5647 lines
368 KiB
Plaintext
5647 lines
368 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CN.inp
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Output=CN.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-120667.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 120668.
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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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4-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 Thu Apr 4 23:55:41 2019, MaxMem= 13421772800 cpu: 1.8
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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 = 2
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C
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N 1 R
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Variables:
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R 1.16945
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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= 12 14
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AtmWgt= 12.0000000 14.0030740
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NucSpn= 0 2
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 2.0440000
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NMagM= 0.0000000 0.4037610
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AtZNuc= 6.0000000 7.0000000
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Leave Link 101 at Thu Apr 4 23:55:41 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 7 0 0.000000 0.000000 1.169451
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---------------------------------------------------------------------
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Stoichiometry CN(2)
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Framework group C*V[C*(CN)]
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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 6 0 0.000000 0.000000 -0.629705
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2 7 0 0.000000 0.000000 0.539747
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002
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Leave Link 202 at Thu Apr 4 23:55:41 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: 6 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -1.189969085987
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0.4402000000D-01 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -1.189969085987
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -1.189969085987
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -1.189969085987
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -1.189969085987
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0.3569000000D-01 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -1.189969085987
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -1.189969085987
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.189969085987
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0.1000000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -1.189969085987
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0.7610000000D+00 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -1.189969085987
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0.2680000000D+00 0.1000000000D+01
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Atom N2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 1.019973502274
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 1.019973502274
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.019973502274
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0.1293000000D+01 0.1000000000D+01
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Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.019973502274
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0.1787000000D+00 0.1000000000D+01
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Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.019973502274
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0.5760000000D-01 0.1000000000D+01
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Atom N2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 1.019973502274
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.019973502274
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0.5550000000D+00 0.1000000000D+01
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Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.019973502274
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0.1725000000D+00 0.1000000000D+01
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Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.019973502274
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0.4910000000D-01 0.1000000000D+01
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Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.019973502274
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0.1654000000D+01 0.1000000000D+01
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Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.019973502274
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0.4690000000D+00 0.1000000000D+01
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Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.019973502274
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0.1510000000D+00 0.1000000000D+01
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Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.019973502274
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0.1093000000D+01 0.1000000000D+01
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Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.019973502274
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0.3640000000D+00 0.1000000000D+01
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There are 48 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 26 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 26 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 38 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 22 symmetry adapted basis functions of B1 symmetry.
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There are 22 symmetry adapted basis functions of B2 symmetry.
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92 basis functions, 144 primitive gaussians, 110 cartesian basis functions
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7 alpha electrons 6 beta electrons
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nuclear repulsion energy 19.0050186023 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 Thu Apr 4 23:55:41 2019, MaxMem= 13421772800 cpu: 1.1
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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= 92 RedAO= T EigKep= 5.08D-04 NBF= 38 10 22 22
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22
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Leave Link 302 at Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 4.5
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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 Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.57D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 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= -92.2043863185818
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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)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA)
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(SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
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(SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG)
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(PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI)
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(PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
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(SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI)
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(PI) (SG) (PI) (PI) (SG) (SG) (SG)
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 5.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11561144.
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IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405
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LenX= 13417026405 LenY= 13417013864
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -92.1373752897899
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DIIS: error= 3.92D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -92.1373752897899 IErMin= 1 ErrMin= 3.92D-02
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ErrMax= 3.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-01 BMatP= 1.85D-01
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IDIUse=3 WtCom= 6.08D-01 WtEn= 3.92D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.327 Goal= None Shift= 0.000
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GapD= 0.327 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=3.27D-03 MaxDP=1.05D-01 OVMax= 1.38D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -92.1686660198830 Delta-E= -0.031290730093 Rises=F Damp=T
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DIIS: error= 1.94D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -92.1686660198830 IErMin= 2 ErrMin= 1.94D-02
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ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-02 BMatP= 1.85D-01
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IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01
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Coeff-Com: -0.261D+00 0.126D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.211D+00 0.121D+01
|
|
Gap= 0.282 Goal= None Shift= 0.000
|
|
RMSDP=2.23D-03 MaxDP=6.62D-02 DE=-3.13D-02 OVMax= 1.37D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -92.1983579921534 Delta-E= -0.029691972270 Rises=F Damp=F
|
|
DIIS: error= 2.53D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -92.1983579921534 IErMin= 2 ErrMin= 1.94D-02
|
|
ErrMax= 2.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 3.75D-02
|
|
IDIUse=3 WtCom= 7.47D-01 WtEn= 2.53D-01
|
|
Coeff-Com: -0.344D+00 0.657D+00 0.687D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.257D+00 0.491D+00 0.767D+00
|
|
Gap= 0.308 Goal= None Shift= 0.000
|
|
RMSDP=2.74D-03 MaxDP=9.28D-02 DE=-2.97D-02 OVMax= 1.07D-01
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -92.2167120676499 Delta-E= -0.018354075497 Rises=F Damp=F
|
|
DIIS: error= 4.35D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -92.2167120676499 IErMin= 4 ErrMin= 4.35D-03
|
|
ErrMax= 4.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 2.15D-02
|
|
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.35D-02
|
|
Coeff-Com: -0.820D-01 0.141D+00 0.261D+00 0.681D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.785D-01 0.134D+00 0.250D+00 0.694D+00
|
|
Gap= 0.299 Goal= None Shift= 0.000
|
|
RMSDP=1.19D-03 MaxDP=3.94D-02 DE=-1.84D-02 OVMax= 2.02D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -92.2181733706448 Delta-E= -0.001461302995 Rises=F Damp=F
|
|
DIIS: error= 2.72D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -92.2181733706448 IErMin= 5 ErrMin= 2.72D-03
|
|
ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.06D-03
|
|
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02
|
|
Coeff-Com: -0.278D-01 0.567D-01-0.101D+00-0.111D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.271D-01 0.552D-01-0.984D-01-0.108D+00 0.118D+01
|
|
Gap= 0.296 Goal= None Shift= 0.000
|
|
RMSDP=6.01D-04 MaxDP=2.00D-02 DE=-1.46D-03 OVMax= 9.29D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -92.2186820425252 Delta-E= -0.000508671880 Rises=F Damp=F
|
|
DIIS: error= 1.03D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -92.2186820425252 IErMin= 6 ErrMin= 1.03D-03
|
|
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 3.41D-04
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
|
|
Coeff-Com: -0.833D-02 0.193D-01-0.600D-01-0.105D+00 0.177D+00 0.976D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.824D-02 0.191D-01-0.594D-01-0.104D+00 0.176D+00 0.977D+00
|
|
Gap= 0.297 Goal= None Shift= 0.000
|
|
RMSDP=3.09D-04 MaxDP=1.06D-02 DE=-5.09D-04 OVMax= 5.89D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -92.2188266403705 Delta-E= -0.000144597845 Rises=F Damp=F
|
|
DIIS: error= 4.92D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -92.2188266403705 IErMin= 7 ErrMin= 4.92D-04
|
|
ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 5.00D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03
|
|
Coeff-Com: -0.376D-02 0.778D-02-0.632D-02-0.231D-01-0.756D-01 0.661D-01
|
|
Coeff-Com: 0.103D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.374D-02 0.774D-02-0.629D-02-0.230D-01-0.753D-01 0.657D-01
|
|
Coeff: 0.103D+01
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=2.09D-04 MaxDP=6.61D-03 DE=-1.45D-04 OVMax= 2.39D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -92.2188698948867 Delta-E= -0.000043254516 Rises=F Damp=F
|
|
DIIS: error= 2.80D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -92.2188698948867 IErMin= 8 ErrMin= 2.80D-04
|
|
ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 9.49D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03
|
|
Coeff-Com: -0.177D-02 0.265D-02 0.146D-01 0.137D-01 0.341D-02-0.430D+00
|
|
Coeff-Com: 0.436D-01 0.135D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.177D-02 0.264D-02 0.146D-01 0.137D-01 0.340D-02-0.428D+00
|
|
Coeff: 0.435D-01 0.135D+01
|
|
Gap= 0.299 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-04 MaxDP=3.32D-03 DE=-4.33D-05 OVMax= 1.46D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -92.2188844385140 Delta-E= -0.000014543627 Rises=F Damp=F
|
|
DIIS: error= 7.38D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -92.2188844385140 IErMin= 9 ErrMin= 7.38D-05
|
|
ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.09D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.296D-03-0.601D-03-0.815D-03-0.131D-02 0.435D-01-0.798D-01
|
|
Coeff-Com: -0.199D+00 0.329D+00 0.909D+00
|
|
Coeff: 0.296D-03-0.601D-03-0.815D-03-0.131D-02 0.435D-01-0.798D-01
|
|
Coeff: -0.199D+00 0.329D+00 0.909D+00
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=4.20D-05 MaxDP=1.40D-03 DE=-1.45D-05 OVMax= 7.95D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -92.2188849308981 Delta-E= -0.000000492384 Rises=F Damp=F
|
|
DIIS: error= 2.20D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -92.2188849308981 IErMin=10 ErrMin= 2.20D-05
|
|
ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.12D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.222D-03-0.400D-03-0.103D-02-0.196D-02 0.808D-02 0.265D-01
|
|
Coeff-Com: -0.506D-01-0.724D-01 0.260D+00 0.832D+00
|
|
Coeff: 0.222D-03-0.400D-03-0.103D-02-0.196D-02 0.808D-02 0.265D-01
|
|
Coeff: -0.506D-01-0.724D-01 0.260D+00 0.832D+00
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=2.26D-05 MaxDP=7.26D-04 DE=-4.92D-07 OVMax= 2.69D-04
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -92.2188849701527 Delta-E= -0.000000039255 Rises=F Damp=F
|
|
DIIS: error= 8.76D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -92.2188849701527 IErMin=11 ErrMin= 8.76D-06
|
|
ErrMax= 8.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 2.82D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.119D-03-0.233D-03 0.830D-05-0.564D-04-0.274D-02 0.142D-01
|
|
Coeff-Com: 0.548D-02-0.485D-01-0.489D-02 0.230D+00 0.806D+00
|
|
Coeff: 0.119D-03-0.233D-03 0.830D-05-0.564D-04-0.274D-02 0.142D-01
|
|
Coeff: 0.548D-02-0.485D-01-0.489D-02 0.230D+00 0.806D+00
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=8.16D-06 MaxDP=2.67D-04 DE=-3.93D-08 OVMax= 7.56D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -92.2188849740369 Delta-E= -0.000000003884 Rises=F Damp=F
|
|
DIIS: error= 3.14D-06 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -92.2188849740369 IErMin=12 ErrMin= 3.14D-06
|
|
ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 3.59D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.624D-04-0.123D-03 0.745D-04 0.245D-03-0.123D-02 0.251D-02
|
|
Coeff-Com: 0.569D-02-0.831D-02-0.200D-01 0.300D-02 0.218D+00 0.800D+00
|
|
Coeff: 0.624D-04-0.123D-03 0.745D-04 0.245D-03-0.123D-02 0.251D-02
|
|
Coeff: 0.569D-02-0.831D-02-0.200D-01 0.300D-02 0.218D+00 0.800D+00
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=1.29D-06 MaxDP=4.36D-05 DE=-3.88D-09 OVMax= 2.01D-05
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -92.2188849748949 Delta-E= -0.000000000858 Rises=F Damp=F
|
|
DIIS: error= 1.33D-06 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -92.2188849748949 IErMin=13 ErrMin= 1.33D-06
|
|
ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 5.78D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.954D-05-0.210D-04 0.619D-04 0.121D-03-0.232D-03-0.422D-03
|
|
Coeff-Com: 0.154D-02 0.131D-02-0.520D-02-0.141D-01-0.585D-02 0.140D+00
|
|
Coeff-Com: 0.883D+00
|
|
Coeff: 0.954D-05-0.210D-04 0.619D-04 0.121D-03-0.232D-03-0.422D-03
|
|
Coeff: 0.154D-02 0.131D-02-0.520D-02-0.141D-01-0.585D-02 0.140D+00
|
|
Coeff: 0.883D+00
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=3.35D-07 MaxDP=1.10D-05 DE=-8.58D-10 OVMax= 7.90D-06
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -92.2188849749816 Delta-E= -0.000000000087 Rises=F Damp=F
|
|
DIIS: error= 2.06D-07 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -92.2188849749816 IErMin=14 ErrMin= 2.06D-07
|
|
ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 5.79D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.142D-05-0.268D-05-0.492D-05 0.135D-05 0.659D-04-0.102D-03
|
|
Coeff-Com: -0.273D-03 0.308D-03 0.897D-03 0.786D-05-0.142D-01-0.587D-01
|
|
Coeff-Com: 0.656D-01 0.101D+01
|
|
Coeff: 0.142D-05-0.268D-05-0.492D-05 0.135D-05 0.659D-04-0.102D-03
|
|
Coeff: -0.273D-03 0.308D-03 0.897D-03 0.786D-05-0.142D-01-0.587D-01
|
|
Coeff: 0.656D-01 0.101D+01
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=1.21D-07 MaxDP=3.84D-06 DE=-8.66D-11 OVMax= 1.37D-06
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
E= -92.2188849749831 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.27D-08 at cycle 15 NSaved= 15.
|
|
NSaved=15 IEnMin=15 EnMin= -92.2188849749831 IErMin=15 ErrMin= 3.27D-08
|
|
ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-14 BMatP= 1.94D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.234D-06-0.360D-06-0.490D-05-0.630D-05 0.116D-04 0.452D-04
|
|
Coeff-Com: -0.186D-03-0.201D-03 0.623D-03 0.175D-02 0.184D-03-0.206D-01
|
|
Coeff-Com: -0.870D-01 0.235D+00 0.870D+00
|
|
Coeff: 0.234D-06-0.360D-06-0.490D-05-0.630D-05 0.116D-04 0.452D-04
|
|
Coeff: -0.186D-03-0.201D-03 0.623D-03 0.175D-02 0.184D-03-0.206D-01
|
|
Coeff: -0.870D-01 0.235D+00 0.870D+00
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=3.40D-08 MaxDP=1.21D-06 DE=-1.59D-12 OVMax= 3.47D-07
|
|
|
|
Cycle 16 Pass 1 IDiag 1:
|
|
E= -92.2188849749834 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.70D-09 at cycle 16 NSaved= 16.
|
|
NSaved=16 IEnMin=16 EnMin= -92.2188849749834 IErMin=16 ErrMin= 8.70D-09
|
|
ErrMax= 8.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 9.29D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.163D-06-0.325D-06 0.480D-07 0.465D-06-0.436D-05 0.119D-04
|
|
Coeff-Com: 0.138D-05-0.401D-04 0.204D-04 0.102D-03 0.696D-03 0.144D-02
|
|
Coeff-Com: -0.112D-01-0.109D-01 0.424D-01 0.978D+00
|
|
Coeff: 0.163D-06-0.325D-06 0.480D-07 0.465D-06-0.436D-05 0.119D-04
|
|
Coeff: 0.138D-05-0.401D-04 0.204D-04 0.102D-03 0.696D-03 0.144D-02
|
|
Coeff: -0.112D-01-0.109D-01 0.424D-01 0.978D+00
|
|
Gap= 0.298 Goal= None Shift= 0.000
|
|
RMSDP=2.55D-09 MaxDP=8.57D-08 DE=-2.56D-13 OVMax= 4.91D-08
|
|
|
|
SCF Done: E(ROHF) = -92.2188849750 A.U. after 16 cycles
|
|
NFock= 16 Conv=0.25D-08 -V/T= 2.0027
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.196598329068D+01 PE=-2.539691619745D+02 EE= 5.077927510651D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 23:55:43 2019, MaxMem= 13421772800 cpu: 29.5
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 3.57D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.91D-04
|
|
Largest core mixing into a valence orbital is 3.81D-05
|
|
Largest valence mixing into a core orbital is 2.12D-04
|
|
Largest core mixing into a valence orbital is 4.37D-05
|
|
Range of M.O.s used for correlation: 3 92
|
|
NBasis= 92 NAE= 7 NBE= 6 NFC= 2 NFV= 0
|
|
NROrb= 90 NOA= 5 NOB= 4 NVA= 85 NVB= 86
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.16694642D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.16649177D+02
|
|
|
|
Singles contribution to E2= -0.2708092497D-02
|
|
Leave Link 801 at Thu Apr 4 23:55:44 2019, MaxMem= 13421772800 cpu: 9.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421361291
|
|
LASXX= 444816 LTotXX= 444816 LenRXX= 444816
|
|
LTotAB= 465051 MaxLAS= 2747250 LenRXY= 2747250
|
|
NonZer= 2879550 LenScr= 4718592 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 7910658
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421361291
|
|
LASXX= 356973 LTotXX= 356973 LenRXX= 2197800
|
|
LTotAB= 331471 MaxLAS= 2197800 LenRXY= 331471
|
|
NonZer= 2303640 LenScr= 3932160 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 6461431
|
|
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 = 0.1659367360D-01 E2= -0.4536762342D-01
|
|
alpha-beta T2 = 0.8914523690D-01 E2= -0.2413407149D+00
|
|
beta-beta T2 = 0.1560596514D-01 E2= -0.3831848705D-01
|
|
ANorm= 0.1060133155D+01
|
|
E2 = -0.3277349178D+00 EUMP2 = -0.92546619892813D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.92218884975D+02 E(PMP2)= -0.92546619893D+02
|
|
Leave Link 804 at Thu Apr 4 23:55:46 2019, MaxMem= 13421772800 cpu: 55.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11504248.
|
|
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= 4278 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= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.31618147D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.4873622D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3182341028
|
|
E3= 0.64341148D-02 EROMP3= -0.92540185778D+02
|
|
E4(SDQ)= -0.10497865D-01 ROMP4(SDQ)= -0.92550683643D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.31794476 E(Corr)= -92.536829739
|
|
NORM(A)= 0.10557166D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.8028990D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3168221745
|
|
DE(Corr)= -0.31146794 E(CORR)= -92.530352911 Delta= 6.48D-03
|
|
NORM(A)= 0.10552298D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.0277905D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3235259307
|
|
DE(Corr)= -0.31493051 E(CORR)= -92.533815485 Delta=-3.46D-03
|
|
NORM(A)= 0.10607974D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.8492410D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3366538789
|
|
DE(Corr)= -0.32087074 E(CORR)= -92.539755710 Delta=-5.94D-03
|
|
NORM(A)= 0.10974995D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.6986381D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3354186133
|
|
DE(Corr)= -0.33957965 E(CORR)= -92.558464628 Delta=-1.87D-02
|
|
NORM(A)= 0.10948713D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.8519666D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3332632465
|
|
DE(Corr)= -0.33598017 E(CORR)= -92.554865143 Delta= 3.60D-03
|
|
NORM(A)= 0.10910696D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.4153529D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3331499187
|
|
DE(Corr)= -0.33307289 E(CORR)= -92.551957864 Delta= 2.91D-03
|
|
NORM(A)= 0.10938737D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 8.6403013D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3333311792
|
|
DE(Corr)= -0.33339279 E(CORR)= -92.552277768 Delta=-3.20D-04
|
|
NORM(A)= 0.10946290D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.9997339D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3333445306
|
|
DE(Corr)= -0.33327283 E(CORR)= -92.552157809 Delta= 1.20D-04
|
|
NORM(A)= 0.10950665D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.0775315D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3332961934
|
|
DE(Corr)= -0.33332473 E(CORR)= -92.552209710 Delta=-5.19D-05
|
|
NORM(A)= 0.10949512D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 8.3706092D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3333228738
|
|
DE(Corr)= -0.33331157 E(CORR)= -92.552196548 Delta= 1.32D-05
|
|
NORM(A)= 0.10949934D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.1595995D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3333032792
|
|
DE(Corr)= -0.33330772 E(CORR)= -92.552192699 Delta= 3.85D-06
|
|
NORM(A)= 0.10949883D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.8688125D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3333135005
|
|
DE(Corr)= -0.33331176 E(CORR)= -92.552196737 Delta=-4.04D-06
|
|
NORM(A)= 0.10950100D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 9.9165844D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3333120909
|
|
DE(Corr)= -0.33331164 E(CORR)= -92.552196619 Delta= 1.18D-07
|
|
NORM(A)= 0.10950166D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.6633381D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3333129076
|
|
DE(Corr)= -0.33331289 E(CORR)= -92.552197867 Delta=-1.25D-06
|
|
NORM(A)= 0.10950199D+01
|
|
Iteration Nr. 16
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.6541363D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3333128789
|
|
DE(Corr)= -0.33331277 E(CORR)= -92.552197749 Delta= 1.19D-07
|
|
NORM(A)= 0.10950206D+01
|
|
Iteration Nr. 17
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.2515641D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3333124691
|
|
DE(Corr)= -0.33331266 E(CORR)= -92.552197638 Delta= 1.11D-07
|
|
NORM(A)= 0.10950206D+01
|
|
Iteration Nr. 18
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 7.5393523D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3333125421
|
|
DE(Corr)= -0.33331260 E(CORR)= -92.552197576 Delta= 6.15D-08
|
|
NORM(A)= 0.10950208D+01
|
|
CI/CC converged in 18 iterations to DelEn= 6.15D-08 Conv= 1.00D-07 ErrA1= 7.54D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
BB 4 7 -0.205744D+00
|
|
Largest amplitude= 2.06D-01
|
|
Time for triples= 8861.39 seconds.
|
|
T4(CCSD)= -0.23999231D-01
|
|
T5(CCSD)= 0.36021735D-02
|
|
CCSD(T)= -0.92572594634D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 00:02:41 2019, MaxMem= 13421772800 cpu: 9558.0
|
|
(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)
|
|
Virtual (SG) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(SG) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG)
|
|
(PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI)
|
|
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (SG) (SG)
|
|
The electronic state is 2-SG.
|
|
Alpha occ. eigenvalues -- -15.63239 -11.36987 -1.26924 -0.72993 -0.58967
|
|
Alpha occ. eigenvalues -- -0.52391 -0.52391
|
|
Alpha virt. eigenvalues -- 0.06737 0.07303 0.07357 0.07357 0.13232
|
|
Alpha virt. eigenvalues -- 0.13232 0.15572 0.18562 0.18562 0.25485
|
|
Alpha virt. eigenvalues -- 0.29197 0.29197 0.35454 0.39853 0.39853
|
|
Alpha virt. eigenvalues -- 0.46793 0.47046 0.47046 0.53755 0.55614
|
|
Alpha virt. eigenvalues -- 0.55614 0.66015 0.66015 0.70084 0.93138
|
|
Alpha virt. eigenvalues -- 1.00532 1.00532 1.01590 1.01590 1.06989
|
|
Alpha virt. eigenvalues -- 1.06989 1.10271 1.10271 1.11943 1.20493
|
|
Alpha virt. eigenvalues -- 1.20493 1.23393 1.33860 1.43100 1.43100
|
|
Alpha virt. eigenvalues -- 1.64035 1.64035 1.66580 1.66580 1.86588
|
|
Alpha virt. eigenvalues -- 1.86588 1.86648 2.09615 2.09615 2.10260
|
|
Alpha virt. eigenvalues -- 2.10260 2.21246 2.49661 2.78061 2.78061
|
|
Alpha virt. eigenvalues -- 3.26325 3.35869 3.35869 3.41332 3.41332
|
|
Alpha virt. eigenvalues -- 3.41487 3.41487 3.54931 3.54931 3.62399
|
|
Alpha virt. eigenvalues -- 3.64036 3.64036 3.67115 4.43827 4.43827
|
|
Alpha virt. eigenvalues -- 4.55780 4.94990 4.94990 5.16139 5.16139
|
|
Alpha virt. eigenvalues -- 5.34408 5.34408 5.53118 5.53118 5.95774
|
|
Alpha virt. eigenvalues -- 5.97886 5.97886 6.08955 11.07245 15.58319
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.63239 -11.36987 -1.26924 -0.72993 -0.58967
|
|
1 1 C 1S 0.00014 0.97883 -0.13343 0.10935 0.00000
|
|
2 2S 0.00083 -0.00908 0.30830 -0.29218 0.00000
|
|
3 3S 0.00063 0.04050 0.07368 -0.07230 0.00000
|
|
4 4S -0.00434 0.01326 0.13569 -0.18112 0.00000
|
|
5 5S -0.00034 0.00319 0.03326 -0.02338 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.21741
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00043 -0.00157 0.12840 -0.06031 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.28387
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00010 0.00386 0.12672 -0.06039 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.12194
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00257 0.00607 0.01374 -0.02585 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00181
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00091 0.00012 -0.00309 0.00000
|
|
18 10D 0 -0.00016 0.00052 0.02220 -0.01088 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.02163
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00010 0.00210 0.00556 -0.00072 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.02417
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00053 0.00153 -0.01156 -0.00136 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00714
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00051 0.00052 0.00807 -0.00567 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00878
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00021 0.00050 -0.00931 0.00558 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00089
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.97793 -0.00093 -0.17349 -0.11798 0.00000
|
|
48 2S -0.00917 -0.00088 0.41598 0.32012 0.00000
|
|
49 3S 0.04194 -0.00026 0.10812 0.08881 0.00000
|
|
50 4S 0.00755 -0.00961 0.10984 0.40815 0.00000
|
|
51 5S 0.00039 -0.00561 -0.06881 0.07609 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.23963
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00224 -0.00021 -0.10337 0.25257 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.31647
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00099 0.00088 -0.11407 0.30305 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.22546
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00148 0.00179 0.04667 0.13687 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.02271
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00001 0.00075 0.02545 -0.00163 0.00000
|
|
64 10D 0 0.00061 0.00000 0.01465 -0.01262 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01709
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00038 0.00000 0.01208 -0.01113 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.03505
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00003 0.00055 -0.02419 0.00229 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01980
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 -0.00014 -0.00043 -0.00439 0.00196 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00710
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00033 0.00001 0.00153 0.00011 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00317
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
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O O V V V
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Eigenvalues -- -0.52391 -0.52391 0.06737 0.07303 0.07357
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1 1 C 1S 0.00000 0.11582 0.03563 -0.00516 0.00000
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2 2S 0.00000 -0.33583 -0.07546 -0.04414 0.00000
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3 3S 0.00000 -0.08489 -0.03897 -0.01261 0.00000
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4 4S 0.00000 -0.25814 0.70620 -2.58035 0.00000
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5 5S 0.00000 0.02737 3.13808 -6.16584 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.21741 0.00000 0.00000 0.00000 0.01793
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8 6PZ 0.00000 0.28699 0.04628 -0.00074 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.28387 0.00000 0.00000 0.00000 0.04704
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11 7PZ 0.00000 0.39076 0.09340 -0.19725 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.12194 0.00000 0.00000 0.00000 -0.03201
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14 8PZ 0.00000 0.12523 0.95654 -1.52771 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY -0.00181 0.00000 0.00000 0.00000 1.76789
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 -0.02032 0.09121 -0.09623 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.02417 0.00000 0.00000 0.00000 -0.06388
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 -0.01639 0.08520 -0.37880 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 -0.00714 0.00000 0.00000 0.00000 0.08020
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00878 0.00000 0.00000 0.00000 -0.00707
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.00491 0.02293 -0.02354 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -0.00089 0.00000 0.00000 0.00000 -0.00630
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 -0.02008 0.00318 -0.02349 0.00000
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48 2S 0.00000 0.04459 -0.01695 0.06160 0.00000
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49 3S 0.00000 0.01290 -0.00920 0.01317 0.00000
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50 4S 0.00000 -0.07523 -0.83434 1.76702 0.00000
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51 5S 0.00000 -0.07727 -2.35868 7.14504 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.23963 0.00000 0.00000 0.00000 -0.08287
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54 6PZ 0.00000 -0.13600 -0.01959 0.02071 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.31647 0.00000 0.00000 0.00000 -0.09850
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57 7PZ 0.00000 -0.15206 0.00553 -0.02777 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.22546 0.00000 0.00000 0.00000 -0.07756
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60 8PZ 0.00000 -0.03326 0.26540 -0.88260 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.02271 0.00000 0.00000 0.00000 -0.99141
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63 9PZ 0.00000 0.01651 1.14391 -1.18890 0.00000
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64 10D 0 0.00000 0.01033 -0.00169 -0.00164 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 -0.01709 0.00000 0.00000 0.00000 0.00293
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00593 0.00197 0.05902 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11D-1 -0.03505 0.00000 0.00000 0.00000 -0.02568
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 -0.01747 -0.04623 0.11418 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-1 -0.01980 0.00000 0.00000 0.00000 0.03061
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 -0.00391 -0.00002 -0.00467 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00710 0.00000 0.00000 0.00000 0.00071
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 -0.00009 -0.00754 -0.00755 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 14F-1 0.00317 0.00000 0.00000 0.00000 0.00514
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
|
|
V V V V V
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|
Eigenvalues -- 0.07357 0.13232 0.13232 0.15572 0.18562
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|
1 1 C 1S 0.00000 0.00000 0.00000 -0.02013 0.00000
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2 2S 0.00000 0.00000 0.00000 0.15582 0.00000
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3 3S 0.00000 0.00000 0.00000 0.07640 0.00000
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4 4S 0.00000 0.00000 0.00000 1.72334 0.00000
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5 5S 0.00000 0.00000 0.00000 0.05841 0.00000
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6 6PX 0.01793 0.00000 -0.16211 0.00000 0.00000
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7 6PY 0.00000 -0.16211 0.00000 0.00000 0.14486
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8 6PZ 0.00000 0.00000 0.00000 -0.00817 0.00000
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9 7PX 0.04704 0.00000 -0.31817 0.00000 0.00000
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10 7PY 0.00000 -0.31817 0.00000 0.00000 0.06368
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11 7PZ 0.00000 0.00000 0.00000 0.05310 0.00000
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12 8PX -0.03201 0.00000 -1.46218 0.00000 0.00000
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13 8PY 0.00000 -1.46218 0.00000 0.00000 -0.83277
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14 8PZ 0.00000 0.00000 0.00000 -0.62339 0.00000
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15 9PX 1.76789 0.00000 -0.57013 0.00000 0.00000
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16 9PY 0.00000 -0.57013 0.00000 0.00000 -2.01167
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17 9PZ 0.00000 0.00000 0.00000 -1.30797 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00708 0.00000
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19 10D+1 -0.00815 0.00000 0.01616 0.00000 0.00000
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20 10D-1 0.00000 0.01616 0.00000 0.00000 -0.01875
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 -0.05143 0.00000
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24 11D+1 -0.06388 0.00000 -0.13964 0.00000 0.00000
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25 11D-1 0.00000 -0.13964 0.00000 0.00000 -0.18959
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 -0.51962 0.00000
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29 12D+1 0.08020 0.00000 -0.32799 0.00000 0.00000
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30 12D-1 0.00000 -0.32799 0.00000 0.00000 -0.97589
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00152 0.00000
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34 13F+1 -0.00707 0.00000 -0.00708 0.00000 0.00000
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35 13F-1 0.00000 -0.00708 0.00000 0.00000 0.00086
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 -0.05480 0.00000
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41 14F+1 -0.00630 0.00000 -0.06691 0.00000 0.00000
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42 14F-1 0.00000 -0.06691 0.00000 0.00000 -0.08856
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 0.00000 0.00000 0.00938 0.00000
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48 2S 0.00000 0.00000 0.00000 0.04061 0.00000
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49 3S 0.00000 0.00000 0.00000 0.01400 0.00000
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50 4S 0.00000 0.00000 0.00000 0.47316 0.00000
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51 5S 0.00000 0.00000 0.00000 -0.99745 0.00000
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52 6PX -0.08287 0.00000 0.08789 0.00000 0.00000
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53 6PY 0.00000 0.08789 0.00000 0.00000 -0.17984
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54 6PZ 0.00000 0.00000 0.00000 -0.02436 0.00000
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55 7PX -0.09850 0.00000 0.15889 0.00000 0.00000
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56 7PY 0.00000 0.15889 0.00000 0.00000 -0.22392
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57 7PZ 0.00000 0.00000 0.00000 -0.06949 0.00000
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58 8PX -0.07756 0.00000 0.77802 0.00000 0.00000
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59 8PY 0.00000 0.77802 0.00000 0.00000 0.49669
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60 8PZ 0.00000 0.00000 0.00000 0.41489 0.00000
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61 9PX -0.99141 0.00000 1.77181 0.00000 0.00000
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62 9PY 0.00000 1.77181 0.00000 0.00000 2.73724
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63 9PZ 0.00000 0.00000 0.00000 2.71004 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00233 0.00000
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65 10D+1 0.00293 0.00000 0.01054 0.00000 0.00000
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66 10D-1 0.00000 0.01054 0.00000 0.00000 -0.00172
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.02048 0.00000
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70 11D+1 -0.02568 0.00000 -0.03863 0.00000 0.00000
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71 11D-1 0.00000 -0.03863 0.00000 0.00000 -0.04138
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 -0.49190 0.00000
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75 12D+1 0.03061 0.00000 -0.40947 0.00000 0.00000
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76 12D-1 0.00000 -0.40947 0.00000 0.00000 -0.60060
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 -0.00425 0.00000
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80 13F+1 0.00071 0.00000 -0.00547 0.00000 0.00000
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81 13F-1 0.00000 -0.00547 0.00000 0.00000 -0.00378
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.04355 0.00000
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87 14F+1 0.00514 0.00000 0.06098 0.00000 0.00000
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88 14F-1 0.00000 0.06098 0.00000 0.00000 0.06591
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
|
|
V V V V V
|
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Eigenvalues -- 0.18562 0.25485 0.29197 0.29197 0.35454
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|
1 1 C 1S 0.00000 -0.00184 0.00000 0.00000 -0.00361
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2 2S 0.00000 -0.09016 0.00000 0.00000 -0.19239
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3 3S 0.00000 -0.02765 0.00000 0.00000 -0.06407
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4 4S 0.00000 -6.48989 0.00000 0.00000 -2.56720
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5 5S 0.00000 -9.43427 0.00000 0.00000 -3.32093
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6 6PX 0.14486 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.02683 0.00000 0.00000 0.04289
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9 7PX 0.06368 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 -0.46609 0.00000 0.00000 0.03219
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12 8PX -0.83277 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 -3.80257 0.00000 0.00000 -0.20814
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15 9PX -2.01167 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 -2.78403 0.00000 0.00000 0.37077
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18 10D 0 0.00000 -0.02965 0.00000 0.00000 0.03220
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19 10D+1 -0.01875 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.03543 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.03543 0.00000
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23 11D 0 0.00000 -0.31686 0.00000 0.00000 0.02202
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24 11D+1 -0.18959 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 -0.07604 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 -0.07604 0.00000
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28 12D 0 0.00000 -1.42512 0.00000 0.00000 1.71954
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29 12D+1 -0.97589 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 1.15602 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 1.15602 0.00000
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33 13F 0 0.00000 -0.01261 0.00000 0.00000 -0.00548
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34 13F+1 0.00086 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 -0.00602 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.00602 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.07572 0.00000 0.00000 0.12995
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41 14F+1 -0.08856 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.04791 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.04791 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 0.05586 0.00000 0.00000 0.00849
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48 2S 0.00000 -0.16229 0.00000 0.00000 -0.04303
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49 3S 0.00000 -0.06375 0.00000 0.00000 -0.02536
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50 4S 0.00000 4.24223 0.00000 0.00000 -1.22705
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51 5S 0.00000 13.10104 0.00000 0.00000 5.73088
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52 6PX -0.17984 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 -0.01168 0.00000 0.00000 -0.09902
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55 7PX -0.22392 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 -0.18483 0.00000 0.00000 0.02224
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58 8PX 0.49669 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 -2.22237 0.00000 0.00000 -1.42327
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61 9PX 2.73724 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 -1.45325 0.00000 0.00000 -2.46097
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64 10D 0 0.00000 -0.00544 0.00000 0.00000 -0.00050
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65 10D+1 -0.00172 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00499 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00499 0.00000
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69 11D 0 0.00000 0.14910 0.00000 0.00000 0.02401
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70 11D+1 -0.04138 0.00000 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.02896 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.02896 0.00000
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74 12D 0 0.00000 0.15662 0.00000 0.00000 0.44965
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75 12D+1 -0.60060 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 -0.18250 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 -0.18250 0.00000
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79 13F 0 0.00000 -0.01171 0.00000 0.00000 -0.00348
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80 13F+1 -0.00378 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 -0.00891 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 -0.00891 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 -0.01264 0.00000 0.00000 -0.00463
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87 14F+1 0.06591 0.00000 0.00000 0.00000 0.00000
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.02633 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.02633 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
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V V V V V
|
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Eigenvalues -- 0.39853 0.39853 0.46793 0.47046 0.47046
|
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1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.07296
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2 2S 0.00000 0.00000 0.00000 0.00000 -0.19035
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3 3S 0.00000 0.00000 0.00000 0.00000 0.08083
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4 4S 0.00000 0.00000 0.00000 0.00000 -6.54956
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5 5S 0.00000 0.00000 0.00000 0.00000 -5.22573
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6 6PX 0.00000 -0.07832 0.00000 -0.21504 0.00000
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7 6PY -0.07832 0.00000 -0.21504 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.12735
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9 7PX 0.00000 -0.37087 0.00000 0.02319 0.00000
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10 7PY -0.37087 0.00000 0.02319 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09989
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12 8PX 0.00000 -2.30703 0.00000 4.69904 0.00000
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13 8PY -2.30703 0.00000 4.69904 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 -7.56765
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15 9PX 0.00000 -1.17009 0.00000 0.24358 0.00000
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16 9PY -1.17009 0.00000 0.24358 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.03546
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.03243
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19 10D+1 0.00000 -0.00132 0.00000 -0.02874 0.00000
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20 10D-1 -0.00132 0.00000 -0.02874 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.68959
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24 11D+1 0.00000 -0.23166 0.00000 0.80689 0.00000
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25 11D-1 -0.23166 0.00000 0.80689 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 -2.42228
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29 12D+1 0.00000 -2.44341 0.00000 1.39183 0.00000
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30 12D-1 -2.44341 0.00000 1.39183 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.01673
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34 13F+1 0.00000 0.01209 0.00000 0.03315 0.00000
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35 13F-1 0.01209 0.00000 0.03315 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.30081
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41 14F+1 0.00000 -0.24869 0.00000 0.30088 0.00000
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42 14F-1 -0.24869 0.00000 0.30088 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03089
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48 2S 0.00000 0.00000 0.00000 0.00000 0.18557
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49 3S 0.00000 0.00000 0.00000 0.00000 0.08433
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50 4S 0.00000 0.00000 0.00000 0.00000 8.83262
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51 5S 0.00000 0.00000 0.00000 0.00000 5.87252
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52 6PX 0.00000 0.13380 0.00000 -0.02520 0.00000
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53 6PY 0.13380 0.00000 -0.02520 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00797
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55 7PX 0.00000 0.13165 0.00000 -0.18100 0.00000
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56 7PY 0.13165 0.00000 -0.18100 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40787
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58 8PX 0.00000 2.57272 0.00000 -2.98613 0.00000
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59 8PY 2.57272 0.00000 -2.98613 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 -1.36155
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61 9PX 0.00000 1.73013 0.00000 -1.70319 0.00000
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62 9PY 1.73013 0.00000 -1.70319 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.15687
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.01409
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65 10D+1 0.00000 0.01917 0.00000 -0.00089 0.00000
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66 10D-1 0.01917 0.00000 -0.00089 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.04558
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70 11D+1 0.00000 -0.14271 0.00000 0.34233 0.00000
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71 11D-1 -0.14271 0.00000 0.34233 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.52377
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75 12D+1 0.00000 -0.56986 0.00000 1.91626 0.00000
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76 12D-1 -0.56986 0.00000 1.91626 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.01056
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80 13F+1 0.00000 0.00330 0.00000 0.00049 0.00000
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81 13F-1 0.00330 0.00000 0.00049 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.09328
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87 14F+1 0.00000 0.05161 0.00000 -0.27763 0.00000
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88 14F-1 0.05161 0.00000 -0.27763 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-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
|
|
Eigenvalues -- 0.53755 0.55614 0.55614 0.66015 0.66015
|
|
1 1 C 1S 0.09042 0.00000 0.00000 0.00000 0.00000
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2 2S -0.02808 0.00000 0.00000 0.00000 0.00000
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3 3S 0.06736 0.00000 0.00000 0.00000 0.00000
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4 4S 6.40423 0.00000 0.00000 0.00000 0.00000
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5 5S 2.55265 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.16713
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7 6PY 0.00000 0.00000 0.00000 0.16713 0.00000
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8 6PZ -0.05108 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.79519
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10 7PY 0.00000 0.00000 0.00000 0.79519 0.00000
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11 7PZ 0.39900 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.88961
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13 8PY 0.00000 0.00000 0.00000 0.88961 0.00000
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14 8PZ 1.22891 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.87343
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16 9PY 0.00000 0.00000 0.00000 0.87343 0.00000
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17 9PZ 0.11654 0.00000 0.00000 0.00000 0.00000
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18 10D 0 -0.00482 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02539
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20 10D-1 0.00000 0.00000 0.00000 -0.02539 0.00000
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21 10D+2 0.00000 0.01708 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.01708 0.00000 0.00000
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23 11D 0 -0.00333 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.05122
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25 11D-1 0.00000 0.00000 0.00000 -0.05122 0.00000
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26 11D+2 0.00000 -0.11337 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 -0.11337 0.00000 0.00000
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28 12D 0 0.21235 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.46427
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30 12D-1 0.00000 0.00000 0.00000 0.46427 0.00000
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31 12D+2 0.00000 -1.01107 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 -1.01107 0.00000 0.00000
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33 13F 0 -0.01321 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01193
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35 13F-1 0.00000 0.00000 0.00000 -0.01193 0.00000
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36 13F+2 0.00000 0.02646 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.02646 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.03676 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.08795
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42 14F-1 0.00000 0.00000 0.00000 -0.08795 0.00000
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43 14F+2 0.00000 -0.23913 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 -0.23913 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.02657 0.00000 0.00000 0.00000 0.00000
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48 2S 0.11678 0.00000 0.00000 0.00000 0.00000
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49 3S 0.03080 0.00000 0.00000 0.00000 0.00000
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50 4S -2.70580 0.00000 0.00000 0.00000 0.00000
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51 5S -5.34443 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 -0.12481
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53 6PY 0.00000 0.00000 0.00000 -0.12481 0.00000
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54 6PZ 0.02022 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 -0.16749
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56 7PY 0.00000 0.00000 0.00000 -0.16749 0.00000
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57 7PZ 0.05619 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 -0.48651
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59 8PY 0.00000 0.00000 0.00000 -0.48651 0.00000
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60 8PZ 1.98988 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 -1.33818
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62 9PY 0.00000 0.00000 0.00000 -1.33818 0.00000
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63 9PZ 2.11892 0.00000 0.00000 0.00000 0.00000
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64 10D 0 -0.02878 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.02825
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66 10D-1 0.00000 0.00000 0.00000 0.02825 0.00000
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67 10D+2 0.00000 0.03376 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.03376 0.00000 0.00000
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69 11D 0 -0.05379 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.14636
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71 11D-1 0.00000 0.00000 0.00000 -0.14636 0.00000
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72 11D+2 0.00000 -0.06657 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 -0.06657 0.00000 0.00000
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74 12D 0 -1.81761 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 1.70839
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76 12D-1 0.00000 0.00000 0.00000 1.70839 0.00000
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77 12D+2 0.00000 1.66481 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 1.66481 0.00000 0.00000
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79 13F 0 -0.00673 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.01866
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81 13F-1 0.00000 0.00000 0.00000 0.01866 0.00000
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82 13F+2 0.00000 0.02011 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.02011 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.14985 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.11559
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88 14F-1 0.00000 0.00000 0.00000 -0.11559 0.00000
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89 14F+2 0.00000 -0.16092 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 -0.16092 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-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
|
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Eigenvalues -- 0.70084 0.93138 1.00532 1.00532 1.01590
|
|
1 1 C 1S 0.02799 0.09228 0.00000 0.00000 0.00000
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2 2S -0.02764 0.02603 0.00000 0.00000 0.00000
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3 3S 0.04467 -0.01505 0.00000 0.00000 0.00000
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4 4S 12.44848 9.67053 0.00000 0.00000 0.00000
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5 5S 6.14417 4.86214 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00086
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.15140 -0.14094 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 -1.04041
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 1.72148 0.73318 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 -4.97601
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 6.11368 4.62637 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 -0.57002
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 1.74434 0.73988 0.00000 0.00000 0.00000
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18 10D 0 0.03180 0.08193 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 -0.01273 0.00000
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23 11D 0 0.22912 1.06351 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -1.00619
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 1.12151 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 1.12151 0.00000
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28 12D 0 1.65614 0.06999 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -2.38849
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 -0.56463 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 -0.56463 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.02021 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.08783 -0.00759 0.00000 0.00000 0.00000
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48 2S -0.23503 -0.03184 0.00000 0.00000 0.00000
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49 3S -0.01478 0.04179 0.00000 0.00000 0.00000
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50 4S -9.67297 -6.61907 0.00000 0.00000 0.00000
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51 5S -10.03769 -8.19382 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 -0.25156
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53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.02137 -0.28529 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 -0.50644
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.45096 -0.19585 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 6.15319
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 4.76671 4.51562 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 1.29708
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.95134 1.40911 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.04211
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00133 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.15660 0.00000
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74 12D 0 0.02407 -0.17070 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 -0.11320 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 -0.11320 0.00000
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79 13F 0 0.03486 0.04213 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.01303
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00698 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00698 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.08761 -0.08381 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.24973
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 -0.06400 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
|
|
V V V V V
|
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Eigenvalues -- 1.01590 1.06989 1.06989 1.10271 1.10271
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1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 -0.05209
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7 6PY 0.00086 0.00000 0.00000 -0.05209 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 -0.89983
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10 7PY -1.04041 0.00000 0.00000 -0.89983 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 -2.66131
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13 8PY -4.97601 0.00000 0.00000 -2.66131 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY -0.57002 0.00000 0.00000 0.10420 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.01405 0.00000 0.00000 -0.02526 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -1.60772
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25 11D-1 -1.00619 0.00000 0.00000 -1.60772 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.17846
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30 12D-1 -2.38849 0.00000 0.00000 -0.17846 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.15013
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35 13F-1 -0.03620 0.00000 0.00000 -0.15013 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 -0.12987 0.00000 0.00000
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39 13F-3 0.00000 -0.12987 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.61204
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42 14F-1 -0.85002 0.00000 0.00000 0.61204 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 1.04283 0.00000 0.00000
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46 14F-3 0.00000 1.04283 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 -0.02132
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53 6PY -0.25156 0.00000 0.00000 -0.02132 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 -0.16078
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56 7PY -0.50644 0.00000 0.00000 -0.16078 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 2.87097
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59 8PY 6.15319 0.00000 0.00000 2.87097 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.35410
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62 9PY 1.29708 0.00000 0.00000 0.35410 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.03224
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66 10D-1 0.04211 0.00000 0.00000 0.03224 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.22814
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71 11D-1 -0.58419 0.00000 0.00000 -0.22814 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 -1.92571
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76 12D-1 -2.18314 0.00000 0.00000 -1.92571 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00994
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81 13F-1 0.01303 0.00000 0.00000 0.00994 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 -0.00770 0.00000 0.00000
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85 13F-3 0.00000 -0.00770 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.42495
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88 14F-1 0.24973 0.00000 0.00000 0.42495 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.05232 0.00000 0.00000
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92 14F-3 0.00000 0.05232 0.00000 0.00000 0.00000
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41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.11943 1.20493 1.20493 1.23393 1.33860
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|
1 1 C 1S -0.04147 0.00000 0.00000 -0.05166 -0.03398
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|
2 2S 0.84919 0.00000 0.00000 0.23109 0.48062
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3 3S 0.45586 0.00000 0.00000 0.16692 0.02056
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4 4S -3.64635 0.00000 0.00000 -11.83119 9.63555
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5 5S 0.44824 0.00000 0.00000 -3.58826 2.33895
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.12811 0.00000 0.00000 0.07051 0.28950
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ -1.12076 0.00000 0.00000 -1.13922 1.33180
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ -4.50628 0.00000 0.00000 -8.07603 4.91982
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ -0.17700 0.00000 0.00000 -0.87341 0.03748
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18 10D 0 -0.09673 0.00000 0.00000 -0.03906 -0.02933
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 -0.00825 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 -0.00825 0.00000 0.00000
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23 11D 0 -1.10630 0.00000 0.00000 -1.29377 1.48161
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.51195 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.51195 0.00000 0.00000
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28 12D 0 -1.50554 0.00000 0.00000 -2.44752 0.55677
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.62250 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.62250 0.00000 0.00000
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33 13F 0 -0.18884 0.00000 0.00000 0.02353 0.11810
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 -0.10869 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 -0.10869 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.19844 0.00000 0.00000 -1.43557 -0.20089
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 1.52138 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 1.52138 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.07771 0.00000 0.00000 0.11210 0.00637
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48 2S -0.12191 0.00000 0.00000 -0.19440 0.23908
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49 3S -0.06578 0.00000 0.00000 -0.01426 0.06015
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50 4S 7.43897 0.00000 0.00000 13.51068 -9.55357
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51 5S -1.90889 0.00000 0.00000 4.93717 -4.06831
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ -0.00346 0.00000 0.00000 0.15368 0.14186
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ -1.38719 0.00000 0.00000 -0.56786 1.00723
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 1.17033 0.00000 0.00000 -2.91822 3.16951
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PZ 1.21096 0.00000 0.00000 -0.11356 1.06495
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64 10D 0 0.05448 0.00000 0.00000 -0.00370 0.00100
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.03487 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.03487 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 -0.02973 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 -0.02973 0.00000 0.00000
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74 12D 0 -1.99027 0.00000 0.00000 -0.04836 -0.60012
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 -1.24768 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 -1.24768 0.00000 0.00000
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79 13F 0 -0.05418 0.00000 0.00000 0.00169 -0.00696
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 -0.03478 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 -0.03478 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.05692 0.00000 0.00000 -0.10030 -0.06567
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.33155 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.33155 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
|
|
V V V V V
|
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Eigenvalues -- 1.43100 1.43100 1.64035 1.64035 1.66580
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 -0.11945 0.00000 0.00000 0.00000
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7 6PY -0.11945 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 -0.95127 0.00000 0.00000 0.00000
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10 7PY -0.95127 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 -3.49451 0.00000 0.00000 0.00000
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13 8PY -3.49451 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 -0.28709 0.00000 0.00000 0.00000
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16 9PY -0.28709 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 -0.01744 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 -1.86173 0.00000 0.00000 0.00000
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25 11D-1 -1.86173 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.17577
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 -1.20688 0.00000 0.00000 0.00000
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30 12D-1 -1.20688 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.34830
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.02918 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -1.44746 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 -0.57397 0.00000
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47 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.07441 0.00000 0.00000 0.00000
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53 6PY 0.07441 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.98526 0.00000 0.00000 0.00000
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56 7PY 0.98526 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 3.62324 0.00000 0.00000 0.00000
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59 8PY 3.62324 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.93999 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.06391 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00193
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 -0.27583 0.00000 0.00000 0.00000
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71 11D-1 -0.27583 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.97434
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76 12D-1 -1.57753 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 -0.04152 0.00000 0.00000 0.00000
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81 13F-1 -0.04152 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.07926
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 -0.11864 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 -0.11864 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.57292 0.00000 0.00000 0.00000
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88 14F-1 0.57292 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.79625
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 1.18084 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 1.18084 0.00000
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51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.66580 1.86588 1.86588 1.86648 2.09615
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04687 0.00000
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2 2S 0.00000 0.00000 0.00000 0.27913 0.00000
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3 3S 0.00000 0.00000 0.00000 0.67813 0.00000
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4 4S 0.00000 0.00000 0.00000 -4.72232 0.00000
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5 5S 0.00000 0.00000 0.00000 -1.42363 0.00000
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6 6PX 0.00000 0.34737 0.00000 0.00000 -0.52338
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7 6PY 0.00000 0.00000 0.34737 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 -0.24880 0.00000
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9 7PX 0.00000 -0.65074 0.00000 0.00000 -2.17341
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10 7PY 0.00000 0.00000 -0.65074 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 -1.27060 0.00000
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12 8PX 0.00000 0.58657 0.00000 0.00000 -2.70641
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13 8PY 0.00000 0.00000 0.58657 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 -3.92995 0.00000
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15 9PX 0.00000 -0.29999 0.00000 0.00000 0.09409
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16 9PY 0.00000 0.00000 -0.29999 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 -0.41475 0.00000
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18 10D 0 0.00000 0.00000 0.00000 -0.00854 0.00000
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19 10D+1 0.00000 -0.04827 0.00000 0.00000 0.08479
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20 10D-1 0.00000 0.00000 -0.04827 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 -0.00614 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 -0.89041 0.00000
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24 11D+1 0.00000 1.13502 0.00000 0.00000 -2.01109
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25 11D-1 0.00000 0.00000 1.13502 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.17577 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 -0.77292 0.00000
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29 12D+1 0.00000 0.25018 0.00000 0.00000 -0.50668
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30 12D-1 0.00000 0.00000 0.25018 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.34830 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 -0.12589 0.00000
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34 13F+1 0.00000 0.00211 0.00000 0.00000 -0.23935
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35 13F-1 0.00000 0.00000 0.00211 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.06988 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.25869 0.00000
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41 14F+1 0.00000 0.99550 0.00000 0.00000 -0.07943
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42 14F-1 0.00000 0.00000 0.99550 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 -0.09180 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 0.00000 0.00000 0.00878 0.00000
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48 2S 0.00000 0.00000 0.00000 0.28152 0.00000
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49 3S 0.00000 0.00000 0.00000 0.06967 0.00000
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50 4S 0.00000 0.00000 0.00000 5.85759 0.00000
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51 5S 0.00000 0.00000 0.00000 1.56155 0.00000
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52 6PX 0.00000 -0.13566 0.00000 0.00000 0.03388
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53 6PY 0.00000 0.00000 -0.13566 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 -0.14440 0.00000
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55 7PX 0.00000 -0.71604 0.00000 0.00000 0.36049
|
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56 7PY 0.00000 0.00000 -0.71604 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 -0.94015 0.00000
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58 8PX 0.00000 -0.64470 0.00000 0.00000 3.69044
|
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59 8PY 0.00000 0.00000 -0.64470 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 -0.55300 0.00000
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61 9PX 0.00000 0.36209 0.00000 0.00000 0.28450
|
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62 9PY 0.00000 0.00000 0.36209 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.38146 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.02798 0.00000
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65 10D+1 0.00000 -0.01474 0.00000 0.00000 0.02100
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66 10D-1 0.00000 0.00000 -0.01474 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 -0.00193 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.68712 0.00000
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70 11D+1 0.00000 1.00320 0.00000 0.00000 -1.86228
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71 11D-1 0.00000 0.00000 1.00320 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.97434 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 -1.49048 0.00000
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75 12D+1 0.00000 -0.89206 0.00000 0.00000 -1.53750
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76 12D-1 0.00000 0.00000 -0.89206 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 -0.81833 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 -0.13333 0.00000
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|
80 13F+1 0.00000 -0.08713 0.00000 0.00000 -0.02864
|
|
81 13F-1 0.00000 0.00000 -0.08713 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 -0.07926 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 1.39881 0.00000
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87 14F+1 0.00000 1.02895 0.00000 0.00000 1.63374
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88 14F-1 0.00000 0.00000 1.02895 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.79625 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.09615 2.10260 2.10260 2.21246 2.49661
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.02692 -0.07711
|
|
2 2S 0.00000 0.00000 0.00000 0.72040 2.13278
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|
3 3S 0.00000 0.00000 0.00000 0.39865 1.78414
|
|
4 4S 0.00000 0.00000 0.00000 5.84473 14.10664
|
|
5 5S 0.00000 0.00000 0.00000 1.42017 4.19390
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
7 6PY -0.52338 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 -0.65017 -0.31686
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|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 7PY -2.17341 0.00000 0.00000 0.00000 0.00000
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|
11 7PZ 0.00000 0.00000 0.00000 1.61975 3.75969
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 8PY -2.70641 0.00000 0.00000 0.00000 0.00000
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|
14 8PZ 0.00000 0.00000 0.00000 0.75367 5.74414
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 9PY 0.09409 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.26063 0.83568
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18 10D 0 0.00000 0.00000 0.00000 0.26365 -0.03618
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.08479 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 -0.02711 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 -0.02711 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 -1.01104 1.55411
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
25 11D-1 -2.01109 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 1.69009 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 1.69009 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 -0.21351 0.92065
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 -0.50668 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.29606 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.29606 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.26376 -0.09218
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 -0.23935 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 -0.01124 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 -0.01124 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 -1.18824 0.55799
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -0.07943 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 1.35552 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 1.35552 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 0.00000 0.00000 -0.02940 0.00285
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|
48 2S 0.00000 0.00000 0.00000 1.50595 -0.14315
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49 3S 0.00000 0.00000 0.00000 0.83226 -0.00103
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|
50 4S 0.00000 0.00000 0.00000 -5.14200 -13.85931
|
|
51 5S 0.00000 0.00000 0.00000 -3.36984 -7.57560
|
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.03388 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 -0.21557 0.33109
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.36049 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.21908 0.98286
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 8PY 3.69044 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 3.92191 7.08349
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.28450 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.86191 1.24252
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64 10D 0 0.00000 0.00000 0.00000 -0.06053 0.03696
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.02100 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.01075 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.01075 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 -0.19760 -1.71617
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11D-1 -1.86228 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 -1.24472 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 -1.24472 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 -0.76038 -1.16600
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-1 -1.53750 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 -0.85474 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 -0.85474 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.15274 0.01235
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 -0.02864 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 -0.10278 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 -0.10278 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 -0.53924 0.82566
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 14F-1 1.63374 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 1.73861 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 1.73861 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.78061 2.78061 3.26325 3.35869 3.35869
|
|
1 1 C 1S 0.00000 0.00000 0.01140 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.71797 0.00000 0.00000
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|
3 3S 0.00000 0.00000 0.62881 0.00000 0.00000
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4 4S 0.00000 0.00000 -0.41640 0.00000 0.00000
|
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5 5S 0.00000 0.00000 -0.14719 0.00000 0.00000
|
|
6 6PX 0.00000 1.13372 0.00000 0.00000 0.00000
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7 6PY 1.13372 0.00000 0.00000 0.00000 0.00000
|
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8 6PZ 0.00000 0.00000 0.45430 0.00000 0.00000
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|
9 7PX 0.00000 -3.75533 0.00000 0.00000 0.00000
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10 7PY -3.75533 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 -0.23095 0.00000 0.00000
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|
12 8PX 0.00000 -3.85260 0.00000 0.00000 0.00000
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13 8PY -3.85260 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 -0.70936 0.00000 0.00000
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15 9PX 0.00000 -0.39328 0.00000 0.00000 0.00000
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16 9PY -0.39328 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 -0.23370 0.00000 0.00000
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18 10D 0 0.00000 0.00000 -0.60940 0.00000 0.00000
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19 10D+1 0.00000 0.03918 0.00000 0.00000 0.00000
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20 10D-1 0.03918 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 1.19902 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 1.19902
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23 11D 0 0.00000 0.00000 0.31858 0.00000 0.00000
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24 11D+1 0.00000 -2.66507 0.00000 0.00000 0.00000
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25 11D-1 -2.66507 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 -0.85039 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.85039
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28 12D 0 0.00000 0.00000 -0.53389 0.00000 0.00000
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29 12D+1 0.00000 -1.49973 0.00000 0.00000 0.00000
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30 12D-1 -1.49973 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.21701 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.21701
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33 13F 0 0.00000 0.00000 0.85336 0.00000 0.00000
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34 13F+1 0.00000 0.01625 0.00000 0.00000 0.00000
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35 13F-1 0.01625 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.07670 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.07670
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.38334 0.00000 0.00000
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41 14F+1 0.00000 -0.95529 0.00000 0.00000 0.00000
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42 14F-1 -0.95529 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 -0.13159 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.13159
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 0.00000 -0.04574 0.00000 0.00000
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48 2S 0.00000 0.00000 0.01028 0.00000 0.00000
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49 3S 0.00000 0.00000 -0.01314 0.00000 0.00000
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50 4S 0.00000 0.00000 0.56608 0.00000 0.00000
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51 5S 0.00000 0.00000 -0.06622 0.00000 0.00000
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52 6PX 0.00000 0.35530 0.00000 0.00000 0.00000
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53 6PY 0.35530 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 -0.17255 0.00000 0.00000
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55 7PX 0.00000 0.38222 0.00000 0.00000 0.00000
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56 7PY 0.38222 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.29331 0.00000 0.00000
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58 8PX 0.00000 5.76901 0.00000 0.00000 0.00000
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59 8PY 5.76901 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.63874 0.00000 0.00000
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61 9PX 0.00000 0.85350 0.00000 0.00000 0.00000
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62 9PY 0.85350 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.32921 0.00000 0.00000
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64 10D 0 0.00000 0.00000 -0.14977 0.00000 0.00000
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65 10D+1 0.00000 -0.00523 0.00000 0.00000 0.00000
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66 10D-1 -0.00523 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.03290 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.03290
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69 11D 0 0.00000 0.00000 -0.34070 0.00000 0.00000
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70 11D+1 0.00000 -1.74337 0.00000 0.00000 0.00000
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71 11D-1 -1.74337 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.02648 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.02648
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74 12D 0 0.00000 0.00000 -0.41069 0.00000 0.00000
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75 12D+1 0.00000 -2.19803 0.00000 0.00000 0.00000
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76 12D-1 -2.19803 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.11710 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.11710
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79 13F 0 0.00000 0.00000 -0.13970 0.00000 0.00000
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80 13F+1 0.00000 0.08283 0.00000 0.00000 0.00000
|
|
81 13F-1 0.08283 0.00000 0.00000 0.00000 0.00000
|
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82 13F+2 0.00000 0.00000 0.00000 -0.14104 0.00000
|
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83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.14104
|
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 14F 0 0.00000 0.00000 0.60188 0.00000 0.00000
|
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87 14F+1 0.00000 0.90976 0.00000 0.00000 0.00000
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88 14F-1 0.90976 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.02134 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.02134
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 3.41332 3.41332 3.41487 3.41487 3.54931
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 -0.19409 0.00000
|
|
7 6PY 0.00000 0.00000 -0.19409 0.00000 0.00000
|
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.57042 0.00000
|
|
10 7PY 0.00000 0.00000 0.57042 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.78312 0.00000
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13 8PY 0.00000 0.00000 0.78312 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 -0.14745 0.00000
|
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16 9PY 0.00000 0.00000 -0.14745 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 -0.89452 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.89452 0.00000 0.00000
|
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21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.14539
|
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.49654 0.00000
|
|
25 11D-1 0.00000 0.00000 1.49654 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.49651
|
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 -0.04670 0.00000
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30 12D-1 0.00000 0.00000 -0.04670 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.17393
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.90496 0.00000
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35 13F-1 0.00000 0.00000 0.90496 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 1.23842
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 1.18862 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 1.18862 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.08013 0.00000
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42 14F-1 0.00000 0.00000 0.08013 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.36767
|
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.55574 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.55574 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 6PX 0.00000 0.00000 0.00000 0.03230 0.00000
|
|
53 6PY 0.00000 0.00000 0.03230 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 -0.75391 0.00000
|
|
56 7PY 0.00000 0.00000 -0.75391 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 -0.87693 0.00000
|
|
59 8PY 0.00000 0.00000 -0.87693 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.06483 0.00000
|
|
62 9PY 0.00000 0.00000 0.06483 0.00000 0.00000
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|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 10D+1 0.00000 0.00000 0.00000 0.00717 0.00000
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|
66 10D-1 0.00000 0.00000 0.00717 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.04228
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 11D+1 0.00000 0.00000 0.00000 0.45891 0.00000
|
|
71 11D-1 0.00000 0.00000 0.45891 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 -0.45308
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.30484 0.00000
|
|
76 12D-1 0.00000 0.00000 0.30484 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.16697
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 13F+1 0.00000 0.00000 0.00000 -0.30924 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.30924 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.12489
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.07764 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.07764 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.28867 0.00000
|
|
88 14F-1 0.00000 0.00000 0.28867 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.47754
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 -0.01362 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 -0.01362 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 3.54931 3.62399 3.64036 3.64036 3.67115
|
|
1 1 C 1S 0.00000 0.13612 0.00000 0.00000 -0.27920
|
|
2 2S 0.00000 0.43810 0.00000 0.00000 0.18556
|
|
3 3S 0.00000 0.47927 0.00000 0.00000 1.32108
|
|
4 4S 0.00000 -8.05922 0.00000 0.00000 -0.96213
|
|
5 5S 0.00000 -1.02810 0.00000 0.00000 -0.71875
|
|
6 6PX 0.00000 0.00000 0.00000 0.07360 0.00000
|
|
7 6PY 0.00000 0.00000 0.07360 0.00000 0.00000
|
|
8 6PZ 0.00000 0.83822 0.00000 0.00000 0.42368
|
|
9 7PX 0.00000 0.00000 0.00000 0.20609 0.00000
|
|
10 7PY 0.00000 0.00000 0.20609 0.00000 0.00000
|
|
11 7PZ 0.00000 -3.91226 0.00000 0.00000 0.68437
|
|
12 8PX 0.00000 0.00000 0.00000 -0.34560 0.00000
|
|
13 8PY 0.00000 0.00000 -0.34560 0.00000 0.00000
|
|
14 8PZ 0.00000 -6.26181 0.00000 0.00000 -0.67838
|
|
15 9PX 0.00000 0.00000 0.00000 -0.07013 0.00000
|
|
16 9PY 0.00000 0.00000 -0.07013 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.31920 0.00000 0.00000 0.05491
|
|
18 10D 0 0.00000 0.06782 0.00000 0.00000 1.03725
|
|
19 10D+1 0.00000 0.00000 0.00000 0.55361 0.00000
|
|
20 10D-1 0.00000 0.00000 0.55361 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.14539 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -3.08554 0.00000 0.00000 -0.44277
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.57729 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.57729 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.49651 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -1.69933 0.00000 0.00000 0.07877
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.12918 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.12918 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.17393 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.43966 0.00000 0.00000 0.49324
|
|
34 13F+1 0.00000 0.00000 0.00000 0.72406 0.00000
|
|
35 13F-1 0.00000 0.00000 0.72406 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 1.23842 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.77445 0.00000 0.00000 -0.22266
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.77055 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.77055 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.36767 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.00000 -0.07921 0.00000 0.00000 0.02821
|
|
48 2S 0.00000 1.79304 0.00000 0.00000 -0.43138
|
|
49 3S 0.00000 1.38090 0.00000 0.00000 -0.08451
|
|
50 4S 0.00000 9.89555 0.00000 0.00000 0.18150
|
|
51 5S 0.00000 0.73795 0.00000 0.00000 1.12586
|
|
52 6PX 0.00000 0.00000 0.00000 -0.94825 0.00000
|
|
53 6PY 0.00000 0.00000 -0.94825 0.00000 0.00000
|
|
54 6PZ 0.00000 0.73051 0.00000 0.00000 -0.14182
|
|
55 7PX 0.00000 0.00000 0.00000 1.22582 0.00000
|
|
56 7PY 0.00000 0.00000 1.22582 0.00000 0.00000
|
|
57 7PZ 0.00000 -3.38321 0.00000 0.00000 1.35679
|
|
58 8PX 0.00000 0.00000 0.00000 -0.10327 0.00000
|
|
59 8PY 0.00000 0.00000 -0.10327 0.00000 0.00000
|
|
60 8PZ 0.00000 0.64025 0.00000 0.00000 -0.35321
|
|
61 9PX 0.00000 0.00000 0.00000 0.19248 0.00000
|
|
62 9PY 0.00000 0.00000 0.19248 0.00000 0.00000
|
|
63 9PZ 0.00000 0.45865 0.00000 0.00000 -0.36616
|
|
64 10D 0 0.00000 0.04145 0.00000 0.00000 0.24919
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.20384 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.20384 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.04228 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.07115 0.00000 0.00000 -1.12009
|
|
70 11D+1 0.00000 0.00000 0.00000 0.35273 0.00000
|
|
71 11D-1 0.00000 0.00000 0.35273 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 -0.45308 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -1.47848 0.00000 0.00000 0.33299
|
|
75 12D+1 0.00000 0.00000 0.00000 0.01436 0.00000
|
|
76 12D-1 0.00000 0.00000 0.01436 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.16697 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.14618 0.00000 0.00000 -0.09233
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.05102 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.05102 0.00000 0.00000
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|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 -0.12489 0.00000 0.00000 0.00000 0.00000
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|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.64983 0.00000 0.00000 0.35511
|
|
87 14F+1 0.00000 0.00000 0.00000 -0.31588 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.31588 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.47754 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 4.43827 4.43827 4.55780 4.94990 4.94990
|
|
1 1 C 1S 0.00000 0.00000 -0.11832 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.06979 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.76606 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.27633 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.37412 0.00000 0.00000
|
|
6 6PX -0.53518 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.53518 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.31974 0.00000 0.00000
|
|
9 7PX 3.51246 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 3.51246 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.72682 0.00000 0.00000
|
|
12 8PX 1.90535 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 1.90535 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.37895 0.00000 0.00000
|
|
15 9PX 0.03498 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.03498 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.06350 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.11536 0.00000 0.00000
|
|
19 10D+1 0.48942 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.48942 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.66022 0.00000 0.00000
|
|
24 11D+1 2.46649 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 2.46649 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.13380 0.00000 0.00000
|
|
29 12D+1 0.36659 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.36659 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.85587 0.00000 0.00000
|
|
34 13F+1 1.02746 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 1.02746 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.16192
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.16192 0.00000
|
|
40 14F 0 0.00000 0.00000 0.21596 0.00000 0.00000
|
|
41 14F+1 0.33983 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.33983 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.19715
|
|
46 14F-3 0.00000 0.00000 0.00000 0.19715 0.00000
|
|
47 2 N 1S 0.00000 0.00000 0.06944 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.91934 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.42654 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.59116 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.50310 0.00000 0.00000
|
|
52 6PX 0.78987 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.78987 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.84369 0.00000 0.00000
|
|
55 7PX -2.39372 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 -2.39372 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.34377 0.00000 0.00000
|
|
58 8PX -2.82797 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 -2.82797 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.30591 0.00000 0.00000
|
|
61 9PX -0.30126 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 -0.30126 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.00452 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.29136 0.00000 0.00000
|
|
65 10D+1 -0.05245 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 -0.05245 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.13794 0.00000 0.00000
|
|
70 11D+1 2.33992 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 2.33992 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.49600 0.00000 0.00000
|
|
75 12D+1 1.25984 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 1.25984 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.61586 0.00000 0.00000
|
|
80 13F+1 0.35023 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.35023 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 1.17975
|
|
85 13F-3 0.00000 0.00000 0.00000 1.17975 0.00000
|
|
86 14F 0 0.00000 0.00000 0.59786 0.00000 0.00000
|
|
87 14F+1 -1.31020 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 -1.31020 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 -0.58119
|
|
92 14F-3 0.00000 0.00000 0.00000 -0.58119 0.00000
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 5.16139 5.16139 5.34408 5.34408 5.53118
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.16473
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -2.06909
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.63921
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.01776
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.22245
|
|
21 10D+2 0.09443 0.00000 0.00000 0.24012 0.00000
|
|
22 10D-2 0.00000 0.09443 0.24012 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -1.74887
|
|
26 11D+2 0.07281 0.00000 0.00000 -0.63741 0.00000
|
|
27 11D-2 0.00000 0.07281 -0.63741 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.55674
|
|
31 12D+2 -0.17009 0.00000 0.00000 -0.16044 0.00000
|
|
32 12D-2 0.00000 -0.17009 -0.16044 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.05717
|
|
36 13F+2 0.24185 0.00000 0.00000 0.41386 0.00000
|
|
37 13F-2 0.00000 0.24185 0.41386 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.62794
|
|
43 14F+2 -0.00152 0.00000 0.00000 -0.62846 0.00000
|
|
44 14F-2 0.00000 -0.00152 -0.62846 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 -0.39235
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 1.24630
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 2.54029
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.13086
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 1.23428
|
|
67 10D+2 1.02378 0.00000 0.00000 -0.70595 0.00000
|
|
68 10D-2 0.00000 1.02378 -0.70595 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -2.20260
|
|
72 11D+2 -0.84169 0.00000 0.00000 0.65112 0.00000
|
|
73 11D-2 0.00000 -0.84169 0.65112 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -0.54683
|
|
77 12D+2 0.38344 0.00000 0.00000 0.33533 0.00000
|
|
78 12D-2 0.00000 0.38344 0.33533 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.41640
|
|
82 13F+2 0.67588 0.00000 0.00000 1.05698 0.00000
|
|
83 13F-2 0.00000 0.67588 1.05698 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.49744
|
|
89 14F+2 -0.20648 0.00000 0.00000 -0.82707 0.00000
|
|
90 14F-2 0.00000 -0.20648 -0.82707 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 5.53118 5.95774 5.97886 5.97886 6.08955
|
|
1 1 C 1S 0.00000 0.09934 0.00000 0.00000 0.13826
|
|
2 2S 0.00000 0.06197 0.00000 0.00000 -0.88551
|
|
3 3S 0.00000 0.27572 0.00000 0.00000 -1.60305
|
|
4 4S 0.00000 -0.63581 0.00000 0.00000 -2.52172
|
|
5 5S 0.00000 0.31840 0.00000 0.00000 -0.71623
|
|
6 6PX 0.16473 0.00000 0.00000 0.02756 0.00000
|
|
7 6PY 0.00000 0.00000 0.02756 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.11743 0.00000 0.00000 -1.10515
|
|
9 7PX -2.06909 0.00000 0.00000 -1.44671 0.00000
|
|
10 7PY 0.00000 0.00000 -1.44671 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.84846 0.00000 0.00000 -0.27793
|
|
12 8PX -1.63921 0.00000 0.00000 -0.10750 0.00000
|
|
13 8PY 0.00000 0.00000 -0.10750 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.32851 0.00000 0.00000 -0.83957
|
|
15 9PX 0.01776 0.00000 0.00000 0.05948 0.00000
|
|
16 9PY 0.00000 0.00000 0.05948 0.00000 0.00000
|
|
17 9PZ 0.00000 0.09445 0.00000 0.00000 -0.23677
|
|
18 10D 0 0.00000 -0.86074 0.00000 0.00000 -0.39094
|
|
19 10D+1 -0.22245 0.00000 0.00000 -0.96651 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.96651 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.07692 0.00000 0.00000 0.74971
|
|
24 11D+1 -1.74887 0.00000 0.00000 -0.99332 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.99332 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.06189 0.00000 0.00000 -0.17258
|
|
29 12D+1 -0.55674 0.00000 0.00000 0.03068 0.00000
|
|
30 12D-1 0.00000 0.00000 0.03068 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.63450 0.00000 0.00000 0.39001
|
|
34 13F+1 -0.05717 0.00000 0.00000 -1.03643 0.00000
|
|
35 13F-1 0.00000 0.00000 -1.03643 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.39143 0.00000 0.00000 0.24522
|
|
41 14F+1 -0.62794 0.00000 0.00000 -0.08025 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.08025 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.00000 -0.27126 0.00000 0.00000 0.00851
|
|
48 2S 0.00000 -0.12068 0.00000 0.00000 -0.64100
|
|
49 3S 0.00000 0.79179 0.00000 0.00000 -0.73983
|
|
50 4S 0.00000 0.86205 0.00000 0.00000 3.72473
|
|
51 5S 0.00000 -0.50024 0.00000 0.00000 1.29946
|
|
52 6PX -0.39235 0.00000 0.00000 -0.40524 0.00000
|
|
53 6PY 0.00000 0.00000 -0.40524 0.00000 0.00000
|
|
54 6PZ 0.00000 -0.24564 0.00000 0.00000 0.75010
|
|
55 7PX 1.24630 0.00000 0.00000 1.61793 0.00000
|
|
56 7PY 0.00000 0.00000 1.61793 0.00000 0.00000
|
|
57 7PZ 0.00000 -0.79435 0.00000 0.00000 -1.28866
|
|
58 8PX 2.54029 0.00000 0.00000 0.45207 0.00000
|
|
59 8PY 0.00000 0.00000 0.45207 0.00000 0.00000
|
|
60 8PZ 0.00000 0.47140 0.00000 0.00000 -2.10829
|
|
61 9PX 0.13086 0.00000 0.00000 -0.11081 0.00000
|
|
62 9PY 0.00000 0.00000 -0.11081 0.00000 0.00000
|
|
63 9PZ 0.00000 0.03015 0.00000 0.00000 -0.07391
|
|
64 10D 0 0.00000 1.25351 0.00000 0.00000 -0.30098
|
|
65 10D+1 1.23428 0.00000 0.00000 -0.42593 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.42593 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 -0.68334 0.00000 0.00000 1.59151
|
|
70 11D+1 -2.20260 0.00000 0.00000 -1.26535 0.00000
|
|
71 11D-1 0.00000 0.00000 -1.26535 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.24274 0.00000 0.00000 0.14860
|
|
75 12D+1 -0.54683 0.00000 0.00000 -0.01081 0.00000
|
|
76 12D-1 0.00000 0.00000 -0.01081 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.55922 0.00000 0.00000 -1.17850
|
|
80 13F+1 0.41640 0.00000 0.00000 1.34233 0.00000
|
|
81 13F-1 0.00000 0.00000 1.34233 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.60462 0.00000 0.00000 0.05579
|
|
87 14F+1 0.49744 0.00000 0.00000 -0.10599 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.10599 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
V V
|
|
Eigenvalues -- 11.07245 15.58319
|
|
1 1 C 1S -1.89014 -1.29066
|
|
2 2S -9.57149 -6.86488
|
|
3 3S 0.37951 1.39529
|
|
4 4S -13.74366 -9.37473
|
|
5 5S -3.97850 -2.48775
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ -0.36744 0.18463
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ -4.13052 -7.98308
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ -2.96041 -5.38006
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ -0.36065 -0.46934
|
|
18 10D 0 -0.62942 -1.17388
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.67279 -4.09839
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.44446 -0.91326
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 -0.07747 -0.92060
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000
|
|
40 14F 0 0.87424 -0.93356
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000
|
|
47 2 N 1S -0.97131 1.88523
|
|
48 2S -4.02623 8.66423
|
|
49 3S 0.74037 -1.97987
|
|
50 4S 16.67955 10.13425
|
|
51 5S 8.32254 3.78983
|
|
52 6PX 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000
|
|
54 6PZ 0.37604 0.52631
|
|
55 7PX 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000
|
|
57 7PZ -1.76282 -6.19508
|
|
58 8PX 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000
|
|
60 8PZ -12.15603 -2.86092
|
|
61 9PX 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ -2.19913 -0.34937
|
|
64 10D 0 -0.30483 0.57392
|
|
65 10D+1 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000
|
|
69 11D 0 2.85923 1.85855
|
|
70 11D+1 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000
|
|
74 12D 0 3.36456 -0.29586
|
|
75 12D+1 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000
|
|
79 13F 0 -0.14880 -0.42678
|
|
80 13F+1 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000
|
|
86 14F 0 -1.11886 -0.02340
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.00128
|
|
2 2S -0.12087 0.29328
|
|
3 3S 0.01207 0.07198 0.01950
|
|
4 4S -0.05483 0.18132 0.04554 0.11805
|
|
5 5S -0.00070 0.00786 0.00195 0.00173 0.00241
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00797 -0.03916 -0.01060 -0.04576 0.01353
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.02552 -0.07455 -0.01931 -0.07268 0.01633
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.01579 -0.03033 -0.00751 -0.02569 0.00451
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00037 0.00142 0.00039 0.00096 0.00004
|
|
18 10D 0 -0.00357 0.00980 0.00239 0.00482 0.00101
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98786
|
|
2 2S -0.08198 0.18050
|
|
3 3S 0.02190 0.04348 0.01230
|
|
4 4S -0.02493 0.09463 0.02363 0.05141
|
|
5 5S -0.00387 0.01705 0.00427 0.00879 0.00166
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.02527 0.05722 0.01376 0.02832 0.00567
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.01973 0.05668 0.01386 0.02818 0.00564
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00128 0.01173 0.00313 0.00664 0.00108
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00054 0.00093 0.00027 0.00059 0.00008
|
|
18 10D 0 -0.00364 0.01002 0.00244 0.00499 0.00099
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00123 0.00191 0.00055 0.00091 0.00021
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00289 -0.00318 -0.00069 -0.00130 -0.00035
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00119 0.00414 0.00103 0.00213 0.00040
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00234 -0.00451 -0.00107 -0.00227 -0.00044
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.00948 -0.01820 -0.00368 -0.00643 -0.00335
|
|
48 2S -0.02136 0.03472 0.00746 -0.00151 0.00635
|
|
49 3S -0.00496 0.00742 0.00156 -0.00160 0.00150
|
|
50 4S 0.02057 -0.08529 -0.02180 -0.05918 -0.00592
|
|
51 5S 0.01201 -0.04339 -0.01080 -0.02319 -0.00409
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.04120 -0.10566 -0.02589 -0.05977 -0.00934
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.04922 -0.12372 -0.03028 -0.07036 -0.01088
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.01049 -0.02562 -0.00639 -0.01843 -0.00164
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.00284 0.00832 0.00202 0.00376 0.00089
|
|
64 10D 0 -0.00334 0.00821 0.00199 0.00427 0.00078
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00283 0.00698 0.00169 0.00366 0.00066
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00402 -0.00813 -0.00193 -0.00369 -0.00086
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00038 -0.00192 -0.00048 -0.00096 -0.00019
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.00018 0.00044 0.00011 0.00019 0.00005
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.04727
|
|
7 6PY 0.00000 0.04727
|
|
8 6PZ 0.00000 0.00000 0.02012
|
|
9 7PX 0.06172 0.00000 0.00000 0.08058
|
|
10 7PY 0.00000 0.06172 0.00000 0.00000 0.08058
|
|
11 7PZ 0.00000 0.00000 0.01991 0.00000 0.00000
|
|
12 8PX 0.02651 0.00000 0.00000 0.03462 0.00000
|
|
13 8PY 0.00000 0.02651 0.00000 0.00000 0.03462
|
|
14 8PZ 0.00000 0.00000 0.00331 0.00000 0.00000
|
|
15 9PX -0.00039 0.00000 0.00000 -0.00051 0.00000
|
|
16 9PY 0.00000 -0.00039 0.00000 0.00000 -0.00051
|
|
17 9PZ 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00351 0.00000 0.00000
|
|
19 10D+1 0.00470 0.00000 0.00000 0.00614 0.00000
|
|
20 10D-1 0.00000 0.00470 0.00000 0.00000 0.00614
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
24 11D+1 0.00526 0.00000 0.00000 0.00686 0.00000
|
|
25 11D-1 0.00000 0.00526 0.00000 0.00000 0.00686
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
29 12D+1 -0.00155 0.00000 0.00000 -0.00203 0.00000
|
|
30 12D-1 0.00000 -0.00155 0.00000 0.00000 -0.00203
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
34 13F+1 0.00191 0.00000 0.00000 0.00249 0.00000
|
|
35 13F-1 0.00000 0.00191 0.00000 0.00000 0.00249
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00153 0.00000 0.00000
|
|
41 14F+1 -0.00019 0.00000 0.00000 -0.00025 0.00000
|
|
42 14F-1 0.00000 -0.00019 0.00000 0.00000 -0.00025
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.00000 0.00000 -0.01474 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.03410 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00854 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.01049 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.01341 0.00000 0.00000
|
|
52 6PX 0.05210 0.00000 0.00000 0.06802 0.00000
|
|
53 6PY 0.00000 0.05210 0.00000 0.00000 0.06802
|
|
54 6PZ 0.00000 0.00000 -0.02850 0.00000 0.00000
|
|
55 7PX 0.06881 0.00000 0.00000 0.08984 0.00000
|
|
56 7PY 0.00000 0.06881 0.00000 0.00000 0.08984
|
|
57 7PZ 0.00000 0.00000 -0.03292 0.00000 0.00000
|
|
58 8PX 0.04902 0.00000 0.00000 0.06400 0.00000
|
|
59 8PY 0.00000 0.04902 0.00000 0.00000 0.06400
|
|
60 8PZ 0.00000 0.00000 -0.00227 0.00000 0.00000
|
|
61 9PX 0.00494 0.00000 0.00000 0.00645 0.00000
|
|
62 9PY 0.00000 0.00494 0.00000 0.00000 0.00645
|
|
63 9PZ 0.00000 0.00000 0.00336 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00264 0.00000 0.00000
|
|
65 10D+1 -0.00372 0.00000 0.00000 -0.00485 0.00000
|
|
66 10D-1 0.00000 -0.00372 0.00000 0.00000 -0.00485
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00222 0.00000 0.00000
|
|
70 11D+1 -0.00762 0.00000 0.00000 -0.00995 0.00000
|
|
71 11D-1 0.00000 -0.00762 0.00000 0.00000 -0.00995
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.00325 0.00000 0.00000
|
|
75 12D+1 -0.00431 0.00000 0.00000 -0.00562 0.00000
|
|
76 12D-1 0.00000 -0.00431 0.00000 0.00000 -0.00562
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00068 0.00000 0.00000
|
|
80 13F+1 0.00154 0.00000 0.00000 0.00202 0.00000
|
|
81 13F-1 0.00000 0.00154 0.00000 0.00000 0.00202
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
87 14F+1 0.00069 0.00000 0.00000 0.00090 0.00000
|
|
88 14F-1 0.00000 0.00069 0.00000 0.00000 0.00090
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.01972
|
|
12 8PX 0.00000 0.01487
|
|
13 8PY 0.00000 0.00000 0.01487
|
|
14 8PZ 0.00333 0.00000 0.00000 0.00090
|
|
15 9PX 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
17 9PZ 0.00021 0.00000 0.00000 0.00009 0.00000
|
|
18 10D 0 0.00347 0.00000 0.00000 0.00059 0.00000
|
|
19 10D+1 0.00000 0.00264 0.00000 0.00000 -0.00004
|
|
20 10D-1 0.00000 0.00000 0.00264 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00076 0.00000 0.00000 0.00011 0.00000
|
|
24 11D+1 0.00000 0.00295 0.00000 0.00000 -0.00004
|
|
25 11D-1 0.00000 0.00000 0.00295 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00138 0.00000 0.00000 -0.00011 0.00000
|
|
29 12D+1 0.00000 -0.00087 0.00000 0.00000 0.00001
|
|
30 12D-1 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00137 0.00000 0.00000 0.00026 0.00000
|
|
34 13F+1 0.00000 0.00107 0.00000 0.00000 -0.00002
|
|
35 13F-1 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00151 0.00000 0.00000 -0.00027 0.00000
|
|
41 14F+1 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S -0.01476 0.00000 0.00000 -0.00186 0.00000
|
|
48 2S 0.03338 0.00000 0.00000 -0.00254 0.00000
|
|
49 3S 0.00834 0.00000 0.00000 -0.00092 0.00000
|
|
50 4S -0.01077 0.00000 0.00000 -0.00912 0.00000
|
|
51 5S -0.01334 0.00000 0.00000 -0.00295 0.00000
|
|
52 6PX 0.00000 0.02922 0.00000 0.00000 -0.00043
|
|
53 6PY 0.00000 0.00000 0.02922 0.00000 0.00000
|
|
54 6PZ -0.02835 0.00000 0.00000 -0.00794 0.00000
|
|
55 7PX 0.00000 0.03859 0.00000 0.00000 -0.00057
|
|
56 7PY 0.00000 0.00000 0.03859 0.00000 0.00000
|
|
57 7PZ -0.03275 0.00000 0.00000 -0.00940 0.00000
|
|
58 8PX 0.00000 0.02749 0.00000 0.00000 -0.00041
|
|
59 8PY 0.00000 0.00000 0.02749 0.00000 0.00000
|
|
60 8PZ -0.00235 0.00000 0.00000 -0.00288 0.00000
|
|
61 9PX 0.00000 0.00277 0.00000 0.00000 -0.00004
|
|
62 9PY 0.00000 0.00000 0.00277 0.00000 0.00000
|
|
63 9PZ 0.00333 0.00000 0.00000 0.00040 0.00000
|
|
64 10D 0 0.00262 0.00000 0.00000 0.00053 0.00000
|
|
65 10D+1 0.00000 -0.00208 0.00000 0.00000 0.00003
|
|
66 10D-1 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00220 0.00000 0.00000 0.00045 0.00000
|
|
70 11D+1 0.00000 -0.00427 0.00000 0.00000 0.00006
|
|
71 11D-1 0.00000 0.00000 -0.00427 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00320 0.00000 0.00000 -0.00039 0.00000
|
|
75 12D+1 0.00000 -0.00241 0.00000 0.00000 0.00004
|
|
76 12D-1 0.00000 0.00000 -0.00241 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00068 0.00000 0.00000 -0.00011 0.00000
|
|
80 13F+1 0.00000 0.00087 0.00000 0.00000 -0.00001
|
|
81 13F-1 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00019 0.00000 0.00000 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00039 0.00000 0.00000 -0.00001
|
|
88 14F-1 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00001
|
|
18 10D 0 0.00000 0.00004 0.00061
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00047
|
|
20 10D-1 -0.00004 0.00000 0.00000 0.00000 0.00047
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00052 0.00000
|
|
25 11D-1 -0.00004 0.00000 0.00000 0.00000 0.00052
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
30 12D-1 0.00001 0.00000 0.00000 0.00000 -0.00015
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
81 13F-1 -0.00014 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00005
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00000
|
|
87 14F+1 0.00000 0.00001
|
|
88 14F-1 0.00000 0.00000 0.00001
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.98914
|
|
2 2S -0.02096 0.47378
|
|
3 3S 0.01756 0.08833 0.03180
|
|
4 4S -0.01176 0.23038 0.03706 0.16946
|
|
5 5S -0.00031 0.01251 0.00169 0.00856 0.00407
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.00000 -0.00142 -0.00005 -0.00048 -0.00031
|
|
48 2S -0.00156 0.02008 0.00224 -0.00647 0.00467
|
|
49 3S -0.00004 0.00210 0.00015 -0.00160 0.00058
|
|
50 4S 0.00260 -0.07529 -0.01147 -0.06730 -0.00832
|
|
51 5S 0.00094 -0.02789 -0.00377 -0.01936 -0.00898
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00032 0.02330 0.00345 0.00591 0.00039
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00817 0.08434 0.01733 0.02607 0.00194
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00244 0.02545 0.00475 0.01521 0.00095
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00021 -0.00412 -0.00057 -0.00164 -0.00092
|
|
64 10D 0 -0.00009 0.00124 0.00039 0.00012 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00096 0.00398 0.00135 0.00064 0.00002
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00078 -0.00447 -0.00092 -0.00073 -0.00012
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00003 0.00015 0.00013 0.00001 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00008 -0.00018 -0.00009 -0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.09454
|
|
7 6PY 0.00000 0.09454
|
|
8 6PZ 0.00000 0.00000 0.12261
|
|
9 7PX 0.07549 0.00000 0.00000 0.16117
|
|
10 7PY 0.00000 0.07549 0.00000 0.00000 0.16117
|
|
11 7PZ 0.00000 0.00000 0.09293 0.00000 0.00000
|
|
12 8PX 0.01177 0.00000 0.00000 0.04669 0.00000
|
|
13 8PY 0.00000 0.01177 0.00000 0.00000 0.04669
|
|
14 8PZ 0.00000 0.00000 0.00945 0.00000 0.00000
|
|
15 9PX -0.00004 0.00000 0.00000 -0.00024 0.00000
|
|
16 9PY 0.00000 -0.00004 0.00000 0.00000 -0.00024
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.01640 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00211 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.00605 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.00196 0.00000 0.00000
|
|
52 6PX 0.00217 0.00000 0.00000 0.01328 0.00000
|
|
53 6PY 0.00000 0.00217 0.00000 0.00000 0.01328
|
|
54 6PZ 0.00000 0.00000 0.01230 0.00000 0.00000
|
|
55 7PX 0.01573 0.00000 0.00000 0.05694 0.00000
|
|
56 7PY 0.00000 0.01573 0.00000 0.00000 0.05694
|
|
57 7PZ 0.00000 0.00000 0.03478 0.00000 0.00000
|
|
58 8PX 0.01475 0.00000 0.00000 0.05902 0.00000
|
|
59 8PY 0.00000 0.01475 0.00000 0.00000 0.05902
|
|
60 8PZ 0.00000 0.00000 0.00102 0.00000 0.00000
|
|
61 9PX 0.00064 0.00000 0.00000 0.00335 0.00000
|
|
62 9PY 0.00000 0.00064 0.00000 0.00000 0.00335
|
|
63 9PZ 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00155 0.00000 0.00000
|
|
65 10D+1 0.00049 0.00000 0.00000 0.00123 0.00000
|
|
66 10D-1 0.00000 0.00049 0.00000 0.00000 0.00123
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00139 0.00000 0.00000
|
|
70 11D+1 0.00437 0.00000 0.00000 0.00955 0.00000
|
|
71 11D-1 0.00000 0.00437 0.00000 0.00000 0.00955
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
75 12D+1 0.00190 0.00000 0.00000 0.00629 0.00000
|
|
76 12D-1 0.00000 0.00190 0.00000 0.00000 0.00629
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
80 13F+1 0.00063 0.00000 0.00000 0.00066 0.00000
|
|
81 13F-1 0.00000 0.00063 0.00000 0.00000 0.00066
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
87 14F+1 0.00056 0.00000 0.00000 0.00086 0.00000
|
|
88 14F-1 0.00000 0.00056 0.00000 0.00000 0.00086
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.19213
|
|
12 8PX 0.00000 0.02974
|
|
13 8PY 0.00000 0.00000 0.02974
|
|
14 8PZ 0.03749 0.00000 0.00000 0.01748
|
|
15 9PX 0.00000 -0.00028 0.00000 0.00000 0.00001
|
|
16 9PY 0.00000 0.00000 -0.00028 0.00000 0.00000
|
|
17 9PZ -0.00004 0.00000 0.00000 -0.00001 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S -0.00412 0.00000 0.00000 -0.00059 0.00000
|
|
48 2S 0.04472 0.00000 0.00000 0.00027 0.00000
|
|
49 3S 0.00833 0.00000 0.00000 -0.00008 0.00000
|
|
50 4S -0.02199 0.00000 0.00000 -0.01733 0.00000
|
|
51 5S -0.00882 0.00000 0.00000 -0.00577 0.00000
|
|
52 6PX 0.00000 0.00499 0.00000 0.00000 -0.00003
|
|
53 6PY 0.00000 0.00000 0.00499 0.00000 0.00000
|
|
54 6PZ 0.02248 0.00000 0.00000 0.00030 0.00000
|
|
55 7PX 0.00000 0.02445 0.00000 0.00000 -0.00015
|
|
56 7PY 0.00000 0.00000 0.02445 0.00000 0.00000
|
|
57 7PZ 0.04800 0.00000 0.00000 -0.00036 0.00000
|
|
58 8PX 0.00000 0.03736 0.00000 0.00000 -0.00035
|
|
59 8PY 0.00000 0.00000 0.03736 0.00000 0.00000
|
|
60 8PZ 0.00132 0.00000 0.00000 -0.00206 0.00000
|
|
61 9PX 0.00000 0.00365 0.00000 0.00000 -0.00007
|
|
62 9PY 0.00000 0.00000 0.00365 0.00000 0.00000
|
|
63 9PZ 0.00196 0.00000 0.00000 0.00124 0.00000
|
|
64 10D 0 0.00070 0.00000 0.00000 -0.00005 0.00000
|
|
65 10D+1 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00011 0.00000 0.00000 -0.00023 0.00000
|
|
70 11D+1 0.00000 0.00194 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00194 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00402 0.00000 0.00000 0.00125 0.00000
|
|
75 12D+1 0.00000 0.00262 0.00000 0.00000 -0.00001
|
|
76 12D-1 0.00000 0.00000 0.00262 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00004 0.00000 0.00000 -0.00001 0.00000
|
|
80 13F+1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00010 0.00000 0.00000 0.00000
|
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00078
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00006
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00010
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00000
|
|
87 14F+1 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00000 0.00002
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96466 0.98299 0.98167 0.00131
|
|
2 2S 0.83131 0.50831 0.32300 0.18531
|
|
3 3S 0.18936 0.11031 0.07905 0.03126
|
|
4 4S 0.38405 0.26637 0.11768 0.14869
|
|
5 5S 0.01643 0.00207 0.01436 -0.01229
|
|
6 6PX 0.22298 0.11149 0.11149 0.00000
|
|
7 6PY 0.22298 0.11149 0.11149 0.00000
|
|
8 6PZ 0.28812 0.23367 0.05446 0.17921
|
|
9 7PX 0.43427 0.21713 0.21713 0.00000
|
|
10 7PY 0.43427 0.21713 0.21713 0.00000
|
|
11 7PZ 0.41927 0.35220 0.06707 0.28512
|
|
12 8PX 0.16323 0.08162 0.08162 0.00000
|
|
13 8PY 0.16323 0.08162 0.08162 0.00000
|
|
14 8PZ 0.04100 0.04611 -0.00511 0.05121
|
|
15 9PX -0.00118 -0.00059 -0.00059 0.00000
|
|
16 9PY -0.00118 -0.00059 -0.00059 0.00000
|
|
17 9PZ -0.00205 -0.00111 -0.00094 -0.00018
|
|
18 10D 0 0.00874 0.00439 0.00435 0.00004
|
|
19 10D+1 0.00735 0.00368 0.00368 0.00000
|
|
20 10D-1 0.00735 0.00368 0.00368 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00314 0.00181 0.00133 0.00048
|
|
24 11D+1 0.01800 0.00900 0.00900 0.00000
|
|
25 11D-1 0.01800 0.00900 0.00900 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00336 -0.00084 -0.00252 0.00168
|
|
29 12D+1 -0.00393 -0.00197 -0.00197 0.00000
|
|
30 12D-1 -0.00393 -0.00197 -0.00197 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00201 0.00125 0.00077 0.00048
|
|
34 13F+1 0.00360 0.00180 0.00180 0.00000
|
|
35 13F-1 0.00360 0.00180 0.00180 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00138 0.00082 0.00055 0.00027
|
|
41 14F+1 -0.00052 -0.00026 -0.00026 0.00000
|
|
42 14F-1 -0.00052 -0.00026 -0.00026 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 2 N 1S 1.96434 0.98219 0.98215 0.00004
|
|
48 2S 1.00390 0.50260 0.50129 0.00131
|
|
49 3S 0.22790 0.11431 0.11359 0.00071
|
|
50 4S 0.52267 0.26769 0.25498 0.01271
|
|
51 5S -0.01208 0.00677 -0.01886 0.02563
|
|
52 6PX 0.25578 0.12789 0.12789 0.00000
|
|
53 6PY 0.25578 0.12789 0.12789 0.00000
|
|
54 6PZ 0.37329 0.20593 0.16736 0.03857
|
|
55 7PX 0.49941 0.24970 0.24970 0.00000
|
|
56 7PY 0.49941 0.24970 0.24970 0.00000
|
|
57 7PZ 0.61168 0.32649 0.28518 0.04131
|
|
58 8PX 0.34200 0.17100 0.17100 0.00000
|
|
59 8PY 0.34200 0.17100 0.17100 0.00000
|
|
60 8PZ 0.15321 0.07363 0.07957 -0.00594
|
|
61 9PX 0.01882 0.00941 0.00941 0.00000
|
|
62 9PY 0.01882 0.00941 0.00941 0.00000
|
|
63 9PZ -0.00378 0.00079 -0.00457 0.00536
|
|
64 10D 0 0.00522 0.00286 0.00236 0.00049
|
|
65 10D+1 0.00354 0.00177 0.00177 0.00000
|
|
66 10D-1 0.00354 0.00177 0.00177 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00676 0.00308 0.00368 -0.00060
|
|
70 11D+1 0.02092 0.01046 0.01046 0.00000
|
|
71 11D-1 0.02092 0.01046 0.01046 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00208 0.00488 -0.00281 0.00769
|
|
75 12D+1 0.01257 0.00629 0.00629 0.00000
|
|
76 12D-1 0.01257 0.00629 0.00629 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00087 0.00050 0.00037 0.00014
|
|
80 13F+1 0.00159 0.00080 0.00080 0.00000
|
|
81 13F-1 0.00159 0.00080 0.00080 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.00011 -0.00007 -0.00005 -0.00002
|
|
87 14F+1 0.00155 0.00078 0.00078 0.00000
|
|
88 14F-1 0.00155 0.00078 0.00078 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 5.119561 0.712142
|
|
2 N 0.712142 6.456156
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.834486 0.038102
|
|
2 N 0.038102 0.089310
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.168298 0.872588
|
|
2 N -0.168298 0.127412
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.168298 0.872588
|
|
2 N -0.168298 0.127412
|
|
Electronic spatial extent (au): <R**2>= 39.9718
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.3029 Tot= 2.3029
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.1913 YY= -11.1913 ZZ= -10.1580
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.3444 YY= -0.3444 ZZ= 0.6889
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0341 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1429 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1429 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -11.6876 YYYY= -11.6876 ZZZZ= -32.8138 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.8959 XXZZ= -7.1451 YYZZ= -7.1451
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.900501860234D+01 E-N=-2.539691619424D+02 KE= 9.196598329068D+01
|
|
Symmetry A1 KE= 8.647081805112D+01
|
|
Symmetry A2 KE=-2.639159536376D-52
|
|
Symmetry B1 KE= 2.747582619781D+00
|
|
Symmetry B2 KE= 2.747582619781D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.632386 22.130221
|
|
2 O -11.369868 16.026731
|
|
3 O -1.269244 2.237331
|
|
4 O -0.729929 2.055212
|
|
5 O -0.589668 1.373791
|
|
6 O -0.523905 1.373791
|
|
7 O -0.523905 1.571828
|
|
8 V 0.067372 0.151631
|
|
9 V 0.073034 0.103403
|
|
10 V 0.073568 0.192489
|
|
11 V 0.073568 0.192489
|
|
12 V 0.132317 0.537366
|
|
13 V 0.132317 0.537366
|
|
14 V 0.155721 0.192452
|
|
15 V 0.185622 0.826282
|
|
16 V 0.185622 0.826282
|
|
17 V 0.254851 0.440332
|
|
18 V 0.291968 0.336051
|
|
19 V 0.291968 0.336051
|
|
20 V 0.354541 0.501798
|
|
21 V 0.398535 0.684695
|
|
22 V 0.398535 0.684695
|
|
23 V 0.467928 0.837755
|
|
24 V 0.470465 0.837755
|
|
25 V 0.470465 0.859200
|
|
26 V 0.537547 0.775073
|
|
27 V 0.556138 0.590858
|
|
28 V 0.556138 0.590858
|
|
29 V 0.660151 1.122065
|
|
30 V 0.660151 1.122065
|
|
31 V 0.700843 1.426872
|
|
32 V 0.931382 2.079161
|
|
33 V 1.005320 1.301675
|
|
34 V 1.005320 1.301675
|
|
35 V 1.015899 1.697752
|
|
36 V 1.015899 1.697752
|
|
37 V 1.069890 1.153197
|
|
38 V 1.069890 1.153197
|
|
39 V 1.102713 1.362937
|
|
40 V 1.102713 1.362937
|
|
41 V 1.119433 1.816139
|
|
42 V 1.204928 1.348327
|
|
43 V 1.204928 1.348327
|
|
44 V 1.233934 2.014469
|
|
45 V 1.338603 2.430583
|
|
46 V 1.431002 1.858358
|
|
47 V 1.431002 1.858358
|
|
48 V 1.640354 1.708872
|
|
49 V 1.640354 1.708872
|
|
50 V 1.665805 1.908009
|
|
51 V 1.665805 1.908009
|
|
52 V 1.865884 2.448619
|
|
53 V 1.865884 2.448619
|
|
54 V 1.866481 2.417195
|
|
55 V 2.096152 3.092212
|
|
56 V 2.096152 3.092212
|
|
57 V 2.102602 2.327512
|
|
58 V 2.102602 2.327512
|
|
59 V 2.212463 4.276007
|
|
60 V 2.496606 4.529255
|
|
61 V 2.780615 5.041304
|
|
62 V 2.780615 5.041304
|
|
63 V 3.263248 4.508031
|
|
64 V 3.358686 4.545300
|
|
65 V 3.358686 4.545300
|
|
66 V 3.413320 3.947139
|
|
67 V 3.413320 3.947139
|
|
68 V 3.414874 4.378440
|
|
69 V 3.414874 4.378440
|
|
70 V 3.549314 4.141563
|
|
71 V 3.549314 4.141563
|
|
72 V 3.623992 6.962984
|
|
73 V 3.640360 6.328631
|
|
74 V 3.640360 6.328631
|
|
75 V 3.671148 5.964018
|
|
76 V 4.438268 6.308744
|
|
77 V 4.438268 6.308744
|
|
78 V 4.557802 6.913211
|
|
79 V 4.949905 5.663522
|
|
80 V 4.949905 5.663522
|
|
81 V 5.161388 6.606939
|
|
82 V 5.161388 6.606939
|
|
83 V 5.344081 6.464210
|
|
84 V 5.344081 6.464210
|
|
85 V 5.531176 7.363001
|
|
86 V 5.531176 7.363001
|
|
87 V 5.957737 8.953171
|
|
88 V 5.978861 7.283912
|
|
89 V 5.978861 7.283912
|
|
90 V 6.089550 9.021585
|
|
91 V 11.072445 27.893690
|
|
92 V 15.583191 37.567210
|
|
Total kinetic energy from orbitals= 9.353781125207D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.82990 932.96458 332.90495 311.20349
|
|
2 N(14) 0.03828 12.36924 4.41365 4.12593
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.455296 -0.455296 0.910592
|
|
2 Atom -0.201698 -0.201698 0.403396
|
|
--------------------------------------------------------
|
|
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 -0.4553 -61.096 -21.801 -20.380 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.4553 -61.096 -21.801 -20.380 0.0000 1.0000 0.0000
|
|
Bcc 0.9106 122.193 43.601 40.759 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.2017 -7.779 -2.776 -2.595 0.0000 1.0000 0.0000
|
|
2 N(14) Bbb -0.2017 -7.779 -2.776 -2.595 1.0000 0.0000 0.0000
|
|
Bcc 0.4034 15.558 5.552 5.190 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 00:02:41 2019, MaxMem= 13421772800 cpu: 8.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1N1(2)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\N,1,1.1694
|
|
5125\\Version=ES64L-G09RevD.01\State=2-SG\HF=-92.218885\MP2=-92.546619
|
|
9\MP3=-92.5401858\PUHF=-92.218885\PMP2-0=-92.5466199\MP4SDQ=-92.550683
|
|
6\CCSD=-92.5521976\CCSD(T)=-92.5725946\RMSD=2.549e-09\PG=C*V [C*(C1N1)
|
|
]\\@
|
|
|
|
|
|
THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS,
|
|
BUT NOT EXPERIMENTALLY PROVEN.
|
|
FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH
|
|
MONEY TO PAY FOR THE EXPERIMENTS.
|
|
|
|
-- THE WIZARD OF ID
|
|
Job cpu time: 0 days 2 hours 41 minutes 21.6 seconds.
|
|
File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 00:02:41 2019.
|