6304 lines
419 KiB
Plaintext
6304 lines
419 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NaCl.inp
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Output=NaCl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-132305.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 132306.
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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 08:46:20 2019, MaxMem= 13421772800 cpu: 2.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Na
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Cl 1 NaCl
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Variables:
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NaCl 2.36076
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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 35
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AtmWgt= 22.9897697 34.9688527
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 10.4000000 -8.1650000
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NMagM= 2.2175200 0.8218740
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AtZNuc= 11.0000000 17.0000000
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Leave Link 101 at Fri Apr 5 08:46:20 2019, MaxMem= 13421772800 cpu: 1.5
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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 17 0 0.000000 0.000000 2.360764
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---------------------------------------------------------------------
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Stoichiometry ClNa
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Framework group C*V[C*(NaCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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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 -1.433321
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2 17 0 0.000000 0.000000 0.927443
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
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Leave Link 202 at Fri Apr 5 08:46:20 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 133 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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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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 -2.708584379981
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0.7015854000D-01 0.1000000000D+01
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Atom Cl2 Shell 17 S 11 bf 51 - 51 0.000000000000 0.000000000000 1.752613422340
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl2 Shell 18 S 9 bf 52 - 52 0.000000000000 0.000000000000 1.752613422340
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl2 Shell 19 S 8 bf 53 - 53 0.000000000000 0.000000000000 1.752613422340
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 1.752613422340
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0.9768000000D+00 0.1000000000D+01
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Atom Cl2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 1.752613422340
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0.1625000000D+00 0.1000000000D+01
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Atom Cl2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 1.752613422340
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0.5910000000D-01 0.1000000000D+01
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Atom Cl2 Shell 23 P 6 bf 57 - 59 0.000000000000 0.000000000000 1.752613422340
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl2 Shell 24 P 6 bf 60 - 62 0.000000000000 0.000000000000 1.752613422340
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 1.752613422340
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0.1022000000D+01 0.1000000000D+01
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Atom Cl2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 1.752613422340
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0.1301000000D+00 0.1000000000D+01
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Atom Cl2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 1.752613422340
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0.4190000000D-01 0.1000000000D+01
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Atom Cl2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 1.752613422340
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0.1046000000D+01 0.1000000000D+01
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Atom Cl2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 1.752613422340
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0.3440000000D+00 0.1000000000D+01
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Atom Cl2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 1.752613422340
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0.1350000000D+00 0.1000000000D+01
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Atom Cl2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 1.752613422340
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0.7060000000D+00 0.1000000000D+01
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Atom Cl2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 1.752613422340
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0.3120000000D+00 0.1000000000D+01
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There are 52 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 28 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 28 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 42 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 24 symmetry adapted basis functions of B1 symmetry.
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There are 24 symmetry adapted basis functions of B2 symmetry.
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100 basis functions, 237 primitive gaussians, 118 cartesian basis functions
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14 alpha electrons 14 beta electrons
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nuclear repulsion energy 41.9169936609 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= 2 SFac= 1.00D+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 08:46:20 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 100 RedAO= T EigKep= 7.42D-04 NBF= 42 10 24 24
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NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 24 24
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Leave Link 302 at Fri Apr 5 08:46:21 2019, MaxMem= 13421772800 cpu: 4.4
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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 08:46:21 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= 4.56D+05 ExpMxC= 1.44D+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.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -620.825546689165
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
|
(PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
|
|
(SG) (PHI) (PHI) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
|
|
(PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
(PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
|
|
The electronic state of the initial guess is 1-SG.
|
|
Leave Link 401 at Fri Apr 5 08:46:21 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=16101300.
|
|
IVT= 64106 IEndB= 64106 NGot= 13421772800 MDV= 13415155657
|
|
LenX= 13415155657 LenY= 13415141292
|
|
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= -621.401380888453
|
|
DIIS: error= 5.82D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -621.401380888453 IErMin= 1 ErrMin= 5.82D-02
|
|
ErrMax= 5.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-01 BMatP= 1.72D-01
|
|
IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.294 Goal= None Shift= 0.000
|
|
GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=3.59D-03 MaxDP=7.68D-02 OVMax= 7.18D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -621.429039202433 Delta-E= -0.027658313979 Rises=F Damp=T
|
|
DIIS: error= 3.03D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -621.429039202433 IErMin= 2 ErrMin= 3.03D-02
|
|
ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-02 BMatP= 1.72D-01
|
|
IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01
|
|
Coeff-Com: -0.947D+00 0.195D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.659D+00 0.166D+01
|
|
Gap= 0.340 Goal= None Shift= 0.000
|
|
RMSDP=2.09D-03 MaxDP=5.88D-02 DE=-2.77D-02 OVMax= 2.27D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -621.454588697729 Delta-E= -0.025549495296 Rises=F Damp=F
|
|
DIIS: error= 1.32D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -621.454588697729 IErMin= 3 ErrMin= 1.32D-03
|
|
ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 4.32D-02
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02
|
|
Coeff-Com: -0.153D+00 0.305D+00 0.848D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.151D+00 0.301D+00 0.850D+00
|
|
Gap= 0.333 Goal= None Shift= 0.000
|
|
RMSDP=2.02D-04 MaxDP=7.34D-03 DE=-2.55D-02 OVMax= 2.62D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -621.454687167441 Delta-E= -0.000098469713 Rises=F Damp=F
|
|
DIIS: error= 1.58D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -621.454687167441 IErMin= 4 ErrMin= 1.58D-04
|
|
ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.48D-04
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
|
|
Coeff-Com: 0.126D-01-0.274D-01-0.960D-01 0.111D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.125D-01-0.274D-01-0.959D-01 0.111D+01
|
|
Gap= 0.333 Goal= None Shift= 0.000
|
|
RMSDP=2.73D-05 MaxDP=8.08D-04 DE=-9.85D-05 OVMax= 9.28D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -621.454689519438 Delta-E= -0.000002351996 Rises=F Damp=F
|
|
DIIS: error= 2.73D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -621.454689519438 IErMin= 5 ErrMin= 2.73D-05
|
|
ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 1.21D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.675D-03 0.207D-02 0.115D-01-0.301D+00 0.129D+01
|
|
Coeff: -0.675D-03 0.207D-02 0.115D-01-0.301D+00 0.129D+01
|
|
Gap= 0.333 Goal= None Shift= 0.000
|
|
RMSDP=7.71D-06 MaxDP=2.87D-04 DE=-2.35D-06 OVMax= 3.95D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -621.454689755482 Delta-E= -0.000000236045 Rises=F Damp=F
|
|
DIIS: error= 1.28D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -621.454689755482 IErMin= 6 ErrMin= 1.28D-05
|
|
ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 7.00D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.451D-03 0.104D-02 0.465D-02-0.581D-01 0.261D-01 0.103D+01
|
|
Coeff: -0.451D-03 0.104D-02 0.465D-02-0.581D-01 0.261D-01 0.103D+01
|
|
Gap= 0.333 Goal= None Shift= 0.000
|
|
RMSDP=1.31D-06 MaxDP=3.76D-05 DE=-2.36D-07 OVMax= 9.55D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -621.454689767726 Delta-E= -0.000000012244 Rises=F Damp=F
|
|
DIIS: error= 2.26D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -621.454689767726 IErMin= 7 ErrMin= 2.26D-06
|
|
ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 3.47D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.192D-03-0.461D-03-0.173D-02 0.324D-01-0.110D+00-0.121D+00
|
|
Coeff-Com: 0.120D+01
|
|
Coeff: 0.192D-03-0.461D-03-0.173D-02 0.324D-01-0.110D+00-0.121D+00
|
|
Coeff: 0.120D+01
|
|
Gap= 0.333 Goal= None Shift= 0.000
|
|
RMSDP=3.93D-07 MaxDP=1.01D-05 DE=-1.22D-08 OVMax= 2.79D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -621.454689768662 Delta-E= -0.000000000936 Rises=F Damp=F
|
|
DIIS: error= 4.89D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -621.454689768662 IErMin= 8 ErrMin= 4.89D-07
|
|
ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 2.91D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.137D-04 0.379D-04 0.190D-03-0.427D-02 0.210D-01-0.124D-01
|
|
Coeff-Com: -0.236D+00 0.123D+01
|
|
Coeff: -0.137D-04 0.379D-04 0.190D-03-0.427D-02 0.210D-01-0.124D-01
|
|
Coeff: -0.236D+00 0.123D+01
|
|
Gap= 0.333 Goal= None Shift= 0.000
|
|
RMSDP=6.05D-08 MaxDP=1.26D-06 DE=-9.36D-10 OVMax= 3.34D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -621.454689768680 Delta-E= -0.000000000018 Rises=F Damp=F
|
|
DIIS: error= 6.46D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -621.454689768680 IErMin= 9 ErrMin= 6.46D-08
|
|
ErrMax= 6.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 5.80D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.120D-05-0.509D-05-0.430D-04 0.103D-02-0.582D-02 0.577D-02
|
|
Coeff-Com: 0.732D-01-0.507D+00 0.143D+01
|
|
Coeff: 0.120D-05-0.509D-05-0.430D-04 0.103D-02-0.582D-02 0.577D-02
|
|
Coeff: 0.732D-01-0.507D+00 0.143D+01
|
|
Gap= 0.333 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-08 MaxDP=2.35D-07 DE=-1.80D-11 OVMax= 7.22D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -621.454689768681 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 6.90D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -621.454689768681 IErMin=10 ErrMin= 6.90D-09
|
|
ErrMax= 6.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-15 BMatP= 1.86D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.865D-07 0.140D-06 0.550D-05-0.108D-03 0.709D-03-0.108D-02
|
|
Coeff-Com: -0.906D-02 0.752D-01-0.320D+00 0.125D+01
|
|
Coeff: 0.865D-07 0.140D-06 0.550D-05-0.108D-03 0.709D-03-0.108D-02
|
|
Coeff: -0.906D-02 0.752D-01-0.320D+00 0.125D+01
|
|
Gap= 0.333 Goal= None Shift= 0.000
|
|
RMSDP=1.74D-09 MaxDP=3.97D-08 DE=-1.14D-12 OVMax= 9.91D-08
|
|
|
|
SCF Done: E(ROHF) = -621.454689769 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.17D-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= 6.214886715873D+02 PE=-1.570658283801D+03 EE= 2.857979287841D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 08:46:22 2019, MaxMem= 13421772800 cpu: 25.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.42D-03 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 4.12D-04
|
|
Largest core mixing into a valence orbital is 3.68D-04
|
|
Largest valence mixing into a core orbital is 4.12D-04
|
|
Largest core mixing into a valence orbital is 3.68D-04
|
|
Range of M.O.s used for correlation: 11 100
|
|
NBasis= 100 NAE= 14 NBE= 14 NFC= 10 NFV= 0
|
|
NROrb= 90 NOA= 4 NOB= 4 NVA= 86 NVB= 86
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13498789D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13498789D+02
|
|
|
|
Singles contribution to E2= -0.2233212612D-15
|
|
Leave Link 801 at Fri Apr 5 08:46:23 2019, MaxMem= 13421772800 cpu: 15.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421298615
|
|
LASXX= 356973 LTotXX= 356973 LenRXX= 356973
|
|
LTotAB= 372389 MaxLAS= 2527560 LenRXY= 2527560
|
|
NonZer= 2635200 LenScr= 4587520 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 7472053
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421298615
|
|
LASXX= 356973 LTotXX= 356973 LenRXX= 2527560
|
|
LTotAB= 339707 MaxLAS= 2527560 LenRXY= 339707
|
|
NonZer= 2635200 LenScr= 4587520 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 7454787
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(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 = 0.1061952619D-01 E2= -0.2574977393D-01
|
|
alpha-beta T2 = 0.5766541722D-01 E2= -0.1550791791D+00
|
|
beta-beta T2 = 0.1061952619D-01 E2= -0.2574977393D-01
|
|
ANorm= 0.1038703263D+01
|
|
E2 = -0.2065787269D+00 EUMP2 = -0.62166126849560D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.62145468977D+03 E(PMP2)= -0.62166126850D+03
|
|
Leave Link 804 at Fri Apr 5 08:46:26 2019, MaxMem= 13421772800 cpu: 66.8
|
|
(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=16038700.
|
|
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= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.23038038D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 4.8590774D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2008645936
|
|
E3= -0.17161351D-01 EROMP3= -0.62167842985D+03
|
|
E4(SDQ)= 0.15241177D-02 ROMP4(SDQ)= -0.62167690573D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20070204 E(Corr)= -621.65539181
|
|
NORM(A)= 0.10362067D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6268914D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2141941386
|
|
DE(Corr)= -0.21773959 E(CORR)= -621.67242936 Delta=-1.70D-02
|
|
NORM(A)= 0.10410318D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.4085691D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2153931638
|
|
DE(Corr)= -0.22030029 E(CORR)= -621.67499005 Delta=-2.56D-03
|
|
NORM(A)= 0.10417125D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.3514648D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2215563509
|
|
DE(Corr)= -0.22049272 E(CORR)= -621.67518249 Delta=-1.92D-04
|
|
NORM(A)= 0.10445005D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.2675535D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2210444783
|
|
DE(Corr)= -0.22175525 E(CORR)= -621.67644501 Delta=-1.26D-03
|
|
NORM(A)= 0.10443336D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.2717350D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2218123846
|
|
DE(Corr)= -0.22166118 E(CORR)= -621.67635095 Delta= 9.41D-05
|
|
NORM(A)= 0.10447151D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.0144095D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2218096315
|
|
DE(Corr)= -0.22180958 E(CORR)= -621.67649935 Delta=-1.48D-04
|
|
NORM(A)= 0.10447211D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.3963931D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2218087903
|
|
DE(Corr)= -0.22180945 E(CORR)= -621.67649922 Delta= 1.36D-07
|
|
NORM(A)= 0.10447227D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2295045D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2218095047
|
|
DE(Corr)= -0.22180943 E(CORR)= -621.67649920 Delta= 2.15D-08
|
|
NORM(A)= 0.10447228D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.6728362D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2218093706
|
|
DE(Corr)= -0.22180939 E(CORR)= -621.67649916 Delta= 3.70D-08
|
|
NORM(A)= 0.10447229D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.9213837D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2218094620
|
|
DE(Corr)= -0.22180946 E(CORR)= -621.67649923 Delta=-6.69D-08
|
|
NORM(A)= 0.10447228D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.5253163D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2218094541
|
|
DE(Corr)= -0.22180945 E(CORR)= -621.67649922 Delta= 7.68D-09
|
|
NORM(A)= 0.10447228D+01
|
|
CI/CC converged in 12 iterations to DelEn= 7.68D-09 Conv= 1.00D-07 ErrA1= 9.53D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.26D-02
|
|
Time for triples= 6289.86 seconds.
|
|
T4(CCSD)= -0.92740583D-02
|
|
T5(CCSD)= 0.51001132D-04
|
|
CCSD(T)= -0.62168572227D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 08:51:16 2019, MaxMem= 13421772800 cpu: 6705.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
|
(PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI)
|
|
(PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
|
|
(PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -104.70347 -40.49907 -10.42876 -7.89497 -7.89466
|
|
Alpha occ. eigenvalues -- -7.89466 -2.82117 -1.54400 -1.54400 -1.54381
|
|
Alpha occ. eigenvalues -- -0.94200 -0.36965 -0.35332 -0.35332
|
|
Alpha virt. eigenvalues -- -0.02036 0.01018 0.01018 0.01308 0.02577
|
|
Alpha virt. eigenvalues -- 0.03499 0.03499 0.04811 0.06639 0.06639
|
|
Alpha virt. eigenvalues -- 0.07559 0.07559 0.08020 0.10818 0.10921
|
|
Alpha virt. eigenvalues -- 0.10921 0.16394 0.19048 0.19810 0.19810
|
|
Alpha virt. eigenvalues -- 0.21129 0.21129 0.22887 0.22887 0.24587
|
|
Alpha virt. eigenvalues -- 0.25878 0.25878 0.26583 0.26583 0.29137
|
|
Alpha virt. eigenvalues -- 0.32292 0.32292 0.34375 0.34375 0.35417
|
|
Alpha virt. eigenvalues -- 0.46015 0.49537 0.49537 0.50483 0.50483
|
|
Alpha virt. eigenvalues -- 0.53346 0.55371 0.55371 0.62934 0.62934
|
|
Alpha virt. eigenvalues -- 0.63146 0.71806 0.71806 0.72303 0.72303
|
|
Alpha virt. eigenvalues -- 0.78366 0.78366 0.87493 0.87493 0.87932
|
|
Alpha virt. eigenvalues -- 1.00695 1.08663 1.08663 1.15801 1.17527
|
|
Alpha virt. eigenvalues -- 1.17527 1.28684 1.28684 1.32130 1.38823
|
|
Alpha virt. eigenvalues -- 1.38823 1.60269 1.60269 1.75952 2.17689
|
|
Alpha virt. eigenvalues -- 2.67761 2.67761 2.73343 2.73343 2.76631
|
|
Alpha virt. eigenvalues -- 2.91609 2.91609 3.05700 3.17831 3.17831
|
|
Alpha virt. eigenvalues -- 3.23614 3.23614 3.29478 3.39245 3.39245
|
|
Alpha virt. eigenvalues -- 6.49209
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.70347 -40.49907 -10.42876 -7.89497 -7.89466
|
|
1 1 Na 1S 0.00000 0.99974 -0.00001 0.00003 0.00000
|
|
2 2S 0.00001 0.00091 -0.00011 0.00017 0.00000
|
|
3 3S 0.00021 -0.00043 -0.00334 0.00800 0.00000
|
|
4 4S -0.00001 0.00018 0.00013 0.00005 0.00000
|
|
5 5S 0.00000 -0.00005 0.00017 0.00257 0.00000
|
|
6 6S 0.00000 0.00001 -0.00002 -0.00033 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00001 -0.00012 -0.00012 0.00029 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00015 -0.00023 -0.00240 0.00437 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00062
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00006 -0.00015 -0.00079 0.00438 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00002 0.00004 0.00029 -0.00057 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.00001 -0.00009 0.00013 0.00000
|
|
22 12D 0 0.00005 -0.00009 -0.00084 0.00056 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
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 0.00005 -0.00006 -0.00076 0.00225 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00114
|
|
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 0.00009 0.00033 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
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 0.00002 -0.00002 -0.00023 -0.00035 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
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 0.00001 -0.00001 -0.00023 0.00068 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
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 Cl 1S 0.99953 0.00000 -0.28123 -0.00033 0.00000
|
|
52 2S 0.00199 -0.00002 0.97794 0.00164 0.00000
|
|
53 3S 0.00023 -0.00006 -0.00901 0.00051 0.00000
|
|
54 4S -0.00043 0.00002 0.08007 -0.00045 0.00000
|
|
55 5S -0.00023 0.00010 0.00610 -0.00025 0.00000
|
|
56 6S -0.00015 0.00046 0.00160 -0.01185 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.97300
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00002 0.00000 -0.00100 0.97283 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 -0.00650
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ -0.00003 0.00007 0.00038 -0.00749 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.05848
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00002 -0.00002 -0.00037 0.05897 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00414
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00014 -0.00026 -0.00234 0.00742 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 -0.00051
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00003 -0.00011 -0.00036 0.00151 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00003 -0.00028 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
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 -0.00001 -0.00001 0.00007 0.00048 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
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 -0.00004 0.00011 0.00065 -0.00192 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00100
|
|
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 0.00002 0.00003 -0.00008 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
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 -0.00004 -0.00014 0.00030 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
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
|
|
O O O O O
|
|
Eigenvalues -- -7.89466 -2.82117 -1.54400 -1.54400 -1.54381
|
|
1 1 Na 1S 0.00000 -0.24531 0.00000 0.00000 -0.00443
|
|
2 2S 0.00000 0.81914 0.00000 0.00000 0.01934
|
|
3 3S 0.00000 0.00702 0.00000 0.00000 -0.01862
|
|
4 4S 0.00000 0.24728 0.00000 0.00000 -0.00122
|
|
5 5S 0.00000 0.00102 0.00000 0.00000 0.00204
|
|
6 6S 0.00000 -0.00017 0.00000 0.00000 -0.00057
|
|
7 7PX 0.00000 0.00000 0.00000 0.99950 0.00000
|
|
8 7PY -0.00001 0.00000 0.99950 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.01538 0.00000 0.00000 0.99840
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.00066 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.00194 0.00000 0.00000 -0.00883
|
|
13 9PX 0.00000 0.00000 0.00000 0.00163 0.00000
|
|
14 9PY -0.00062 0.00000 0.00163 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00526 0.00000 0.00000 -0.00341
|
|
16 10PX 0.00000 0.00000 0.00000 -0.00083 0.00000
|
|
17 10PY 0.00052 0.00000 -0.00083 0.00000 0.00000
|
|
18 10PZ 0.00000 -0.00201 0.00000 0.00000 0.00080
|
|
19 11PX 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
20 11PY -0.00018 0.00000 0.00037 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00059 0.00000 0.00000 -0.00023
|
|
22 12D 0 0.00000 -0.00174 0.00000 0.00000 -0.01115
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00800 0.00000
|
|
24 12D-1 -0.00027 0.00000 -0.00800 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 0.00160 0.00000 0.00000 0.00033
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00367 0.00000
|
|
29 13D-1 -0.00114 0.00000 0.00367 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 -0.00005 0.00000 0.00000 -0.00075
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.00084 0.00000
|
|
34 14D-1 0.00029 0.00000 -0.00084 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 -0.00113 0.00000 0.00000 -0.00355
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.00208 0.00000
|
|
39 15F-1 -0.00006 0.00000 -0.00208 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 0.00060 0.00000 0.00000 0.00003
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00049 0.00000
|
|
46 16F-1 -0.00070 0.00000 0.00049 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 Cl 1S 0.00000 0.00014 0.00000 0.00000 0.00188
|
|
52 2S 0.00000 -0.00048 0.00000 0.00000 -0.00715
|
|
53 3S 0.00000 0.00077 0.00000 0.00000 0.01216
|
|
54 4S 0.00000 -0.00033 0.00000 0.00000 0.00060
|
|
55 5S 0.00000 0.00412 0.00000 0.00000 0.01817
|
|
56 6S 0.00000 -0.00823 0.00000 0.00000 0.00927
|
|
57 7PX 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
58 7PY 0.97300 0.00000 -0.00062 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00036 0.00000 0.00000 0.00406
|
|
60 8PX 0.00000 0.00000 0.00000 0.00133 0.00000
|
|
61 8PY -0.00650 0.00000 0.00133 0.00000 0.00000
|
|
62 8PZ 0.00000 -0.00296 0.00000 0.00000 -0.01020
|
|
63 9PX 0.00000 0.00000 0.00000 0.00043 0.00000
|
|
64 9PY 0.05848 0.00000 0.00043 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00032 0.00000 0.00000 -0.00284
|
|
66 10PX 0.00000 0.00000 0.00000 0.00291 0.00000
|
|
67 10PY 0.00414 0.00000 0.00291 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00095 0.00000 0.00000 -0.00946
|
|
69 11PX 0.00000 0.00000 0.00000 -0.00060 0.00000
|
|
70 11PY -0.00051 0.00000 -0.00060 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00257 0.00000 0.00000 -0.00138
|
|
72 12D 0 0.00000 0.00015 0.00000 0.00000 0.00140
|
|
73 12D+1 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
74 12D-1 -0.00020 0.00000 -0.00028 0.00000 0.00000
|
|
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 0.00118 0.00000 0.00000 0.00239
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78 13D+1 0.00000 0.00000 0.00000 -0.00097 0.00000
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79 13D-1 0.00035 0.00000 -0.00097 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 -0.00144 0.00000 0.00000 0.00005
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83 14D+1 0.00000 0.00000 0.00000 -0.00237 0.00000
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84 14D-1 -0.00100 0.00000 -0.00237 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 -0.00066 0.00000 0.00000 -0.00128
|
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88 15F+1 0.00000 0.00000 0.00000 0.00019 0.00000
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89 15F-1 -0.00004 0.00000 0.00019 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 0.00100 0.00000 0.00000 0.00186
|
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95 16F+1 0.00000 0.00000 0.00000 0.00055 0.00000
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96 16F-1 0.00018 0.00000 0.00055 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
|
|
O O O O V
|
|
Eigenvalues -- -0.94200 -0.36965 -0.35332 -0.35332 -0.02036
|
|
1 1 Na 1S 0.00565 -0.01632 0.00000 0.00000 0.01611
|
|
2 2S -0.02349 0.06913 0.00000 0.00000 -0.06664
|
|
3 3S 0.02632 -0.16331 0.00000 0.00000 0.14529
|
|
4 4S -0.01432 0.05774 0.00000 0.00000 -0.07377
|
|
5 5S -0.00378 0.01926 0.00000 0.00000 0.40357
|
|
6 6S 0.00055 -0.00453 0.00000 0.00000 0.43608
|
|
7 7PX 0.00000 0.00000 -0.02946 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.02946 0.00000
|
|
9 7PZ -0.05721 0.08577 0.00000 0.00000 0.05553
|
|
10 8PX 0.00000 0.00000 0.03009 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.03009 0.00000
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|
12 8PZ 0.01619 -0.07191 0.00000 0.00000 -0.05925
|
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13 9PX 0.00000 0.00000 0.00399 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00399 0.00000
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15 9PZ 0.00392 -0.02490 0.00000 0.00000 -0.19594
|
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16 10PX 0.00000 0.00000 -0.00302 0.00000 0.00000
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|
17 10PY 0.00000 0.00000 0.00000 -0.00302 0.00000
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|
18 10PZ -0.00210 0.01282 0.00000 0.00000 -0.19718
|
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19 11PX 0.00000 0.00000 0.00052 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00052 0.00000
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|
21 11PZ 0.00051 -0.00459 0.00000 0.00000 -0.13942
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22 12D 0 0.01214 -0.04147 0.00000 0.00000 0.00452
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23 12D+1 0.00000 0.00000 0.02272 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.02272 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 0.00035 -0.00538 0.00000 0.00000 0.01244
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28 13D+1 0.00000 0.00000 -0.00149 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 -0.00149 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 -0.00005 0.00056 0.00000 0.00000 0.07309
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33 14D+1 0.00000 0.00000 -0.00022 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 -0.00022 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 0.00589 -0.01779 0.00000 0.00000 -0.00046
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38 15F+1 0.00000 0.00000 0.00965 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00965 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 -0.00131 0.00231 0.00000 0.00000 0.00360
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45 16F+1 0.00000 0.00000 -0.00570 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 -0.00570 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 Cl 1S 0.08231 0.00554 0.00000 0.00000 -0.00305
|
|
52 2S -0.30988 -0.01919 0.00000 0.00000 0.01113
|
|
53 3S 0.58400 0.04743 0.00000 0.00000 -0.02435
|
|
54 4S 0.06619 0.00836 0.00000 0.00000 -0.00368
|
|
55 5S 0.40345 0.06593 0.00000 0.00000 -0.01705
|
|
56 6S 0.02038 0.03663 0.00000 0.00000 -0.05765
|
|
57 7PX 0.00000 0.00000 -0.24468 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.24468 0.00000
|
|
59 7PZ 0.00622 -0.24266 0.00000 0.00000 -0.02257
|
|
60 8PX 0.00000 0.00000 0.51088 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.51088 0.00000
|
|
62 8PZ -0.01184 0.50203 0.00000 0.00000 0.04626
|
|
63 9PX 0.00000 0.00000 0.23880 0.00000 0.00000
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64 9PY 0.00000 0.00000 0.00000 0.23880 0.00000
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|
65 9PZ -0.00319 0.23529 0.00000 0.00000 0.02276
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|
66 10PX 0.00000 0.00000 0.37207 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.37207 0.00000
|
|
68 10PZ -0.01412 0.33729 0.00000 0.00000 0.05107
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|
69 11PX 0.00000 0.00000 0.05358 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.05358 0.00000
|
|
71 11PZ 0.00290 0.02452 0.00000 0.00000 0.02750
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|
72 12D 0 0.00113 -0.00608 0.00000 0.00000 0.00078
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|
73 12D+1 0.00000 0.00000 -0.00477 0.00000 0.00000
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74 12D-1 0.00000 0.00000 0.00000 -0.00477 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 0.00570 -0.01265 0.00000 0.00000 0.00020
|
|
78 13D+1 0.00000 0.00000 -0.01030 0.00000 0.00000
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79 13D-1 0.00000 0.00000 0.00000 -0.01030 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 0.00481 -0.01795 0.00000 0.00000 -0.00449
|
|
83 14D+1 0.00000 0.00000 -0.01483 0.00000 0.00000
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|
84 14D-1 0.00000 0.00000 0.00000 -0.01483 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 0.00027 -0.00099 0.00000 0.00000 -0.00023
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|
88 15F+1 0.00000 0.00000 0.00040 0.00000 0.00000
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89 15F-1 0.00000 0.00000 0.00000 0.00040 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 -0.00394 0.01070 0.00000 0.00000 0.00200
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|
95 16F+1 0.00000 0.00000 0.00530 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00530 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
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.01018 0.01018 0.01308 0.02577 0.03499
|
|
1 1 Na 1S 0.00000 0.00000 0.01181 0.00501 0.00000
|
|
2 2S 0.00000 0.00000 -0.04832 -0.01031 0.00000
|
|
3 3S 0.00000 0.00000 0.09788 0.27172 0.00000
|
|
4 4S 0.00000 0.00000 -0.05926 -0.02816 0.00000
|
|
5 5S 0.00000 0.00000 1.60953 1.85427 0.00000
|
|
6 6S 0.00000 0.00000 -1.06480 -1.46798 0.00000
|
|
7 7PX -0.01993 0.00000 0.00000 0.00000 -0.04203
|
|
8 7PY 0.00000 -0.01993 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.03332 0.02729 0.00000
|
|
10 8PX -0.00446 0.00000 0.00000 0.00000 0.12305
|
|
11 8PY 0.00000 -0.00446 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.08233 0.18202 0.00000
|
|
13 9PX 0.17474 0.00000 0.00000 0.00000 -0.35015
|
|
14 9PY 0.00000 0.17474 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.56839 0.59778 0.00000
|
|
16 10PX -0.46779 0.00000 0.00000 0.00000 2.08808
|
|
17 10PY 0.00000 -0.46779 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -1.20361 0.14930 0.00000
|
|
19 11PX 1.25370 0.00000 0.00000 0.00000 -1.69583
|
|
20 11PY 0.00000 1.25370 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 1.48609 -0.72660 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.05168 0.04976 0.00000
|
|
23 12D+1 -0.01984 0.00000 0.00000 0.00000 -0.03126
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|
24 12D-1 0.00000 -0.01984 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 0.00000 0.00000 0.24751 0.22139 0.00000
|
|
28 13D+1 0.03217 0.00000 0.00000 0.00000 -0.01443
|
|
29 13D-1 0.00000 0.03217 0.00000 0.00000 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
|
|
32 14D 0 0.00000 0.00000 -0.13560 0.39050 0.00000
|
|
33 14D+1 -0.29170 0.00000 0.00000 0.00000 -0.42713
|
|
34 14D-1 0.00000 -0.29170 0.00000 0.00000 0.00000
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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
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37 15F 0 0.00000 0.00000 -0.00864 0.00204 0.00000
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38 15F+1 0.00710 0.00000 0.00000 0.00000 -0.00418
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39 15F-1 0.00000 0.00710 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 0.00000 0.00000 0.05753 0.07469 0.00000
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|
45 16F+1 -0.00703 0.00000 0.00000 0.00000 -0.00346
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46 16F-1 0.00000 -0.00703 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 Cl 1S 0.00000 0.00000 -0.00267 0.00149 0.00000
|
|
52 2S 0.00000 0.00000 0.00846 -0.01039 0.00000
|
|
53 3S 0.00000 0.00000 -0.02392 0.00352 0.00000
|
|
54 4S 0.00000 0.00000 -0.00346 0.00388 0.00000
|
|
55 5S 0.00000 0.00000 -0.01109 0.09495 0.00000
|
|
56 6S 0.00000 0.00000 -0.64023 -1.39060 0.00000
|
|
57 7PX 0.01019 0.00000 0.00000 0.00000 0.01237
|
|
58 7PY 0.00000 0.01019 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.01482 -0.00597 0.00000
|
|
60 8PX -0.01490 0.00000 0.00000 0.00000 -0.02895
|
|
61 8PY 0.00000 -0.01490 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.02323 -0.01387 0.00000
|
|
63 9PX -0.01155 0.00000 0.00000 0.00000 -0.01225
|
|
64 9PY 0.00000 -0.01155 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.01642 0.00967 0.00000
|
|
66 10PX -0.04239 0.00000 0.00000 0.00000 -0.01298
|
|
67 10PY 0.00000 -0.04239 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.04548 0.19505 0.00000
|
|
69 11PX 0.08475 0.00000 0.00000 0.00000 0.07933
|
|
70 11PY 0.00000 0.08475 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.30480 0.35545 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00045 0.00108 0.00000
|
|
73 12D+1 -0.00045 0.00000 0.00000 0.00000 -0.00234
|
|
74 12D-1 0.00000 -0.00045 0.00000 0.00000 0.00000
|
|
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 0.00208 0.00129 0.00000
|
|
78 13D+1 -0.00194 0.00000 0.00000 0.00000 0.00007
|
|
79 13D-1 0.00000 -0.00194 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 0.00000 0.00000 0.01481 -0.05458 0.00000
|
|
83 14D+1 0.00454 0.00000 0.00000 0.00000 -0.01719
|
|
84 14D-1 0.00000 0.00454 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 0.00092 -0.00229 0.00000
|
|
88 15F+1 -0.00013 0.00000 0.00000 0.00000 0.00010
|
|
89 15F-1 0.00000 -0.00013 0.00000 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 0.00000 0.00000 -0.00270 0.00843 0.00000
|
|
95 16F+1 0.00041 0.00000 0.00000 0.00000 0.00070
|
|
96 16F-1 0.00000 0.00041 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
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.03499 0.04811 0.06639 0.06639 0.07559
|
|
1 1 Na 1S 0.00000 0.00967 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.05230 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.08865 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.03319 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.10612 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -0.26333 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.04203 0.00000 0.00000 0.00000 -0.01079
|
|
9 7PZ 0.00000 0.01685 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.12305 0.00000 0.00000 0.00000 0.04963
|
|
12 8PZ 0.00000 -0.00332 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY -0.35015 0.00000 0.00000 0.00000 0.19204
|
|
15 9PZ 0.00000 -1.45395 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 2.08808 0.00000 0.00000 0.00000 1.39604
|
|
18 10PZ 0.00000 2.32122 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -1.69583 0.00000 0.00000 0.00000 -0.64628
|
|
21 11PZ 0.00000 -1.53500 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.04867 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.03126 0.00000 0.00000 0.00000 0.06821
|
|
25 12D+2 0.00000 0.00000 0.10938 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.10938 0.00000
|
|
27 13D 0 0.00000 -0.15360 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.01443 0.00000 0.00000 0.00000 -0.18450
|
|
30 13D+2 0.00000 0.00000 -0.29206 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.29206 0.00000
|
|
32 14D 0 0.00000 -0.74521 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.42713 0.00000 0.00000 0.00000 1.49770
|
|
35 14D+2 0.00000 0.00000 1.14842 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 1.14842 0.00000
|
|
37 15F 0 0.00000 -0.00232 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.00418 0.00000 0.00000 0.00000 -0.02690
|
|
40 15F+2 0.00000 0.00000 0.02895 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.02895 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 -0.06486 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.00346 0.00000 0.00000 0.00000 0.04651
|
|
47 16F+2 0.00000 0.00000 -0.09711 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.09711 0.00000
|
|
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 Cl 1S 0.00000 -0.00427 0.00000 0.00000 0.00000
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52 2S 0.00000 0.01685 0.00000 0.00000 0.00000
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53 3S 0.00000 -0.03244 0.00000 0.00000 0.00000
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54 4S 0.00000 -0.00625 0.00000 0.00000 0.00000
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55 5S 0.00000 -0.05188 0.00000 0.00000 0.00000
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56 6S 0.00000 1.06347 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.01237 0.00000 0.00000 0.00000 0.02319
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59 7PZ 0.00000 -0.02021 0.00000 0.00000 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8PY -0.02895 0.00000 0.00000 0.00000 -0.09092
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62 8PZ 0.00000 0.06254 0.00000 0.00000 0.00000
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63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 9PY -0.01225 0.00000 0.00000 0.00000 -0.01686
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65 9PZ 0.00000 0.01749 0.00000 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10PY -0.01298 0.00000 0.00000 0.00000 0.09444
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68 10PZ 0.00000 -0.08056 0.00000 0.00000 0.00000
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69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11PY 0.07933 0.00000 0.00000 0.00000 -1.10371
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71 11PZ 0.00000 -0.09414 0.00000 0.00000 0.00000
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72 12D 0 0.00000 -0.00146 0.00000 0.00000 0.00000
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73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D-1 -0.00234 0.00000 0.00000 0.00000 0.00124
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75 12D+2 0.00000 0.00000 0.00231 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00231 0.00000
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77 13D 0 0.00000 0.00550 0.00000 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13D-1 0.00007 0.00000 0.00000 0.00000 -0.01256
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80 13D+2 0.00000 0.00000 0.00763 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00763 0.00000
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82 14D 0 0.00000 -0.00456 0.00000 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 14D-1 -0.01719 0.00000 0.00000 0.00000 0.03220
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85 14D+2 0.00000 0.00000 0.00502 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00502 0.00000
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87 15F 0 0.00000 -0.00027 0.00000 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-1 0.00010 0.00000 0.00000 0.00000 0.00121
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90 15F+2 0.00000 0.00000 0.00041 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00041 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 0.00134 0.00000 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-1 0.00070 0.00000 0.00000 0.00000 -0.00427
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97 16F+2 0.00000 0.00000 -0.00142 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 -0.00142 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
|
|
V V V V V
|
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Eigenvalues -- 0.07559 0.08020 0.10818 0.10921 0.10921
|
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1 1 Na 1S 0.00000 0.00872 0.00151 0.00000 0.00000
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2 2S 0.00000 -0.05490 -0.04572 0.00000 0.00000
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3 3S 0.00000 -0.29947 -0.80569 0.00000 0.00000
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4 4S 0.00000 -0.04432 0.00744 0.00000 0.00000
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5 5S 0.00000 -1.87437 -4.43929 0.00000 0.00000
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6 6S 0.00000 0.84218 1.01312 0.00000 0.00000
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7 7PX -0.01079 0.00000 0.00000 0.00000 0.09576
|
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8 7PY 0.00000 0.00000 0.00000 0.09576 0.00000
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9 7PZ 0.00000 0.03606 0.03364 0.00000 0.00000
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10 8PX 0.04963 0.00000 0.00000 0.00000 0.14093
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11 8PY 0.00000 0.00000 0.00000 0.14093 0.00000
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12 8PZ 0.00000 -0.02742 -0.63585 0.00000 0.00000
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13 9PX 0.19204 0.00000 0.00000 0.00000 -2.22945
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14 9PY 0.00000 0.00000 0.00000 -2.22945 0.00000
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15 9PZ 0.00000 -2.48932 -3.88211 0.00000 0.00000
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16 10PX 1.39604 0.00000 0.00000 0.00000 2.58672
|
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17 10PY 0.00000 0.00000 0.00000 2.58672 0.00000
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18 10PZ 0.00000 3.04335 0.70724 0.00000 0.00000
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19 11PX -0.64628 0.00000 0.00000 0.00000 -1.20777
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20 11PY 0.00000 0.00000 0.00000 -1.20777 0.00000
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21 11PZ 0.00000 -1.16848 -0.08091 0.00000 0.00000
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22 12D 0 0.00000 0.13954 -0.10646 0.00000 0.00000
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23 12D+1 0.06821 0.00000 0.00000 0.00000 -0.03958
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24 12D-1 0.00000 0.00000 0.00000 -0.03958 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 -0.63068 -0.69514 0.00000 0.00000
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28 13D+1 -0.18450 0.00000 0.00000 0.00000 0.33384
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29 13D-1 0.00000 0.00000 0.00000 0.33384 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 0.00000 1.10577 -0.91010 0.00000 0.00000
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33 14D+1 1.49770 0.00000 0.00000 0.00000 -0.40049
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34 14D-1 0.00000 0.00000 0.00000 -0.40049 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 0.01831 0.00719 0.00000 0.00000
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38 15F+1 -0.02690 0.00000 0.00000 0.00000 0.00214
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39 15F-1 0.00000 0.00000 0.00000 0.00214 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 -0.14073 -0.33839 0.00000 0.00000
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45 16F+1 0.04651 0.00000 0.00000 0.00000 -0.03270
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46 16F-1 0.00000 0.00000 0.00000 -0.03270 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 Cl 1S 0.00000 -0.00375 0.01069 0.00000 0.00000
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52 2S 0.00000 0.01146 -0.02000 0.00000 0.00000
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53 3S 0.00000 -0.03405 0.12095 0.00000 0.00000
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54 4S 0.00000 -0.00314 0.00952 0.00000 0.00000
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55 5S 0.00000 -0.00257 -0.22769 0.00000 0.00000
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56 6S 0.00000 1.42792 5.61947 0.00000 0.00000
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57 7PX 0.02319 0.00000 0.00000 0.00000 -0.02213
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58 7PY 0.00000 0.00000 0.00000 -0.02213 0.00000
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59 7PZ 0.00000 0.00136 -0.00193 0.00000 0.00000
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60 8PX -0.09092 0.00000 0.00000 0.00000 0.03948
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61 8PY 0.00000 0.00000 0.00000 0.03948 0.00000
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62 8PZ 0.00000 0.00393 0.10468 0.00000 0.00000
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63 9PX -0.01686 0.00000 0.00000 0.00000 0.02443
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64 9PY 0.00000 0.00000 0.00000 0.02443 0.00000
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65 9PZ 0.00000 -0.00285 -0.01156 0.00000 0.00000
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66 10PX 0.09444 0.00000 0.00000 0.00000 0.06389
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67 10PY 0.00000 0.00000 0.00000 0.06389 0.00000
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68 10PZ 0.00000 -0.00571 -0.63389 0.00000 0.00000
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69 11PX -1.10371 0.00000 0.00000 0.00000 0.24687
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70 11PY 0.00000 0.00000 0.00000 0.24687 0.00000
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71 11PZ 0.00000 -1.41026 -1.21298 0.00000 0.00000
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72 12D 0 0.00000 0.00489 0.00062 0.00000 0.00000
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73 12D+1 0.00124 0.00000 0.00000 0.00000 0.00486
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74 12D-1 0.00000 0.00000 0.00000 0.00486 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 -0.01864 0.01118 0.00000 0.00000
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78 13D+1 -0.01256 0.00000 0.00000 0.00000 0.01684
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79 13D-1 0.00000 0.00000 0.00000 0.01684 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 0.02205 0.14851 0.00000 0.00000
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83 14D+1 0.03220 0.00000 0.00000 0.00000 -0.01109
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84 14D-1 0.00000 0.00000 0.00000 -0.01109 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 -0.00147 0.00618 0.00000 0.00000
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88 15F+1 0.00121 0.00000 0.00000 0.00000 0.00017
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89 15F-1 0.00000 0.00000 0.00000 0.00017 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 0.00603 -0.02487 0.00000 0.00000
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95 16F+1 -0.00427 0.00000 0.00000 0.00000 -0.00189
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96 16F-1 0.00000 0.00000 0.00000 -0.00189 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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|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.16394 0.19048 0.19810 0.19810 0.21129
|
|
1 1 Na 1S -0.03399 0.03055 0.00000 0.00000 0.00000
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|
2 2S 0.10089 0.02651 0.00000 0.00000 0.00000
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|
3 3S -1.24808 4.05814 0.00000 0.00000 0.00000
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4 4S 0.17296 -0.09559 0.00000 0.00000 0.00000
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5 5S 2.18666 -0.36432 0.00000 0.00000 0.00000
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6 6S -0.58119 -0.29688 0.00000 0.00000 0.00000
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|
7 7PX 0.00000 0.00000 0.00393 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00393 0.00000
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|
9 7PZ -0.00874 0.05633 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.04563 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.04563 0.00000
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|
12 8PZ 0.59963 1.10197 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.51674 0.00000 0.00000
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|
14 9PY 0.00000 0.00000 0.00000 -1.51674 0.00000
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|
15 9PZ -0.90249 0.68870 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.51761 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.51761 0.00000
|
|
18 10PZ 1.48910 -1.17243 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.12117 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.12117 0.00000
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|
21 11PZ -0.70268 0.13819 0.00000 0.00000 0.00000
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22 12D 0 -0.07210 0.34955 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.09968 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.09968 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.25586
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.98173 0.02506 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 -1.10915 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 -1.10915 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 1.51080
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 -0.40677 -0.90140 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 -0.66569 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 -0.66569 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.83956
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.01923 0.09133 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 -0.03189 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 -0.03189 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.07008
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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 -0.02143 -0.15985 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 -0.15790 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 -0.15790 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.39358
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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 Cl 1S 0.00674 -0.00242 0.00000 0.00000 0.00000
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52 2S -0.03263 0.01667 0.00000 0.00000 0.00000
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53 3S 0.04142 -0.00612 0.00000 0.00000 0.00000
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54 4S 0.01173 -0.00457 0.00000 0.00000 0.00000
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|
55 5S 0.12470 0.11943 0.00000 0.00000 0.00000
|
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56 6S -1.16489 -2.08951 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.04478 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.04478 0.00000
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59 7PZ 0.04636 0.03878 0.00000 0.00000 0.00000
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60 8PX 0.00000 0.00000 -0.01459 0.00000 0.00000
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61 8PY 0.00000 0.00000 0.00000 -0.01459 0.00000
|
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62 8PZ -0.11142 -0.07221 0.00000 0.00000 0.00000
|
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63 9PX 0.00000 0.00000 -0.06213 0.00000 0.00000
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64 9PY 0.00000 0.00000 0.00000 -0.06213 0.00000
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65 9PZ -0.04677 -0.04740 0.00000 0.00000 0.00000
|
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66 10PX 0.00000 0.00000 -0.30493 0.00000 0.00000
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|
67 10PY 0.00000 0.00000 0.00000 -0.30493 0.00000
|
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68 10PZ 0.02773 0.28878 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 2.99226 0.00000 0.00000
|
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70 11PY 0.00000 0.00000 0.00000 2.99226 0.00000
|
|
71 11PZ 0.33912 3.43785 0.00000 0.00000 0.00000
|
|
72 12D 0 -0.00509 0.00080 0.00000 0.00000 0.00000
|
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73 12D+1 0.00000 0.00000 -0.00183 0.00000 0.00000
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74 12D-1 0.00000 0.00000 0.00000 -0.00183 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00691
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 -0.00205 0.09489 0.00000 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.10279 0.00000 0.00000
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79 13D-1 0.00000 0.00000 0.00000 0.10279 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00093
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 -0.03642 -0.55525 0.00000 0.00000 0.00000
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83 14D+1 0.00000 0.00000 -0.31127 0.00000 0.00000
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84 14D-1 0.00000 0.00000 0.00000 -0.31127 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.03600
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00029 -0.01729 0.00000 0.00000 0.00000
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88 15F+1 0.00000 0.00000 -0.00377 0.00000 0.00000
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89 15F-1 0.00000 0.00000 0.00000 -0.00377 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 -0.00231
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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 -0.00395 0.05910 0.00000 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00867 0.00000 0.00000
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96 16F-1 0.00000 0.00000 0.00000 0.00867 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00257
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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
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.21129 0.22887 0.22887 0.24587 0.25878
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.02560 0.00000
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2 2S 0.00000 0.00000 0.00000 -0.03826 0.00000
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3 3S 0.00000 0.00000 0.00000 1.70175 0.00000
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4 4S 0.00000 0.00000 0.00000 -0.14354 0.00000
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5 5S 0.00000 0.00000 0.00000 0.79373 0.00000
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6 6S 0.00000 0.00000 0.00000 -0.28693 0.00000
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7 7PX 0.00000 0.00000 -0.01454 0.00000 0.00000
|
|
8 7PY 0.00000 -0.01454 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.05053 0.00000
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10 8PX 0.00000 0.00000 -0.04855 0.00000 0.00000
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11 8PY 0.00000 -0.04855 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 -0.68806 0.00000
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13 9PX 0.00000 0.00000 -0.28127 0.00000 0.00000
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14 9PY 0.00000 -0.28127 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 3.29454 0.00000
|
|
16 10PX 0.00000 0.00000 -0.82856 0.00000 0.00000
|
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17 10PY 0.00000 -0.82856 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -2.19899 0.00000
|
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19 11PX 0.00000 0.00000 0.28688 0.00000 0.00000
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20 11PY 0.00000 0.28688 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.73495 0.00000
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22 12D 0 0.00000 0.00000 0.00000 -0.24879 0.00000
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23 12D+1 0.00000 0.00000 -0.15707 0.00000 0.00000
|
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24 12D-1 0.00000 -0.15707 0.00000 0.00000 0.00000
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86 14D-2 0.03600 0.00000 0.00000 0.00000 0.00000
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91 15F-2 -0.00231 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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V V V V V
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Eigenvalues -- 0.25878 0.26583 0.26583 0.29137 0.32292
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1 1 Na 1S 0.00000 0.00000 0.00000 -0.02022 0.00000
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2 2S 0.00000 0.00000 0.00000 0.02126 0.00000
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5 5S 0.00000 0.00000 0.00000 -4.27115 0.00000
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6 6S 0.00000 0.00000 0.00000 0.53724 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -1.77436
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.27841
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31 13D-2 0.00000 0.00000 0.49045 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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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.42106
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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 1.20408 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 1.20408 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 1.23921 0.00000 0.00000 0.00000 0.00000
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51 2 Cl 1S 0.00000 0.00000 0.00000 -0.01184 0.00000
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52 2S 0.00000 0.00000 0.00000 0.06379 0.00000
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53 3S 0.00000 0.00000 0.00000 -0.06255 0.00000
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54 4S 0.00000 0.00000 0.00000 -0.01971 0.00000
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55 5S 0.00000 0.00000 0.00000 -0.25862 0.00000
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56 6S 0.00000 0.00000 0.00000 7.99415 0.00000
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61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.00000 -0.33668
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67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10PZ 0.00000 0.00000 0.00000 -0.45512 0.00000
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69 11PX 0.00000 0.00000 0.00000 0.00000 -0.69540
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70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11PZ 0.00000 0.00000 0.00000 -0.44136 0.00000
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72 12D 0 0.00000 0.00000 0.00000 0.00090 0.00000
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81 13D-2 0.00000 0.00000 0.06580 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00000 0.28096
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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 -0.10496 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 -0.10496 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.00000 0.00031 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 -0.00559 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 -0.00559 0.00000 0.00000
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93 15F-3 0.00610 0.00000 0.00000 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00139
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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 0.00580 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00580 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 -0.01221 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
|
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V V V V V
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Eigenvalues -- 0.32292 0.34375 0.34375 0.35417 0.46015
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1 1 Na 1S 0.00000 0.00000 0.00000 -0.03204 -0.03112
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2 2S 0.00000 0.00000 0.00000 -0.09048 0.15538
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3 3S 0.00000 0.00000 0.00000 -5.64111 -0.26657
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4 4S 0.00000 0.00000 0.00000 0.13057 0.14013
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5 5S 0.00000 0.00000 0.00000 -1.69833 -2.93343
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6 6S 0.00000 0.00000 0.00000 0.36766 0.44303
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7 7PX 0.00000 -0.05163 0.00000 0.00000 0.00000
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8 7PY 0.19481 0.00000 -0.05163 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 -0.10843 0.19412
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10 8PX 0.00000 0.37708 0.00000 0.00000 0.00000
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11 8PY -1.77436 0.00000 0.37708 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 -2.79025 -0.40656
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13 9PX 0.00000 1.07193 0.00000 0.00000 0.00000
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14 9PY 3.01823 0.00000 1.07193 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 -2.10321 -2.77748
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16 10PX 0.00000 0.17758 0.00000 0.00000 0.00000
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17 10PY -1.73341 0.00000 0.17758 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.30764 0.04373
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19 11PX 0.00000 -0.05580 0.00000 0.00000 0.00000
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20 11PY 0.70237 0.00000 -0.05580 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.05882 0.03552
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22 12D 0 0.00000 0.00000 0.00000 -1.00709 1.38798
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23 12D+1 0.00000 -0.12377 0.00000 0.00000 0.00000
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24 12D-1 0.22696 0.00000 -0.12377 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 0.00000 0.00000 0.00000 0.00537 -2.92268
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28 13D+1 0.00000 1.66585 0.00000 0.00000 0.00000
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29 13D-1 0.27841 0.00000 1.66585 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 0.00000 0.00000 0.00000 -0.05824 0.01105
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33 14D+1 0.00000 0.23650 0.00000 0.00000 0.00000
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34 14D-1 0.26296 0.00000 0.23650 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 0.00000 0.00000 0.00000 -0.52465 0.28234
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38 15F+1 0.00000 -0.30370 0.00000 0.00000 0.00000
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39 15F-1 0.00621 0.00000 -0.30370 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 0.00000 0.00000 0.00000 1.07633 -1.00742
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45 16F+1 0.00000 1.76621 0.00000 0.00000 0.00000
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46 16F-1 0.42106 0.00000 1.76621 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 Cl 1S 0.00000 0.00000 0.00000 -0.01707 0.00874
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52 2S 0.00000 0.00000 0.00000 0.12635 -0.00502
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53 3S 0.00000 0.00000 0.00000 -0.03410 0.12394
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54 4S 0.00000 0.00000 0.00000 -0.04482 0.01369
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55 5S 0.00000 0.00000 0.00000 -1.79573 0.13570
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56 6S 0.00000 0.00000 0.00000 8.48900 4.34933
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57 7PX 0.00000 0.06820 0.00000 0.00000 0.00000
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58 7PY -0.00142 0.00000 0.06820 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.04492 0.06086
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60 8PX 0.00000 0.05084 0.00000 0.00000 0.00000
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61 8PY 0.07875 0.00000 0.05084 0.00000 0.00000
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62 8PZ 0.00000 0.00000 0.00000 0.11929 -0.08538
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63 9PX 0.00000 -0.10550 0.00000 0.00000 0.00000
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64 9PY -0.01002 0.00000 -0.10550 0.00000 0.00000
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65 9PZ 0.00000 0.00000 0.00000 -0.07289 -0.07986
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66 10PX 0.00000 -1.22065 0.00000 0.00000 0.00000
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67 10PY -0.33668 0.00000 -1.22065 0.00000 0.00000
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68 10PZ 0.00000 0.00000 0.00000 -2.34346 0.07614
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69 11PX 0.00000 -1.35095 0.00000 0.00000 0.00000
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70 11PY -0.69540 0.00000 -1.35095 0.00000 0.00000
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71 11PZ 0.00000 0.00000 0.00000 -2.66437 -0.08191
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72 12D 0 0.00000 0.00000 0.00000 -0.03061 -0.06138
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73 12D+1 0.00000 -0.02174 0.00000 0.00000 0.00000
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74 12D-1 0.02749 0.00000 -0.02174 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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79 13D-1 -0.02341 0.00000 -0.10398 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 0.83971 -0.76651
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83 14D+1 0.00000 0.22604 0.00000 0.00000 0.00000
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84 14D-1 0.28096 0.00000 0.22604 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 0.02903 -0.00787
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88 15F+1 0.00000 -0.01013 0.00000 0.00000 0.00000
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89 15F-1 -0.00418 0.00000 -0.01013 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 -0.12826 0.05356
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95 16F+1 0.00000 0.03759 0.00000 0.00000 0.00000
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96 16F-1 -0.00139 0.00000 0.03759 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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51 52 53 54 55
|
|
V V V V V
|
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Eigenvalues -- 0.49537 0.49537 0.50483 0.50483 0.53346
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1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.02774
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56 57 58 59 60
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V V V V V
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Eigenvalues -- 0.55371 0.55371 0.62934 0.62934 0.63146
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86 14D-2 -0.09652 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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61 62 63 64 65
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V V V V V
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Eigenvalues -- 0.71806 0.71806 0.72303 0.72303 0.78366
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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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85 14D+2 0.00000 0.00000 0.00000 -0.29477 0.00000
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86 14D-2 0.00000 0.00000 -0.29477 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-1 0.00000 0.00000 0.00000 0.00000 0.06789
|
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90 15F+2 0.00000 0.00000 0.00000 -0.01848 0.00000
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91 15F-2 0.00000 0.00000 -0.01848 0.00000 0.00000
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92 15F+3 0.00000 -0.00040 0.00000 0.00000 0.00000
|
|
93 15F-3 -0.00040 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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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 -0.22278
|
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97 16F+2 0.00000 0.00000 0.00000 0.02144 0.00000
|
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98 16F-2 0.00000 0.00000 0.02144 0.00000 0.00000
|
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99 16F+3 0.00000 0.01119 0.00000 0.00000 0.00000
|
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100 16F-3 0.01119 0.00000 0.00000 0.00000 0.00000
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|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 0.78366 0.87493 0.87493 0.87932 1.00695
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.08073 -0.03415
|
|
2 2S 0.00000 0.00000 0.00000 0.14100 -0.08905
|
|
3 3S 0.00000 0.00000 0.00000 12.93765 -6.21442
|
|
4 4S 0.00000 0.00000 0.00000 -0.35868 0.14966
|
|
5 5S 0.00000 0.00000 0.00000 0.91239 -2.75620
|
|
6 6S 0.00000 0.00000 0.00000 -0.20039 0.32967
|
|
7 7PX -0.01409 0.00000 0.02514 0.00000 0.00000
|
|
8 7PY 0.00000 0.02514 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.20449 -0.17152
|
|
10 8PX 0.96379 0.00000 -1.18880 0.00000 0.00000
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|
11 8PY 0.00000 -1.18880 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 0.00000 8.49172 -3.58447
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13 9PX -0.01048 0.00000 -0.58309 0.00000 0.00000
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14 9PY 0.00000 -0.58309 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 3.17725 -3.84938
|
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16 10PX -0.03063 0.00000 0.41910 0.00000 0.00000
|
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17 10PY 0.00000 0.41910 0.00000 0.00000 0.00000
|
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18 10PZ 0.00000 0.00000 0.00000 -0.69464 0.20993
|
|
19 11PX 0.02149 0.00000 -0.14813 0.00000 0.00000
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|
20 11PY 0.00000 -0.14813 0.00000 0.00000 0.00000
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|
21 11PZ 0.00000 0.00000 0.00000 0.08277 -0.00624
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22 12D 0 0.00000 0.00000 0.00000 3.64044 -0.72534
|
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23 12D+1 1.17160 0.00000 -0.99520 0.00000 0.00000
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24 12D-1 0.00000 -0.99520 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 0.00000 0.00000 0.00000 1.49369 -1.79879
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28 13D+1 -0.04478 0.00000 -1.07630 0.00000 0.00000
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29 13D-1 0.00000 -1.07630 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 0.00000 0.00000 0.00000 -0.16008 -0.45985
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33 14D+1 -0.04292 0.00000 0.23026 0.00000 0.00000
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34 14D-1 0.00000 0.23026 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 0.00000 0.00000 0.00000 2.32787 0.26988
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38 15F+1 1.86101 0.00000 -0.78349 0.00000 0.00000
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39 15F-1 0.00000 -0.78349 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 0.00000 0.00000 0.00000 -0.70770 -0.61808
|
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45 16F+1 -0.90943 0.00000 -0.45851 0.00000 0.00000
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46 16F-1 0.00000 -0.45851 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 Cl 1S 0.00000 0.00000 0.00000 -0.02894 0.03794
|
|
52 2S 0.00000 0.00000 0.00000 0.16668 0.04986
|
|
53 3S 0.00000 0.00000 0.00000 -0.14049 0.68340
|
|
54 4S 0.00000 0.00000 0.00000 0.00168 0.04997
|
|
55 5S 0.00000 0.00000 0.00000 -2.69537 -1.35711
|
|
56 6S 0.00000 0.00000 0.00000 -12.43602 10.80770
|
|
57 7PX 0.07901 0.00000 0.10552 0.00000 0.00000
|
|
58 7PY 0.00000 0.10552 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.03621 -0.09400
|
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60 8PX -0.40460 0.00000 -1.40549 0.00000 0.00000
|
|
61 8PY 0.00000 -1.40549 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 -0.22456 1.48210
|
|
63 9PX -0.06175 0.00000 0.01080 0.00000 0.00000
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|
64 9PY 0.00000 0.01080 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.05864 -0.01422
|
|
66 10PX -0.46523 0.00000 3.53466 0.00000 0.00000
|
|
67 10PY 0.00000 3.53466 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 7.40932 -4.82405
|
|
69 11PX -0.18388 0.00000 -0.27769 0.00000 0.00000
|
|
70 11PY 0.00000 -0.27769 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 3.14353 -1.20785
|
|
72 12D 0 0.00000 0.00000 0.00000 0.09503 0.09896
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|
73 12D+1 -0.04287 0.00000 -0.05419 0.00000 0.00000
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74 12D-1 0.00000 -0.05419 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 0.00000 0.00000 0.00000 0.07751 0.45815
|
|
78 13D+1 -0.27215 0.00000 0.03327 0.00000 0.00000
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|
79 13D-1 0.00000 0.03327 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
|
|
82 14D 0 0.00000 0.00000 0.00000 -2.72460 0.79929
|
|
83 14D+1 1.49741 0.00000 -1.51587 0.00000 0.00000
|
|
84 14D-1 0.00000 -1.51587 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 0.00000 0.00000 0.00000 -0.06743 0.02178
|
|
88 15F+1 0.06789 0.00000 -0.02411 0.00000 0.00000
|
|
89 15F-1 0.00000 -0.02411 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
|
|
94 16F 0 0.00000 0.00000 0.00000 0.29607 -0.09081
|
|
95 16F+1 -0.22278 0.00000 0.04292 0.00000 0.00000
|
|
96 16F-1 0.00000 0.04292 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
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 1.08663 1.08663 1.15801 1.17527 1.17527
|
|
1 1 Na 1S 0.00000 0.00000 -0.00954 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03144 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.09927 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.25005 0.00000 0.00000
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|
5 5S 0.00000 0.00000 -0.37213 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.09102 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.02735
|
|
8 7PY 0.00000 0.00000 0.00000 0.02735 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.08964 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.25391
|
|
11 8PY 0.00000 0.00000 0.00000 0.25391 0.00000
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|
12 8PZ 0.00000 0.00000 -0.72466 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 1.05925
|
|
14 9PY 0.00000 0.00000 0.00000 1.05925 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.83685 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.02482
|
|
17 10PY 0.00000 0.00000 0.00000 -0.02482 0.00000
|
|
18 10PZ 0.00000 0.00000 0.24768 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.03336
|
|
20 11PY 0.00000 0.00000 0.00000 0.03336 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.04505 0.00000 0.00000
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|
22 12D 0 0.00000 0.00000 0.49891 0.00000 0.00000
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|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.25312
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.25312 0.00000
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|
25 12D+2 0.00000 -0.08769 0.00000 0.00000 0.00000
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|
26 12D-2 -0.08769 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.54740 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 1.03607
|
|
29 13D-1 0.00000 0.00000 0.00000 1.03607 0.00000
|
|
30 13D+2 0.00000 0.26673 0.00000 0.00000 0.00000
|
|
31 13D-2 0.26673 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.09236 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.25380
|
|
34 14D-1 0.00000 0.00000 0.00000 0.25380 0.00000
|
|
35 14D+2 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00028 0.00000 0.00000 0.00000 0.00000
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|
37 15F 0 0.00000 0.00000 0.75680 0.00000 0.00000
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|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.62798
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39 15F-1 0.00000 0.00000 0.00000 -0.62798 0.00000
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40 15F+2 0.00000 -0.31182 0.00000 0.00000 0.00000
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41 15F-2 -0.31182 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 -0.34579 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.85072
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46 16F-1 0.00000 0.00000 0.00000 0.85072 0.00000
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|
47 16F+2 0.00000 0.45366 0.00000 0.00000 0.00000
|
|
48 16F-2 0.45366 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 Cl 1S 0.00000 0.00000 -0.02302 0.00000 0.00000
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|
52 2S 0.00000 0.00000 -0.02145 0.00000 0.00000
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|
53 3S 0.00000 0.00000 -0.39916 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 -0.01890 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -0.40106 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 2.81669 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.02778
|
|
58 7PY 0.00000 0.00000 0.00000 -0.02778 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.05978 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.26880
|
|
61 8PY 0.00000 0.00000 0.00000 0.26880 0.00000
|
|
62 8PZ 0.00000 0.00000 0.86089 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.01909
|
|
64 9PY 0.00000 0.00000 0.00000 0.01909 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00575 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 -0.57157
|
|
67 10PY 0.00000 0.00000 0.00000 -0.57157 0.00000
|
|
68 10PZ 0.00000 0.00000 -1.30687 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 -1.27593
|
|
70 11PY 0.00000 0.00000 0.00000 -1.27593 0.00000
|
|
71 11PZ 0.00000 0.00000 -0.88755 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.11345 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 -0.20459
|
|
74 12D-1 0.00000 0.00000 0.00000 -0.20459 0.00000
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|
75 12D+2 0.00000 0.20119 0.00000 0.00000 0.00000
|
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76 12D-2 0.20119 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00000 0.00000 -1.08942 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.00000 -1.32005
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79 13D-1 0.00000 0.00000 0.00000 -1.32005 0.00000
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80 13D+2 0.00000 1.24136 0.00000 0.00000 0.00000
|
|
81 13D-2 1.24136 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 1.39864 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00000 1.39991
|
|
84 14D-1 0.00000 0.00000 0.00000 1.39991 0.00000
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|
85 14D+2 0.00000 -1.13616 0.00000 0.00000 0.00000
|
|
86 14D-2 -1.13616 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 -0.08149 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00000 0.00000 -0.01833
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89 15F-1 0.00000 0.00000 0.00000 -0.01833 0.00000
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90 15F+2 0.00000 0.01248 0.00000 0.00000 0.00000
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91 15F-2 0.01248 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 0.49397 0.00000 0.00000
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|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.11401
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|
96 16F-1 0.00000 0.00000 0.00000 0.11401 0.00000
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|
97 16F+2 0.00000 -0.06892 0.00000 0.00000 0.00000
|
|
98 16F-2 -0.06892 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
|
|
V V V V V
|
|
Eigenvalues -- 1.28684 1.28684 1.32130 1.38823 1.38823
|
|
1 1 Na 1S 0.00000 0.00000 0.01986 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.44440 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -3.40311 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.32305 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.17259 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.20609 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 -0.22090 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 -1.27970 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 -2.03146 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 0.41752 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 -0.06508 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.10244 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 0.27454
|
|
26 12D-2 0.00000 0.00000 0.00000 0.27454 0.00000
|
|
27 13D 0 0.00000 0.00000 -1.03819 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
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|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00279
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00279 0.00000
|
|
32 14D 0 0.00000 0.00000 0.01065 0.00000 0.00000
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33 14D+1 0.00000 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 -0.00266
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.00266 0.00000
|
|
37 15F 0 0.00000 0.00000 0.16081 0.00000 0.00000
|
|
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 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.52407
|
|
41 15F-2 0.00000 0.00000 0.00000 0.52407 0.00000
|
|
42 15F+3 0.00000 -0.08504 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.08504 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.31714 0.00000 0.00000
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|
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
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|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.12733
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.12733 0.00000
|
|
49 16F+3 0.00000 -0.03876 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.03876 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 0.01559 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.04381 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.32976 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.03503 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -1.02013 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 5.27815 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 -0.05670 0.00000 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.46435 0.00000 0.00000
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63 9PX 0.00000 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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65 9PZ 0.00000 0.00000 0.06817 0.00000 0.00000
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66 10PX 0.00000 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 0.00000 -1.55752 0.00000 0.00000
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69 11PX 0.00000 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 0.00000 -1.33911 0.00000 0.00000
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72 12D 0 0.00000 0.00000 -0.13588 0.00000 0.00000
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73 12D+1 0.00000 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 0.02171
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76 12D-2 0.00000 0.00000 0.00000 0.02171 0.00000
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77 13D 0 0.00000 0.00000 -0.61308 0.00000 0.00000
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78 13D+1 0.00000 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 0.11509
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81 13D-2 0.00000 0.00000 0.00000 0.11509 0.00000
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82 14D 0 0.00000 0.00000 1.12570 0.00000 0.00000
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83 14D+1 0.00000 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 -0.30743
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86 14D-2 0.00000 0.00000 0.00000 -0.30743 0.00000
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87 15F 0 0.00000 0.00000 0.15782 0.00000 0.00000
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88 15F+1 0.00000 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 -0.19070
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91 15F-2 0.00000 0.00000 0.00000 -0.19070 0.00000
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92 15F+3 0.00000 -0.19621 0.00000 0.00000 0.00000
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93 15F-3 -0.19621 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 -0.97911 0.00000 0.00000
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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 1.22597
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98 16F-2 0.00000 0.00000 0.00000 1.22597 0.00000
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99 16F+3 0.00000 1.13306 0.00000 0.00000 0.00000
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100 16F-3 1.13306 0.00000 0.00000 0.00000 0.00000
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81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 1.60269 1.60269 1.75952 2.17689 2.67761
|
|
1 1 Na 1S 0.00000 0.00000 0.10862 -0.01512 0.00000
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2 2S 0.00000 0.00000 -0.34353 1.83357 0.00000
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|
3 3S 0.00000 0.00000 13.49879 12.37997 0.00000
|
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4 4S 0.00000 0.00000 0.22390 -2.76654 0.00000
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5 5S 0.00000 0.00000 0.64296 1.59157 0.00000
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6 6S 0.00000 0.00000 -0.08734 -0.23919 0.00000
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7 7PX 0.00000 -0.00826 0.00000 0.00000 0.00000
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8 7PY -0.00826 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 0.33675 0.10765 0.00000
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10 8PX 0.00000 -1.58609 0.00000 0.00000 0.00000
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11 8PY -1.58609 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 9.74870 7.16738 0.00000
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13 9PX 0.00000 0.12851 0.00000 0.00000 0.00000
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14 9PY 0.12851 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 3.24003 5.22357 0.00000
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16 10PX 0.00000 -0.10063 0.00000 0.00000 0.00000
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17 10PY -0.10063 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 -0.55190 -1.38454 0.00000
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19 11PX 0.00000 0.03575 0.00000 0.00000 0.00000
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20 11PY 0.03575 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.07833 0.36619 0.00000
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22 12D 0 0.00000 0.00000 3.87626 2.70290 0.00000
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23 12D+1 0.00000 -1.63687 0.00000 0.00000 0.00000
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24 12D-1 -1.63687 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.03179
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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 2.28189 2.90226 0.00000
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28 13D+1 0.00000 -0.07567 0.00000 0.00000 0.00000
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29 13D-1 -0.07567 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.13653
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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 -0.05559 -0.05158 0.00000
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33 14D+1 0.00000 -0.01710 0.00000 0.00000 0.00000
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34 14D-1 -0.01710 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00582
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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 1.45847 1.26317 0.00000
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38 15F+1 0.00000 -1.12560 0.00000 0.00000 0.00000
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39 15F-1 -1.12560 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.10239
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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 0.33476 0.46346 0.00000
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45 16F+1 0.00000 0.19075 0.00000 0.00000 0.00000
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46 16F-1 0.19075 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.20930
|
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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 Cl 1S 0.00000 0.00000 0.11710 0.05748 0.00000
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52 2S 0.00000 0.00000 0.37454 0.17797 0.00000
|
|
53 3S 0.00000 0.00000 2.66266 1.34945 0.00000
|
|
54 4S 0.00000 0.00000 0.50489 0.38430 0.00000
|
|
55 5S 0.00000 0.00000 -8.30605 -5.44540 0.00000
|
|
56 6S 0.00000 0.00000 -11.11776 -11.89130 0.00000
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|
57 7PX 0.00000 0.02489 0.00000 0.00000 0.00000
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|
58 7PY 0.02489 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.03219 0.01336 0.00000
|
|
60 8PX 0.00000 -0.33283 0.00000 0.00000 0.00000
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61 8PY -0.33283 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 -0.76597 -0.27081 0.00000
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|
63 9PX 0.00000 -0.02900 0.00000 0.00000 0.00000
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|
64 9PY -0.02900 0.00000 0.00000 0.00000 0.00000
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|
65 9PZ 0.00000 0.00000 -0.03554 -0.04727 0.00000
|
|
66 10PX 0.00000 1.77541 0.00000 0.00000 0.00000
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|
67 10PY 1.77541 0.00000 0.00000 0.00000 0.00000
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68 10PZ 0.00000 0.00000 8.97234 6.53338 0.00000
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|
69 11PX 0.00000 0.14509 0.00000 0.00000 0.00000
|
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70 11PY 0.14509 0.00000 0.00000 0.00000 0.00000
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|
71 11PZ 0.00000 0.00000 2.20234 2.48309 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.10657 -0.11884 0.00000
|
|
73 12D+1 0.00000 0.00527 0.00000 0.00000 0.00000
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74 12D-1 0.00527 0.00000 0.00000 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 -1.32541
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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 -0.25112 -0.30632 0.00000
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78 13D+1 0.00000 0.18554 0.00000 0.00000 0.00000
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|
79 13D-1 0.18554 0.00000 0.00000 0.00000 0.00000
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|
80 13D+2 0.00000 0.00000 0.00000 0.00000 1.44913
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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 -2.70750 -1.51804 0.00000
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|
83 14D+1 0.00000 -1.74952 0.00000 0.00000 0.00000
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|
84 14D-1 -1.74952 0.00000 0.00000 0.00000 0.00000
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|
85 14D+2 0.00000 0.00000 0.00000 0.00000 -0.74053
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 15F 0 0.00000 0.00000 -0.11193 -0.08861 0.00000
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|
88 15F+1 0.00000 -0.19013 0.00000 0.00000 0.00000
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|
89 15F-1 -0.19013 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.03927
|
|
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 0.79942 0.06922 0.00000
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|
95 16F+1 0.00000 1.53358 0.00000 0.00000 0.00000
|
|
96 16F-1 1.53358 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00257
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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
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 2.67761 2.73343 2.73343 2.76631 2.91609
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 -0.02116 0.00000
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|
2 2S 0.00000 0.00000 0.00000 -0.20749 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -4.41718 0.00000
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|
4 4S 0.00000 0.00000 0.00000 0.51503 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.75549 0.00000
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|
6 6S 0.00000 0.00000 0.00000 0.05773 0.00000
|
|
7 7PX 0.00000 -0.01343 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.01343 0.00000 0.00844
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.07763 0.00000
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|
10 8PX 0.00000 -0.06139 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.06139 0.00000 0.30877
|
|
12 8PZ 0.00000 0.00000 0.00000 -3.25719 0.00000
|
|
13 9PX 0.00000 -0.51034 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.51034 0.00000 0.46004
|
|
15 9PZ 0.00000 0.00000 0.00000 -1.78291 0.00000
|
|
16 10PX 0.00000 -0.04517 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.04517 0.00000 -0.23016
|
|
18 10PZ 0.00000 0.00000 0.00000 0.19749 0.00000
|
|
19 11PX 0.00000 0.00064 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00064 0.00000 0.08553
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.05331 0.00000
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|
22 12D 0 0.00000 0.00000 0.00000 -1.46822 0.00000
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|
23 12D+1 0.00000 0.14796 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.14796 0.00000 0.05621
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 -0.03179 0.00000 0.00000 0.00000 0.00000
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|
27 13D 0 0.00000 0.00000 0.00000 -1.02690 0.00000
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|
28 13D+1 0.00000 -0.39348 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.39348 0.00000 0.67414
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.13653 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.16842 0.00000
|
|
33 14D+1 0.00000 -0.17896 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 -0.17896 0.00000 -0.08085
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00582 0.00000 0.00000 0.00000 0.00000
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|
37 15F 0 0.00000 0.00000 0.00000 -0.63116 0.00000
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38 15F+1 0.00000 0.23286 0.00000 0.00000 0.00000
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|
39 15F-1 0.00000 0.00000 0.23286 0.00000 -0.07216
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 -0.10239 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 0.00000 -0.18410 0.00000
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|
45 16F+1 0.00000 -0.28345 0.00000 0.00000 0.00000
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|
46 16F-1 0.00000 0.00000 -0.28345 0.00000 0.43114
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|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.20930 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 Cl 1S 0.00000 0.00000 0.00000 -0.02747 0.00000
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52 2S 0.00000 0.00000 0.00000 0.01389 0.00000
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|
53 3S 0.00000 0.00000 0.00000 -0.53138 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 -0.33807 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 2.73076 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 4.44500 0.00000
|
|
57 7PX 0.00000 0.18098 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.18098 0.00000 0.62822
|
|
59 7PZ 0.00000 0.00000 0.00000 0.10898 0.00000
|
|
60 8PX 0.00000 0.56976 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.56976 0.00000 2.37725
|
|
62 8PZ 0.00000 0.00000 0.00000 0.48817 0.00000
|
|
63 9PX 0.00000 -0.54741 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 -0.54741 0.00000 -1.96280
|
|
65 9PZ 0.00000 0.00000 0.00000 -0.32622 0.00000
|
|
66 10PX 0.00000 -0.27142 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 -0.27142 0.00000 -1.82069
|
|
68 10PZ 0.00000 0.00000 0.00000 -3.23416 0.00000
|
|
69 11PX 0.00000 0.79093 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.79093 0.00000 0.00517
|
|
71 11PZ 0.00000 0.00000 0.00000 -0.33699 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 -1.32140 0.00000
|
|
73 12D+1 0.00000 -1.28863 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 -1.28863 0.00000 0.39414
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 -1.32541 0.00000 0.00000 0.00000 0.00000
|
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77 13D 0 0.00000 0.00000 0.00000 1.68286 0.00000
|
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78 13D+1 0.00000 1.51483 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 1.51483 0.00000 -0.58631
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 1.44913 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 0.00000 -0.07220 0.00000
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|
83 14D+1 0.00000 -0.82151 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 -0.82151 0.00000 0.69242
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|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 -0.74053 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.10888 0.00000
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|
88 15F+1 0.00000 0.00566 0.00000 0.00000 0.00000
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|
89 15F-1 0.00000 0.00000 0.00566 0.00000 -0.15977
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 15F-2 0.03927 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 -0.15220 0.00000
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|
95 16F+1 0.00000 -0.03877 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 -0.03877 0.00000 0.03202
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 -0.00257 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
|
|
V V V V V
|
|
Eigenvalues -- 2.91609 3.05700 3.17831 3.17831 3.23614
|
|
1 1 Na 1S 0.00000 -0.01151 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.18530 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -3.85154 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.15953 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -1.11237 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.14504 0.00000 0.00000 0.00000
|
|
7 7PX 0.00844 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.10559 0.00000 0.00000 0.00000
|
|
10 8PX 0.30877 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -2.02087 0.00000 0.00000 0.00000
|
|
13 9PX 0.46004 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -2.03955 0.00000 0.00000 0.00000
|
|
16 10PX -0.23016 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.31828 0.00000 0.00000 0.00000
|
|
19 11PX 0.08553 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.07770 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.24818 0.00000 0.00000 0.00000
|
|
23 12D+1 0.05621 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 -0.11033
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -1.04194 0.00000 0.00000 0.00000
|
|
28 13D+1 0.67414 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 -0.02906
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.11789 0.00000 0.00000 0.00000
|
|
33 14D+1 -0.08085 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 0.01038
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.16662 0.00000 0.00000 0.00000
|
|
38 15F+1 -0.07216 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 -0.19484
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.02250 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.02250 0.00000
|
|
44 16F 0 0.00000 -0.29201 0.00000 0.00000 0.00000
|
|
45 16F+1 0.43114 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 0.01992
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.03077 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.03077 0.00000
|
|
51 2 Cl 1S 0.00000 -0.00575 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.03869 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 -0.06349 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 -0.10590 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 -0.00728 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 5.49025 0.00000 0.00000 0.00000
|
|
57 7PX 0.62822 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.60530 0.00000 0.00000 0.00000
|
|
60 8PX 2.37725 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 2.63686 0.00000 0.00000 0.00000
|
|
63 9PX -1.96280 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 -1.92892 0.00000 0.00000 0.00000
|
|
66 10PX -1.82069 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 -3.23409 0.00000 0.00000 0.00000
|
|
69 11PX 0.00517 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 -0.78975 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.19069 0.00000 0.00000 0.00000
|
|
73 12D+1 0.39414 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 0.05250
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.36278 0.00000 0.00000 0.00000
|
|
78 13D+1 -0.58631 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 -0.09128
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.93434 0.00000 0.00000 0.00000
|
|
83 14D+1 0.69242 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 0.15708
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.54453 0.00000 0.00000 0.00000
|
|
88 15F+1 -0.15977 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 1.41585
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 1.37856 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 1.37856 0.00000
|
|
94 16F 0 0.00000 0.21205 0.00000 0.00000 0.00000
|
|
95 16F+1 0.03202 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 -0.94184
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 -0.82256 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 -0.82256 0.00000
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 3.23614 3.29478 3.39245 3.39245 6.49209
|
|
1 1 Na 1S 0.00000 -0.01242 0.00000 0.00000 0.05211
|
|
2 2S 0.00000 0.15691 0.00000 0.00000 0.36968
|
|
3 3S 0.00000 -2.42341 0.00000 0.00000 11.05367
|
|
4 4S 0.00000 -0.42256 0.00000 0.00000 -0.71253
|
|
5 5S 0.00000 -0.71905 0.00000 0.00000 0.37788
|
|
6 6S 0.00000 0.10578 0.00000 0.00000 -0.04785
|
|
7 7PX 0.00000 0.00000 0.01999 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.01999 0.00000
|
|
9 7PZ 0.00000 -0.18675 0.00000 0.00000 0.24744
|
|
10 8PX 0.00000 0.00000 0.89835 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.89835 0.00000
|
|
12 8PZ 0.00000 -1.37730 0.00000 0.00000 7.62582
|
|
13 9PX 0.00000 0.00000 -0.06620 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.06620 0.00000
|
|
15 9PZ 0.00000 -1.08454 0.00000 0.00000 3.09269
|
|
16 10PX 0.00000 0.00000 0.05053 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.05053 0.00000
|
|
18 10PZ 0.00000 0.07913 0.00000 0.00000 -0.78136
|
|
19 11PX 0.00000 0.00000 -0.01842 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.01842 0.00000
|
|
21 11PZ 0.00000 0.01200 0.00000 0.00000 0.19455
|
|
22 12D 0 0.00000 -0.14101 0.00000 0.00000 2.94013
|
|
23 12D+1 0.00000 0.00000 0.86357 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.86357 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.11033 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.61139 0.00000 0.00000 2.22674
|
|
28 13D+1 0.00000 0.00000 0.09553 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.09553 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.02906 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.06170 0.00000 0.00000 -0.11697
|
|
33 14D+1 0.00000 0.00000 -0.00375 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.00375 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.01038 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.12190 0.00000 0.00000 1.09486
|
|
38 15F+1 0.00000 0.00000 0.55128 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.55128 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 -0.19484 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 -0.21522 0.00000 0.00000 0.44358
|
|
45 16F+1 0.00000 0.00000 -0.05672 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.05672 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.01992 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 Cl 1S 0.00000 -0.00329 0.00000 0.00000 0.10884
|
|
52 2S 0.00000 0.05684 0.00000 0.00000 3.68585
|
|
53 3S 0.00000 0.00824 0.00000 0.00000 6.52493
|
|
54 4S 0.00000 -0.10243 0.00000 0.00000 -4.27580
|
|
55 5S 0.00000 -0.14762 0.00000 0.00000 -9.28723
|
|
56 6S 0.00000 3.58082 0.00000 0.00000 -8.22159
|
|
57 7PX 0.00000 0.00000 0.09249 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.09249 0.00000
|
|
59 7PZ 0.00000 0.28684 0.00000 0.00000 -0.06256
|
|
60 8PX 0.00000 0.00000 0.52620 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.52620 0.00000
|
|
62 8PZ 0.00000 1.43573 0.00000 0.00000 -0.77284
|
|
63 9PX 0.00000 0.00000 -0.30491 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 -0.30491 0.00000
|
|
65 9PZ 0.00000 -0.93925 0.00000 0.00000 0.21506
|
|
66 10PX 0.00000 0.00000 -1.13375 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 -1.13375 0.00000
|
|
68 10PZ 0.00000 -2.01263 0.00000 0.00000 7.08421
|
|
69 11PX 0.00000 0.00000 -0.06268 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 -0.06268 0.00000
|
|
71 11PZ 0.00000 -0.63895 0.00000 0.00000 1.66425
|
|
72 12D 0 0.00000 0.20356 0.00000 0.00000 0.15377
|
|
73 12D+1 0.00000 0.00000 0.06020 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.06020 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.05250 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.41917 0.00000 0.00000 -0.42490
|
|
78 13D+1 0.00000 0.00000 -0.16689 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.16689 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 -0.09128 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.87908 0.00000 0.00000 -1.89115
|
|
83 14D+1 0.00000 0.00000 0.98976 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.98976 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.15708 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 1.31018 0.00000 0.00000 -0.13208
|
|
88 15F+1 0.00000 0.00000 1.51114 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 1.51114 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 1.41585 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 -0.95614 0.00000 0.00000 0.42224
|
|
95 16F+1 0.00000 0.00000 -1.31460 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -1.31460 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 -0.94184 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 1.05997
|
|
2 2S -0.20138 0.67669
|
|
3 3S 0.00074 -0.00651 0.02784
|
|
4 4S -0.06150 0.20686 -0.00805 0.06469
|
|
5 5S -0.00064 0.00230 -0.00326 0.00142 0.00040
|
|
6 6S 0.00013 -0.00048 0.00076 -0.00031 -0.00009
|
|
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 -0.00249 0.01398 -0.03421 0.00075 0.00389
|
|
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 0.00155 -0.00711 0.01236 -0.00485 -0.00145
|
|
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 -0.00100 0.00243 0.00431 -0.00019 -0.00048
|
|
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 0.00031 -0.00069 -0.00218 0.00027 0.00025
|
|
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 -0.00007 0.00015 0.00077 -0.00013 -0.00009
|
|
22 12D 0 0.00113 -0.00479 0.00730 -0.00298 -0.00087
|
|
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 -0.00037 0.00094 0.00091 0.00008 -0.00010
|
|
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 -0.00002 -0.00008 0.00002 0.00001
|
|
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 0.00059 -0.00236 0.00312 -0.00139 -0.00037
|
|
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 -0.00020 0.00068 -0.00040 0.00030 0.00005
|
|
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 Cl 1S 0.00033 -0.00136 0.00238 -0.00087 -0.00024
|
|
52 2S -0.00132 0.00531 -0.00815 0.00335 0.00095
|
|
53 3S 0.00222 -0.00957 0.00744 -0.00545 -0.00127
|
|
54 4S 0.00034 -0.00124 0.00009 -0.00054 -0.00008
|
|
55 5S 0.00021 -0.00119 -0.00048 -0.00097 -0.00021
|
|
56 6S 0.00195 -0.00451 -0.00578 -0.00022 0.00061
|
|
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 0.00392 -0.01638 0.04751 -0.01396 -0.00219
|
|
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 -0.00742 0.03236 -0.08219 0.02844 0.00967
|
|
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 -0.00394 0.01656 -0.03798 0.01372 0.00469
|
|
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 -0.00604 0.02425 -0.05521 0.01992 0.00655
|
|
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 -0.00112 0.00371 -0.00387 0.00201 0.00046
|
|
72 12D 0 0.00006 -0.00030 0.00099 -0.00033 -0.00012
|
|
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 -0.00007 0.00000 0.00218 -0.00052 -0.00026
|
|
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 0.00078 -0.00253 0.00303 -0.00146 -0.00037
|
|
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 0.00020 -0.00064 0.00019 -0.00022 -0.00002
|
|
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 -0.00049 0.00169 -0.00188 0.00092 0.00023
|
|
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 0.00002
|
|
7 7PX 0.00000 0.99987
|
|
8 7PY 0.00000 0.00000 0.99987
|
|
9 7PZ -0.00099 0.00000 0.00000 1.00767
|
|
10 8PX 0.00000 -0.00089 0.00000 0.00000 0.00091
|
|
11 8PY 0.00000 0.00000 -0.00089 0.00000 0.00000
|
|
12 8PZ 0.00034 0.00000 0.00000 -0.01587 0.00000
|
|
13 9PX 0.00000 0.00152 0.00000 0.00000 0.00012
|
|
14 9PY 0.00000 0.00000 0.00152 0.00000 0.00000
|
|
15 9PZ 0.00011 0.00000 0.00000 -0.00585 0.00000
|
|
16 10PX 0.00000 -0.00074 0.00000 0.00000 -0.00009
|
|
17 10PY 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
18 10PZ -0.00006 0.00000 0.00000 0.00205 0.00000
|
|
19 11PX 0.00000 0.00035 0.00000 0.00000 0.00002
|
|
20 11PY 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
21 11PZ 0.00002 0.00000 0.00000 -0.00066 0.00000
|
|
22 12D 0 0.00020 0.00000 0.00000 -0.01536 0.00000
|
|
23 12D+1 0.00000 -0.00867 0.00000 0.00000 0.00068
|
|
24 12D-1 0.00000 0.00000 -0.00867 0.00000 0.00000
|
|
25 12D+2 0.00000 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
|
|
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 -0.00015 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00006 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 0.00035
|
|
83 14D+1 0.00000 0.00000 0.00023
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00023
|
|
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 0.00002 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00001 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 -0.00021 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00008 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 0.00000
|
|
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 0.00013
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
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 0.00003
|
|
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 1.05997
|
|
2 2S -0.20138 0.67669
|
|
3 3S 0.00074 -0.00651 0.02784
|
|
4 4S -0.06150 0.20686 -0.00805 0.06469
|
|
5 5S -0.00064 0.00230 -0.00326 0.00142 0.00040
|
|
6 6S 0.00013 -0.00048 0.00076 -0.00031 -0.00009
|
|
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 -0.00249 0.01398 -0.03421 0.00075 0.00389
|
|
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 0.00155 -0.00711 0.01236 -0.00485 -0.00145
|
|
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 -0.00100 0.00243 0.00431 -0.00019 -0.00048
|
|
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 0.00031 -0.00069 -0.00218 0.00027 0.00025
|
|
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 -0.00007 0.00015 0.00077 -0.00013 -0.00009
|
|
22 12D 0 0.00113 -0.00479 0.00730 -0.00298 -0.00087
|
|
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 -0.00037 0.00094 0.00091 0.00008 -0.00010
|
|
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 -0.00002 -0.00008 0.00002 0.00001
|
|
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 0.00059 -0.00236 0.00312 -0.00139 -0.00037
|
|
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 -0.00020 0.00068 -0.00040 0.00030 0.00005
|
|
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 Cl 1S 0.00033 -0.00136 0.00238 -0.00087 -0.00024
|
|
52 2S -0.00132 0.00531 -0.00815 0.00335 0.00095
|
|
53 3S 0.00222 -0.00957 0.00744 -0.00545 -0.00127
|
|
54 4S 0.00034 -0.00124 0.00009 -0.00054 -0.00008
|
|
55 5S 0.00021 -0.00119 -0.00048 -0.00097 -0.00021
|
|
56 6S 0.00195 -0.00451 -0.00578 -0.00022 0.00061
|
|
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 0.00392 -0.01638 0.04751 -0.01396 -0.00219
|
|
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 -0.00742 0.03236 -0.08219 0.02844 0.00967
|
|
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 -0.00394 0.01656 -0.03798 0.01372 0.00469
|
|
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 -0.00604 0.02425 -0.05521 0.01992 0.00655
|
|
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 -0.00112 0.00371 -0.00387 0.00201 0.00046
|
|
72 12D 0 0.00006 -0.00030 0.00099 -0.00033 -0.00012
|
|
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 -0.00007 0.00000 0.00218 -0.00052 -0.00026
|
|
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 0.00078 -0.00253 0.00303 -0.00146 -0.00037
|
|
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 0.00020 -0.00064 0.00019 -0.00022 -0.00002
|
|
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 -0.00049 0.00169 -0.00188 0.00092 0.00023
|
|
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 0.00002
|
|
7 7PX 0.00000 0.99987
|
|
8 7PY 0.00000 0.00000 0.99987
|
|
9 7PZ -0.00099 0.00000 0.00000 1.00767
|
|
10 8PX 0.00000 -0.00089 0.00000 0.00000 0.00091
|
|
11 8PY 0.00000 0.00000 -0.00089 0.00000 0.00000
|
|
12 8PZ 0.00034 0.00000 0.00000 -0.01587 0.00000
|
|
13 9PX 0.00000 0.00152 0.00000 0.00000 0.00012
|
|
14 9PY 0.00000 0.00000 0.00152 0.00000 0.00000
|
|
15 9PZ 0.00011 0.00000 0.00000 -0.00585 0.00000
|
|
16 10PX 0.00000 -0.00074 0.00000 0.00000 -0.00009
|
|
17 10PY 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
18 10PZ -0.00006 0.00000 0.00000 0.00205 0.00000
|
|
19 11PX 0.00000 0.00035 0.00000 0.00000 0.00002
|
|
20 11PY 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
21 11PZ 0.00002 0.00000 0.00000 -0.00066 0.00000
|
|
22 12D 0 0.00020 0.00000 0.00000 -0.01536 0.00000
|
|
23 12D+1 0.00000 -0.00867 0.00000 0.00000 0.00068
|
|
24 12D-1 0.00000 0.00000 -0.00867 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 0.00002 0.00000 0.00000 -0.00018 0.00000
|
|
28 13D+1 0.00000 0.00371 0.00000 0.00000 -0.00004
|
|
29 13D-1 0.00000 0.00000 0.00371 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 -0.00070 0.00000
|
|
33 14D+1 0.00000 -0.00084 0.00000 0.00000 -0.00001
|
|
34 14D-1 0.00000 0.00000 -0.00084 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 0.00009 0.00000 0.00000 -0.00539 0.00000
|
|
38 15F+1 0.00000 -0.00236 0.00000 0.00000 0.00029
|
|
39 15F-1 0.00000 0.00000 -0.00236 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 -0.00001 0.00000 0.00000 0.00029 0.00000
|
|
45 16F+1 0.00000 0.00065 0.00000 0.00000 -0.00017
|
|
46 16F-1 0.00000 0.00000 0.00065 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 Cl 1S 0.00003 0.00000 0.00000 -0.00231 0.00000
|
|
52 2S -0.00011 0.00000 0.00000 0.00883 0.00000
|
|
53 3S 0.00010 0.00000 0.00000 -0.01721 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 -0.00248 0.00000
|
|
55 5S -0.00009 0.00000 0.00000 0.00065 0.00000
|
|
56 6S -0.00015 0.00000 0.00000 0.01135 0.00000
|
|
57 7PX 0.00000 0.00657 0.00000 0.00000 -0.00800
|
|
58 7PY 0.00000 0.00000 0.00657 0.00000 0.00000
|
|
59 7PZ 0.00078 0.00000 0.00000 -0.01683 0.00000
|
|
60 8PX 0.00000 -0.01372 0.00000 0.00000 0.01538
|
|
61 8PY 0.00000 0.00000 -0.01372 0.00000 0.00000
|
|
62 8PZ -0.00227 0.00000 0.00000 0.03360 0.00000
|
|
63 9PX 0.00000 -0.00660 0.00000 0.00000 0.00715
|
|
64 9PY 0.00000 0.00000 -0.00660 0.00000 0.00000
|
|
65 9PZ -0.00109 0.00000 0.00000 0.01755 0.00000
|
|
66 10PX 0.00000 -0.00806 0.00000 0.00000 0.01119
|
|
67 10PY 0.00000 0.00000 -0.00806 0.00000 0.00000
|
|
68 10PZ -0.00153 0.00000 0.00000 0.02029 0.00000
|
|
69 11PX 0.00000 -0.00218 0.00000 0.00000 0.00161
|
|
70 11PY 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
71 11PZ -0.00011 0.00000 0.00000 0.00052 0.00000
|
|
72 12D 0 0.00003 0.00000 0.00000 0.00081 0.00000
|
|
73 12D+1 0.00000 -0.00014 0.00000 0.00000 -0.00014
|
|
74 12D-1 0.00000 0.00000 -0.00014 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 0.00006 0.00000 0.00000 0.00096 0.00000
|
|
78 13D+1 0.00000 -0.00067 0.00000 0.00000 -0.00031
|
|
79 13D-1 0.00000 0.00000 -0.00067 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 0.00008 0.00000 0.00000 -0.00174 0.00000
|
|
83 14D+1 0.00000 -0.00193 0.00000 0.00000 -0.00045
|
|
84 14D-1 0.00000 0.00000 -0.00193 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 0.00000 -0.00137 0.00000
|
|
88 15F+1 0.00000 0.00017 0.00000 0.00000 0.00001
|
|
89 15F-1 0.00000 0.00000 0.00017 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 -0.00005 0.00000 0.00000 0.00298 0.00000
|
|
95 16F+1 0.00000 0.00039 0.00000 0.00000 0.00016
|
|
96 16F-1 0.00000 0.00000 0.00039 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 0.00091
|
|
12 8PZ 0.00000 0.00554
|
|
13 9PX 0.00000 0.00000 0.00002
|
|
14 9PY 0.00012 0.00000 0.00000 0.00002
|
|
15 9PZ 0.00000 0.00189 0.00000 0.00000 0.00069
|
|
16 10PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
17 10PY -0.00009 0.00000 0.00000 -0.00001 0.00000
|
|
18 10PZ 0.00000 -0.00096 0.00000 0.00000 -0.00034
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00034 0.00000 0.00000 0.00012
|
|
22 12D 0 0.00000 0.00329 0.00000 0.00000 0.00111
|
|
23 12D+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
24 12D-1 0.00068 0.00000 0.00000 0.00008 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 0.00040 0.00000 0.00000 0.00015
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.00004 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 -0.00003 0.00000 0.00000 -0.00001
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.00001 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 0.00141 0.00000 0.00000 0.00047
|
|
38 15F+1 0.00000 0.00000 0.00004 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 0.00007 -0.00051 0.00195 0.00022 0.00076
|
|
83 14D+1 0.00000 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 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00003 0.00009 0.00001 0.00002
|
|
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
|
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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
|
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 16F 0 -0.00022 0.00087 -0.00177 -0.00018 -0.00085
|
|
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
|
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6S 0.00205
|
|
57 7PX 0.00000 1.00659
|
|
58 7PY 0.00000 0.00000 1.00659
|
|
59 7PZ -0.02025 0.00000 0.00000 1.00534
|
|
60 8PX 0.00000 -0.13133 0.00000 0.00000 0.26104
|
|
61 8PY 0.00000 0.00000 -0.13133 0.00000 0.00000
|
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62 8PZ 0.01817 0.00000 0.00000 -0.12922 0.00000
|
|
63 9PX 0.00000 -0.00153 0.00000 0.00000 0.12162
|
|
64 9PY 0.00000 0.00000 -0.00153 0.00000 0.00000
|
|
65 9PZ 0.00783 0.00000 0.00000 0.00024 0.00000
|
|
66 10PX 0.00000 -0.08702 0.00000 0.00000 0.19006
|
|
67 10PY 0.00000 0.00000 -0.08702 0.00000 0.00000
|
|
68 10PZ 0.01188 0.00000 0.00000 -0.07475 0.00000
|
|
69 11PX 0.00000 -0.01361 0.00000 0.00000 0.02738
|
|
70 11PY 0.00000 0.00000 -0.01361 0.00000 0.00000
|
|
71 11PZ 0.00090 0.00000 0.00000 -0.00447 0.00000
|
|
72 12D 0 -0.00018 0.00000 0.00000 0.00122 0.00000
|
|
73 12D+1 0.00000 0.00097 0.00000 0.00000 -0.00244
|
|
74 12D-1 0.00000 0.00000 0.00097 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 -0.00034 0.00000 0.00000 0.00359 0.00000
|
|
78 13D+1 0.00000 0.00286 0.00000 0.00000 -0.00527
|
|
79 13D-1 0.00000 0.00000 0.00286 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 -0.00052 0.00000 0.00000 0.00251 0.00000
|
|
83 14D+1 0.00000 0.00265 0.00000 0.00000 -0.00757
|
|
84 14D-1 0.00000 0.00000 0.00265 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 -0.00004 0.00000 0.00000 0.00016 0.00000
|
|
88 15F+1 0.00000 -0.00014 0.00000 0.00000 0.00021
|
|
89 15F-1 0.00000 0.00000 -0.00014 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
|
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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 0.00032 0.00000 0.00000 -0.00232 0.00000
|
|
95 16F+1 0.00000 -0.00112 0.00000 0.00000 0.00271
|
|
96 16F-1 0.00000 0.00000 -0.00112 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
|
|
61 62 63 64 65
|
|
61 8PY 0.26104
|
|
62 8PZ 0.00000 0.25234
|
|
63 9PX 0.00000 0.00000 0.06045
|
|
64 9PY 0.12162 0.00000 0.00000 0.06045
|
|
65 9PZ 0.00000 0.11775 0.00000 0.00000 0.05886
|
|
66 10PX 0.00000 0.00000 0.08909 0.00000 0.00000
|
|
67 10PY 0.19006 0.00000 0.00000 0.08909 0.00000
|
|
68 10PZ 0.00000 0.16953 0.00000 0.00000 0.07987
|
|
69 11PX 0.00000 0.00000 0.01277 0.00000 0.00000
|
|
70 11PY 0.02738 0.00000 0.00000 0.01277 0.00000
|
|
71 11PZ 0.00000 0.01227 0.00000 0.00000 0.00585
|
|
72 12D 0 0.00000 -0.00308 0.00000 0.00000 -0.00145
|
|
73 12D+1 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
74 12D-1 -0.00244 0.00000 0.00000 -0.00115 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 -0.00645 0.00000 0.00000 -0.00297
|
|
78 13D+1 0.00000 0.00000 -0.00244 0.00000 0.00000
|
|
79 13D-1 -0.00527 0.00000 0.00000 -0.00244 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 -0.00905 0.00000 0.00000 -0.00435
|
|
83 14D+1 0.00000 0.00000 -0.00360 0.00000 0.00000
|
|
84 14D-1 -0.00757 0.00000 0.00000 -0.00360 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 -0.00048 0.00000 0.00000 -0.00023
|
|
88 15F+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
89 15F-1 0.00021 0.00000 0.00000 0.00009 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 0.00539 0.00000 0.00000 0.00254
|
|
95 16F+1 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
96 16F-1 0.00271 0.00000 0.00000 0.00128 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 0.13846
|
|
67 10PY 0.00000 0.13846
|
|
68 10PZ 0.00000 0.00000 0.11412
|
|
69 11PX 0.01993 0.00000 0.00000 0.00287
|
|
70 11PY 0.00000 0.01993 0.00000 0.00000 0.00287
|
|
71 11PZ 0.00000 0.00000 0.00826 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
73 12D+1 -0.00178 0.00000 0.00000 -0.00026 0.00000
|
|
74 12D-1 0.00000 -0.00178 0.00000 0.00000 -0.00026
|
|
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 -0.00436 0.00000 0.00000
|
|
78 13D+1 -0.00383 0.00000 0.00000 -0.00055 0.00000
|
|
79 13D-1 0.00000 -0.00383 0.00000 0.00000 -0.00055
|
|
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 -0.00614 0.00000 0.00000
|
|
83 14D+1 -0.00553 0.00000 0.00000 -0.00079 0.00000
|
|
84 14D-1 0.00000 -0.00553 0.00000 0.00000 -0.00079
|
|
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 -0.00033 0.00000 0.00000
|
|
88 15F+1 0.00015 0.00000 0.00000 0.00002 0.00000
|
|
89 15F-1 0.00000 0.00015 0.00000 0.00000 0.00002
|
|
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 0.00365 0.00000 0.00000
|
|
95 16F+1 0.00197 0.00000 0.00000 0.00028 0.00000
|
|
96 16F-1 0.00000 0.00197 0.00000 0.00000 0.00028
|
|
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 0.00062
|
|
72 12D 0 -0.00015 0.00004
|
|
73 12D+1 0.00000 0.00000 0.00002
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00002
|
|
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 -0.00029 0.00009 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00005 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 -0.00043 0.00011 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00007 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 0.00000 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 0.00025 -0.00007 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00003 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 0.00020
|
|
78 13D+1 0.00000 0.00000 0.00011
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00011
|
|
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 0.00025 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00015 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 -0.00015 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00006 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 0.00035
|
|
83 14D+1 0.00000 0.00000 0.00023
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00023
|
|
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 0.00002 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00001 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 -0.00021 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00008 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 0.00000
|
|
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 0.00013
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
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 0.00003
|
|
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 2.11995
|
|
2 2S -0.10060 1.35338
|
|
3 3S 0.00004 -0.00306 0.05567
|
|
4 4S -0.01972 0.33300 -0.00799 0.12937
|
|
5 5S -0.00002 0.00062 -0.00559 0.00081 0.00079
|
|
6 6S 0.00000 -0.00006 0.00076 -0.00008 -0.00014
|
|
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
|
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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
|
|
71 72 73 74 75
|
|
71 11PZ 0.00124
|
|
72 12D 0 0.00000 0.00008
|
|
73 12D+1 0.00000 0.00000 0.00005
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00005
|
|
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 0.00010 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00006 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 0.00005 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00003 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 0.00040
|
|
78 13D+1 0.00000 0.00000 0.00021
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00021
|
|
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 0.00035 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00021 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 0.00070
|
|
83 14D+1 0.00000 0.00000 0.00045
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00045
|
|
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 0.00001
|
|
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 -0.00002 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 0.00027
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
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 0.00006
|
|
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 0.99999 0.99999 0.00000
|
|
2 2S 1.57361 0.78681 0.78681 0.00000
|
|
3 3S 0.11479 0.05740 0.05740 0.00000
|
|
4 4S 0.41928 0.20964 0.20964 0.00000
|
|
5 5S -0.00803 -0.00402 -0.00402 0.00000
|
|
6 6S 0.00061 0.00030 0.00030 0.00000
|
|
7 7PX 1.99910 0.99955 0.99955 0.00000
|
|
8 7PY 1.99910 0.99955 0.99955 0.00000
|
|
9 7PZ 2.00014 1.00007 1.00007 0.00000
|
|
10 8PX 0.01516 0.00758 0.00758 0.00000
|
|
11 8PY 0.01516 0.00758 0.00758 0.00000
|
|
12 8PZ 0.05096 0.02548 0.02548 0.00000
|
|
13 9PX 0.00243 0.00121 0.00121 0.00000
|
|
14 9PY 0.00243 0.00121 0.00121 0.00000
|
|
15 9PZ 0.00382 0.00191 0.00191 0.00000
|
|
16 10PX -0.00105 -0.00052 -0.00052 0.00000
|
|
17 10PY -0.00105 -0.00052 -0.00052 0.00000
|
|
18 10PZ 0.00092 0.00046 0.00046 0.00000
|
|
19 11PX 0.00010 0.00005 0.00005 0.00000
|
|
20 11PY 0.00010 0.00005 0.00005 0.00000
|
|
21 11PZ -0.00042 -0.00021 -0.00021 0.00000
|
|
22 12D 0 0.02673 0.01336 0.01336 0.00000
|
|
23 12D+1 0.01573 0.00786 0.00786 0.00000
|
|
24 12D-1 0.01573 0.00786 0.00786 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 -0.00048 -0.00024 -0.00024 0.00000
|
|
28 13D+1 -0.00128 -0.00064 -0.00064 0.00000
|
|
29 13D-1 -0.00128 -0.00064 -0.00064 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 0.00017 0.00008 0.00008 0.00000
|
|
33 14D+1 -0.00010 -0.00005 -0.00005 0.00000
|
|
34 14D-1 -0.00010 -0.00005 -0.00005 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 0.00604 0.00302 0.00302 0.00000
|
|
38 15F+1 0.00763 0.00381 0.00381 0.00000
|
|
39 15F-1 0.00763 0.00381 0.00381 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 -0.00018 -0.00009 -0.00009 0.00000
|
|
45 16F+1 -0.00483 -0.00241 -0.00241 0.00000
|
|
46 16F-1 -0.00483 -0.00241 -0.00241 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 Cl 1S 1.99999 0.99999 0.99999 0.00000
|
|
52 2S 1.90186 0.95093 0.95093 0.00000
|
|
53 3S 1.11334 0.55667 0.55667 0.00000
|
|
54 4S 0.18908 0.09454 0.09454 0.00000
|
|
55 5S 0.73545 0.36773 0.36773 0.00000
|
|
56 6S 0.02747 0.01374 0.01374 0.00000
|
|
57 7PX 1.96039 0.98019 0.98019 0.00000
|
|
58 7PY 1.96039 0.98019 0.98019 0.00000
|
|
59 7PZ 1.95989 0.97995 0.97995 0.00000
|
|
60 8PX 0.95635 0.47818 0.47818 0.00000
|
|
61 8PY 0.95635 0.47818 0.47818 0.00000
|
|
62 8PZ 0.93857 0.46928 0.46928 0.00000
|
|
63 9PX 0.36036 0.18018 0.18018 0.00000
|
|
64 9PY 0.36036 0.18018 0.18018 0.00000
|
|
65 9PZ 0.35499 0.17749 0.17749 0.00000
|
|
66 10PX 0.63504 0.31752 0.31752 0.00000
|
|
67 10PY 0.63504 0.31752 0.31752 0.00000
|
|
68 10PZ 0.56822 0.28411 0.28411 0.00000
|
|
69 11PX 0.05200 0.02600 0.02600 0.00000
|
|
70 11PY 0.05200 0.02600 0.02600 0.00000
|
|
71 11PZ 0.02229 0.01114 0.01114 0.00000
|
|
72 12D 0 0.00032 0.00016 0.00016 0.00000
|
|
73 12D+1 0.00017 0.00008 0.00008 0.00000
|
|
74 12D-1 0.00017 0.00008 0.00008 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 0.00149 0.00075 0.00075 0.00000
|
|
78 13D+1 0.00080 0.00040 0.00040 0.00000
|
|
79 13D-1 0.00080 0.00040 0.00040 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 -0.00005 -0.00003 -0.00003 0.00000
|
|
83 14D+1 0.00180 0.00090 0.00090 0.00000
|
|
84 14D-1 0.00180 0.00090 0.00090 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 0.00005 0.00003 0.00003 0.00000
|
|
88 15F+1 0.00001 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00001 0.00000 0.00000 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 -0.00089 -0.00044 -0.00044 0.00000
|
|
95 16F+1 0.00020 0.00010 0.00010 0.00000
|
|
96 16F-1 0.00020 0.00010 0.00010 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 10.083024 0.170690
|
|
2 Cl 0.170690 17.575597
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Na 0.746287 0.000000
|
|
2 Cl -0.746287 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 0.746287 0.000000
|
|
2 Cl -0.746287 0.000000
|
|
Electronic spatial extent (au): <R**2>= 169.6853
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -9.3308 Tot= 9.3308
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.2969 YY= -19.2969 ZZ= -10.8583
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.8129 YY= -2.8129 ZZ= 5.6258
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -43.3322 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -9.5248 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -9.5248 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -25.1899 YYYY= -25.1899 ZZZZ= -114.5416 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.3966 XXZZ= -26.5168 YYZZ= -26.5168
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.191699366092D+01 E-N=-1.570658284049D+03 KE= 6.214886715873D+02
|
|
Symmetry A1 KE= 5.072152878231D+02
|
|
Symmetry A2 KE= 1.475356640460D-51
|
|
Symmetry B1 KE= 5.713669188209D+01
|
|
Symmetry B2 KE= 5.713669188209D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.703474 137.134350
|
|
2 O -40.499072 56.273994
|
|
3 O -10.428759 21.787828
|
|
4 O -7.894969 20.642007
|
|
5 O -7.894660 20.646278
|
|
6 O -7.894660 20.646278
|
|
7 O -2.821170 6.833487
|
|
8 O -1.544001 5.893783
|
|
9 O -1.544001 5.893783
|
|
10 O -1.543810 5.886150
|
|
11 O -0.942005 2.954264
|
|
12 O -0.369654 2.095564
|
|
13 O -0.353320 2.028285
|
|
14 O -0.353320 2.028285
|
|
15 V -0.020363 0.117900
|
|
16 V 0.010180 0.026638
|
|
17 V 0.010180 0.026638
|
|
18 V 0.013081 0.074683
|
|
19 V 0.025774 0.033608
|
|
20 V 0.034990 0.075005
|
|
21 V 0.034990 0.075005
|
|
22 V 0.048107 0.112833
|
|
23 V 0.066389 0.078689
|
|
24 V 0.066389 0.078689
|
|
25 V 0.075591 0.098457
|
|
26 V 0.075591 0.098457
|
|
27 V 0.080202 0.126490
|
|
28 V 0.108185 0.171264
|
|
29 V 0.109208 0.219071
|
|
30 V 0.109208 0.219071
|
|
31 V 0.163935 0.451459
|
|
32 V 0.190484 0.250856
|
|
33 V 0.198096 0.227482
|
|
34 V 0.198096 0.227482
|
|
35 V 0.211287 0.262109
|
|
36 V 0.211287 0.262109
|
|
37 V 0.228869 0.354348
|
|
38 V 0.228869 0.354348
|
|
39 V 0.245874 0.412827
|
|
40 V 0.258779 0.284096
|
|
41 V 0.258779 0.284096
|
|
42 V 0.265825 0.287849
|
|
43 V 0.265825 0.287849
|
|
44 V 0.291368 0.514532
|
|
45 V 0.322919 0.697400
|
|
46 V 0.322919 0.697400
|
|
47 V 0.343749 0.505214
|
|
48 V 0.343749 0.505214
|
|
49 V 0.354170 0.600946
|
|
50 V 0.460151 1.062608
|
|
51 V 0.495368 0.616240
|
|
52 V 0.495368 0.616240
|
|
53 V 0.504826 0.684016
|
|
54 V 0.504826 0.684016
|
|
55 V 0.533463 0.814483
|
|
56 V 0.553707 0.695740
|
|
57 V 0.553707 0.695740
|
|
58 V 0.629341 0.877836
|
|
59 V 0.629341 0.877836
|
|
60 V 0.631455 1.095740
|
|
61 V 0.718055 0.810916
|
|
62 V 0.718055 0.810916
|
|
63 V 0.723025 0.809570
|
|
64 V 0.723025 0.809570
|
|
65 V 0.783660 1.118223
|
|
66 V 0.783660 1.118223
|
|
67 V 0.874931 1.535123
|
|
68 V 0.874931 1.535123
|
|
69 V 0.879318 1.604178
|
|
70 V 1.006952 2.035741
|
|
71 V 1.086634 1.738703
|
|
72 V 1.086634 1.738703
|
|
73 V 1.158011 1.807225
|
|
74 V 1.175272 1.844656
|
|
75 V 1.175272 1.844656
|
|
76 V 1.286836 1.318222
|
|
77 V 1.286836 1.318222
|
|
78 V 1.321304 2.196601
|
|
79 V 1.388232 1.451279
|
|
80 V 1.388232 1.451279
|
|
81 V 1.602685 1.733381
|
|
82 V 1.602685 1.733381
|
|
83 V 1.759523 4.530408
|
|
84 V 2.176891 5.631841
|
|
85 V 2.677612 4.390711
|
|
86 V 2.677612 4.390711
|
|
87 V 2.733434 4.772985
|
|
88 V 2.733434 4.772985
|
|
89 V 2.766310 4.699478
|
|
90 V 2.916085 8.469619
|
|
91 V 2.916085 8.469619
|
|
92 V 3.056998 8.034740
|
|
93 V 3.178308 3.920889
|
|
94 V 3.178308 3.920889
|
|
95 V 3.236145 3.989359
|
|
96 V 3.236145 3.989359
|
|
97 V 3.294780 5.110930
|
|
98 V 3.392453 4.247200
|
|
99 V 3.392453 4.247200
|
|
100 V 6.492092 15.843260
|
|
Total kinetic energy from orbitals= 6.214886715873D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Na(23) 0.00000 0.00000 0.00000 0.00000
|
|
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 08:51:16 2019, MaxMem= 13421772800 cpu: 6.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1Na1\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360
|
|
7642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4546898\MP2=-621.661
|
|
2685\MP3=-621.6784298\PUHF=-621.4546898\PMP2-0=-621.6612685\MP4SDQ=-62
|
|
1.6769057\CCSD=-621.6764992\CCSD(T)=-621.6857223\RMSD=1.736e-09\PG=C*V
|
|
[C*(Na1Cl1)]\\@
|
|
|
|
|
|
EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS.
|
|
Job cpu time: 0 days 1 hours 53 minutes 58.8 seconds.
|
|
File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 08:51:17 2019.
|