.00000 1.01052 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.81644 0.00000 0.35424
|
|
34 14D-1 0.00000 -0.81644 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.12823 0.00000 0.00000 0.30558 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.28717 0.00000 -0.06597
|
|
39 15F-1 0.00000 -0.28717 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 2.05258 0.00000 0.00000 -1.09244 0.00000
|
|
45 16F+1 0.00000 0.00000 2.65896 0.00000 0.41511
|
|
46 16F-1 0.00000 2.65896 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.01929 0.00000 0.00000 -0.04867 0.00000
|
|
52 2S 0.20054 0.00000 0.00000 0.04617 0.00000
|
|
53 3S 7.78495 0.00000 0.00000 -5.41840 0.00000
|
|
54 4S 0.23165 0.00000 0.00000 0.05106 0.00000
|
|
55 5S -3.59509 0.00000 0.00000 -18.24964 0.00000
|
|
56 6S -0.12083 0.00000 0.00000 1.91502 0.00000
|
|
57 7PX 0.00000 0.00000 0.11055 0.00000 -0.00758
|
|
58 7PY 0.00000 0.11055 0.00000 0.00000 0.00000
|
|
59 7PZ 0.10640 0.00000 0.00000 0.06868 0.00000
|
|
60 8PX 0.00000 0.00000 -2.05343 0.00000 -0.31921
|
|
61 8PY 0.00000 -2.05343 0.00000 0.00000 0.00000
|
|
62 8PZ 2.45275 0.00000 0.00000 -1.87633 0.00000
|
|
63 9PX 0.00000 0.00000 -6.71341 0.00000 0.00287
|
|
64 9PY 0.00000 -6.71341 0.00000 0.00000 0.00000
|
|
65 9PZ -5.42055 0.00000 0.00000 -9.41449 0.00000
|
|
66 10PX 0.00000 0.00000 0.67698 0.00000 0.17506
|
|
67 10PY 0.00000 0.67698 0.00000 0.00000 0.00000
|
|
68 10PZ -1.64357 0.00000 0.00000 -2.89168 0.00000
|
|
69 11PX 0.00000 0.00000 -0.50224 0.00000 -0.08234
|
|
70 11PY 0.00000 -0.50224 0.00000 0.00000 0.00000
|
|
71 11PZ 0.02735 0.00000 0.00000 0.94564 0.00000
|
|
72 12D 0 0.42089 0.00000 0.00000 1.05056 0.00000
|
|
73 12D+1 0.00000 0.00000 0.39379 0.00000 -1.27751
|
|
74 12D-1 0.00000 0.39379 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -3.22801 0.00000 0.00000 -3.69739 0.00000
|
|
78 13D+1 0.00000 0.00000 -5.98738 0.00000 1.27337
|
|
79 13D-1 0.00000 -5.98738 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -2.25157 0.00000 0.00000 -1.01052 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.81644 0.00000 -0.35424
|
|
84 14D-1 0.00000 -0.81644 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.12823 0.00000 0.00000 0.30558 0.00000
|
|
88 15F+1 0.00000 0.00000 0.28717 0.00000 -0.06597
|
|
89 15F-1 0.00000 0.28717 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -2.05258 0.00000 0.00000 -1.09244 0.00000
|
|
95 16F+1 0.00000 0.00000 -2.65896 0.00000 0.41511
|
|
96 16F-1 0.00000 -2.65896 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(PIU)--V (DLTG)-- (DLTG)-- (SGG)--V (DLTU)--
|
|
Eigenvalues -- 0.57101 0.57802 0.57802 0.59468 0.60872
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.07973 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -2.19432 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.12046 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.68353 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.27512 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.00758 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.04541 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.31921 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.61338 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00287 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -1.45665 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.17506 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.24249 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.08234 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.15820 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -1.34298 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 1.27751 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 1.22225 0.00000 0.00000
|
|
26 12D-2 0.00000 1.22225 0.00000 0.00000 -1.30129
|
|
27 13D 0 0.00000 0.00000 0.00000 2.27211 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -1.27337 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -1.05351 0.00000 0.00000
|
|
31 13D-2 0.00000 -1.05351 0.00000 0.00000 1.48516
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.23991 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.35424 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.30366 0.00000 0.00000
|
|
36 14D-2 0.00000 0.30366 0.00000 0.00000 -0.55624
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.26895 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.06597 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.08175 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.08175 0.00000 0.00000 -0.16182
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.33004 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.41511 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.05481 0.00000 0.00000
|
|
48 16F-2 0.00000 0.05481 0.00000 0.00000 -0.09882
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 -0.07973 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 -2.19432 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 -0.12046 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 1.68353 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 -0.27512 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.00758 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.04541 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY -0.31921 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 -0.61338 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00287 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 1.45665 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.17506 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 -0.24249 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY -0.08234 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 -0.15820 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 -1.34298 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 -1.27751 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 1.22225 0.00000 0.00000
|
|
76 12D-2 0.00000 1.22225 0.00000 0.00000 1.30129
|
|
77 13D 0 0.00000 0.00000 0.00000 2.27211 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 1.27337 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 -1.05351 0.00000 0.00000
|
|
81 13D-2 0.00000 -1.05351 0.00000 0.00000 -1.48516
|
|
82 14D 0 0.00000 0.00000 0.00000 -0.23991 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 -0.35424 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.30366 0.00000 0.00000
|
|
86 14D-2 0.00000 0.30366 0.00000 0.00000 0.55624
|
|
87 15F 0 0.00000 0.00000 0.00000 0.26895 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 -0.06597 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.08175 0.00000 0.00000
|
|
91 15F-2 0.00000 0.08175 0.00000 0.00000 -0.16182
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.33004 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.41511 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 -0.05481 0.00000 0.00000
|
|
98 16F-2 0.00000 -0.05481 0.00000 0.00000 -0.09882
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(DLTU)-- (PIG)--V (PIG)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.60872 0.65305 0.65305 0.72024 0.72024
|
|
1 1 Na 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00226 0.00000 0.00000
|
|
8 7PY 0.00000 0.00226 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.33814 0.00000 0.00000
|
|
11 8PY 0.00000 -0.33814 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.04036 0.00000 0.00000
|
|
14 9PY 0.00000 -1.04036 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 2.48949 0.00000 0.00000
|
|
17 10PY 0.00000 2.48949 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.69243 0.00000 0.00000
|
|
20 11PY 0.00000 -0.69243 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -1.23403 0.00000 0.00000
|
|
24 12D-1 0.00000 -1.23403 0.00000 0.00000 0.00000
|
|
25 12D+2 -1.30129 0.00000 0.00000 0.00000 0.18461
|
|
26 12D-2 0.00000 0.00000 0.00000 0.18461 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 2.42371 0.00000 0.00000
|
|
29 13D-1 0.00000 2.42371 0.00000 0.00000 0.00000
|
|
30 13D+2 1.48516 0.00000 0.00000 0.00000 -0.22417
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.22417 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -1.22745 0.00000 0.00000
|
|
34 14D-1 0.00000 -1.22745 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.55624 0.00000 0.00000 0.00000 0.03919
|
|
36 14D-2 0.00000 0.00000 0.00000 0.03919 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.53021 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.53021 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.16182 0.00000 0.00000 0.00000 0.99845
|
|
41 15F-2 0.00000 0.00000 0.00000 0.99845 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00240 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00240 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.09882 0.00000 0.00000 0.00000 -0.67429
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.67429 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
58 7PY 0.00000 -0.00226 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.33814 0.00000 0.00000
|
|
61 8PY 0.00000 0.33814 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 1.04036 0.00000 0.00000
|
|
64 9PY 0.00000 1.04036 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 -2.48949 0.00000 0.00000
|
|
67 10PY 0.00000 -2.48949 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.69243 0.00000 0.00000
|
|
70 11PY 0.00000 0.69243 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 -1.23403 0.00000 0.00000
|
|
74 12D-1 0.00000 -1.23403 0.00000 0.00000 0.00000
|
|
75 12D+2 1.30129 0.00000 0.00000 0.00000 0.18461
|
|
76 12D-2 0.00000 0.00000 0.00000 0.18461 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 2.42371 0.00000 0.00000
|
|
79 13D-1 0.00000 2.42371 0.00000 0.00000 0.00000
|
|
80 13D+2 -1.48516 0.00000 0.00000 0.00000 -0.22417
|
|
81 13D-2 0.00000 0.00000 0.00000 -0.22417 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -1.22745 0.00000 0.00000
|
|
84 14D-1 0.00000 -1.22745 0.00000 0.00000 0.00000
|
|
85 14D+2 0.55624 0.00000 0.00000 0.00000 0.03919
|
|
86 14D-2 0.00000 0.00000 0.00000 0.03919 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.53021 0.00000 0.00000
|
|
89 15F-1 0.00000 0.53021 0.00000 0.00000 0.00000
|
|
90 15F+2 -0.16182 0.00000 0.00000 0.00000 -0.99845
|
|
91 15F-2 0.00000 0.00000 0.00000 -0.99845 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00240 0.00000 0.00000
|
|
96 16F-1 0.00000 -0.00240 0.00000 0.00000 0.00000
|
|
97 16F+2 -0.09882 0.00000 0.00000 0.00000 0.67429
|
|
98 16F-2 0.00000 0.00000 0.00000 0.67429 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(PHIU)-- (PHIU)-- (SGU)--V (PHIG)-- (PHIG)--
|
|
Eigenvalues -- 0.73381 0.73381 0.74530 0.78150 0.78150
|
|
1 1 Na 1S 0.00000 0.00000 0.00584 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.04885 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.07491 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.05070 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.64768 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 4.28395 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.06920 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.22408 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 1.81873 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.36617 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -1.09521 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.52292 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.65666 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.13041 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 1.04864 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 1.04485 0.00000 1.13638 0.00000
|
|
43 15F-3 1.04485 0.00000 0.00000 0.00000 1.13638
|
|
44 16F 0 0.00000 0.00000 -0.84498 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 -0.60835 0.00000 -0.80156 0.00000
|
|
50 16F-3 -0.60835 0.00000 0.00000 0.00000 -0.80156
|
|
51 2 Na 1S 0.00000 0.00000 -0.00584 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.04885 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -0.07491 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 -0.05070 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 3.64768 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -4.28395 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.06920 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 -0.22408 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 1.81873 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.36617 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 -1.09521 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.52292 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.65666 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 -0.13041 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 1.04864 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 1.04485 0.00000 -1.13638 0.00000
|
|
93 15F-3 1.04485 0.00000 0.00000 0.00000 -1.13638
|
|
94 16F 0 0.00000 0.00000 -0.84498 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 -0.60835 0.00000 0.80156 0.00000
|
|
100 16F-3 -0.60835 0.00000 0.00000 0.00000 0.80156
|
|
91 92 93 94 95
|
|
(PIU)--V (PIU)--V (SGG)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 0.79741 0.79741 0.81751 0.87202 0.87202
|
|
1 1 Na 1S 0.00000 0.00000 0.01818 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 3.23750 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.15484 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.22799 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.19581 0.00000 0.00000
|
|
7 7PX 0.00517 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00517 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02598 0.00000 0.00000
|
|
10 8PX 0.02505 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.02505 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.76102 0.00000 0.00000
|
|
13 9PX 0.27048 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.27048 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 1.92483 0.00000 0.00000
|
|
16 10PX -0.16752 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.16752 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 1.32379 0.00000 0.00000
|
|
19 11PX 0.04846 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.04846 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.19969 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.31430 0.00000 0.00000
|
|
23 12D+1 0.25339 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.25339 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.35438
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.35438 0.00000
|
|
27 13D 0 0.00000 0.00000 -1.24562 0.00000 0.00000
|
|
28 13D+1 -0.23255 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.23255 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.62392
|
|
31 13D-2 0.00000 0.00000 0.00000 0.62392 0.00000
|
|
32 14D 0 0.00000 0.00000 -1.18306 0.00000 0.00000
|
|
33 14D+1 0.31576 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.31576 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.21281
|
|
36 14D-2 0.00000 0.00000 0.00000 0.21281 0.00000
|
|
37 15F 0 0.00000 0.00000 -1.13164 0.00000 0.00000
|
|
38 15F+1 1.04082 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 1.04082 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 1.34996
|
|
41 15F-2 0.00000 0.00000 0.00000 1.34996 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 1.43166 0.00000 0.00000
|
|
45 16F+1 -0.87842 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.87842 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -1.22989
|
|
48 16F-2 0.00000 0.00000 0.00000 -1.22989 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 0.01818 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 3.23750 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.15484 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -1.22799 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -0.19581 0.00000 0.00000
|
|
57 7PX 0.00517 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00517 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.02598 0.00000 0.00000
|
|
60 8PX 0.02505 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.02505 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.76102 0.00000 0.00000
|
|
63 9PX 0.27048 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.27048 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 -1.92483 0.00000 0.00000
|
|
66 10PX -0.16752 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 -0.16752 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 -1.32379 0.00000 0.00000
|
|
69 11PX 0.04846 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.04846 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.19969 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.31430 0.00000 0.00000
|
|
73 12D+1 -0.25339 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 -0.25339 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.35438
|
|
76 12D-2 0.00000 0.00000 0.00000 0.35438 0.00000
|
|
77 13D 0 0.00000 0.00000 -1.24562 0.00000 0.00000
|
|
78 13D+1 0.23255 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.23255 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 -0.62392
|
|
81 13D-2 0.00000 0.00000 0.00000 -0.62392 0.00000
|
|
82 14D 0 0.00000 0.00000 -1.18306 0.00000 0.00000
|
|
83 14D+1 -0.31576 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 -0.31576 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 -0.21281
|
|
86 14D-2 0.00000 0.00000 0.00000 -0.21281 0.00000
|
|
87 15F 0 0.00000 0.00000 1.13164 0.00000 0.00000
|
|
88 15F+1 1.04082 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 1.04082 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 1.34996
|
|
91 15F-2 0.00000 0.00000 0.00000 1.34996 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -1.43166 0.00000 0.00000
|
|
95 16F+1 -0.87842 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 -0.87842 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 -1.22989
|
|
98 16F-2 0.00000 0.00000 0.00000 -1.22989 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 0.99325 0.99325 1.06603 1.91298 2.39257
|
|
1 1 Na 1S 0.00000 0.00000 -0.05107 0.07011 -0.02309
|
|
2 2S 0.00000 0.00000 0.13255 -1.18763 1.41783
|
|
3 3S 0.00000 0.00000 -3.98023 0.41405 7.15772
|
|
4 4S 0.00000 0.00000 0.28837 1.63390 -2.16337
|
|
5 5S 0.00000 0.00000 7.03152 -0.49228 15.78012
|
|
6 6S 0.00000 0.00000 2.15559 0.08956 4.34279
|
|
7 7PX 0.00000 0.03665 0.00000 0.00000 0.00000
|
|
8 7PY 0.03665 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.03576 -0.03674 0.01613
|
|
10 8PX 0.00000 -0.25919 0.00000 0.00000 0.00000
|
|
11 8PY -0.25919 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 4.40010 -0.54502 -3.04810
|
|
13 9PX 0.00000 3.62443 0.00000 0.00000 0.00000
|
|
14 9PY 3.62443 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -2.42483 1.10740 -8.92615
|
|
16 10PX 0.00000 0.68115 0.00000 0.00000 0.00000
|
|
17 10PY 0.68115 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -1.41898 -0.55733 -2.30200
|
|
19 11PX 0.00000 0.05506 0.00000 0.00000 0.00000
|
|
20 11PY 0.05506 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.27998 0.19971 -0.74223
|
|
22 12D 0 0.00000 0.00000 -2.79265 0.23303 1.10932
|
|
23 12D+1 0.00000 1.37688 0.00000 0.00000 0.00000
|
|
24 12D-1 1.37688 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.42215 -0.87596 2.16815
|
|
28 13D+1 0.00000 -2.30400 0.00000 0.00000 0.00000
|
|
29 13D-1 -2.30400 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.59535 0.10951 1.26050
|
|
33 14D+1 0.00000 -1.10205 0.00000 0.00000 0.00000
|
|
34 14D-1 -1.10205 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 1.68749 0.10450 -0.69406
|
|
38 15F+1 0.00000 -1.77438 0.00000 0.00000 0.00000
|
|
39 15F-1 -1.77438 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.79418 0.30015 -0.15608
|
|
45 16F+1 0.00000 1.65284 0.00000 0.00000 0.00000
|
|
46 16F-1 1.65284 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 0.05107 0.07011 0.02309
|
|
52 2S 0.00000 0.00000 -0.13255 -1.18763 -1.41783
|
|
53 3S 0.00000 0.00000 3.98023 0.41405 -7.15772
|
|
54 4S 0.00000 0.00000 -0.28837 1.63390 2.16337
|
|
55 5S 0.00000 0.00000 -7.03152 -0.49228 -15.78012
|
|
56 6S 0.00000 0.00000 -2.15559 0.08956 -4.34279
|
|
57 7PX 0.00000 -0.03665 0.00000 0.00000 0.00000
|
|
58 7PY -0.03665 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.03576 0.03674 0.01613
|
|
60 8PX 0.00000 0.25919 0.00000 0.00000 0.00000
|
|
61 8PY 0.25919 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 4.40010 0.54502 -3.04810
|
|
63 9PX 0.00000 -3.62443 0.00000 0.00000 0.00000
|
|
64 9PY -3.62443 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 -2.42483 -1.10740 -8.92615
|
|
66 10PX 0.00000 -0.68115 0.00000 0.00000 0.00000
|
|
67 10PY -0.68115 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 -1.41898 0.55733 -2.30200
|
|
69 11PX 0.00000 -0.05506 0.00000 0.00000 0.00000
|
|
70 11PY -0.05506 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 -0.27998 -0.19971 -0.74223
|
|
72 12D 0 0.00000 0.00000 2.79265 0.23303 -1.10932
|
|
73 12D+1 0.00000 1.37688 0.00000 0.00000 0.00000
|
|
74 12D-1 1.37688 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 -0.42215 -0.87596 -2.16815
|
|
78 13D+1 0.00000 -2.30400 0.00000 0.00000 0.00000
|
|
79 13D-1 -2.30400 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 -0.59535 0.10951 -1.26050
|
|
83 14D+1 0.00000 -1.10205 0.00000 0.00000 0.00000
|
|
84 14D-1 -1.10205 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 1.68749 -0.10450 -0.69406
|
|
88 15F+1 0.00000 1.77438 0.00000 0.00000 0.00000
|
|
89 15F-1 1.77438 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.79418 -0.30015 -0.15608
|
|
95 16F+1 0.00000 -1.65284 0.00000 0.00000 0.00000
|
|
96 16F-1 -1.65284 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06043
|
|
2 2S -0.20343 0.68543
|
|
3 3S 0.00824 -0.03457 0.11462
|
|
4 4S -0.06297 0.21354 -0.03704 0.07267
|
|
5 5S 0.00457 -0.02081 0.08631 -0.02639 0.06529
|
|
6 6S -0.00102 0.00308 0.00309 0.00022 0.00236
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00129 -0.00653 0.02523 -0.00215 0.00740
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00173 0.00652 -0.01355 0.00509 -0.01011
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00052 -0.00085 -0.01274 0.00271 -0.00965
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00006 -0.00015 -0.00060 0.00010 -0.00049
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00030 -0.00091 -0.00086 -0.00008 -0.00065
|
|
22 12D 0 0.00052 -0.00189 0.00312 -0.00127 0.00226
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00034 0.00116 -0.00023 0.00040 -0.00018
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00026 0.00094 -0.00111 0.00054 -0.00082
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00019 0.00068 -0.00086 0.00040 -0.00062
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00023 -0.00084 0.00118 -0.00053 0.00089
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00069 -0.00288 0.00902 -0.00285 0.00903
|
|
52 2S -0.00288 0.01196 -0.03725 0.01188 -0.03520
|
|
53 3S 0.00902 -0.03725 0.11409 -0.03787 0.08627
|
|
54 4S -0.00285 0.01188 -0.03787 0.01229 -0.03070
|
|
55 5S 0.00903 -0.03520 0.08627 -0.03070 0.06498
|
|
56 6S 0.00151 -0.00508 0.00294 -0.00223 0.00219
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00064 0.00325 -0.00239 0.00228 -0.00835
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00070 -0.00323 0.01332 -0.00412 0.01019
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00197 -0.00724 0.01259 -0.00514 0.00948
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00060 -0.00197 0.00062 -0.00073 0.00044
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00023 -0.00082 0.00082 -0.00044 0.00062
|
|
72 12D 0 -0.00004 -0.00008 0.00294 -0.00073 0.00230
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00002 -0.00004 -0.00029 0.00004 -0.00020
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00019 -0.00052 -0.00112 0.00010 -0.00086
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00009 0.00025 0.00081 -0.00012 0.00064
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00007 0.00032 -0.00119 0.00037 -0.00090
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00014
|
|
7 7PX 0.00000 0.99866
|
|
8 7PY 0.00000 0.00000 0.99866
|
|
9 7PZ 0.00281 0.00000 0.00000 0.99957
|
|
10 8PX 0.00000 0.00182 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00182 0.00000 0.00000
|
|
12 8PZ -0.00036 0.00000 0.00000 -0.00487 0.00000
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|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00001
|
|
83 14D+1 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00001
|
|
88 15F+1 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00001
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00000
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06043
|
|
2 2S -0.20343 0.68543
|
|
3 3S 0.00824 -0.03457 0.11462
|
|
4 4S -0.06297 0.21354 -0.03704 0.07267
|
|
5 5S 0.00457 -0.02081 0.08631 -0.02639 0.06529
|
|
6 6S -0.00102 0.00308 0.00309 0.00022 0.00236
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00129 -0.00653 0.02523 -0.00215 0.00740
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00173 0.00652 -0.01355 0.00509 -0.01011
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00052 -0.00085 -0.01274 0.00271 -0.00965
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00006 -0.00015 -0.00060 0.00010 -0.00049
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00030 -0.00091 -0.00086 -0.00008 -0.00065
|
|
22 12D 0 0.00052 -0.00189 0.00312 -0.00127 0.00226
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00034 0.00116 -0.00023 0.00040 -0.00018
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00026 0.00094 -0.00111 0.00054 -0.00082
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00019 0.00068 -0.00086 0.00040 -0.00062
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00023 -0.00084 0.00118 -0.00053 0.00089
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00069 -0.00288 0.00902 -0.00285 0.00903
|
|
52 2S -0.00288 0.01196 -0.03725 0.01188 -0.03520
|
|
53 3S 0.00902 -0.03725 0.11409 -0.03787 0.08627
|
|
54 4S -0.00285 0.01188 -0.03787 0.01229 -0.03070
|
|
55 5S 0.00903 -0.03520 0.08627 -0.03070 0.06498
|
|
56 6S 0.00151 -0.00508 0.00294 -0.00223 0.00219
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00064 0.00325 -0.00239 0.00228 -0.00835
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00070 -0.00323 0.01332 -0.00412 0.01019
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00197 -0.00724 0.01259 -0.00514 0.00948
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00060 -0.00197 0.00062 -0.00073 0.00044
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00023 -0.00082 0.00082 -0.00044 0.00062
|
|
72 12D 0 -0.00004 -0.00008 0.00294 -0.00073 0.00230
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00002 -0.00004 -0.00029 0.00004 -0.00020
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00019 -0.00052 -0.00112 0.00010 -0.00086
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00009 0.00025 0.00081 -0.00012 0.00064
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00007 0.00032 -0.00119 0.00037 -0.00090
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00014
|
|
7 7PX 0.00000 0.99866
|
|
8 7PY 0.00000 0.00000 0.99866
|
|
9 7PZ 0.00281 0.00000 0.00000 0.99957
|
|
10 8PX 0.00000 0.00182 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00182 0.00000 0.00000
|
|
12 8PZ -0.00036 0.00000 0.00000 -0.00487 0.00000
|
|
13 9PX 0.00000 0.00187 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00187 0.00000 0.00000
|
|
15 9PZ -0.00039 0.00000 0.00000 -0.00233 0.00000
|
|
16 10PX 0.00000 -0.00166 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.00166 0.00000 0.00000
|
|
18 10PZ -0.00003 0.00000 0.00000 0.00066 0.00000
|
|
19 11PX 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
21 11PZ -0.00004 0.00000 0.00000 -0.00079 0.00000
|
|
22 12D 0 0.00009 0.00000 0.00000 0.00500 0.00000
|
|
23 12D+1 0.00000 0.00259 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00259 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00001 0.00000 0.00000 -0.00009 0.00000
|
|
28 13D+1 0.00000 -0.00115 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00002 0.00000 0.00000 -0.00030 0.00000
|
|
33 14D+1 0.00000 0.00053 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00002 0.00000 0.00000 -0.00136 0.00000
|
|
38 15F+1 0.00000 -0.00036 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00003 0.00000 0.00000 0.00032 0.00000
|
|
45 16F+1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00151 0.00000 0.00000 0.00064 0.00000
|
|
52 2S -0.00508 0.00000 0.00000 -0.00325 0.00000
|
|
53 3S 0.00294 0.00000 0.00000 0.00239 0.00000
|
|
54 4S -0.00223 0.00000 0.00000 -0.00228 0.00000
|
|
55 5S 0.00219 0.00000 0.00000 0.00835 0.00000
|
|
56 6S 0.00002 0.00000 0.00000 -0.00201 0.00000
|
|
57 7PX 0.00000 -0.00049 0.00000 0.00000 0.00070
|
|
58 7PY 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
59 7PZ 0.00201 0.00000 0.00000 0.00103 0.00000
|
|
60 8PX 0.00000 0.00070 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
62 8PZ 0.00035 0.00000 0.00000 -0.00578 0.00000
|
|
63 9PX 0.00000 0.00033 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
65 9PZ 0.00027 0.00000 0.00000 -0.00256 0.00000
|
|
66 10PX 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
68 10PZ 0.00001 0.00000 0.00000 0.00060 0.00000
|
|
69 11PX 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
71 11PZ 0.00001 0.00000 0.00000 -0.00072 0.00000
|
|
72 12D 0 0.00007 0.00000 0.00000 -0.00296 0.00000
|
|
73 12D+1 0.00000 0.00073 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00073 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00002 0.00000 0.00000 -0.00235 0.00000
|
|
78 13D+1 0.00000 0.00071 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00004 0.00000 0.00000 -0.00065 0.00000
|
|
83 14D+1 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00002 0.00000 0.00000 -0.00100 0.00000
|
|
88 15F+1 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00004 0.00000 0.00000 -0.00068 0.00000
|
|
95 16F+1 0.00000 0.00036 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000 0.00165
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00150 0.00000 0.00000 0.00147
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00006 0.00000 0.00000 0.00008
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00010 0.00000 0.00000 0.00011
|
|
22 12D 0 0.00000 -0.00040 0.00000 0.00000 -0.00034
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00002 0.00000 0.00000 0.00001
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00013 0.00000 0.00000 0.00011
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00011 0.00000 0.00000 0.00009
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 -0.00023 0.00084 -0.00118 0.00053 -0.00089
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95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6S 0.00014
|
|
57 7PX 0.00000 0.99866
|
|
58 7PY 0.00000 0.00000 0.99866
|
|
59 7PZ -0.00281 0.00000 0.00000 0.99957
|
|
60 8PX 0.00000 0.00182 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00182 0.00000 0.00000
|
|
62 8PZ 0.00036 0.00000 0.00000 -0.00487 0.00000
|
|
63 9PX 0.00000 0.00187 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00187 0.00000 0.00000
|
|
65 9PZ 0.00039 0.00000 0.00000 -0.00233 0.00000
|
|
66 10PX 0.00000 -0.00166 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 -0.00166 0.00000 0.00000
|
|
68 10PZ 0.00003 0.00000 0.00000 0.00066 0.00000
|
|
69 11PX 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
71 11PZ 0.00004 0.00000 0.00000 -0.00079 0.00000
|
|
72 12D 0 0.00009 0.00000 0.00000 -0.00500 0.00000
|
|
73 12D+1 0.00000 -0.00259 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 -0.00259 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00001 0.00000 0.00000 0.00009 0.00000
|
|
78 13D+1 0.00000 0.00115 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00115 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00002 0.00000 0.00000 0.00030 0.00000
|
|
83 14D+1 0.00000 -0.00053 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00002 0.00000 0.00000 -0.00136 0.00000
|
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88 15F+1 0.00000 -0.00036 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 -0.00036 0.00000 0.00000
|
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00003 0.00000 0.00000 0.00032 0.00000
|
|
95 16F+1 0.00000 -0.00007 0.00000 0.00000 0.00000
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96 16F-1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8PY 0.00000
|
|
62 8PZ 0.00000 0.00165
|
|
63 9PX 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00150 0.00000 0.00000 0.00147
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00006 0.00000 0.00000 0.00008
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00010 0.00000 0.00000 0.00011
|
|
72 12D 0 0.00000 0.00040 0.00000 0.00000 0.00034
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00002 0.00000 0.00000 -0.00001
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00013 0.00000 0.00000 -0.00011
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00011 0.00000 0.00000 0.00009
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00014 0.00000 0.00000 -0.00013
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10PX 0.00000
|
|
67 10PY 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00001
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11PZ 0.00001
|
|
72 12D 0 0.00003 0.00012
|
|
73 12D+1 0.00000 0.00000 0.00001
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00001
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00001 -0.00003 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00001 0.00003 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00001 -0.00003 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00001
|
|
78 13D+1 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00001
|
|
83 14D+1 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00001
|
|
88 15F+1 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00001
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00000
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.12087
|
|
2 2S -0.10163 1.37087
|
|
3 3S 0.00044 -0.01624 0.22924
|
|
4 4S -0.02020 0.34376 -0.03678 0.14535
|
|
5 5S 0.00017 -0.00562 0.14816 -0.01516 0.13057
|
|
6 6S -0.00002 0.00035 0.00307 0.00006 0.00371
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 0.00000 0.00000 0.00010 0.00000 0.00015
|
|
52 2S 0.00000 0.00000 -0.00302 0.00000 -0.00445
|
|
53 3S 0.00010 -0.00302 0.08666 -0.00701 0.08518
|
|
54 4S 0.00000 0.00000 -0.00701 0.00002 -0.00846
|
|
55 5S 0.00015 -0.00445 0.08518 -0.00846 0.08829
|
|
56 6S 0.00002 -0.00046 0.00236 -0.00044 0.00286
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.00017 0.00000 -0.00038
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00001 -0.00041 0.01043 -0.00120 0.00544
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00002
|
|
78 13D+1 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00003
|
|
83 14D+1 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00002
|
|
88 15F+1 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00003
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00000
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99999 1.00000 1.00000 0.00000
|
|
2 2S 1.58103 0.79051 0.79051 0.00000
|
|
3 3S 0.51885 0.25943 0.25943 0.00000
|
|
4 4S 0.39702 0.19851 0.19851 0.00000
|
|
5 5S 0.44104 0.22052 0.22052 0.00000
|
|
6 6S 0.01200 0.00600 0.00600 0.00000
|
|
7 7PX 1.99864 0.99932 0.99932 0.00000
|
|
8 7PY 1.99864 0.99932 0.99932 0.00000
|
|
9 7PZ 1.99835 0.99918 0.99918 0.00000
|
|
10 8PX 0.00076 0.00038 0.00038 0.00000
|
|
11 8PY 0.00076 0.00038 0.00038 0.00000
|
|
12 8PZ 0.02118 0.01059 0.01059 0.00000
|
|
13 9PX 0.00037 0.00019 0.00019 0.00000
|
|
14 9PY 0.00037 0.00019 0.00019 0.00000
|
|
15 9PZ 0.02740 0.01370 0.01370 0.00000
|
|
16 10PX -0.00009 -0.00004 -0.00004 0.00000
|
|
17 10PY -0.00009 -0.00004 -0.00004 0.00000
|
|
18 10PZ 0.00086 0.00043 0.00043 0.00000
|
|
19 11PX 0.00001 0.00001 0.00001 0.00000
|
|
20 11PY 0.00001 0.00001 0.00001 0.00000
|
|
21 11PZ 0.00112 0.00056 0.00056 0.00000
|
|
22 12D 0 0.00226 0.00113 0.00113 0.00000
|
|
23 12D+1 0.00005 0.00002 0.00002 0.00000
|
|
24 12D-1 0.00005 0.00002 0.00002 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00003 0.00002 0.00002 0.00000
|
|
28 13D+1 0.00009 0.00005 0.00005 0.00000
|
|
29 13D-1 0.00009 0.00005 0.00005 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00144 -0.00072 -0.00072 0.00000
|
|
33 14D+1 -0.00001 -0.00001 -0.00001 0.00000
|
|
34 14D-1 -0.00001 -0.00001 -0.00001 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00044 0.00022 0.00022 0.00000
|
|
38 15F+1 0.00009 0.00005 0.00005 0.00000
|
|
39 15F-1 0.00009 0.00005 0.00005 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00012 -0.00006 -0.00006 0.00000
|
|
45 16F+1 0.00008 0.00004 0.00004 0.00000
|
|
46 16F-1 0.00008 0.00004 0.00004 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Na 1S 1.99999 1.00000 1.00000 0.00000
|
|
52 2S 1.58103 0.79051 0.79051 0.00000
|
|
53 3S 0.51885 0.25943 0.25943 0.00000
|
|
54 4S 0.39702 0.19851 0.19851 0.00000
|
|
55 5S 0.44104 0.22052 0.22052 0.00000
|
|
56 6S 0.01200 0.00600 0.00600 0.00000
|
|
57 7PX 1.99864 0.99932 0.99932 0.00000
|
|
58 7PY 1.99864 0.99932 0.99932 0.00000
|
|
59 7PZ 1.99835 0.99918 0.99918 0.00000
|
|
60 8PX 0.00076 0.00038 0.00038 0.00000
|
|
61 8PY 0.00076 0.00038 0.00038 0.00000
|
|
62 8PZ 0.02118 0.01059 0.01059 0.00000
|
|
63 9PX 0.00037 0.00019 0.00019 0.00000
|
|
64 9PY 0.00037 0.00019 0.00019 0.00000
|
|
65 9PZ 0.02740 0.01370 0.01370 0.00000
|
|
66 10PX -0.00009 -0.00004 -0.00004 0.00000
|
|
67 10PY -0.00009 -0.00004 -0.00004 0.00000
|
|
68 10PZ 0.00086 0.00043 0.00043 0.00000
|
|
69 11PX 0.00001 0.00001 0.00001 0.00000
|
|
70 11PY 0.00001 0.00001 0.00001 0.00000
|
|
71 11PZ 0.00112 0.00056 0.00056 0.00000
|
|
72 12D 0 0.00226 0.00113 0.00113 0.00000
|
|
73 12D+1 0.00005 0.00002 0.00002 0.00000
|
|
74 12D-1 0.00005 0.00002 0.00002 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00003 0.00002 0.00002 0.00000
|
|
78 13D+1 0.00009 0.00005 0.00005 0.00000
|
|
79 13D-1 0.00009 0.00005 0.00005 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00144 -0.00072 -0.00072 0.00000
|
|
83 14D+1 -0.00001 -0.00001 -0.00001 0.00000
|
|
84 14D-1 -0.00001 -0.00001 -0.00001 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00044 0.00022 0.00022 0.00000
|
|
88 15F+1 0.00009 0.00005 0.00005 0.00000
|
|
89 15F-1 0.00009 0.00005 0.00005 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00012 -0.00006 -0.00006 0.00000
|
|
95 16F+1 0.00008 0.00004 0.00004 0.00000
|
|
96 16F-1 0.00008 0.00004 0.00004 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Na 10.610107 0.389893
|
|
2 Na 0.389893 10.610107
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Na 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Na 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 Na 0.000000 0.000000
|
|
2 Na 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 222.9464
|
|
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= -24.9264 YY= -24.9264 ZZ= -9.8822
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.0147 YY= -5.0147 ZZ= 10.0295
|
|
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= -125.2517 YYYY= -125.2517 ZZZZ= -255.8255 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -41.7506 XXZZ= -70.4064 YYZZ= -70.4064
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.123758730448D+01 E-N=-8.222620393722D+02 KE= 3.237503954097D+02
|
|
Symmetry AG KE= 1.385659409942D+02
|
|
Symmetry B1G KE= 1.338874153752D-35
|
|
Symmetry B2G KE= 1.178917506269D+01
|
|
Symmetry B3G KE= 1.178917506269D+01
|
|
Symmetry AU KE= 2.661995745557D-34
|
|
Symmetry B1U KE= 1.380525846241D+02
|
|
Symmetry B2U KE= 1.177675983300D+01
|
|
Symmetry B3U KE= 1.177675983300D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGU)--O -40.464352 56.275072
|
|
2 (SGG)--O -40.464351 56.275068
|
|
3 (SGG)--O -2.784516 6.841544
|
|
4 (SGU)--O -2.784366 6.843738
|
|
5 (SGG)--O -1.506779 5.874251
|
|
6 (PIU)--O -1.505204 5.888380
|
|
7 (PIU)--O -1.505204 5.888380
|
|
8 (PIG)--O -1.504867 5.894588
|
|
9 (PIG)--O -1.504867 5.894588
|
|
10 (SGU)--O -1.504546 5.907482
|
|
11 (SGG)--O -0.167294 0.292107
|
|
12 (SGU)--V 0.000881 0.086036
|
|
13 (SGG)--V 0.011370 0.022933
|
|
14 (PIU)--V 0.012492 0.022337
|
|
15 (PIU)--V 0.012492 0.022337
|
|
16 (SGU)--V 0.019564 0.068706
|
|
17 (PIG)--V 0.020031 0.021303
|
|
18 (PIG)--V 0.020031 0.021303
|
|
19 (SGG)--V 0.028257 0.036032
|
|
20 (SGU)--V 0.033270 0.036883
|
|
21 (PIU)--V 0.037331 0.080950
|
|
22 (PIU)--V 0.037331 0.080950
|
|
23 (SGG)--V 0.045941 0.086426
|
|
24 (PIG)--V 0.056570 0.069305
|
|
25 (PIG)--V 0.056570 0.069305
|
|
26 (SGU)--V 0.068783 0.153773
|
|
27 (DLTG)--V 0.072156 0.073069
|
|
28 (DLTG)--V 0.072156 0.073069
|
|
29 (PIU)--V 0.089716 0.104516
|
|
30 (PIU)--V 0.089716 0.104516
|
|
31 (SGG)--V 0.093079 0.127876
|
|
32 (DLTU)--V 0.093254 0.095359
|
|
33 (DLTU)--V 0.093254 0.095359
|
|
34 (SGU)--V 0.097791 0.107361
|
|
35 (PIG)--V 0.109429 0.132013
|
|
36 (PIG)--V 0.109429 0.132013
|
|
37 (PIU)--V 0.111816 0.178430
|
|
38 (PIU)--V 0.111816 0.178430
|
|
39 (SGG)--V 0.114057 0.239625
|
|
40 (PIG)--V 0.148110 0.201002
|
|
41 (PIG)--V 0.148110 0.201002
|
|
42 (SGU)--V 0.173723 0.289069
|
|
43 (SGG)--V 0.185015 0.372273
|
|
44 (SGU)--V 0.220201 0.350404
|
|
45 (DLTG)--V 0.224428 0.245344
|
|
46 (DLTG)--V 0.224428 0.245344
|
|
47 (PIU)--V 0.234923 0.272915
|
|
48 (PIU)--V 0.234923 0.272915
|
|
49 (DLTU)--V 0.260842 0.283525
|
|
50 (DLTU)--V 0.260842 0.283525
|
|
51 (PHIU)--V 0.263363 0.266525
|
|
52 (PHIU)--V 0.263363 0.266525
|
|
53 (SGG)--V 0.278236 0.390264
|
|
54 (DLTG)--V 0.297395 0.307775
|
|
55 (DLTG)--V 0.297395 0.307775
|
|
56 (PIG)--V 0.300187 0.406979
|
|
57 (PIG)--V 0.300187 0.406979
|
|
58 (PHIG)--V 0.312962 0.319616
|
|
59 (PHIG)--V 0.312962 0.319616
|
|
60 (PIG)--V 0.314169 0.409939
|
|
61 (PIG)--V 0.314169 0.409939
|
|
62 (SGG)--V 0.322847 0.606271
|
|
63 (PIU)--V 0.327884 0.570121
|
|
64 (PIU)--V 0.327884 0.570121
|
|
65 (SGU)--V 0.345855 0.471838
|
|
66 (DLTU)--V 0.386388 0.397364
|
|
67 (DLTU)--V 0.386388 0.397364
|
|
68 (SGU)--V 0.395213 0.671253
|
|
69 (PIU)--V 0.401628 0.539994
|
|
70 (PIU)--V 0.401628 0.539994
|
|
71 (SGG)--V 0.410485 0.520814
|
|
72 (PIG)--V 0.525294 0.823495
|
|
73 (PIG)--V 0.525294 0.823495
|
|
74 (SGU)--V 0.546996 1.002362
|
|
75 (PIU)--V 0.571012 0.668107
|
|
76 (PIU)--V 0.571012 0.668107
|
|
77 (DLTG)--V 0.578017 0.677762
|
|
78 (DLTG)--V 0.578017 0.677762
|
|
79 (SGG)--V 0.594682 0.743080
|
|
80 (DLTU)--V 0.608724 0.715978
|
|
81 (DLTU)--V 0.608724 0.715978
|
|
82 (PIG)--V 0.653048 0.765453
|
|
83 (PIG)--V 0.653048 0.765453
|
|
84 (DLTG)--V 0.720242 0.784006
|
|
85 (DLTG)--V 0.720242 0.784006
|
|
86 (PHIU)--V 0.733807 0.790338
|
|
87 (PHIU)--V 0.733807 0.790338
|
|
88 (SGU)--V 0.745301 0.904882
|
|
89 (PHIG)--V 0.781497 0.841656
|
|
90 (PHIG)--V 0.781497 0.841656
|
|
91 (PIU)--V 0.797410 0.874341
|
|
92 (PIU)--V 0.797410 0.874341
|
|
93 (SGG)--V 0.817505 0.941547
|
|
94 (DLTU)--V 0.872015 0.941794
|
|
95 (DLTU)--V 0.872015 0.941794
|
|
96 (PIG)--V 0.993251 1.107835
|
|
97 (PIG)--V 0.993251 1.107835
|
|
98 (SGU)--V 1.066029 1.781967
|
|
99 (SGG)--V 1.912979 6.124332
|
|
100 (SGU)--V 2.392571 6.223995
|
|
Total kinetic energy from orbitals= 3.237503954097D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Na(23) 0.00000 0.00000 0.00000 0.00000
|
|
2 Na(23) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 08:46:20 2019, MaxMem= 13421772800 cpu: 6.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Na2\LOOS\05-Apr-2019\
|
|
0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.014958
|
|
4\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145807\MP2=-323.73395
|
|
35\MP3=-323.7381539\PUHF=-323.7145807\PMP2-0=-323.7339535\MP4SDQ=-323.
|
|
7401797\CCSD=-323.7418999\CCSD(T)=-323.7418999\RMSD=9.257e-09\PG=D*H [
|
|
C*(Na1.Na1)]\\@
|
|
|
|
|
|
Spring appears, and we are once more children.
|
|
-- Anonymous
|
|
Job cpu time: 0 days 0 hours 3 minutes 19.6 seconds.
|
|
File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 2 Scr= 1
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|
Normal termination of Gaussian 09 at Fri Apr 5 08:46:20 2019.
|