5586 lines
366 KiB
Plaintext
5586 lines
366 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NO.inp
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Output=NO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-131653.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131654.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 1.4
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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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N
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O 1 r
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Variables:
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r 1.15123
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 14 16
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AtmWgt= 14.0030740 15.9949146
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NucSpn= 2 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000
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NMagM= 0.4037610 0.0000000
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AtZNuc= 7.0000000 8.0000000
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Leave Link 101 at Fri Apr 5 08:38:01 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 7 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.151227
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---------------------------------------------------------------------
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Stoichiometry NO(2)
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Framework group C*V[C*(NO)]
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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 7 0 0.000000 0.000000 -0.613988
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2 8 0 0.000000 0.000000 0.537239
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829
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Leave Link 202 at Fri Apr 5 08:38:01 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 N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -1.160268957229
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0.5760000000D-01 0.1000000000D+01
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Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -1.160268957229
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -1.160268957229
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -1.160268957229
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -1.160268957229
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0.4910000000D-01 0.1000000000D+01
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Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -1.160268957229
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -1.160268957229
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.160268957229
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0.1510000000D+00 0.1000000000D+01
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Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -1.160268957229
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0.1093000000D+01 0.1000000000D+01
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Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -1.160268957229
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0.3640000000D+00 0.1000000000D+01
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Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 1.015235337575
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 1.015235337575
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.015235337575
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.015235337575
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.015235337575
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0.7376000000D-01 0.1000000000D+01
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Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 1.015235337575
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.015235337575
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.015235337575
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.015235337575
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0.5974000000D-01 0.1000000000D+01
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Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.015235337575
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.015235337575
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.015235337575
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.015235337575
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0.1428000000D+01 0.1000000000D+01
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Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.015235337575
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0.5000000000D+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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8 alpha electrons 7 beta electrons
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nuclear repulsion energy 25.7411581001 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 0.9
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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= 5.82D-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 Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 4.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 08:38:02 2019, MaxMem= 13421772800 cpu: 3.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.91D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -129.254734615566
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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) (PI)
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Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG)
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(SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG)
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(PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI)
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(PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
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(SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
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(PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI)
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(SG) (PI) (PI) (SG) (SG) (SG)
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Leave Link 401 at Fri Apr 5 08:38:02 2019, MaxMem= 13421772800 cpu: 4.7
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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= -129.255698852059
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DIIS: error= 3.91D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -129.255698852059 IErMin= 1 ErrMin= 3.91D-02
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ErrMax= 3.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.67D-01
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IDIUse=3 WtCom= 6.09D-01 WtEn= 3.91D-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= 0.179 Goal= None Shift= 0.000
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GapD= 0.179 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=2.27D-03 MaxDP=6.04D-02 OVMax= 7.91D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -129.271203604816 Delta-E= -0.015504752757 Rises=F Damp=T
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DIIS: error= 2.16D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -129.271203604816 IErMin= 2 ErrMin= 2.16D-02
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ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 1.67D-01
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IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01
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Coeff-Com: -0.100D+01 0.200D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.786D+00 0.179D+01
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Gap= 0.150 Goal= None Shift= 0.000
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|
RMSDP=2.24D-03 MaxDP=8.22D-02 DE=-1.55D-02 OVMax= 1.31D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -129.283144206474 Delta-E= -0.011940601658 Rises=F Damp=F
|
|
DIIS: error= 1.52D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -129.283144206474 IErMin= 3 ErrMin= 1.52D-02
|
|
ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 4.54D-02
|
|
IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01
|
|
Coeff-Com: -0.586D+00 0.110D+01 0.487D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.497D+00 0.932D+00 0.565D+00
|
|
Gap= 0.155 Goal= None Shift= 0.000
|
|
RMSDP=1.75D-03 MaxDP=7.15D-02 DE=-1.19D-02 OVMax= 9.42D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -129.289954950471 Delta-E= -0.006810743997 Rises=F Damp=F
|
|
DIIS: error= 1.80D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -129.289954950471 IErMin= 4 ErrMin= 1.80D-03
|
|
ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 6.07D-03
|
|
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02
|
|
Coeff-Com: -0.181D+00 0.336D+00 0.148D+00 0.696D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.178D+00 0.330D+00 0.146D+00 0.702D+00
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=3.07D-04 MaxDP=1.07D-02 DE=-6.81D-03 OVMax= 1.40D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -129.290255825350 Delta-E= -0.000300874880 Rises=F Damp=F
|
|
DIIS: error= 2.12D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -129.290255825350 IErMin= 4 ErrMin= 1.80D-03
|
|
ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.26D-04
|
|
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02
|
|
Coeff-Com: -0.882D-01 0.164D+00-0.211D-01 0.222D+00 0.723D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.863D-01 0.161D+00-0.207D-01 0.217D+00 0.729D+00
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=1.16D-04 MaxDP=4.75D-03 DE=-3.01D-04 OVMax= 4.82D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -129.290372422370 Delta-E= -0.000116597020 Rises=F Damp=F
|
|
DIIS: error= 1.45D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -129.290372422370 IErMin= 6 ErrMin= 1.45D-03
|
|
ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 1.26D-04
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02
|
|
Coeff-Com: 0.200D-01-0.349D-01-0.947D-01-0.424D-01-0.320D+00 0.147D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.197D-01-0.344D-01-0.933D-01-0.418D-01-0.315D+00 0.147D+01
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=2.07D-04 MaxDP=8.28D-03 DE=-1.17D-04 OVMax= 1.20D-02
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -129.290494023541 Delta-E= -0.000121601171 Rises=F Damp=F
|
|
DIIS: error= 6.31D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -129.290494023541 IErMin= 7 ErrMin= 6.31D-04
|
|
ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.61D-05
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03
|
|
Coeff-Com: 0.399D-02-0.706D-02 0.137D-02 0.141D+00-0.355D+00 0.125D+00
|
|
Coeff-Com: 0.109D+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: 0.396D-02-0.701D-02 0.137D-02 0.140D+00-0.353D+00 0.124D+00
|
|
Coeff: 0.109D+01
|
|
Gap= 0.157 Goal= None Shift= 0.000
|
|
RMSDP=5.30D-05 MaxDP=1.78D-03 DE=-1.22D-04 OVMax= 1.88D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -129.290521229240 Delta-E= -0.000027205699 Rises=F Damp=F
|
|
DIIS: error= 4.25D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -129.290521229240 IErMin= 8 ErrMin= 4.25D-04
|
|
ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 1.05D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03
|
|
Coeff-Com: -0.622D-02 0.117D-01-0.124D-01-0.328D-01 0.153D+00-0.103D+00
|
|
Coeff-Com: -0.119D+01 0.218D+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: -0.619D-02 0.117D-01-0.123D-01-0.326D-01 0.152D+00-0.102D+00
|
|
Coeff: -0.118D+01 0.217D+01
|
|
Gap= 0.157 Goal= None Shift= 0.000
|
|
RMSDP=4.08D-05 MaxDP=1.33D-03 DE=-2.72D-05 OVMax= 2.39D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -129.290538165303 Delta-E= -0.000016936063 Rises=F Damp=F
|
|
DIIS: error= 1.32D-04 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -129.290538165303 IErMin= 9 ErrMin= 1.32D-04
|
|
ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.16D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
|
|
Coeff-Com: -0.268D-03 0.509D-03 0.565D-02-0.149D-01-0.241D-02 0.121D-01
|
|
Coeff-Com: 0.424D+00-0.132D+01 0.189D+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 0.000D+00 0.100D+01
|
|
Coeff: -0.267D-03 0.508D-03 0.564D-02-0.149D-01-0.241D-02 0.121D-01
|
|
Coeff: 0.424D+00-0.132D+01 0.189D+01
|
|
Gap= 0.157 Goal= None Shift= 0.000
|
|
RMSDP=2.25D-05 MaxDP=7.38D-04 DE=-1.69D-05 OVMax= 1.44D-03
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -129.290540126714 Delta-E= -0.000001961410 Rises=F Damp=F
|
|
DIIS: error= 4.23D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -129.290540126714 IErMin=10 ErrMin= 4.23D-05
|
|
ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 1.85D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.332D-03 0.589D-03 0.831D-03 0.384D-02-0.238D-02-0.167D-02
|
|
Coeff-Com: -0.144D-01 0.311D+00-0.694D+00 0.140D+01
|
|
Coeff: -0.332D-03 0.589D-03 0.831D-03 0.384D-02-0.238D-02-0.167D-02
|
|
Coeff: -0.144D-01 0.311D+00-0.694D+00 0.140D+01
|
|
Gap= 0.157 Goal= None Shift= 0.000
|
|
RMSDP=4.39D-06 MaxDP=1.35D-04 DE=-1.96D-06 OVMax= 1.28D-04
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -129.290540218182 Delta-E= -0.000000091469 Rises=F Damp=F
|
|
DIIS: error= 4.30D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -129.290540218182 IErMin=11 ErrMin= 4.30D-06
|
|
ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 5.53D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.121D-04 0.597D-05 0.225D-03 0.256D-02-0.194D-02-0.650D-02
|
|
Coeff-Com: -0.150D-01 0.128D+00-0.254D+00 0.246D+00 0.901D+00
|
|
Coeff: -0.121D-04 0.597D-05 0.225D-03 0.256D-02-0.194D-02-0.650D-02
|
|
Coeff: -0.150D-01 0.128D+00-0.254D+00 0.246D+00 0.901D+00
|
|
Gap= 0.157 Goal= None Shift= 0.000
|
|
RMSDP=1.63D-06 MaxDP=5.84D-05 DE=-9.15D-08 OVMax= 5.10D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -129.290540220041 Delta-E= -0.000000001859 Rises=F Damp=F
|
|
DIIS: error= 2.62D-06 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -129.290540220041 IErMin=12 ErrMin= 2.62D-06
|
|
ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 8.24D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.694D-04-0.127D-03-0.938D-04 0.280D-03-0.103D-02 0.399D-03
|
|
Coeff-Com: 0.406D-02-0.181D-01 0.254D-01-0.710D-01 0.854D-01 0.975D+00
|
|
Coeff: 0.694D-04-0.127D-03-0.938D-04 0.280D-03-0.103D-02 0.399D-03
|
|
Coeff: 0.406D-02-0.181D-01 0.254D-01-0.710D-01 0.854D-01 0.975D+00
|
|
Gap= 0.157 Goal= None Shift= 0.000
|
|
RMSDP=3.53D-07 MaxDP=1.13D-05 DE=-1.86D-09 OVMax= 2.11D-05
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -129.290540220440 Delta-E= -0.000000000399 Rises=F Damp=F
|
|
DIIS: error= 7.71D-07 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -129.290540220440 IErMin=13 ErrMin= 7.71D-07
|
|
ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.33D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.110D-04 0.217D-04-0.309D-04-0.158D-03 0.282D-03 0.565D-03
|
|
Coeff-Com: -0.166D-02-0.543D-02 0.143D-01-0.974D-02-0.832D-01 0.371D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: -0.110D-04 0.217D-04-0.309D-04-0.158D-03 0.282D-03 0.565D-03
|
|
Coeff: -0.166D-02-0.543D-02 0.143D-01-0.974D-02-0.832D-01 0.371D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.157 Goal= None Shift= 0.000
|
|
RMSDP=1.20D-07 MaxDP=3.18D-06 DE=-3.99D-10 OVMax= 5.99D-06
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -129.290540220505 Delta-E= -0.000000000065 Rises=F Damp=F
|
|
DIIS: error= 5.30D-08 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -129.290540220505 IErMin=14 ErrMin= 5.30D-08
|
|
ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-14 BMatP= 1.99D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.128D-05 0.225D-05 0.416D-05 0.178D-04-0.252D-04-0.688D-04
|
|
Coeff-Com: 0.100D-03 0.116D-02-0.259D-02 0.363D-02 0.352D-02-0.219D-01
|
|
Coeff-Com: -0.778D-01 0.109D+01
|
|
Coeff: -0.128D-05 0.225D-05 0.416D-05 0.178D-04-0.252D-04-0.688D-04
|
|
Coeff: 0.100D-03 0.116D-02-0.259D-02 0.363D-02 0.352D-02-0.219D-01
|
|
Coeff: -0.778D-01 0.109D+01
|
|
Gap= 0.157 Goal= None Shift= 0.000
|
|
RMSDP=5.33D-09 MaxDP=1.78D-07 DE=-6.54D-11 OVMax= 3.48D-07
|
|
|
|
SCF Done: E(ROHF) = -129.290540221 A.U. after 14 cycles
|
|
NFock= 14 Conv=0.53D-08 -V/T= 2.0020
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.290378882961D+02 PE=-3.567266079452D+02 EE= 7.265702132855D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 08:38:03 2019, MaxMem= 13421772800 cpu: 24.2
|
|
(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= 4.91D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 1.86D-04
|
|
Largest core mixing into a valence orbital is 3.27D-05
|
|
Largest valence mixing into a core orbital is 2.10D-04
|
|
Largest core mixing into a valence orbital is 4.35D-05
|
|
Range of M.O.s used for correlation: 3 92
|
|
NBasis= 92 NAE= 8 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 90 NOA= 6 NOB= 5 NVA= 84 NVB= 85
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.16361953D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.16357726D+02
|
|
|
|
Singles contribution to E2= -0.4687895264D-02
|
|
Leave Link 801 at Fri Apr 5 08:38:03 2019, MaxMem= 13421772800 cpu: 8.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 6 LenV= 13421362541
|
|
LASXX= 527923 LTotXX= 527923 LenRXX= 527923
|
|
LTotAB= 552058 MaxLAS= 3296700 LenRXY= 3296700
|
|
NonZer= 3455460 LenScr= 5767168 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 9591791
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(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= 5 LenV= 13421362541
|
|
LASXX= 444816 LTotXX= 444816 LenRXX= 2747250
|
|
LTotAB= 404410 MaxLAS= 2747250 LenRXY= 404410
|
|
NonZer= 2879550 LenScr= 4718592 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 7870252
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1389665561D-01 E2= -0.5433029604D-01
|
|
alpha-beta T2 = 0.8323969336D-01 E2= -0.3046120780D+00
|
|
beta-beta T2 = 0.1757445761D-01 E2= -0.5396121767D-01
|
|
ANorm= 0.1056962877D+01
|
|
E2 = -0.4175914870D+00 EUMP2 = -0.12970813170746D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.12929054022D+03 E(PMP2)= -0.12970813171D+03
|
|
Leave Link 804 at Fri Apr 5 08:38:06 2019, MaxMem= 13421772800 cpu: 66.3
|
|
(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= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
MP4(R+Q)= -0.33400554D-03
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.5310196D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4081686412
|
|
E3= 0.98793654D-02 EROMP3= -0.12969825234D+03
|
|
E4(SDQ)= -0.11299582D-01 ROMP4(SDQ)= -0.12970955192D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.40794623 E(Corr)= -129.69848645
|
|
NORM(A)= 0.10535390D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 4.3319594D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4057160939
|
|
DE(Corr)= -0.39767584 E(CORR)= -129.68821606 Delta= 1.03D-02
|
|
NORM(A)= 0.10526350D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.2511171D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4110293163
|
|
DE(Corr)= -0.40189332 E(CORR)= -129.69243354 Delta=-4.22D-03
|
|
NORM(A)= 0.10553695D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.1575007D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4161751354
|
|
DE(Corr)= -0.40625260 E(CORR)= -129.69679282 Delta=-4.36D-03
|
|
NORM(A)= 0.10642162D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 5.9885060D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4159700542
|
|
DE(Corr)= -0.41782831 E(CORR)= -129.70836853 Delta=-1.16D-02
|
|
NORM(A)= 0.10634536D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.2316101D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4157667818
|
|
DE(Corr)= -0.41609183 E(CORR)= -129.70663205 Delta= 1.74D-03
|
|
NORM(A)= 0.10633070D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.2539243D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4157201461
|
|
DE(Corr)= -0.41572649 E(CORR)= -129.70626671 Delta= 3.65D-04
|
|
NORM(A)= 0.10633409D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.0760617D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4157385724
|
|
DE(Corr)= -0.41574717 E(CORR)= -129.70628739 Delta=-2.07D-05
|
|
NORM(A)= 0.10633438D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 4.0754988D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4157359572
|
|
DE(Corr)= -0.41573090 E(CORR)= -129.70627112 Delta= 1.63D-05
|
|
NORM(A)= 0.10633471D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.5445004D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4157358434
|
|
DE(Corr)= -0.41573589 E(CORR)= -129.70627611 Delta=-4.99D-06
|
|
NORM(A)= 0.10633451D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 6.4962955D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4157352854
|
|
DE(Corr)= -0.41573478 E(CORR)= -129.70627500 Delta= 1.11D-06
|
|
NORM(A)= 0.10633455D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.8265891D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4157354549
|
|
DE(Corr)= -0.41573551 E(CORR)= -129.70627573 Delta=-7.28D-07
|
|
NORM(A)= 0.10633455D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.2844984D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4157355061
|
|
DE(Corr)= -0.41573538 E(CORR)= -129.70627560 Delta= 1.28D-07
|
|
NORM(A)= 0.10633458D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 6.4793315D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4157355269
|
|
DE(Corr)= -0.41573551 E(CORR)= -129.70627573 Delta=-1.29D-07
|
|
NORM(A)= 0.10633459D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.2571995D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4157355523
|
|
DE(Corr)= -0.41573553 E(CORR)= -129.70627575 Delta=-2.38D-08
|
|
NORM(A)= 0.10633460D+01
|
|
CI/CC converged in 15 iterations to DelEn=-2.38D-08 Conv= 1.00D-07 ErrA1= 3.26D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.65D-02
|
|
Time for triples= 10560.58 seconds.
|
|
T4(CCSD)= -0.21478191D-01
|
|
T5(CCSD)= 0.15213659D-02
|
|
CCSD(T)= -0.12972623258D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 08:46:10 2019, MaxMem= 13421772800 cpu: 11155.6
|
|
(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) (SG) (?A) (?A) (?A)
|
|
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (?A) (?A) (?B) (?B)
|
|
(?B) (?A) (?A) (SG) (SG) (PI) (PI) (?C) (PHI)
|
|
(PHI) (?C) (?C) (PI) (PI) (?D) (?D) (?D) (SG)
|
|
(PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (?E) (?E) (PI) (PI) (?E) (SG) (PI) (PI) (SG)
|
|
(PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (?F) (?F)
|
|
(?F) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
|
|
(DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI)
|
|
(SG) (SG) (SG) (SG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -20.70333 -15.73829 -1.61558 -0.96570 -0.77787
|
|
Alpha occ. eigenvalues -- -0.70250 -0.65894 -0.41292
|
|
Alpha virt. eigenvalues -- 0.06928 0.08477 0.11790 0.12484 0.13672
|
|
Alpha virt. eigenvalues -- 0.18546 0.19397 0.20448 0.31737 0.43482
|
|
Alpha virt. eigenvalues -- 0.43489 0.50444 0.54713 0.55262 0.63309
|
|
Alpha virt. eigenvalues -- 0.66714 0.68293 0.69186 0.74325 0.74338
|
|
Alpha virt. eigenvalues -- 0.82494 0.85133 0.87837 1.04531 1.18385
|
|
Alpha virt. eigenvalues -- 1.19738 1.40695 1.44943 1.44944 1.45459
|
|
Alpha virt. eigenvalues -- 1.45545 1.58269 1.59037 1.64869 1.64889
|
|
Alpha virt. eigenvalues -- 1.68489 1.90895 1.93957 1.93981 2.14918
|
|
Alpha virt. eigenvalues -- 2.14918 2.19706 2.19717 2.43145 2.50797
|
|
Alpha virt. eigenvalues -- 2.50797 2.68008 2.68054 2.69936 2.71867
|
|
Alpha virt. eigenvalues -- 2.76187 3.31103 3.71208 3.72894 4.22287
|
|
Alpha virt. eigenvalues -- 4.55970 4.56644 4.78889 4.78889 4.81211
|
|
Alpha virt. eigenvalues -- 4.81212 5.02582 5.02647 5.03184 5.04287
|
|
Alpha virt. eigenvalues -- 5.04545 5.08765 5.57841 5.68381 5.69051
|
|
Alpha virt. eigenvalues -- 6.44152 6.44152 6.76272 6.76272 7.00855
|
|
Alpha virt. eigenvalues -- 7.00860 7.35914 7.36741 7.45564 7.46527
|
|
Alpha virt. eigenvalues -- 7.47126 7.76759 13.18105 15.58345
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.70333 -15.73829 -1.61558 -0.96570 -0.77787
|
|
1 1 N 1S 0.00026 0.97814 -0.12019 -0.15079 -0.08743
|
|
2 2S 0.00139 -0.00876 0.27347 0.39655 0.24405
|
|
3 3S -0.00007 0.04189 0.07222 0.10871 0.06710
|
|
4 4S -0.00187 0.00054 0.07324 0.28701 0.34893
|
|
5 5S 0.00022 -0.00036 0.01533 0.01971 0.03255
|
|
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 0.00021 0.00274 0.10682 -0.01964 -0.25777
|
|
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 0.00163 -0.00196 0.12084 -0.01880 -0.31319
|
|
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 -0.00080 -0.00082 0.00563 0.00664 -0.11169
|
|
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 0.00015 0.00009 -0.00007 0.00210 0.00285
|
|
18 10D 0 0.00023 0.00055 0.01831 0.00259 -0.01900
|
|
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 0.00001 -0.00016 0.00023 -0.00042 -0.00060
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00088 -0.00096 0.02019 0.00274 -0.01956
|
|
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 0.00003 -0.00013 0.00108 -0.00121 -0.00081
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00009 -0.00004 -0.00823 0.00875 0.00601
|
|
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 0.00001 0.00010 -0.00172 -0.00064
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00007 0.00004 0.00773 0.00337 -0.00621
|
|
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 0.00001 0.00003 0.00093 -0.00006 -0.00123
|
|
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 0.00037 -0.00027 -0.00175 -0.00076 0.00418
|
|
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 0.00001 -0.00001 0.00066 0.00010 -0.00013
|
|
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 O 1S 0.97669 -0.00022 -0.17412 0.12817 -0.01947
|
|
48 2S -0.00989 0.00109 0.41919 -0.33558 0.05150
|
|
49 3S 0.04348 0.00018 0.11334 -0.09848 0.01776
|
|
50 4S 0.00445 0.00203 0.20090 -0.36335 0.07052
|
|
51 5S -0.00028 0.00005 -0.02794 -0.04176 0.01180
|
|
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 -0.00206 -0.00030 -0.09443 -0.18576 0.22712
|
|
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 0.00221 -0.00108 -0.11655 -0.21926 0.28166
|
|
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 -0.00141 -0.00097 -0.00934 -0.08175 0.16349
|
|
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 -0.00001 0.00007 0.01219 0.00303 0.00093
|
|
64 10D 0 0.00024 0.00012 0.01153 0.00864 -0.01188
|
|
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 -0.00011 0.00001 -0.00003 0.00048 -0.00017
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00081 -0.00012 0.02121 0.01440 -0.02028
|
|
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 -0.00008 0.00004 0.00089 0.00125 -0.00005
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00044 0.00034 -0.00971 0.00371 -0.00333
|
|
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 0.00001 0.00001 0.00006 0.00170 0.00073
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00003 0.00019 -0.00657 -0.00272 0.00606
|
|
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 -0.00002 -0.00001 -0.00056 -0.00063 0.00066
|
|
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 0.00029 -0.00099 -0.00177 0.00097
|
|
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 -0.00002 -0.00085 -0.00023 0.00003
|
|
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
|
|
O O O V V
|
|
Eigenvalues -- -0.70250 -0.65894 -0.41292 0.06928 0.08477
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01275
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.01280
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01802
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -2.24331
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -6.49613
|
|
6 6PX 0.00000 0.18220 0.00000 0.20005 0.00000
|
|
7 6PY 0.16686 0.00000 0.34352 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01862
|
|
9 7PX 0.00000 0.24543 0.00000 0.28609 0.00000
|
|
10 7PY 0.21662 0.00000 0.45994 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.16807
|
|
12 8PX 0.00000 0.11452 0.00000 0.32631 0.00000
|
|
13 8PY 0.07411 0.00000 0.35466 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.57279
|
|
15 9PX 0.00000 0.00164 0.00000 0.98356 0.00000
|
|
16 9PY -0.00595 0.00000 0.05435 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -2.02540
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00257
|
|
19 10D+1 0.00000 0.01881 0.00000 -0.00592 0.00000
|
|
20 10D-1 0.01700 0.00000 -0.00418 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.10781
|
|
24 11D+1 0.00000 0.03847 0.00000 -0.02859 0.00000
|
|
25 11D-1 0.03007 0.00000 -0.02189 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.35875
|
|
29 12D+1 0.00000 -0.00309 0.00000 0.02401 0.00000
|
|
30 12D-1 -0.00950 0.00000 -0.01330 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00476
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00591
|
|
34 13F+1 0.00000 0.00777 0.00000 -0.00459 0.00000
|
|
35 13F-1 0.00769 0.00000 -0.00390 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00117 0.00000 0.00051 0.00000
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39 13F-3 0.00105 0.00000 -0.00046 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.03499
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41 14F+1 0.00000 0.00260 0.00000 -0.00620 0.00000
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42 14F-1 0.00180 0.00000 -0.00975 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00035
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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 0.00141 0.00000 0.00159 0.00000
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46 14F-3 0.00118 0.00000 -0.00051 0.00000 0.00000
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47 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.03030
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48 2S 0.00000 0.00000 0.00000 0.00000 0.04343
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00938
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50 4S 0.00000 0.00000 0.00000 0.00000 1.66164
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51 5S 0.00000 0.00000 0.00000 0.00000 6.83577
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52 6PX 0.00000 0.28050 0.00000 -0.19358 0.00000
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53 6PY 0.31284 0.00000 -0.22451 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.03002
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55 7PX 0.00000 0.36416 0.00000 -0.24934 0.00000
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56 7PY 0.39867 0.00000 -0.28599 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02669
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58 8PX 0.00000 0.25031 0.00000 -0.30096 0.00000
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59 8PY 0.26520 0.00000 -0.27019 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 -1.09074
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61 9PX 0.00000 0.01472 0.00000 -0.64357 0.00000
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62 9PY 0.01805 0.00000 -0.06665 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 -1.81021
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64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00159
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65 10D+1 0.00000 -0.01223 0.00000 -0.00362 0.00000
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66 10D-1 -0.01045 0.00000 -0.00570 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00016
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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 0.05057
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70 11D+1 0.00000 -0.03348 0.00000 -0.01897 0.00000
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71 11D-1 -0.02580 0.00000 -0.01731 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00025
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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 0.24050
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75 12D+1 0.00000 -0.02143 0.00000 0.00575 0.00000
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76 12D-1 -0.01342 0.00000 -0.00573 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00245
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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 -0.00337
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80 13F+1 0.00000 0.00675 0.00000 0.00146 0.00000
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81 13F-1 0.00672 0.00000 0.00288 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00011
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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 0.00100 0.00000 -0.00045 0.00000
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85 13F-3 0.00108 0.00000 -0.00024 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 -0.02051
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87 14F+1 0.00000 0.00396 0.00000 0.00372 0.00000
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88 14F-1 0.00286 0.00000 0.00304 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00005
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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 0.00137 0.00000 -0.00064 0.00000
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92 14F-3 0.00134 0.00000 0.00002 0.00000 0.00000
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11 12 13 14 15
|
|
V V V V V
|
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Eigenvalues -- 0.11790 0.12484 0.13672 0.18546 0.19397
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|
1 1 N 1S -0.04119 0.00000 0.00000 -0.02460 0.00000
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2 2S 0.10528 0.00000 0.00000 0.11866 0.00000
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3 3S 0.05057 0.00000 0.00000 0.05863 0.00000
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4 4S 0.40787 0.00000 0.00000 0.51925 0.00000
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5 5S -0.62885 0.00000 0.00000 -1.06738 0.00000
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6 6PX 0.00000 0.00000 -0.16806 0.00000 0.00000
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7 6PY 0.00000 -0.07476 0.00000 0.00000 0.02025
|
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8 6PZ -0.04314 0.00000 0.00000 -0.00014 0.00000
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9 7PX 0.00000 0.00000 -0.20288 0.00000 0.00000
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10 7PY 0.00000 -0.06756 0.00000 0.00000 -0.00172
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11 7PZ 0.00400 0.00000 0.00000 0.02202 0.00000
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12 8PX 0.00000 0.00000 -0.82012 0.00000 0.00000
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13 8PY 0.00000 -0.52266 0.00000 0.00000 -0.64637
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14 8PZ -0.44572 0.00000 0.00000 -0.74270 0.00000
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15 9PX 0.00000 0.00000 0.83738 0.00000 0.00000
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16 9PY 0.00000 1.40669 0.00000 0.00000 -1.93784
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17 9PZ 1.32152 0.00000 0.00000 -1.56914 0.00000
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18 10D 0 0.00383 0.00000 0.00000 0.00454 0.00000
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19 10D+1 0.00000 0.00000 0.00283 0.00000 0.00000
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20 10D-1 0.00000 0.00046 0.00000 0.00000 -0.00068
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21 10D+2 -0.00044 0.00000 0.00000 -0.00036 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 -0.05982 0.00000 0.00000 -0.04960 0.00000
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24 11D+1 0.00000 0.00000 -0.07108 0.00000 0.00000
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25 11D-1 0.00000 -0.06803 0.00000 0.00000 -0.05937
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26 11D+2 0.00068 0.00000 0.00000 0.00109 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 -0.02466 0.00000 0.00000 -0.50567 0.00000
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29 12D+1 0.00000 0.00000 -0.11230 0.00000 0.00000
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30 12D-1 0.00000 -0.03751 0.00000 0.00000 -0.53963
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31 12D+2 -0.00727 0.00000 0.00000 -0.01177 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 -0.00145 0.00000 0.00000 0.00161 0.00000
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34 13F+1 0.00000 0.00000 -0.00299 0.00000 0.00000
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35 13F-1 0.00000 -0.00489 0.00000 0.00000 0.00382
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36 13F+2 -0.00018 0.00000 0.00000 0.00012 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 -0.00075 0.00000 0.00000
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39 13F-3 0.00000 -0.00047 0.00000 0.00000 0.00002
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40 14F 0 -0.02592 0.00000 0.00000 -0.07003 0.00000
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41 14F+1 0.00000 0.00000 -0.03223 0.00000 0.00000
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42 14F-1 0.00000 -0.02398 0.00000 0.00000 -0.07063
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43 14F+2 0.00002 0.00000 0.00000 -0.00124 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 0.00002 0.00000 0.00000
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46 14F-3 0.00000 0.00080 0.00000 0.00000 0.00012
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47 2 O 1S 0.00478 0.00000 0.00000 0.00501 0.00000
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48 2S -0.00377 0.00000 0.00000 0.02261 0.00000
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49 3S 0.00173 0.00000 0.00000 0.00380 0.00000
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50 4S 0.30637 0.00000 0.00000 0.93798 0.00000
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51 5S -0.64596 0.00000 0.00000 0.75712 0.00000
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52 6PX 0.00000 0.00000 0.04751 0.00000 0.00000
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53 6PY 0.00000 -0.02743 0.00000 0.00000 -0.07555
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54 6PZ 0.02614 0.00000 0.00000 -0.01469 0.00000
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55 7PX 0.00000 0.00000 0.08541 0.00000 0.00000
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56 7PY 0.00000 -0.01593 0.00000 0.00000 -0.06560
|
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57 7PZ 0.00048 0.00000 0.00000 -0.07296 0.00000
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58 8PX 0.00000 0.00000 0.31347 0.00000 0.00000
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59 8PY 0.00000 0.13022 0.00000 0.00000 0.30719
|
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60 8PZ 0.06749 0.00000 0.00000 -0.08449 0.00000
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61 9PX 0.00000 0.00000 0.36669 0.00000 0.00000
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62 9PY 0.00000 -0.24806 0.00000 0.00000 2.60756
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63 9PZ -0.33001 0.00000 0.00000 1.92607 0.00000
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64 10D 0 0.00252 0.00000 0.00000 0.00122 0.00000
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65 10D+1 0.00000 0.00000 0.00747 0.00000 0.00000
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66 10D-1 0.00000 0.00491 0.00000 0.00000 -0.00034
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67 10D+2 0.00001 0.00000 0.00000 -0.00010 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 -0.00742 0.00000 0.00000 0.05097 0.00000
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70 11D+1 0.00000 0.00000 -0.00401 0.00000 0.00000
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71 11D-1 0.00000 -0.01436 0.00000 0.00000 0.01127
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72 11D+2 -0.00035 0.00000 0.00000 -0.00006 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 -0.04523 0.00000 0.00000 -0.29384 0.00000
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75 12D+1 0.00000 0.00000 -0.16019 0.00000 0.00000
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76 12D-1 0.00000 -0.10022 0.00000 0.00000 -0.41352
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77 12D+2 0.00127 0.00000 0.00000 -0.00065 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 -0.00169 0.00000 0.00000 -0.00714 0.00000
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80 13F+1 0.00000 0.00000 -0.00581 0.00000 0.00000
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|
81 13F-1 0.00000 -0.00384 0.00000 0.00000 -0.00676
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82 13F+2 0.00010 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000
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85 13F-3 0.00000 -0.00014 0.00000 0.00000 -0.00031
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86 14F 0 0.01988 0.00000 0.00000 0.03055 0.00000
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87 14F+1 0.00000 0.00000 0.03211 0.00000 0.00000
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88 14F-1 0.00000 0.02611 0.00000 0.00000 0.04433
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89 14F+2 -0.00008 0.00000 0.00000 -0.00002 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 0.00047 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00013 0.00000 0.00000 0.00032
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.20448 0.31737 0.43482 0.43489 0.50444
|
|
1 1 N 1S 0.00000 0.00018 0.00178 0.00000 -0.00404
|
|
2 2S 0.00000 -0.04337 0.00020 0.00000 -0.20494
|
|
3 3S 0.00000 0.00574 0.00159 0.00000 -0.06110
|
|
4 4S 0.00000 -5.88248 0.21766 0.00000 -1.41991
|
|
5 5S 0.00000 -9.95985 0.23115 0.00000 -1.69767
|
|
6 6PX 0.10308 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 6PZ 0.00000 0.05920 -0.00425 0.00000 -0.04533
|
|
9 7PX 0.10285 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.32060 0.01373 0.00000 -0.15274
|
|
12 8PX -0.39329 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 -3.32424 0.03700 0.00000 0.09491
|
|
15 9PX -2.04797 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -2.87595 0.03512 0.00000 0.48639
|
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18 10D 0 0.00000 -0.01262 0.00079 0.00000 0.03084
|
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19 10D+1 -0.00352 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 0.00059 0.03717 0.00000 0.00182
|
|
22 10D-2 0.00000 0.00000 0.00000 0.03721 0.00000
|
|
23 11D 0 0.00000 -0.27143 0.00391 0.00000 0.02423
|
|
24 11D+1 -0.05228 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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26 11D+2 0.00000 -0.00177 -0.08761 0.00000 -0.00105
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.08781 0.00000
|
|
28 12D 0 0.00000 -0.90775 -0.03655 0.00000 1.70999
|
|
29 12D+1 -0.55313 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 12D+2 0.00000 0.01930 1.03522 0.00000 0.01910
|
|
32 12D-2 0.00000 0.00000 0.00000 1.03597 0.00000
|
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33 13F 0 0.00000 -0.01977 0.00070 0.00000 -0.01035
|
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34 13F+1 0.00382 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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36 13F+2 0.00000 0.00012 -0.00061 0.00000 0.00007
|
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37 13F-2 0.00000 0.00000 0.00000 -0.00060 0.00000
|
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38 13F+3 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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40 14F 0 0.00000 -0.06877 -0.00740 0.00000 0.17724
|
|
41 14F+1 -0.06896 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00139 0.03738 0.00000 -0.00319
|
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44 14F-2 0.00000 0.00000 0.00000 0.03738 0.00000
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45 14F+3 0.00059 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
|
|
47 2 O 1S 0.00000 0.05211 -0.00073 0.00000 -0.01993
|
|
48 2S 0.00000 -0.24690 0.00793 0.00000 0.03550
|
|
49 3S 0.00000 -0.09700 0.00315 0.00000 -0.00099
|
|
50 4S 0.00000 3.03068 0.00217 0.00000 -1.58235
|
|
51 5S 0.00000 13.47967 -0.39391 0.00000 3.28279
|
|
52 6PX -0.13280 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 -0.01073 0.00129 0.00000 -0.13675
|
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55 7PX -0.14576 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 -0.12852 -0.00114 0.00000 -0.06937
|
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58 8PX 0.17495 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 -2.89510 0.10184 0.00000 -1.03838
|
|
61 9PX 2.53195 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 -2.33285 0.12764 0.00000 -1.63754
|
|
64 10D 0 0.00000 -0.00699 -0.00012 0.00000 -0.00069
|
|
65 10D+1 -0.00306 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 10D+2 0.00000 0.00053 0.01004 0.00000 -0.00003
|
|
68 10D-2 0.00000 0.00000 0.00000 0.01006 0.00000
|
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69 11D 0 0.00000 0.14396 -0.00461 0.00000 0.01174
|
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70 11D+1 0.01015 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 11D+2 0.00000 -0.00067 0.00901 0.00000 -0.00053
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00897 0.00000
|
|
74 12D 0 0.00000 0.56088 -0.05185 0.00000 0.47759
|
|
75 12D+1 -0.40210 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 0.01019 0.01508 0.00000 0.00216
|
|
78 12D-2 0.00000 0.00000 0.00000 0.01536 0.00000
|
|
79 13F 0 0.00000 -0.00856 0.00003 0.00000 -0.00166
|
|
80 13F+1 -0.00540 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 13F+2 0.00000 -0.00019 -0.00870 0.00000 -0.00037
|
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83 13F-2 0.00000 0.00000 0.00000 -0.00871 0.00000
|
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84 13F+3 -0.00042 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 -0.06019 0.00631 0.00000 -0.03653
|
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87 14F+1 0.03929 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 0.00015 0.02278 0.00000 -0.00075
|
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90 14F-2 0.00000 0.00000 0.00000 0.02281 0.00000
|
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91 14F+3 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.54713 0.55262 0.63309 0.66714 0.68293
|
|
1 1 N 1S 0.00000 0.00000 0.12286 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.24203 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01463 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.08837 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.13564 0.00000 0.00000
|
|
6 6PX 0.00000 -0.02804 0.00000 0.00000 -0.19247
|
|
7 6PY -0.02329 0.00000 0.00000 -0.18693 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.10371 0.00000 0.00000
|
|
9 7PX 0.00000 -0.17732 0.00000 0.00000 -0.37872
|
|
10 7PY -0.17746 0.00000 0.00000 -0.37457 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.18689 0.00000 0.00000
|
|
12 8PX 0.00000 -2.58730 0.00000 0.00000 3.59777
|
|
13 8PY -2.44244 0.00000 0.00000 3.67868 0.00000
|
|
14 8PZ 0.00000 0.00000 -4.68866 0.00000 0.00000
|
|
15 9PX 0.00000 -1.03122 0.00000 0.00000 -0.12121
|
|
16 9PY -1.08376 0.00000 0.00000 -0.17795 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.03571 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.02513 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00471 0.00000 0.00000 -0.04509
|
|
20 10D-1 -0.00776 0.00000 0.00000 -0.04410 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.34238 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.22782 0.00000 0.00000 0.41006
|
|
25 11D-1 -0.22007 0.00000 0.00000 0.41752 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00552 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -1.83660 0.00000 0.00000
|
|
29 12D+1 0.00000 -2.74411 0.00000 0.00000 1.07529
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30 12D-1 -2.71172 0.00000 0.00000 1.11537 0.00000
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31 12D+2 0.00000 0.00000 -0.01605 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 0.01993 0.00000 0.00000 0.00690
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35 13F-1 0.02010 0.00000 0.00000 0.00705 0.00000
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36 13F+2 0.00000 0.00000 -0.00029 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 -0.00009 0.00000 0.00000 -0.00172
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39 13F-3 -0.00011 0.00000 0.00000 -0.00170 0.00000
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40 14F 0 0.00000 0.00000 -0.25199 0.00000 0.00000
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41 14F+1 0.00000 -0.33968 0.00000 0.00000 0.23644
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42 14F-1 -0.33072 0.00000 0.00000 0.24749 0.00000
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43 14F+2 0.00000 0.00000 -0.00269 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 -0.00075 0.00000 0.00000 0.00527
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46 14F-3 -0.00043 0.00000 0.00000 0.00586 0.00000
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47 2 O 1S 0.00000 0.00000 -0.04632 0.00000 0.00000
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48 2S 0.00000 0.00000 0.20166 0.00000 0.00000
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49 3S 0.00000 0.00000 0.04947 0.00000 0.00000
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50 4S 0.00000 0.00000 5.64282 0.00000 0.00000
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51 5S 0.00000 0.00000 2.89240 0.00000 0.00000
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52 6PX 0.00000 0.10466 0.00000 0.00000 -0.05951
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53 6PY 0.09166 0.00000 0.00000 -0.07277 0.00000
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54 6PZ 0.00000 0.00000 -0.09294 0.00000 0.00000
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55 7PX 0.00000 0.11312 0.00000 0.00000 -0.20661
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56 7PY 0.09391 0.00000 0.00000 -0.21506 0.00000
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57 7PZ 0.00000 0.00000 -0.44180 0.00000 0.00000
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58 8PX 0.00000 2.95918 0.00000 0.00000 -1.90153
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59 8PY 2.84520 0.00000 0.00000 -1.99935 0.00000
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60 8PZ 0.00000 0.00000 -1.68562 0.00000 0.00000
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61 9PX 0.00000 1.33930 0.00000 0.00000 -0.84855
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62 9PY 1.36809 0.00000 0.00000 -0.79146 0.00000
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63 9PZ 0.00000 0.00000 0.68218 0.00000 0.00000
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64 10D 0 0.00000 0.00000 -0.02561 0.00000 0.00000
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65 10D+1 0.00000 0.01281 0.00000 0.00000 0.00949
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66 10D-1 0.01214 0.00000 0.00000 0.00577 0.00000
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67 10D+2 0.00000 0.00000 -0.00083 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 0.10934 0.00000 0.00000
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70 11D+1 0.00000 -0.10306 0.00000 0.00000 0.14104
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71 11D-1 -0.09362 0.00000 0.00000 0.14689 0.00000
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72 11D+2 0.00000 0.00000 0.00062 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 -0.96645 0.00000 0.00000
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75 12D+1 0.00000 -1.13931 0.00000 0.00000 1.67290
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76 12D-1 -1.11847 0.00000 0.00000 1.60333 0.00000
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77 12D+2 0.00000 0.00000 -0.00796 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 -0.01998 0.00000 0.00000
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80 13F+1 0.00000 -0.01108 0.00000 0.00000 0.01406
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81 13F-1 -0.01097 0.00000 0.00000 0.01394 0.00000
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82 13F+2 0.00000 0.00000 0.00014 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 0.00046 0.00000 0.00000 -0.00042
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85 13F-3 0.00043 0.00000 0.00000 -0.00044 0.00000
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86 14F 0 0.00000 0.00000 0.10552 0.00000 0.00000
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87 14F+1 0.00000 0.13260 0.00000 0.00000 -0.24094
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88 14F-1 0.12673 0.00000 0.00000 -0.23878 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 -0.00098 0.00000 0.00000 0.00085
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92 14F-3 -0.00110 0.00000 0.00000 0.00080 0.00000
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26 27 28 29 30
|
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V V V V V
|
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Eigenvalues -- 0.69186 0.74325 0.74338 0.82494 0.85133
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1 1 N 1S -0.01603 0.00000 0.00308 0.00000 0.00000
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2 2S 0.05956 0.00000 -0.01003 0.00000 0.00000
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3 3S -0.04220 0.00000 0.00279 0.00000 0.00000
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4 4S 8.04141 0.00000 -0.42081 0.00000 0.00000
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5 5S 5.29313 0.00000 -0.26238 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.18991
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7 6PY 0.00000 0.00000 0.00000 0.15059 0.00000
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8 6PZ -0.15338 0.00000 0.01539 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.61741
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10 7PY 0.00000 0.00000 0.00000 0.52858 0.00000
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11 7PZ 0.05534 0.00000 0.02049 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.06477
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13 8PY 0.00000 0.00000 0.00000 0.18001 0.00000
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14 8PZ 6.09150 0.00000 -0.41264 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.84230
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16 9PY 0.00000 0.00000 0.00000 0.83509 0.00000
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17 9PZ 0.81586 0.00000 -0.02191 0.00000 0.00000
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18 10D 0 -0.03522 0.00000 0.00315 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00709
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20 10D-1 0.00000 0.00000 0.00000 -0.01041 0.00000
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21 10D+2 -0.00016 0.00000 0.00040 0.00000 0.00000
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22 10D-2 0.00000 0.00041 0.00000 0.00000 0.00000
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23 11D 0 0.40509 0.00000 -0.03418 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.06596
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25 11D-1 0.00000 0.00000 0.00000 -0.04142 0.00000
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26 11D+2 0.00292 0.00000 -0.00341 0.00000 0.00000
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27 11D-2 0.00000 -0.00333 0.00000 0.00000 0.00000
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28 12D 0 1.78573 0.00000 -0.11862 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.31870
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30 12D-1 0.00000 0.00000 0.00000 0.31646 0.00000
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31 12D+2 -0.07397 0.00000 -0.94943 0.00000 0.00000
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32 12D-2 0.00000 -0.95227 0.00000 0.00000 0.00000
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33 13F 0 0.00599 0.00000 -0.00047 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01981
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35 13F-1 0.00000 0.00000 0.00000 -0.01798 0.00000
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36 13F+2 0.00038 0.00000 0.02000 0.00000 0.00000
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37 13F-2 0.00000 0.01995 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00154
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39 13F-3 0.00000 0.00000 0.00000 0.00126 0.00000
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40 14F 0 0.22881 0.00000 -0.02087 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.05049
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42 14F-1 0.00000 0.00000 0.00000 -0.04063 0.00000
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43 14F+2 -0.00675 0.00000 -0.15421 0.00000 0.00000
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44 14F-2 0.00000 -0.15427 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00563
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46 14F-3 0.00000 0.00000 0.00000 -0.00550 0.00000
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47 2 O 1S 0.04542 0.00000 -0.00182 0.00000 0.00000
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48 2S 0.03805 0.00000 -0.00361 0.00000 0.00000
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49 3S 0.00548 0.00000 0.00001 0.00000 0.00000
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50 4S -7.27871 0.00000 0.48177 0.00000 0.00000
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51 5S -7.14490 0.00000 0.30858 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 -0.11894
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53 6PY 0.00000 0.00000 0.00000 -0.10325 0.00000
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54 6PZ 0.00710 0.00000 0.00217 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 -0.23209
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56 7PY 0.00000 0.00000 0.00000 -0.22113 0.00000
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57 7PZ 0.34036 0.00000 -0.02422 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.16386
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59 8PY 0.00000 0.00000 0.00000 0.17288 0.00000
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60 8PZ 3.18378 0.00000 -0.15072 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 -1.02893
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62 9PY 0.00000 0.00000 0.00000 -1.07404 0.00000
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63 9PZ 1.47601 0.00000 -0.06275 0.00000 0.00000
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64 10D 0 -0.02884 0.00000 0.00267 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.03560
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66 10D-1 0.00000 0.00000 0.00000 0.03793 0.00000
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67 10D+2 0.00238 0.00000 0.03821 0.00000 0.00000
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68 10D-2 0.00000 0.03830 0.00000 0.00000 0.00000
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69 11D 0 -0.09613 0.00000 0.00442 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.16710
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71 11D-1 0.00000 0.00000 0.00000 -0.15096 0.00000
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72 11D+2 -0.00750 0.00000 -0.10277 0.00000 0.00000
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73 11D-2 0.00000 -0.10310 0.00000 0.00000 0.00000
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74 12D 0 -1.13294 0.00000 0.04731 0.00000 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 1.28341
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76 12D-1 0.00000 0.00000 0.00000 1.34984 0.00000
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77 12D+2 0.10309 0.00000 1.46764 0.00000 0.00000
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78 12D-2 0.00000 1.47167 0.00000 0.00000 0.00000
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79 13F 0 0.01067 0.00000 -0.00096 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00935
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81 13F-1 0.00000 0.00000 0.00000 0.00928 0.00000
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82 13F+2 0.00132 0.00000 0.01447 0.00000 0.00000
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83 13F-2 0.00000 0.01452 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00056
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85 13F-3 0.00000 0.00000 0.00000 -0.00054 0.00000
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86 14F 0 0.03265 0.00000 0.00364 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01592
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88 14F-1 0.00000 0.00000 0.00000 -0.02969 0.00000
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89 14F+2 -0.00832 0.00000 -0.09880 0.00000 0.00000
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90 14F-2 0.00000 -0.09915 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00079
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92 14F-3 0.00000 0.00000 0.00000 0.00095 0.00000
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31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.87837 1.04531 1.18385 1.19738 1.40695
|
|
1 1 N 1S 0.01657 0.08161 0.00000 0.00000 -0.02163
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2 2S -0.11495 -0.13613 0.00000 0.00000 1.09576
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3 3S 0.02698 -0.10232 0.00000 0.00000 0.45196
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4 4S 7.03798 10.99127 0.00000 0.00000 -2.26485
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5 5S 3.67186 6.53115 0.00000 0.00000 0.38186
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6 6PX 0.00000 0.00000 0.00000 -0.01368 0.00000
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7 6PY 0.00000 0.00000 -0.01825 0.00000 0.00000
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8 6PZ 0.27458 -0.20361 0.00000 0.00000 0.14450
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9 7PX 0.00000 0.00000 0.00000 -0.51293 0.00000
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10 7PY 0.00000 0.00000 -0.51503 0.00000 0.00000
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11 7PZ 1.16268 0.78844 0.00000 0.00000 -0.30780
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12 8PX 0.00000 0.00000 0.00000 -4.71517 0.00000
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13 8PY 0.00000 0.00000 -4.71002 0.00000 0.00000
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14 8PZ 1.97886 5.75045 0.00000 0.00000 -3.00874
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15 9PX 0.00000 0.00000 0.00000 -0.30441 0.00000
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16 9PY 0.00000 0.00000 -0.31646 0.00000 0.00000
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17 9PZ 1.27554 1.61603 0.00000 0.00000 -0.24077
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18 10D 0 0.01564 0.03898 0.00000 0.00000 -0.01991
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19 10D+1 0.00000 0.00000 0.00000 0.04708 0.00000
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20 10D-1 0.00000 0.00000 0.04971 0.00000 0.00000
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21 10D+2 -0.00142 -0.00002 0.00000 0.00000 0.00146
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 -0.17659 0.74091 0.00000 0.00000 -0.41398
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24 11D+1 0.00000 0.00000 0.00000 -0.67927 0.00000
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25 11D-1 0.00000 0.00000 -0.65382 0.00000 0.00000
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26 11D+2 0.00350 0.00841 0.00000 0.00000 -0.13201
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.80392 0.75487 0.00000 0.00000 -1.52280
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29 12D+1 0.00000 0.00000 0.00000 -2.55416 0.00000
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30 12D-1 0.00000 0.00000 -2.57453 0.00000 0.00000
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31 12D+2 0.01634 -0.00609 0.00000 0.00000 0.05817
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 -0.00591 0.07560 0.00000 0.00000 -0.11557
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34 13F+1 0.00000 0.00000 0.00000 -0.01172 0.00000
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35 13F-1 0.00000 0.00000 -0.00958 0.00000 0.00000
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36 13F+2 0.00088 -0.00046 0.00000 0.00000 0.00186
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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 -0.00082 0.00000
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39 13F-3 0.00000 0.00000 -0.00082 0.00000 0.00000
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40 14F 0 -0.06676 -0.03222 0.00000 0.00000 0.06570
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41 14F+1 0.00000 0.00000 0.00000 -0.56364 0.00000
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42 14F-1 0.00000 0.00000 -0.56553 0.00000 0.00000
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43 14F+2 0.00291 -0.00014 0.00000 0.00000 -0.02700
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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 0.00691 0.00000
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46 14F-3 0.00000 0.00000 0.00693 0.00000 0.00000
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47 2 O 1S 0.10713 0.03909 0.00000 0.00000 0.03254
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48 2S -0.11958 -0.00442 0.00000 0.00000 -0.13792
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49 3S -0.02104 0.07091 0.00000 0.00000 -0.10728
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50 4S -3.51761 -7.23257 0.00000 0.00000 4.71601
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51 5S -6.54301 -10.29654 0.00000 0.00000 -1.46646
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52 6PX 0.00000 0.00000 0.00000 -0.23583 0.00000
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53 6PY 0.00000 0.00000 -0.23060 0.00000 0.00000
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54 6PZ 0.14870 -0.31354 0.00000 0.00000 0.01564
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55 7PX 0.00000 0.00000 0.00000 -0.69242 0.00000
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56 7PY 0.00000 0.00000 -0.67075 0.00000 0.00000
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57 7PZ 0.17301 -0.26715 0.00000 0.00000 -0.85450
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58 8PX 0.00000 0.00000 0.00000 5.83344 0.00000
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59 8PY 0.00000 0.00000 5.82769 0.00000 0.00000
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60 8PZ 3.47213 6.37124 0.00000 0.00000 0.81289
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61 9PX 0.00000 0.00000 0.00000 0.53558 0.00000
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62 9PY 0.00000 0.00000 0.54773 0.00000 0.00000
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63 9PZ 1.15398 1.45851 0.00000 0.00000 0.84729
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64 10D 0 0.01997 0.02567 0.00000 0.00000 0.00335
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65 10D+1 0.00000 0.00000 0.00000 0.01804 0.00000
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66 10D-1 0.00000 0.00000 0.01640 0.00000 0.00000
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67 10D+2 -0.00091 -0.00052 0.00000 0.00000 -0.00076
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 -0.09836 -0.55512 0.00000 0.00000 0.55315
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70 11D+1 0.00000 0.00000 0.00000 -0.28942 0.00000
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71 11D-1 0.00000 0.00000 -0.29319 0.00000 0.00000
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72 11D+2 0.00452 0.00096 0.00000 0.00000 -0.02323
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 -1.21324 -0.74499 0.00000 0.00000 -1.66214
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75 12D+1 0.00000 0.00000 0.00000 -2.68008 0.00000
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76 12D-1 0.00000 0.00000 -2.67409 0.00000 0.00000
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77 12D+2 -0.03360 -0.00324 0.00000 0.00000 0.03862
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 -0.00994 0.03633 0.00000 0.00000 -0.04235
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80 13F+1 0.00000 0.00000 0.00000 -0.01144 0.00000
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81 13F-1 0.00000 0.00000 -0.01149 0.00000 0.00000
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82 13F+2 0.00012 -0.00089 0.00000 0.00000 -0.00188
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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 -0.00160 0.00000
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85 13F-3 0.00000 0.00000 -0.00156 0.00000 0.00000
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86 14F 0 0.20543 0.15050 0.00000 0.00000 -0.11040
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87 14F+1 0.00000 0.00000 0.00000 0.30108 0.00000
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88 14F-1 0.00000 0.00000 0.29985 0.00000 0.00000
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89 14F+2 0.00220 0.00122 0.00000 0.00000 0.01528
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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 0.00655 0.00000
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92 14F-3 0.00000 0.00000 0.00659 0.00000 0.00000
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|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.44943 1.44944 1.45459 1.45545 1.58269
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.00265 0.00000
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2 2S 0.00000 0.00000 0.00000 0.13380 0.00000
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3 3S 0.00000 0.00000 0.00000 0.05309 0.00000
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4 4S 0.00000 0.00000 0.00000 -0.48660 0.00000
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5 5S 0.00000 0.00000 0.00000 -0.03745 0.00000
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6 6PX 0.00000 -0.00052 0.00000 0.00000 -0.01263
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7 6PY 0.00019 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.01855 0.00000
|
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9 7PX 0.00000 0.00748 0.00000 0.00000 0.09870
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10 7PY 0.00851 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 -0.06047 0.00000
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12 8PX 0.00000 0.01116 0.00000 0.00000 0.70213
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13 8PY 0.01201 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 -0.46863 0.00000
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15 9PX 0.00000 0.00352 0.00000 0.00000 -0.23837
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16 9PY 0.00389 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 -0.04732 0.00000
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19 10D+1 0.00000 0.00001 0.00000 0.00000 0.01347
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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 0.00000 -0.00052 0.00000
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22 10D-2 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.06659 0.00000
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24 11D+1 0.00000 0.00513 0.00000 0.00000 1.03161
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25 11D-1 0.00473 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 1.10660 0.00000
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27 11D-2 0.00000 0.00000 1.11446 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 -0.20387 0.00000
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29 12D+1 0.00000 0.00471 0.00000 0.00000 -0.51982
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30 12D-1 0.00532 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 -0.55311 0.00000
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32 12D-2 0.00000 0.00000 -0.55579 0.00000 0.00000
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34 13F+1 0.00000 0.00061 0.00000 0.00000 0.08532
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35 13F-1 0.00056 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00314 0.00000
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37 13F-2 0.00000 0.00000 0.00283 0.00000 0.00000
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39 13F-3 -0.10840 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00653 0.00000
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42 14F-1 -0.00931 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.03032 0.00000
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44 14F-2 0.00000 0.00000 0.03409 0.00000 0.00000
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45 14F+3 0.00000 1.00533 0.00000 0.00000 -0.00805
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46 14F-3 1.00533 0.00000 0.00000 0.00000 0.00000
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47 2 O 1S 0.00000 0.00000 0.00000 0.00435 0.00000
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48 2S 0.00000 0.00000 0.00000 -0.02605 0.00000
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49 3S 0.00000 0.00000 0.00000 -0.01821 0.00000
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50 4S 0.00000 0.00000 0.00000 0.74230 0.00000
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51 5S 0.00000 0.00000 0.00000 -0.03897 0.00000
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52 6PX 0.00000 0.00131 0.00000 0.00000 -0.03180
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53 6PY 0.00095 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.01067 0.00000 0.00000 0.17726
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56 7PY 0.01003 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 -0.11055 0.00000
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59 8PY -0.02733 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 -0.00643 0.00000
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61 9PX 0.00000 -0.00160 0.00000 0.00000 0.11143
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62 9PY -0.00196 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.07678 0.00000
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65 10D+1 0.00000 0.00025 0.00000 0.00000 -0.00788
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66 10D-1 0.00025 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00248 0.00000
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71 11D-1 -0.00337 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.19656 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 -0.17675 0.00000
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77 12D+2 0.00000 0.00000 0.00000 -0.18555 0.00000
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78 12D-2 0.00000 0.00000 -0.18931 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 -0.00542 0.00000
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80 13F+1 0.00000 -0.00018 0.00000 0.00000 -0.00030
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81 13F-1 -0.00017 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.01355 0.00000
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83 13F-2 0.00000 0.00000 0.01367 0.00000 0.00000
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84 13F+3 0.00000 -0.01772 0.00000 0.00000 0.00044
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85 13F-3 -0.01772 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 -0.01685 0.00000
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87 14F+1 0.00000 0.00025 0.00000 0.00000 -0.11694
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88 14F-1 0.00026 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 -0.12151 0.00000
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90 14F-2 0.00000 0.00000 -0.12244 0.00000 0.00000
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91 14F+3 0.00000 0.12186 0.00000 0.00000 -0.00313
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92 14F-3 0.12185 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
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V V V V V
|
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Eigenvalues -- 1.59037 1.64869 1.64889 1.68489 1.90895
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1 1 N 1S 0.00000 -0.00247 0.00000 -0.01923 -0.00520
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2 2S 0.00000 0.09156 0.00000 0.49921 0.18346
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3 3S 0.00000 0.04809 0.00000 0.25473 0.25908
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4 4S 0.00000 -1.20227 0.00000 -6.60702 -16.15695
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5 5S 0.00000 -0.35241 0.00000 -2.02640 -4.72806
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY -0.00933 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.01224 0.00000 0.09453 -0.14649
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.11912 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 -0.08112 0.00000 -0.39078 -1.53020
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.80498 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 -0.90660 0.00000 -4.97976 -9.82053
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY -0.23068 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 -0.12277 0.00000 -0.76759 -0.80811
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18 10D 0 0.00000 0.00155 0.00000 0.01356 -0.00860
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.01537 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 -0.00744 0.00000 0.00262 -0.00020
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22 10D-2 0.00000 0.00000 -0.00776 0.00000 0.00000
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23 11D 0 0.00000 -0.05017 0.00000 -0.07496 -2.16120
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 1.05205 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 -0.05526 0.00000 0.00483 -0.00495
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27 11D-2 0.00000 0.00000 -0.05600 0.00000 0.00000
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28 12D 0 0.00000 -0.36994 0.00000 -2.21688 -2.08593
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 -0.46933 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.61739 0.00000 -0.08506 -0.00108
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32 12D-2 0.00000 0.00000 0.62360 0.00000 0.00000
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33 13F 0 0.00000 0.00399 0.00000 0.05970 -0.14939
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.08471 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 -0.10738 0.00000 0.01525 0.00219
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37 13F-2 0.00000 0.00000 -0.10850 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 0.00090 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.19759 0.00000 -1.36310 -0.52527
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -0.72814 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 1.35204 0.00000 -0.18919 -0.01977
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44 14F-2 0.00000 0.00000 1.36553 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 -0.00772 0.00000 0.00000 0.00000 0.00000
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47 2 O 1S 0.00000 0.00963 0.00000 0.06342 0.02113
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48 2S 0.00000 -0.03740 0.00000 -0.19754 -0.71947
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49 3S 0.00000 -0.01308 0.00000 -0.05344 -0.32078
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50 4S 0.00000 1.44373 0.00000 7.97235 16.36295
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51 5S 0.00000 0.41613 0.00000 2.39046 7.08662
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 6PY -0.02791 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.01571 0.00000 0.11771 0.00247
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.18704 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 -0.08053 0.00000 -0.29840 -1.44288
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 8PY -0.56749 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 -0.37847 0.00000 -2.13509 -6.73607
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.09723 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.01443 0.00000 0.12562 -1.19708
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64 10D 0 0.00000 -0.00010 0.00000 -0.00066 -0.01888
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 -0.00891 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.01667 0.00000 -0.00271 -0.00128
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68 10D-2 0.00000 0.00000 0.01690 0.00000 0.00000
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69 11D 0 0.00000 0.04344 0.00000 0.21072 0.21300
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11D-1 -0.24903 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.06538 0.00000 -0.00820 0.01123
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73 11D-2 0.00000 0.00000 0.06572 0.00000 0.00000
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74 12D 0 0.00000 -0.00730 0.00000 0.06886 1.06379
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.97145 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 -0.95857 0.00000 0.13208 0.00389
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78 12D-2 0.00000 0.00000 -0.96772 0.00000 0.00000
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79 13F 0 0.00000 -0.00103 0.00000 0.00218 -0.03610
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00047 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 -0.01672 0.00000 0.00254 -0.00093
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83 13F-2 0.00000 0.00000 -0.01690 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 0.00046 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 -0.01318 0.00000 -0.08010 -0.11168
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 14F-1 -0.12511 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.16665 0.00000 -0.02360 0.00413
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90 14F-2 0.00000 0.00000 0.16830 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 -0.00320 0.00000 0.00000 0.00000 0.00000
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|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.93957 1.93981 2.14918 2.14918 2.19706
|
|
1 1 N 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 -0.03236 0.00000 0.00000 0.00085 0.00000
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7 6PY 0.00000 -0.03202 0.00058 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 -0.47760 0.00000 0.00000 0.00257 0.00000
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10 7PY 0.00000 -0.48598 0.00179 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 -4.22823 0.00000 0.00000 -0.00962 0.00000
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13 8PY 0.00000 -4.24130 -0.01120 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 -0.29502 0.00000 0.00000 -0.00435 0.00000
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16 9PY 0.00000 -0.30007 -0.00459 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 0.00177 0.00000 0.00000 -0.00072 0.00000
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20 10D-1 0.00000 0.00084 -0.00074 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 -0.01012
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 -1.49790 0.00000 0.00000 -0.00140 0.00000
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25 11D-1 0.00000 -1.48809 -0.00171 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 -0.02080
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 -1.97728 0.00000 0.00000 -0.00789 0.00000
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30 12D-1 0.00000 -1.99256 -0.00864 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 0.35406
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.01877 0.00000 0.00000 0.00115 0.00000
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35 13F-1 0.00000 0.01942 0.00116 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 0.04828
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38 13F+3 0.00019 0.00000 0.00000 0.03209 0.00000
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39 13F-3 0.00000 0.00015 0.03209 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 -1.54984 0.00000 0.00000 -0.01258 0.00000
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42 14F-1 0.00000 -1.55660 -0.01315 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 -0.08231
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45 14F+3 0.00187 0.00000 0.00000 -0.50773 0.00000
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46 14F-3 0.00000 0.00211 -0.50772 0.00000 0.00000
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47 2 O 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 0.05252 0.00000 0.00000 -0.00020 0.00000
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53 6PY 0.00000 0.04865 -0.00001 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 0.59691 0.00000 0.00000 0.00880 0.00000
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56 7PY 0.00000 0.58255 0.00911 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PX 4.37541 0.00000 0.00000 0.00278 0.00000
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59 8PY 0.00000 4.40288 0.00450 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.72360 0.00000 0.00000 0.00710 0.00000
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62 9PY 0.00000 0.72688 0.00746 0.00000 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 0.06089 0.00000 0.00000 0.00027 0.00000
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66 10D-1 0.00000 0.06196 0.00031 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 0.00393
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 -0.02857 0.00000 0.00000 0.00801 0.00000
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71 11D-1 0.00000 -0.02915 0.00807 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 1.14758
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+1 -2.38224 0.00000 0.00000 -0.00632 0.00000
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76 12D-1 0.00000 -2.39121 -0.00717 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 -0.82684
|
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13F+1 -0.04333 0.00000 0.00000 -0.00039 0.00000
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81 13F-1 0.00000 -0.04361 -0.00041 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 -0.06901
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84 13F+3 0.00158 0.00000 0.00000 -0.12866 0.00000
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85 13F-3 0.00000 0.00160 -0.12866 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 0.59169 0.00000 0.00000 -0.00133 0.00000
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88 14F-1 0.00000 0.59451 -0.00109 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 0.54524
|
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91 14F+3 -0.01257 0.00000 0.00000 1.13183 0.00000
|
|
92 14F-3 0.00000 -0.01295 1.13182 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 2.19717 2.43145 2.50797 2.50797 2.68008
|
|
1 1 N 1S 0.00005 0.03980 0.00000 0.00000 -0.00045
|
|
2 2S -0.00967 0.33147 0.00000 0.00000 -0.05510
|
|
3 3S -0.00913 0.49512 0.00000 0.00000 -0.02879
|
|
4 4S 0.20515 -5.60427 0.00000 0.00000 -0.21501
|
|
5 5S 0.04943 -1.51704 0.00000 0.00000 -0.05520
|
|
6 6PX 0.00000 0.00000 0.11668 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.12462 0.00000
|
|
8 6PZ 0.00273 -0.21251 0.00000 0.00000 -0.02458
|
|
9 7PX 0.00000 0.00000 -0.68951 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.67943 0.00000
|
|
11 7PZ 0.02314 -0.96695 0.00000 0.00000 -0.08714
|
|
12 8PX 0.00000 0.00000 0.20227 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.26872 0.00000
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14 8PZ 0.14986 -4.32653 0.00000 0.00000 -0.21494
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15 9PX 0.00000 0.00000 -0.20839 0.00000 0.00000
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|
16 9PY 0.00000 0.00000 0.00000 -0.21198 0.00000
|
|
17 9PZ 0.00960 -0.43693 0.00000 0.00000 -0.01549
|
|
18 10D 0 -0.00037 0.02047 0.00000 0.00000 0.00353
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19 10D+1 0.00000 0.00000 -0.00614 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 -0.00506 0.00000
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21 10D+2 -0.01011 0.00005 0.00000 0.00000 -0.00531
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.04212 -1.17689 0.00000 0.00000 -0.15342
|
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24 11D+1 0.00000 0.00000 0.46936 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.50202 0.00000
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26 11D+2 -0.02085 -0.00908 0.00000 0.00000 1.10306
|
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.03853 -0.96476 0.00000 0.00000 -0.06936
|
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29 12D+1 0.00000 0.00000 0.21989 0.00000 0.00000
|
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30 12D-1 0.00000 0.00000 0.00000 0.24347 0.00000
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31 12D+2 0.35406 -0.00030 0.00000 0.00000 0.31789
|
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00238 -0.14948 0.00000 0.00000 0.01050
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34 13F+1 0.00000 0.00000 -0.07147 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 -0.06985 0.00000
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36 13F+2 0.04826 0.00059 0.00000 0.00000 -0.02974
|
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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 -0.00020 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 -0.00024 0.00000
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40 14F 0 0.01440 0.02012 0.00000 0.00000 -0.12449
|
|
41 14F+1 0.00000 0.00000 0.90497 0.00000 0.00000
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|
42 14F-1 0.00000 0.00000 0.00000 0.91823 0.00000
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43 14F+2 -0.08220 -0.01112 0.00000 0.00000 1.17223
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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 0.00082 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00093 0.00000
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|
47 2 O 1S -0.00006 0.00609 0.00000 0.00000 -0.00089
|
|
48 2S -0.00183 0.07510 0.00000 0.00000 0.13275
|
|
49 3S -0.00180 -0.05904 0.00000 0.00000 0.05558
|
|
50 4S -0.23300 6.63058 0.00000 0.00000 0.27615
|
|
51 5S -0.06183 1.76917 0.00000 0.00000 0.04487
|
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52 6PX 0.00000 0.00000 -0.14044 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.14205 0.00000
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54 6PZ 0.00062 -0.12833 0.00000 0.00000 -0.02514
|
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55 7PX 0.00000 0.00000 -0.42193 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 -0.41666 0.00000
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|
57 7PZ 0.03157 -0.94473 0.00000 0.00000 -0.09302
|
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58 8PX 0.00000 0.00000 -0.22022 0.00000 0.00000
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59 8PY 0.00000 0.00000 0.00000 -0.29852 0.00000
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60 8PZ 0.06403 -1.85572 0.00000 0.00000 -0.04958
|
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61 9PX 0.00000 0.00000 0.30346 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 0.30244 0.00000
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|
63 9PZ 0.00453 0.16992 0.00000 0.00000 0.01350
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64 10D 0 0.00072 0.01138 0.00000 0.00000 -0.00223
|
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65 10D+1 0.00000 0.00000 -0.00613 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 -0.00615 0.00000
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67 10D+2 0.00393 0.00049 0.00000 0.00000 0.00167
|
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 -0.01419 1.26451 0.00000 0.00000 0.08711
|
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70 11D+1 0.00000 0.00000 0.87463 0.00000 0.00000
|
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71 11D-1 0.00000 0.00000 0.00000 0.89737 0.00000
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72 11D+2 1.14750 0.01250 0.00000 0.00000 -0.71491
|
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00641 -1.09558 0.00000 0.00000 -0.01831
|
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75 12D+1 0.00000 0.00000 -0.88785 0.00000 0.00000
|
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76 12D-1 0.00000 0.00000 0.00000 -0.85609 0.00000
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77 12D+2 -0.82680 0.00049 0.00000 0.00000 -0.70027
|
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00137 -0.14994 0.00000 0.00000 0.00735
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|
80 13F+1 0.00000 0.00000 -0.10089 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.09935 0.00000
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82 13F+2 -0.06900 0.00022 0.00000 0.00000 -0.12777
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 -0.00020 0.00000 0.00000
|
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85 13F-3 0.00000 0.00000 0.00000 -0.00017 0.00000
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86 14F 0 -0.00382 0.99094 0.00000 0.00000 -0.07926
|
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87 14F+1 0.00000 0.00000 1.08580 0.00000 0.00000
|
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88 14F-1 0.00000 0.00000 0.00000 1.06115 0.00000
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89 14F+2 0.54515 -0.00814 0.00000 0.00000 1.59129
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 -0.00025 0.00000
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|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.68054 2.69936 2.71867 2.76187 3.31103
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.00878 -0.05653
|
|
2 2S 0.00000 0.00000 0.00000 -0.48175 1.85895
|
|
3 3S 0.00000 0.00000 0.00000 -0.27160 1.26670
|
|
4 4S 0.00000 0.00000 0.00000 -0.97277 11.57039
|
|
5 5S 0.00000 0.00000 0.00000 -0.13985 4.10235
|
|
6 6PX 0.00000 0.00000 -0.61100 0.00000 0.00000
|
|
7 6PY 0.00000 -0.61126 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.26886 -0.45967
|
|
9 7PX 0.00000 0.00000 -0.86262 0.00000 0.00000
|
|
10 7PY 0.00000 -0.82342 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.62447 3.09785
|
|
12 8PX 0.00000 0.00000 -3.09354 0.00000 0.00000
|
|
13 8PY 0.00000 -3.06523 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -1.54883 3.90804
|
|
15 9PX 0.00000 0.00000 0.23487 0.00000 0.00000
|
|
16 9PY 0.00000 0.23819 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.05636 0.97262
|
|
18 10D 0 0.00000 0.00000 0.00000 0.02441 -0.01404
|
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19 10D+1 0.00000 0.00000 0.06181 0.00000 0.00000
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20 10D-1 0.00000 0.06127 0.00000 0.00000 0.00000
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|
21 10D+2 0.00000 0.00000 0.00000 -0.00099 0.00227
|
|
22 10D-2 -0.00519 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.41527 0.51931
|
|
24 11D+1 0.00000 0.00000 -2.01499 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.98840 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.10494 0.00683
|
|
27 11D-2 1.10813 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.61120 0.25303
|
|
29 12D+1 0.00000 0.00000 -0.89127 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.87096 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.03049 0.00074
|
|
32 12D-2 0.31933 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.12591 0.08878
|
|
34 13F+1 0.00000 0.00000 -0.12977 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.13070 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00322 0.00192
|
|
37 13F-2 -0.02991 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00115 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00131 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -1.27390 -0.24490
|
|
41 14F+1 0.00000 0.00000 -0.55006 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.52725 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.11545 0.00406
|
|
44 14F-2 1.17798 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00369 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.00380 0.00000 0.00000 0.00000
|
|
47 2 O 1S 0.00000 0.00000 0.00000 -0.00817 -0.01795
|
|
48 2S 0.00000 0.00000 0.00000 1.40598 1.22055
|
|
49 3S 0.00000 0.00000 0.00000 0.60377 0.73485
|
|
50 4S 0.00000 0.00000 0.00000 1.62106 -10.30926
|
|
51 5S 0.00000 0.00000 0.00000 -0.21166 -7.47016
|
|
52 6PX 0.00000 0.00000 0.08874 0.00000 0.00000
|
|
53 6PY 0.00000 0.07974 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 -0.23888 0.26541
|
|
55 7PX 0.00000 0.00000 0.24917 0.00000 0.00000
|
|
56 7PY 0.00000 0.23687 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -0.84879 0.17384
|
|
58 8PX 0.00000 0.00000 3.52345 0.00000 0.00000
|
|
59 8PY 0.00000 3.47095 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.17417 8.17249
|
|
61 9PX 0.00000 0.00000 0.01416 0.00000 0.00000
|
|
62 9PY 0.00000 0.01385 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.21720 1.35483
|
|
64 10D 0 0.00000 0.00000 0.00000 -0.02060 0.00941
|
|
65 10D+1 0.00000 0.00000 0.02838 0.00000 0.00000
|
|
66 10D-1 0.00000 0.02722 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00127 0.00094
|
|
68 10D-2 0.00154 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.71717 -1.39123
|
|
70 11D+1 0.00000 0.00000 -1.50078 0.00000 0.00000
|
|
71 11D-1 0.00000 -1.47180 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.07490 -0.00138
|
|
73 11D-2 -0.71890 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.23968 -2.27213
|
|
75 12D+1 0.00000 0.00000 -1.52136 0.00000 0.00000
|
|
76 12D-1 0.00000 -1.51144 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.06498 -0.00414
|
|
78 12D-2 -0.70326 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.09301 0.01565
|
|
80 13F+1 0.00000 0.00000 -0.06775 0.00000 0.00000
|
|
81 13F-1 0.00000 -0.06924 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.01209 -0.00128
|
|
83 13F-2 -0.12834 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
85 13F-3 0.00000 -0.00050 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.84524 0.97062
|
|
87 14F+1 0.00000 0.00000 1.41823 0.00000 0.00000
|
|
88 14F-1 0.00000 1.42340 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 -0.15246 0.00905
|
|
90 14F-2 1.59861 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00425 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00427 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 3.71208 3.72894 4.22287 4.55970 4.56644
|
|
1 1 N 1S 0.00000 0.00000 0.00864 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.71774 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.61226 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.33711 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.89470 0.00000 0.00000
|
|
6 6PX 1.05309 0.00000 0.00000 0.31918 0.00000
|
|
7 6PY 0.00000 1.04088 0.00000 0.00000 0.32673
|
|
8 6PZ 0.00000 0.00000 -0.92355 0.00000 0.00000
|
|
9 7PX -2.47182 0.00000 0.00000 -0.87909 0.00000
|
|
10 7PY 0.00000 -2.48478 0.00000 0.00000 -0.90869
|
|
11 7PZ 0.00000 0.00000 1.02852 0.00000 0.00000
|
|
12 8PX -2.66612 0.00000 0.00000 -1.16169 0.00000
|
|
13 8PY 0.00000 -2.68279 0.00000 0.00000 -1.18325
|
|
14 8PZ 0.00000 0.00000 2.17853 0.00000 0.00000
|
|
15 9PX -0.23931 0.00000 0.00000 -0.18024 0.00000
|
|
16 9PY 0.00000 -0.23760 0.00000 0.00000 -0.18179
|
|
17 9PZ 0.00000 0.00000 0.36850 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.33926 0.00000 0.00000
|
|
19 10D+1 0.01104 0.00000 0.00000 -0.00330 0.00000
|
|
20 10D-1 0.00000 0.00899 0.00000 0.00000 -0.00678
|
|
21 10D+2 0.00000 0.00000 0.00101 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.45814 0.00000 0.00000
|
|
24 11D+1 -1.64325 0.00000 0.00000 -0.94959 0.00000
|
|
25 11D-1 0.00000 -1.65264 0.00000 0.00000 -0.97090
|
|
26 11D+2 0.00000 0.00000 -0.00047 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.82287 0.00000 0.00000
|
|
29 12D+1 -1.38057 0.00000 0.00000 -0.60714 0.00000
|
|
30 12D-1 0.00000 -1.38492 0.00000 0.00000 -0.61658
|
|
31 12D+2 0.00000 0.00000 -0.00102 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.45526 0.00000 0.00000
|
|
34 13F+1 0.05301 0.00000 0.00000 0.59625 0.00000
|
|
35 13F-1 0.00000 0.04582 0.00000 0.00000 0.59039
|
|
36 13F+2 0.00000 0.00000 0.01571 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00641 0.00000 0.00000 -0.02092 0.00000
|
|
39 13F-3 0.00000 -0.00646 0.00000 0.00000 -0.02158
|
|
40 14F 0 0.00000 0.00000 0.51867 0.00000 0.00000
|
|
41 14F+1 -0.70089 0.00000 0.00000 -0.91377 0.00000
|
|
42 14F-1 0.00000 -0.69658 0.00000 0.00000 -0.92069
|
|
43 14F+2 0.00000 0.00000 -0.00656 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00276 0.00000 0.00000 0.00970 0.00000
|
|
46 14F-3 0.00000 0.00276 0.00000 0.00000 0.01000
|
|
47 2 O 1S 0.00000 0.00000 0.03279 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.30895 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.22708 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -3.12413 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -1.17448 0.00000 0.00000
|
|
52 6PX 0.55150 0.00000 0.00000 -0.97735 0.00000
|
|
53 6PY 0.00000 0.55749 0.00000 0.00000 -0.97226
|
|
54 6PZ 0.00000 0.00000 0.44219 0.00000 0.00000
|
|
55 7PX -0.33597 0.00000 0.00000 1.54260 0.00000
|
|
56 7PY 0.00000 -0.34809 0.00000 0.00000 1.55416
|
|
57 7PZ 0.00000 0.00000 -0.05030 0.00000 0.00000
|
|
58 8PX 4.15475 0.00000 0.00000 1.09737 0.00000
|
|
59 8PY 0.00000 4.18315 0.00000 0.00000 1.12909
|
|
60 8PZ 0.00000 0.00000 0.72729 0.00000 0.00000
|
|
61 9PX 0.24890 0.00000 0.00000 0.33224 0.00000
|
|
62 9PY 0.00000 0.24709 0.00000 0.00000 0.33435
|
|
63 9PZ 0.00000 0.00000 -0.04147 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.12798 0.00000 0.00000
|
|
65 10D+1 -0.00495 0.00000 0.00000 -0.13951 0.00000
|
|
66 10D-1 0.00000 -0.00399 0.00000 0.00000 -0.14005
|
|
67 10D+2 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.17057 0.00000 0.00000
|
|
70 11D+1 -1.06806 0.00000 0.00000 -0.44087 0.00000
|
|
71 11D-1 0.00000 -1.08060 0.00000 0.00000 -0.45827
|
|
72 11D+2 0.00000 0.00000 -0.00339 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.30041 0.00000 0.00000
|
|
75 12D+1 -1.91580 0.00000 0.00000 -0.68557 0.00000
|
|
76 12D-1 0.00000 -1.92689 0.00000 0.00000 -0.70129
|
|
77 12D+2 0.00000 0.00000 0.00336 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.12399 0.00000 0.00000
|
|
80 13F+1 0.00406 0.00000 0.00000 -0.03108 0.00000
|
|
81 13F-1 0.00000 0.00159 0.00000 0.00000 -0.03196
|
|
82 13F+2 0.00000 0.00000 -0.00309 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 -0.00138 0.00000 0.00000 0.00147 0.00000
|
|
85 13F-3 0.00000 -0.00140 0.00000 0.00000 0.00147
|
|
86 14F 0 0.00000 0.00000 -0.63187 0.00000 0.00000
|
|
87 14F+1 1.04154 0.00000 0.00000 0.31786 0.00000
|
|
88 14F-1 0.00000 1.05676 0.00000 0.00000 0.33158
|
|
89 14F+2 0.00000 0.00000 0.00390 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00171 0.00000 0.00000 -0.00185 0.00000
|
|
92 14F-3 0.00000 0.00174 0.00000 0.00000 -0.00186
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 4.78889 4.78889 4.81211 4.81212 5.02582
|
|
1 1 N 1S 0.00000 0.00000 0.00838 0.00000 0.34343
|
|
2 2S 0.00000 0.00000 0.01302 0.00000 0.49866
|
|
3 3S 0.00000 0.00000 -0.02066 0.00000 -0.60700
|
|
4 4S 0.00000 0.00000 0.01353 0.00000 -5.57026
|
|
5 5S 0.00000 0.00000 0.00761 0.00000 -0.74357
|
|
6 6PX 0.00000 0.01194 0.00000 0.00000 0.00000
|
|
7 6PY 0.01280 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.01051 0.00000 0.49925
|
|
9 7PX 0.00000 -0.03365 0.00000 0.00000 0.00000
|
|
10 7PY -0.03389 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.02706 0.00000 -2.42814
|
|
12 8PX 0.00000 -0.02746 0.00000 0.00000 0.00000
|
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13 8PY -0.02793 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.02737 0.00000 -3.33171
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15 9PX 0.00000 -0.00519 0.00000 0.00000 0.00000
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16 9PY -0.00525 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 -0.00582 0.00000 -0.33025
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18 10D 0 0.00000 0.00000 -0.03432 0.00000 -0.50090
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19 10D+1 0.00000 -0.00434 0.00000 0.00000 0.00000
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20 10D-1 -0.00433 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.54814 0.00000 -0.21391
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22 10D-2 0.00000 0.00000 0.00000 0.54851 0.00000
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23 11D 0 0.00000 0.00000 0.01676 0.00000 -1.28522
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24 11D+1 0.00000 -0.02269 0.00000 0.00000 0.00000
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25 11D-1 -0.02357 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 -0.29550 0.00000 0.17065
|
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27 11D-2 0.00000 0.00000 0.00000 -0.29572 0.00000
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28 12D 0 0.00000 0.00000 0.00099 0.00000 -1.02999
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29 12D+1 0.00000 -0.01599 0.00000 0.00000 0.00000
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30 12D-1 -0.01650 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.02913 0.00000 -0.05150
|
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32 12D-2 0.00000 0.00000 0.00000 0.02913 0.00000
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33 13F 0 0.00000 0.00000 -0.02186 0.00000 -0.90604
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34 13F+1 0.00000 0.00850 0.00000 0.00000 0.00000
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35 13F-1 0.00872 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 1.00576 0.00000 0.07509
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37 13F-2 0.00000 0.00000 0.00000 1.00652 0.00000
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38 13F+3 0.00000 1.16473 0.00000 0.00000 0.00000
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39 13F-3 1.16472 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.01200 0.00000 -0.10407
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41 14F+1 0.00000 -0.01755 0.00000 0.00000 0.00000
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42 14F-1 -0.01816 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 -0.46664 0.00000 -0.00737
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44 14F-2 0.00000 0.00000 0.00000 -0.46700 0.00000
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45 14F+3 0.00000 -0.52304 0.00000 0.00000 0.00000
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46 14F-3 -0.52304 0.00000 0.00000 0.00000 0.00000
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47 2 O 1S 0.00000 0.00000 -0.00104 0.00000 -0.07610
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48 2S 0.00000 0.00000 0.00730 0.00000 0.60089
|
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49 3S 0.00000 0.00000 0.00011 0.00000 0.31118
|
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50 4S 0.00000 0.00000 -0.02568 0.00000 6.21734
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51 5S 0.00000 0.00000 -0.00489 0.00000 1.00610
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52 6PX 0.00000 -0.01557 0.00000 0.00000 0.00000
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53 6PY -0.01629 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 -0.01318 0.00000 0.38518
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55 7PX 0.00000 0.02661 0.00000 0.00000 0.00000
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56 7PY 0.02711 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 -0.00274 0.00000 -2.43627
|
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58 8PX 0.00000 0.03551 0.00000 0.00000 0.00000
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59 8PY 0.03630 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00439 0.00000 -1.23998
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61 9PX 0.00000 0.00719 0.00000 0.00000 0.00000
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62 9PY 0.00731 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00558 0.00000 0.05488
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64 10D 0 0.00000 0.00000 -0.01153 0.00000 -0.25670
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65 10D+1 0.00000 -0.00305 0.00000 0.00000 0.00000
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66 10D-1 -0.00316 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.01402 0.00000 -0.00209
|
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68 10D-2 0.00000 0.00000 0.00000 0.01398 0.00000
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69 11D 0 0.00000 0.00000 0.02135 0.00000 1.17351
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70 11D+1 0.00000 -0.01415 0.00000 0.00000 0.00000
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71 11D-1 -0.01462 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 -0.11355 0.00000 -0.02877
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73 11D-2 0.00000 0.00000 0.00000 -0.11360 0.00000
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74 12D 0 0.00000 0.00000 -0.01059 0.00000 -0.56999
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75 12D+1 0.00000 -0.02043 0.00000 0.00000 0.00000
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76 12D-1 -0.02109 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.19888 0.00000 0.00040
|
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78 12D-2 0.00000 0.00000 0.00000 0.19903 0.00000
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79 13F 0 0.00000 0.00000 0.00361 0.00000 0.04258
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80 13F+1 0.00000 -0.00171 0.00000 0.00000 0.00000
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81 13F-1 -0.00170 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 -0.24748 0.00000 0.00093
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83 13F-2 0.00000 0.00000 0.00000 -0.24766 0.00000
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84 13F+3 0.00000 0.07020 0.00000 0.00000 0.00000
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85 13F-3 0.07020 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 -0.00044 0.00000 0.02218
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87 14F+1 0.00000 0.01291 0.00000 0.00000 0.00000
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88 14F-1 0.01327 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.21875 0.00000 0.04064
|
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90 14F-2 0.00000 0.00000 0.00000 0.21889 0.00000
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91 14F+3 0.00000 0.00606 0.00000 0.00000 0.00000
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92 14F-3 0.00606 0.00000 0.00000 0.00000 0.00000
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|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 5.02647 5.03184 5.04287 5.04545 5.08765
|
|
1 1 N 1S 0.00000 0.06620 0.00000 0.00000 0.05639
|
|
2 2S 0.00000 0.08842 0.00000 0.00000 0.20386
|
|
3 3S 0.00000 -0.13019 0.00000 0.00000 0.40566
|
|
4 4S 0.00000 -0.91488 0.00000 0.00000 -10.51740
|
|
5 5S 0.00000 -0.11247 0.00000 0.00000 -2.09559
|
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6 6PX 0.00000 0.00000 0.01183 0.00000 0.00000
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|
7 6PY 0.00000 0.00000 0.00000 0.01737 0.00000
|
|
8 6PZ 0.00000 0.07834 0.00000 0.00000 0.75300
|
|
9 7PX 0.00000 0.00000 0.06187 0.00000 0.00000
|
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10 7PY 0.00000 0.00000 0.00000 0.04906 0.00000
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11 7PZ 0.00000 -0.41469 0.00000 0.00000 -2.95599
|
|
12 8PX 0.00000 0.00000 -1.06992 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.00000 -1.08702 0.00000
|
|
14 8PZ 0.00000 -0.53790 0.00000 0.00000 -6.90227
|
|
15 9PX 0.00000 0.00000 0.06568 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.06512 0.00000
|
|
17 9PZ 0.00000 -0.05551 0.00000 0.00000 -0.42781
|
|
18 10D 0 0.00000 -0.10336 0.00000 0.00000 0.75411
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19 10D+1 0.00000 0.00000 1.16063 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 1.16145 0.00000
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21 10D+2 0.00000 1.06052 0.00000 0.00000 0.02320
|
|
22 10D-2 1.08197 0.00000 0.00000 0.00000 0.00000
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|
23 11D 0 0.00000 -0.20353 0.00000 0.00000 -2.86298
|
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24 11D+1 0.00000 0.00000 -1.11513 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 -1.13182 0.00000
|
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26 11D+2 0.00000 -0.86785 0.00000 0.00000 -0.01714
|
|
27 11D-2 -0.88457 0.00000 0.00000 0.00000 0.00000
|
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28 12D 0 0.00000 -0.17098 0.00000 0.00000 -1.74557
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29 12D+1 0.00000 0.00000 -0.27126 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 -0.27823 0.00000
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31 12D+2 0.00000 0.27699 0.00000 0.00000 0.00440
|
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32 12D-2 0.28176 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 -0.16429 0.00000 0.00000 -0.05339
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|
34 13F+1 0.00000 0.00000 0.02345 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.02387 0.00000
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36 13F+2 0.00000 -0.56478 0.00000 0.00000 0.01523
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37 13F-2 -0.56885 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00455 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00444 0.00000
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40 14F 0 0.00000 -0.00916 0.00000 0.00000 -0.90415
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|
41 14F+1 0.00000 0.00000 -0.42394 0.00000 0.00000
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|
42 14F-1 0.00000 0.00000 0.00000 -0.43105 0.00000
|
|
43 14F+2 0.00000 0.11805 0.00000 0.00000 -0.00894
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44 14F-2 0.11732 0.00000 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 -0.00233 0.00000 0.00000
|
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46 14F-3 0.00000 0.00000 0.00000 -0.00228 0.00000
|
|
47 2 O 1S 0.00000 -0.01334 0.00000 0.00000 -0.07018
|
|
48 2S 0.00000 0.09891 0.00000 0.00000 0.61767
|
|
49 3S 0.00000 0.04931 0.00000 0.00000 0.51746
|
|
50 4S 0.00000 1.03084 0.00000 0.00000 11.56205
|
|
51 5S 0.00000 0.15324 0.00000 0.00000 2.77218
|
|
52 6PX 0.00000 0.00000 0.00522 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00271 0.00000
|
|
54 6PZ 0.00000 0.07131 0.00000 0.00000 0.75872
|
|
55 7PX 0.00000 0.00000 0.24026 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.24956 0.00000
|
|
57 7PZ 0.00000 -0.42497 0.00000 0.00000 -3.01758
|
|
58 8PX 0.00000 0.00000 1.06620 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 1.08748 0.00000
|
|
60 8PZ 0.00000 -0.20207 0.00000 0.00000 -2.90383
|
|
61 9PX 0.00000 0.00000 0.00942 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.01100 0.00000
|
|
63 9PZ 0.00000 0.01288 0.00000 0.00000 -0.28509
|
|
64 10D 0 0.00000 -0.04729 0.00000 0.00000 0.10722
|
|
65 10D+1 0.00000 0.00000 -0.03784 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.03716 0.00000
|
|
67 10D+2 0.00000 0.02141 0.00000 0.00000 0.00129
|
|
68 10D-2 0.02144 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.21568 0.00000 0.00000 0.59691
|
|
70 11D+1 0.00000 0.00000 -0.05589 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 -0.06556 0.00000
|
|
72 11D+2 0.00000 0.16710 0.00000 0.00000 0.00035
|
|
73 11D-2 0.16957 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.09847 0.00000 0.00000 -0.22755
|
|
75 12D+1 0.00000 0.00000 -0.47785 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 -0.48779 0.00000
|
|
77 12D+2 0.00000 -0.03725 0.00000 0.00000 0.00323
|
|
78 12D-2 -0.03666 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.01430 0.00000 0.00000 -0.22657
|
|
80 13F+1 0.00000 0.00000 0.38985 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.38853 0.00000
|
|
82 13F+2 0.00000 0.02254 0.00000 0.00000 -0.00731
|
|
83 13F-2 0.02197 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 -0.00107 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 -0.00107 0.00000
|
|
86 14F 0 0.00000 -0.00803 0.00000 0.00000 0.35034
|
|
87 14F+1 0.00000 0.00000 -0.34287 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.33688 0.00000
|
|
89 14F+2 0.00000 -0.24173 0.00000 0.00000 0.00277
|
|
90 14F-2 -0.24509 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00096 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 5.57841 5.68381 5.69051 6.44152 6.44152
|
|
1 1 N 1S 0.22184 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.21339 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.78620 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -1.35605 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.14700 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.52240 0.00000 0.00000 -0.00294
|
|
7 6PY 0.00000 0.00000 -0.51706 -0.00312 0.00000
|
|
8 6PZ -0.18658 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 2.04093 0.00000 0.00000 0.01117
|
|
10 7PY 0.00000 0.00000 2.03558 0.01122 0.00000
|
|
11 7PZ -0.03422 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.49857 0.00000 0.00000 0.00224
|
|
13 8PY 0.00000 0.00000 1.49233 0.00233 0.00000
|
|
14 8PZ -0.61370 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.06144 0.00000 0.00000 -0.00007
|
|
16 9PY 0.00000 0.00000 -0.06233 -0.00009 0.00000
|
|
17 9PZ -0.13668 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.46122 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.27259 0.00000 0.00000 0.00134
|
|
20 10D-1 0.00000 0.00000 -0.27034 0.00129 0.00000
|
|
21 10D+2 -0.00792 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.53410 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 2.10178 0.00000 0.00000 0.01020
|
|
25 11D-1 0.00000 0.00000 2.09705 0.01046 0.00000
|
|
26 11D+2 0.00871 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.48627 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.29537 0.00000 0.00000 -0.00079
|
|
30 12D-1 0.00000 0.00000 0.29175 -0.00073 0.00000
|
|
31 12D+2 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.78481 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 1.13181 0.00000 0.00000 0.00778
|
|
35 13F-1 0.00000 0.00000 1.13457 0.00789 0.00000
|
|
36 13F+2 0.00391 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 0.00257 0.00000 0.00000 -0.10986
|
|
39 13F-3 0.00000 0.00000 0.00256 -0.10986 0.00000
|
|
40 14F 0 -0.30683 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.21661 0.00000 0.00000 0.00101
|
|
42 14F-1 0.00000 0.00000 0.21266 0.00105 0.00000
|
|
43 14F+2 0.00190 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 -0.00160 0.00000 0.00000 0.14984
|
|
46 14F-3 0.00000 0.00000 -0.00161 0.14984 0.00000
|
|
47 2 O 1S -0.03404 0.00000 0.00000 0.00000 0.00000
|
|
48 2S -0.61128 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -0.20266 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 2.01021 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.23453 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.58040 0.00000 0.00000 0.00563
|
|
53 6PY 0.00000 0.00000 0.57501 0.00576 0.00000
|
|
54 6PZ 0.71871 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 -1.48894 0.00000 0.00000 -0.01447
|
|
56 7PY 0.00000 0.00000 -1.48513 -0.01454 0.00000
|
|
57 7PZ -0.53629 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 -1.83910 0.00000 0.00000 -0.00143
|
|
59 8PY 0.00000 0.00000 -1.83107 -0.00159 0.00000
|
|
60 8PZ -0.59767 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 -0.06456 0.00000 0.00000 -0.00055
|
|
62 9PY 0.00000 0.00000 -0.06324 -0.00054 0.00000
|
|
63 9PZ 0.01084 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.15503 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 -0.01024 0.00000 0.00000 0.00257
|
|
66 10D-1 0.00000 0.00000 -0.01058 0.00255 0.00000
|
|
67 10D+2 -0.00122 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.20528 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 1.54559 0.00000 0.00000 0.00822
|
|
71 11D-1 0.00000 0.00000 1.54401 0.00841 0.00000
|
|
72 11D+2 -0.00178 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.31918 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 1.07243 0.00000 0.00000 0.00270
|
|
76 12D-1 0.00000 0.00000 1.06774 0.00285 0.00000
|
|
77 12D+2 -0.00280 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.51444 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.28313 0.00000 0.00000 -0.00195
|
|
81 13F-1 0.00000 0.00000 0.28392 -0.00185 0.00000
|
|
82 13F+2 -0.00975 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 -0.00670 0.00000 0.00000 1.20112
|
|
85 13F-3 0.00000 0.00000 -0.00685 1.20112 0.00000
|
|
86 14F 0 -0.53560 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 -1.14412 0.00000 0.00000 -0.00433
|
|
88 14F-1 0.00000 0.00000 -1.14279 -0.00449 0.00000
|
|
89 14F+2 0.00897 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 0.00339 0.00000 0.00000 -0.60040
|
|
92 14F-3 0.00000 0.00000 0.00346 -0.60040 0.00000
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 6.76272 6.76272 7.00855 7.00860 7.35914
|
|
1 1 N 1S 0.00000 0.00631 0.00000 -0.00132 0.00000
|
|
2 2S 0.00000 0.01032 0.00000 -0.00662 0.00000
|
|
3 3S 0.00000 -0.01211 0.00000 -0.00181 0.00000
|
|
4 4S 0.00000 -0.06875 0.00000 0.00904 0.00000
|
|
5 5S 0.00000 -0.00987 0.00000 -0.00165 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.07751
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.00241 0.00000 -0.00311 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.56857
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.01727 0.00000 0.00555 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.36029
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.04088 0.00000 0.00824 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00733
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.00418 0.00000 -0.00056 0.00000
|
|
18 10D 0 0.00000 -0.01098 0.00000 0.00179 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.32640
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.14518 0.00000 -0.06066 0.00000
|
|
22 10D-2 0.14522 0.00000 -0.06067 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00343 0.00000 0.00622 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.75284
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.32368 0.00000 0.23122 0.00000
|
|
27 11D-2 -0.32372 0.00000 0.23125 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.01439 0.00000 0.00276 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.60078
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.22586 0.00000 -0.07006 0.00000
|
|
32 12D-2 -0.22588 0.00000 -0.07005 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00194 0.00000 0.00549 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.50844
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.39071 0.00000 0.00460 0.00000
|
|
37 13F-2 0.39072 0.00000 0.00456 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.00169 0.00000 0.00009 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.49217
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.47290 0.00000 0.19472 0.00000
|
|
44 14F-2 -0.47293 0.00000 0.19477 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00101
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 O 1S 0.00000 -0.00214 0.00000 0.00251 0.00000
|
|
48 2S 0.00000 -0.00760 0.00000 -0.00109 0.00000
|
|
49 3S 0.00000 0.00096 0.00000 -0.00753 0.00000
|
|
50 4S 0.00000 0.08373 0.00000 -0.00892 0.00000
|
|
51 5S 0.00000 0.01290 0.00000 0.00386 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 -0.00042
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.01016 0.00000 0.00065 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.04624
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 -0.02548 0.00000 0.00726 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 1.71762
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 -0.01900 0.00000 -0.00640 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.07316
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00050 0.00000 -0.00055 0.00000
|
|
64 10D 0 0.00000 0.00329 0.00000 -0.00753 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.99018
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.07776 0.00000 1.21688 0.00000
|
|
68 10D-2 0.07784 0.00000 1.21690 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00991 0.00000 0.00353 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.83197
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 -0.01032 0.00000 -0.92978 0.00000
|
|
73 11D-2 -0.01037 0.00000 -0.92981 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.00301 0.00000 0.00388 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.63334
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.41578 0.00000 0.24491 0.00000
|
|
78 12D-2 0.41583 0.00000 0.24488 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.01032 0.00000 0.00184 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.77757
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 1.23213 0.00000 -0.09902 0.00000
|
|
83 13F-2 1.23224 0.00000 -0.09912 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00409
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00423 0.00000 -0.00396 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.66212
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 -0.82951 0.00000 0.20071 0.00000
|
|
90 14F-2 -0.82958 0.00000 0.20078 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00211
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 7.36741 7.45564 7.46527 7.47126 7.76759
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.31746 0.08068
|
|
2 2S 0.00000 0.00000 0.00000 0.33938 0.64387
|
|
3 3S 0.00000 0.00000 0.00000 -0.64072 0.36880
|
|
4 4S 0.00000 0.00000 0.00000 -3.05961 -0.68854
|
|
5 5S 0.00000 0.00000 0.00000 -0.58835 0.16001
|
|
6 6PX 0.00000 -0.22558 0.00000 0.00000 0.00000
|
|
7 6PY 0.08415 0.00000 -0.22263 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.35753 0.32742
|
|
9 7PX 0.00000 1.11069 0.00000 0.00000 0.00000
|
|
10 7PY -0.60453 0.00000 1.09470 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.78230 -0.18415
|
|
12 8PX 0.00000 0.29428 0.00000 0.00000 0.00000
|
|
13 8PY -1.36969 0.00000 0.25535 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -1.75505 -0.46842
|
|
15 9PX 0.00000 -0.11987 0.00000 0.00000 0.00000
|
|
16 9PY 0.01072 0.00000 -0.11973 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.25068 0.11621
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.74359 -0.19905
|
|
19 10D+1 0.00000 0.36354 0.00000 0.00000 0.00000
|
|
20 10D-1 0.31408 0.00000 0.37314 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00232 -0.00079
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.06516 -0.27737
|
|
24 11D+1 0.00000 1.07359 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.78673 0.00000 1.05204 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00416 0.00275
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.53659 -0.10524
|
|
29 12D+1 0.00000 0.06073 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.60298 0.00000 0.04324 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00225 0.00020
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.07930 -0.56945
|
|
34 13F+1 0.00000 0.68383 0.00000 0.00000 0.00000
|
|
35 13F-1 0.48789 0.00000 0.69974 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.00352 -0.00148
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00129 0.00000 0.00031 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.17290 0.18564
|
|
41 14F+1 0.00000 0.26993 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.50106 0.00000 0.25504 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00486 0.00288
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00099 0.00000 -0.00022 0.00000 0.00000
|
|
47 2 O 1S 0.00000 0.00000 0.00000 -0.11105 -0.25565
|
|
48 2S 0.00000 0.00000 0.00000 -0.49069 -0.27654
|
|
49 3S 0.00000 0.00000 0.00000 -0.04779 0.65046
|
|
50 4S 0.00000 0.00000 0.00000 3.78246 0.48573
|
|
51 5S 0.00000 0.00000 0.00000 0.81094 -0.25770
|
|
52 6PX 0.00000 0.36195 0.00000 0.00000 0.00000
|
|
53 6PY -0.01255 0.00000 0.36066 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.42452 -0.22440
|
|
55 7PX 0.00000 -1.05414 0.00000 0.00000 0.00000
|
|
56 7PY 0.08038 0.00000 -1.05181 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -1.09016 -0.17436
|
|
58 8PX 0.00000 -0.62489 0.00000 0.00000 0.00000
|
|
59 8PY 1.73744 0.00000 -0.57587 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 -1.14549 0.47223
|
|
61 9PX 0.00000 0.17901 0.00000 0.00000 0.00000
|
|
62 9PY 0.06801 0.00000 0.18123 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.05377 -0.07640
|
|
64 10D 0 0.00000 0.00000 0.00000 -0.10206 1.22617
|
|
65 10D+1 0.00000 -0.80774 0.00000 0.00000 0.00000
|
|
66 10D-1 1.01407 0.00000 -0.77744 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 -0.00033 0.00788
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.84731 -0.97932
|
|
70 11D+1 0.00000 1.68282 0.00000 0.00000 0.00000
|
|
71 11D-1 -0.88504 0.00000 1.65910 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 -0.00027 -0.00646
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.27697 -0.08318
|
|
75 12D+1 0.00000 -0.09391 0.00000 0.00000 0.00000
|
|
76 12D-1 -0.63112 0.00000 -0.11196 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 -0.00429 0.00027
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -1.26101 -0.18186
|
|
80 13F+1 0.00000 -1.00797 0.00000 0.00000 0.00000
|
|
81 13F-1 -0.74713 0.00000 -1.03104 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 -0.01306 -0.00396
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 -0.00159 0.00000 0.00000 0.00000
|
|
85 13F-3 -0.00399 0.00000 -0.00168 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.54448 0.45797
|
|
87 14F+1 0.00000 -0.07725 0.00000 0.00000 0.00000
|
|
88 14F-1 0.66540 0.00000 -0.05811 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00895 0.00362
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00206 0.00000 0.00073 0.00000 0.00000
|
|
91 92
|
|
V V
|
|
Eigenvalues -- 13.18105 15.58345
|
|
1 1 N 1S -1.81092 -0.61607
|
|
2 2S -8.31637 -2.64072
|
|
3 3S 1.68768 1.44158
|
|
4 4S -11.40780 -0.03456
|
|
5 5S -3.96922 0.36804
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.16887 0.49586
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ -5.02589 -3.66424
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ -3.61940 -1.04346
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ -0.62572 0.06313
|
|
18 10D 0 -0.75556 -0.46579
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 0.00043 0.00011
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 -0.68542 -2.65548
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 -0.00016 -0.00009
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.37940 -0.31180
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000
|
|
31 12D+2 -0.00010 -0.00011
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 -0.41697 -0.77197
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000
|
|
36 13F+2 -0.00012 -0.00005
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000
|
|
40 14F 0 0.62604 -0.79407
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 -0.00006 -0.00008
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000
|
|
47 2 O 1S -0.67836 1.72056
|
|
48 2S -2.79987 6.72767
|
|
49 3S 0.35534 -2.57092
|
|
50 4S 13.48077 -0.12834
|
|
51 5S 7.29265 -0.98392
|
|
52 6PX 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000
|
|
54 6PZ 0.56805 0.54425
|
|
55 7PX 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000
|
|
57 7PZ -2.38401 -4.05635
|
|
58 8PX 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000
|
|
60 8PZ -10.38028 1.46677
|
|
61 9PX 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ -1.53306 0.34111
|
|
64 10D 0 -0.24206 0.33786
|
|
65 10D+1 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000
|
|
67 10D+2 0.00006 -0.00032
|
|
68 10D-2 0.00000 0.00000
|
|
69 11D 0 2.64197 1.26031
|
|
70 11D+1 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000
|
|
72 11D+2 0.00022 0.00003
|
|
73 11D-2 0.00000 0.00000
|
|
74 12D 0 3.32697 -1.02169
|
|
75 12D+1 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000
|
|
77 12D+2 -0.00002 0.00018
|
|
78 12D-2 0.00000 0.00000
|
|
79 13F 0 -0.22402 -0.46553
|
|
80 13F+1 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000
|
|
82 13F+2 0.00036 0.00001
|
|
83 13F-2 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000
|
|
86 14F 0 -1.29709 0.18736
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000
|
|
89 14F+2 -0.00036 -0.00012
|
|
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 N 1S 1.00159
|
|
2 2S -0.12257 0.29167
|
|
3 3S 0.01003 0.07887 0.02329
|
|
4 4S -0.08206 0.21899 0.05993 0.20950
|
|
5 5S -0.00801 0.01996 0.00542 0.01814 0.00168
|
|
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 0.01534 -0.04151 -0.01160 -0.08775 -0.00714
|
|
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 0.01378 -0.05083 -0.01442 -0.10583 -0.00871
|
|
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 0.00728 -0.02308 -0.00640 -0.03665 -0.00342
|
|
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 -0.00047 0.00151 0.00042 0.00159 0.00013
|
|
18 10D 0 -0.00039 0.00139 0.00035 -0.00455 -0.00029
|
|
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 -0.00007 -0.00025 -0.00008 -0.00031 -0.00002
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00207 0.00184 0.00040 -0.00456 -0.00027
|
|
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 -0.00038 -0.00011 -0.00055 -0.00003
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00090 0.00269 0.00076 0.00401 0.00024
|
|
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 0.00031 -0.00081 -0.00022 -0.00071 -0.00005
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00086 0.00193 0.00051 -0.00063 -0.00002
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|
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 0.00001 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 N 1S 1.00159
|
|
2 2S -0.12257 0.29167
|
|
3 3S 0.01003 0.07887 0.02329
|
|
4 4S -0.08206 0.21899 0.05993 0.20950
|
|
5 5S -0.00801 0.01996 0.00542 0.01814 0.00168
|
|
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 0.01534 -0.04151 -0.01160 -0.08775 -0.00714
|
|
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 0.01378 -0.05083 -0.01442 -0.10583 -0.00871
|
|
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 0.00728 -0.02308 -0.00640 -0.03665 -0.00342
|
|
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 -0.00047 0.00151 0.00042 0.00159 0.00013
|
|
18 10D 0 -0.00039 0.00139 0.00035 -0.00455 -0.00029
|
|
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 -0.00007 -0.00025 -0.00008 -0.00031 -0.00002
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00207 0.00184 0.00040 -0.00456 -0.00027
|
|
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 -0.00038 -0.00011 -0.00055 -0.00003
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00090 0.00269 0.00076 0.00401 0.00024
|
|
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 0.00031 -0.00081 -0.00022 -0.00071 -0.00005
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00086 0.00193 0.00051 -0.00063 -0.00002
|
|
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 0.00003 -0.00007 -0.00002 -0.00038 -0.00003
|
|
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 -0.00031 0.00024 0.00006 0.00111 0.00009
|
|
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 -0.00009 0.00019 0.00005 0.00003 0.00001
|
|
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 O 1S 0.00334 -0.00019 -0.00002 0.01541 -0.00056
|
|
48 2S -0.00322 -0.00589 -0.00271 -0.04762 0.00149
|
|
49 3S -0.00014 -0.00367 -0.00132 -0.01385 0.00038
|
|
50 4S 0.02646 -0.07194 -0.02017 -0.06497 -0.00178
|
|
51 5S 0.00868 -0.02132 -0.00576 -0.00991 -0.00087
|
|
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 0.01921 -0.04406 -0.01179 0.01902 0.00228
|
|
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 0.02139 -0.05007 -0.01340 0.02681 0.00306
|
|
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 -0.00180 0.00494 0.00137 0.03290 0.00357
|
|
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 -0.00194 0.00476 0.00127 0.00209 0.00028
|
|
64 10D 0 -0.00153 0.00368 0.00098 -0.00082 -0.00004
|
|
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 -0.00004 0.00014 0.00004 0.00008 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00306 0.00656 0.00173 -0.00139 -0.00005
|
|
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 -0.00026 0.00073 0.00020 0.00041 0.00004
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00123 -0.00200 -0.00051 -0.00081 -0.00018
|
|
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 -0.00031 0.00087 0.00024 0.00075 0.00006
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00086 -0.00140 -0.00036 0.00085 0.00004
|
|
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 0.00010 -0.00024 -0.00007 0.00001 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 0.00058 -0.00074 -0.00019 -0.00024 -0.00002
|
|
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 0.00011 -0.00031 -0.00008 -0.00012 -0.00002
|
|
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 0.03320
|
|
7 6PY 0.00000 0.02784
|
|
8 6PZ 0.00000 0.00000 0.07825
|
|
9 7PX 0.04472 0.00000 0.00000 0.06023
|
|
10 7PY 0.00000 0.03615 0.00000 0.00000 0.04692
|
|
11 7PZ 0.00000 0.00000 0.09400 0.00000 0.00000
|
|
12 8PX 0.02087 0.00000 0.00000 0.02811 0.00000
|
|
13 8PY 0.00000 0.01237 0.00000 0.00000 0.01605
|
|
14 8PZ 0.00000 0.00000 0.02926 0.00000 0.00000
|
|
15 9PX 0.00030 0.00000 0.00000 0.00040 0.00000
|
|
16 9PY 0.00000 -0.00099 0.00000 0.00000 -0.00129
|
|
17 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00681 0.00000 0.00000
|
|
19 10D+1 0.00343 0.00000 0.00000 0.00462 0.00000
|
|
20 10D-1 0.00000 0.00284 0.00000 0.00000 0.00368
|
|
21 10D+2 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00714 0.00000 0.00000
|
|
24 11D+1 0.00701 0.00000 0.00000 0.00944 0.00000
|
|
25 11D-1 0.00000 0.00502 0.00000 0.00000 0.00651
|
|
26 11D+2 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00260 0.00000 0.00000
|
|
29 12D+1 -0.00056 0.00000 0.00000 -0.00076 0.00000
|
|
30 12D-1 0.00000 -0.00159 0.00000 0.00000 -0.00206
|
|
31 12D+2 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00236 0.00000 0.00000
|
|
34 13F+1 0.00142 0.00000 0.00000 0.00191 0.00000
|
|
35 13F-1 0.00000 0.00128 0.00000 0.00000 0.00167
|
|
36 13F+2 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00021 0.00000 0.00000 0.00029 0.00000
|
|
39 13F-3 0.00000 0.00017 0.00000 0.00000 0.00023
|
|
40 14F 0 0.00000 0.00000 -0.00125 0.00000 0.00000
|
|
41 14F+1 0.00047 0.00000 0.00000 0.00064 0.00000
|
|
42 14F-1 0.00000 0.00030 0.00000 0.00000 0.00039
|
|
43 14F+2 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00026 0.00000 0.00000 0.00035 0.00000
|
|
46 14F-3 0.00000 0.00020 0.00000 0.00000 0.00026
|
|
47 2 O 1S 0.00000 0.00000 -0.01589 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.03809 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00947 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.01042 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.00521 0.00000 0.00000
|
|
52 6PX 0.05111 0.00000 0.00000 0.06884 0.00000
|
|
53 6PY 0.00000 0.05220 0.00000 0.00000 0.06777
|
|
54 6PZ 0.00000 0.00000 -0.06499 0.00000 0.00000
|
|
55 7PX 0.06635 0.00000 0.00000 0.08937 0.00000
|
|
56 7PY 0.00000 0.06652 0.00000 0.00000 0.08636
|
|
57 7PZ 0.00000 0.00000 -0.08075 0.00000 0.00000
|
|
58 8PX 0.04561 0.00000 0.00000 0.06143 0.00000
|
|
59 8PY 0.00000 0.04425 0.00000 0.00000 0.05745
|
|
60 8PZ 0.00000 0.00000 -0.04154 0.00000 0.00000
|
|
61 9PX 0.00268 0.00000 0.00000 0.00361 0.00000
|
|
62 9PY 0.00000 0.00301 0.00000 0.00000 0.00391
|
|
63 9PZ 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00412 0.00000 0.00000
|
|
65 10D+1 -0.00223 0.00000 0.00000 -0.00300 0.00000
|
|
66 10D-1 0.00000 -0.00174 0.00000 0.00000 -0.00226
|
|
67 10D+2 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00721 0.00000 0.00000
|
|
70 11D+1 -0.00610 0.00000 0.00000 -0.00822 0.00000
|
|
71 11D-1 0.00000 -0.00431 0.00000 0.00000 -0.00559
|
|
72 11D+2 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
75 12D+1 -0.00390 0.00000 0.00000 -0.00526 0.00000
|
|
76 12D-1 0.00000 -0.00224 0.00000 0.00000 -0.00291
|
|
77 12D+2 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00221 0.00000 0.00000
|
|
80 13F+1 0.00123 0.00000 0.00000 0.00166 0.00000
|
|
81 13F-1 0.00000 0.00112 0.00000 0.00000 0.00145
|
|
82 13F+2 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00018 0.00000 0.00000 0.00024 0.00000
|
|
85 13F-3 0.00000 0.00018 0.00000 0.00000 0.00023
|
|
86 14F 0 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
87 14F+1 0.00072 0.00000 0.00000 0.00097 0.00000
|
|
88 14F-1 0.00000 0.00048 0.00000 0.00000 0.00062
|
|
89 14F+2 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00025 0.00000 0.00000 0.00034 0.00000
|
|
92 14F-3 0.00000 0.00022 0.00000 0.00000 0.00029
|
|
11 12 13 14 15
|
|
11 7PZ 0.11305
|
|
12 8PX 0.00000 0.01311
|
|
13 8PY 0.00000 0.00000 0.00549
|
|
14 8PZ 0.03554 0.00000 0.00000 0.01255
|
|
15 9PX 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00044 0.00000 0.00000
|
|
17 9PZ -0.00094 0.00000 0.00000 -0.00031 0.00000
|
|
18 10D 0 0.00812 0.00000 0.00000 0.00224 0.00000
|
|
19 10D+1 0.00000 0.00215 0.00000 0.00000 0.00003
|
|
20 10D-1 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
21 10D+2 0.00023 0.00000 0.00000 0.00007 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00852 0.00000 0.00000 0.00232 0.00000
|
|
24 11D+1 0.00000 0.00441 0.00000 0.00000 0.00006
|
|
25 11D-1 0.00000 0.00000 0.00223 0.00000 0.00000
|
|
26 11D+2 0.00041 0.00000 0.00000 0.00009 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00304 0.00000 0.00000 -0.00066 0.00000
|
|
29 12D+1 0.00000 -0.00035 0.00000 0.00000 -0.00001
|
|
30 12D-1 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
31 12D+2 0.00025 0.00000 0.00000 0.00006 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00281 0.00000 0.00000 0.00076 0.00000
|
|
34 13F+1 0.00000 0.00089 0.00000 0.00000 0.00001
|
|
35 13F-1 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
36 13F+2 0.00050 0.00000 0.00000 0.00014 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
40 14F 0 -0.00150 0.00000 0.00000 -0.00048 0.00000
|
|
41 14F+1 0.00000 0.00030 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
43 14F+2 0.00012 0.00000 0.00000 0.00002 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
47 2 O 1S -0.01577 0.00000 0.00000 0.00126 0.00000
|
|
48 2S 0.04082 0.00000 0.00000 -0.00562 0.00000
|
|
49 3S 0.01006 0.00000 0.00000 -0.00203 0.00000
|
|
50 4S 0.00903 0.00000 0.00000 -0.00917 0.00000
|
|
51 5S -0.00629 0.00000 0.00000 -0.00175 0.00000
|
|
52 6PX 0.00000 0.03212 0.00000 0.00000 0.00046
|
|
53 6PY 0.00000 0.00000 0.02319 0.00000 0.00000
|
|
54 6PZ -0.07906 0.00000 0.00000 -0.02713 0.00000
|
|
55 7PX 0.00000 0.04170 0.00000 0.00000 0.00060
|
|
56 7PY 0.00000 0.00000 0.02955 0.00000 0.00000
|
|
57 7PZ -0.09817 0.00000 0.00000 -0.03357 0.00000
|
|
58 8PX 0.00000 0.02866 0.00000 0.00000 0.00041
|
|
59 8PY 0.00000 0.00000 0.01965 0.00000 0.00000
|
|
60 8PZ -0.05079 0.00000 0.00000 -0.01885 0.00000
|
|
61 9PX 0.00000 0.00169 0.00000 0.00000 0.00002
|
|
62 9PY 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
63 9PZ 0.00112 0.00000 0.00000 -0.00002 0.00000
|
|
64 10D 0 0.00495 0.00000 0.00000 0.00145 0.00000
|
|
65 10D+1 0.00000 -0.00140 0.00000 0.00000 -0.00002
|
|
66 10D-1 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
67 10D+2 0.00004 0.00000 0.00000 0.00002 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00864 0.00000 0.00000 0.00248 0.00000
|
|
70 11D+1 0.00000 -0.00383 0.00000 0.00000 -0.00005
|
|
71 11D-1 0.00000 0.00000 -0.00191 0.00000 0.00000
|
|
72 11D+2 0.00010 0.00000 0.00000 0.00002 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00020 0.00000 0.00000 0.00034 0.00000
|
|
75 12D+1 0.00000 -0.00245 0.00000 0.00000 -0.00004
|
|
76 12D-1 0.00000 0.00000 -0.00099 0.00000 0.00000
|
|
77 12D+2 -0.00025 0.00000 0.00000 -0.00007 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00264 0.00000 0.00000 -0.00073 0.00000
|
|
80 13F+1 0.00000 0.00077 0.00000 0.00000 0.00001
|
|
81 13F-1 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
82 13F+2 -0.00026 0.00000 0.00000 -0.00008 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
86 14F 0 -0.00039 0.00000 0.00000 -0.00013 0.00000
|
|
87 14F+1 0.00000 0.00045 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
89 14F+2 -0.00011 0.00000 0.00000 -0.00001 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00004
|
|
17 9PZ 0.00000 0.00001
|
|
18 10D 0 0.00000 -0.00005 0.00070
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00035
|
|
20 10D-1 -0.00010 0.00000 0.00000 0.00000 0.00029
|
|
21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00005 0.00075 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00072 0.00000
|
|
25 11D-1 -0.00018 0.00000 0.00000 0.00000 0.00051
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80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
81 13F-1 -0.00017 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 -0.00002
|
|
85 13F-3 -0.00003 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 -0.00008
|
|
88 14F-1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00001 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 -0.00003
|
|
92 14F-3 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00018
|
|
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 0.00009
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
81 13F-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00001 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 0.00001
|
|
85 13F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
88 14F-1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00001 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 0.00001
|
|
92 14F-3 -0.00002 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00001
|
|
87 14F+1 0.00000 0.00002
|
|
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 0.00001 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 N 1S 2.00317
|
|
2 2S -0.02515 0.58335
|
|
3 3S 0.01052 0.11962 0.04658
|
|
4 4S -0.02419 0.36429 0.06328 0.41899
|
|
5 5S -0.00104 0.01921 0.00278 0.02886 0.00337
|
|
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 O 1S 0.00000 -0.00001 0.00000 0.00162 -0.00004
|
|
48 2S -0.00013 -0.00314 -0.00064 -0.03638 0.00093
|
|
49 3S 0.00000 -0.00092 -0.00008 -0.00567 0.00012
|
|
50 4S 0.00322 -0.06139 -0.00961 -0.07890 -0.00202
|
|
51 5S 0.00095 -0.01746 -0.00252 -0.01343 -0.00147
|
|
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 -0.00004 0.00921 0.00089 -0.00268 -0.00008
|
|
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 -0.00248 0.03740 0.00673 -0.01434 -0.00050
|
|
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 0.00044 -0.00602 -0.00116 -0.03778 -0.00182
|
|
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 -0.00345 -0.00052 -0.00217 -0.00025
|
|
64 10D 0 -0.00001 0.00060 0.00012 -0.00004 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 -0.00077 0.00445 0.00130 -0.00036 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 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 0.00034 -0.00195 -0.00043 -0.00049 -0.00002
|
|
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 -0.00007 0.00024 0.00011 -0.00002 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 -0.00023 0.00037 0.00016 0.00003 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 0.06639
|
|
7 6PY 0.00000 0.17369
|
|
8 6PZ 0.00000 0.00000 0.15650
|
|
9 7PX 0.05451 0.00000 0.00000 0.12047
|
|
10 7PY 0.00000 0.14035 0.00000 0.00000 0.30539
|
|
11 7PZ 0.00000 0.00000 0.11459 0.00000 0.00000
|
|
12 8PX 0.00907 0.00000 0.00000 0.03751 0.00000
|
|
13 8PY 0.00000 0.03184 0.00000 0.00000 0.13028
|
|
14 8PZ 0.00000 0.00000 0.01271 0.00000 0.00000
|
|
15 9PX 0.00003 0.00000 0.00000 0.00018 0.00000
|
|
16 9PY 0.00000 0.00088 0.00000 0.00000 0.00495
|
|
17 9PZ 0.00000 0.00000 -0.00008 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 O 1S 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00945 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00245 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
52 6PX 0.00063 0.00000 0.00000 0.00805 0.00000
|
|
53 6PY 0.00000 0.00017 0.00000 0.00000 0.00189
|
|
54 6PZ 0.00000 0.00000 0.00678 0.00000 0.00000
|
|
55 7PX 0.00817 0.00000 0.00000 0.03990 0.00000
|
|
56 7PY 0.00000 0.00214 0.00000 0.00000 0.00919
|
|
57 7PZ 0.00000 0.00000 0.03855 0.00000 0.00000
|
|
58 8PX 0.00995 0.00000 0.00000 0.04499 0.00000
|
|
59 8PY 0.00000 -0.00047 0.00000 0.00000 -0.00343
|
|
60 8PZ 0.00000 0.00000 0.00738 0.00000 0.00000
|
|
61 9PX 0.00027 0.00000 0.00000 0.00151 0.00000
|
|
62 9PY 0.00000 -0.00086 0.00000 0.00000 -0.00478
|
|
63 9PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00074 0.00000 0.00000
|
|
65 10D+1 0.00009 0.00000 0.00000 0.00051 0.00000
|
|
66 10D-1 0.00000 0.00011 0.00000 0.00000 0.00061
|
|
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 0.00379 0.00000 0.00000
|
|
70 11D+1 0.00219 0.00000 0.00000 0.00643 0.00000
|
|
71 11D-1 0.00000 0.00261 0.00000 0.00000 0.00749
|
|
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 0.00001 0.00000 0.00000
|
|
75 12D+1 0.00154 0.00000 0.00000 0.00560 0.00000
|
|
76 12D-1 0.00000 0.00127 0.00000 0.00000 0.00450
|
|
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 0.00090 0.00000 0.00000
|
|
80 13F+1 0.00026 0.00000 0.00000 0.00051 0.00000
|
|
81 13F-1 0.00000 0.00035 0.00000 0.00000 0.00065
|
|
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 0.00006 0.00000 0.00000
|
|
87 14F+1 0.00047 0.00000 0.00000 0.00092 0.00000
|
|
88 14F-1 0.00000 0.00065 0.00000 0.00000 0.00125
|
|
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 0.22611
|
|
12 8PX 0.00000 0.02623
|
|
13 8PY 0.00000 0.00000 0.13677
|
|
14 8PZ 0.04743 0.00000 0.00000 0.02510
|
|
15 9PX 0.00000 0.00024 0.00000 0.00000 0.00001
|
|
16 9PY 0.00000 0.00000 0.01157 0.00000 0.00000
|
|
17 9PZ -0.00042 0.00000 0.00000 -0.00038 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
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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
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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
|
|
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 O 1S -0.00215 0.00000 0.00000 0.00024 0.00000
|
|
48 2S 0.03459 0.00000 0.00000 -0.00616 0.00000
|
|
49 3S 0.00532 0.00000 0.00000 -0.00138 0.00000
|
|
50 4S 0.00701 0.00000 0.00000 -0.01174 0.00000
|
|
51 5S -0.00181 0.00000 0.00000 -0.00130 0.00000
|
|
52 6PX 0.00000 0.00487 0.00000 0.00000 0.00003
|
|
53 6PY 0.00000 0.00000 -0.00252 0.00000 0.00000
|
|
54 6PZ 0.03024 0.00000 0.00000 0.00215 0.00000
|
|
55 7PX 0.00000 0.02406 0.00000 0.00000 0.00016
|
|
56 7PY 0.00000 0.00000 -0.01221 0.00000 0.00000
|
|
57 7PZ 0.08585 0.00000 0.00000 0.00611 0.00000
|
|
58 8PX 0.00000 0.03596 0.00000 0.00000 0.00036
|
|
59 8PY 0.00000 0.00000 -0.03545 0.00000 0.00000
|
|
60 8PZ 0.01718 0.00000 0.00000 -0.00227 0.00000
|
|
61 9PX 0.00000 0.00195 0.00000 0.00000 0.00004
|
|
62 9PY 0.00000 0.00000 -0.01214 0.00000 0.00000
|
|
63 9PZ 0.00023 0.00000 0.00000 -0.00001 0.00000
|
|
64 10D 0 0.00109 0.00000 0.00000 -0.00003 0.00000
|
|
65 10D+1 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00014 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 0.00321 0.00000 0.00000 -0.00047 0.00000
|
|
70 11D+1 0.00000 0.00179 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00232 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
|
|
71 72 73 74 75
|
|
71 11D-1 0.00163
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00024
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00092
|
|
76 12D-1 0.00048 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 0.00000 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 0.00000
|
|
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 0.00000 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 0.00039
|
|
77 12D+2 0.00000 0.00001
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00017
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
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 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
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 0.00003 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 0.00001
|
|
87 14F+1 0.00000 0.00003
|
|
88 14F-1 0.00000 0.00000 0.00003
|
|
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 N 1S 1.96473 0.98236 0.98236 0.00000
|
|
2 2S 1.01925 0.50963 0.50963 0.00000
|
|
3 3S 0.23714 0.11857 0.11857 0.00000
|
|
4 4S 0.66063 0.33031 0.33031 0.00000
|
|
5 5S 0.04803 0.02402 0.02402 0.00000
|
|
6 6PX 0.15357 0.07678 0.07678 0.00000
|
|
7 6PY 0.35274 0.28931 0.06343 0.22589
|
|
8 6PZ 0.35416 0.17708 0.17708 0.00000
|
|
9 7PX 0.32109 0.16054 0.16054 0.00000
|
|
10 7PY 0.59834 0.46942 0.12892 0.34050
|
|
11 7PZ 0.56873 0.28437 0.28437 0.00000
|
|
12 8PX 0.14472 0.07236 0.07236 0.00000
|
|
13 8PY 0.25315 0.21008 0.04308 0.16700
|
|
14 8PZ 0.06971 0.03486 0.03486 0.00000
|
|
15 9PX 0.00106 0.00053 0.00053 0.00000
|
|
16 9PY 0.00599 0.00776 -0.00177 0.00953
|
|
17 9PZ -0.00149 -0.00075 -0.00075 0.00000
|
|
18 10D 0 0.00931 0.00466 0.00466 0.00000
|
|
19 10D+1 0.00482 0.00241 0.00241 0.00000
|
|
20 10D-1 0.00456 0.00244 0.00212 0.00032
|
|
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 0.01405 0.00703 0.00703 0.00000
|
|
24 11D+1 0.02876 0.01438 0.01438 0.00000
|
|
25 11D-1 0.02953 0.01802 0.01151 0.00651
|
|
26 11D+2 0.00001 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00850 -0.00425 -0.00425 0.00000
|
|
29 12D+1 -0.00219 -0.00110 -0.00110 0.00000
|
|
30 12D-1 -0.00237 0.00116 -0.00353 0.00470
|
|
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 0.00287 0.00144 0.00144 0.00000
|
|
34 13F+1 0.00261 0.00131 0.00131 0.00000
|
|
35 13F-1 0.00324 0.00186 0.00138 0.00048
|
|
36 13F+2 0.00001 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00001 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00076 0.00038 0.00038 0.00000
|
|
41 14F+1 0.00178 0.00089 0.00089 0.00000
|
|
42 14F-1 0.00428 0.00361 0.00067 0.00294
|
|
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 0.00001 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00001 0.00000 0.00000 0.00000
|
|
47 2 O 1S 1.96257 0.98129 0.98129 0.00000
|
|
48 2S 1.03036 0.51518 0.51518 0.00000
|
|
49 3S 0.24442 0.12221 0.12221 0.00000
|
|
50 4S 0.60472 0.30236 0.30236 0.00000
|
|
51 5S -0.01280 -0.00640 -0.00640 0.00000
|
|
52 6PX 0.32728 0.16364 0.16364 0.00000
|
|
53 6PY 0.48654 0.28877 0.19777 0.09100
|
|
54 6PZ 0.40207 0.20104 0.20104 0.00000
|
|
55 7PX 0.59672 0.29836 0.29836 0.00000
|
|
56 7PY 0.79698 0.45546 0.34152 0.11395
|
|
57 7PZ 0.66988 0.33494 0.33494 0.00000
|
|
58 8PX 0.37629 0.18815 0.18815 0.00000
|
|
59 8PY 0.42736 0.22870 0.19866 0.03005
|
|
60 8PZ 0.14867 0.07434 0.07434 0.00000
|
|
61 9PX 0.01148 0.00574 0.00574 0.00000
|
|
62 9PY 0.00971 0.00300 0.00671 -0.00371
|
|
63 9PZ -0.00675 -0.00338 -0.00338 0.00000
|
|
64 10D 0 0.00404 0.00202 0.00202 0.00000
|
|
65 10D+1 0.00173 0.00087 0.00087 0.00000
|
|
66 10D-1 0.00161 0.00101 0.00061 0.00040
|
|
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 0.01391 0.00696 0.00696 0.00000
|
|
70 11D+1 0.01546 0.00773 0.00773 0.00000
|
|
71 11D-1 0.01563 0.01073 0.00489 0.00584
|
|
72 11D+2 0.00001 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00255 -0.00128 -0.00128 0.00000
|
|
75 12D+1 0.01204 0.00602 0.00602 0.00000
|
|
76 12D-1 0.00913 0.00610 0.00302 0.00308
|
|
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 0.00170 0.00085 0.00085 0.00000
|
|
80 13F+1 0.00110 0.00055 0.00055 0.00000
|
|
81 13F-1 0.00131 0.00082 0.00048 0.00034
|
|
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 0.00033 0.00016 0.00016 0.00000
|
|
87 14F+1 0.00165 0.00083 0.00083 0.00000
|
|
88 14F-1 0.00223 0.00171 0.00052 0.00119
|
|
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 0.00001 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00001 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 6.615816 0.229309
|
|
2 O 0.229309 7.925565
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 0.960043 -0.202180
|
|
2 O -0.202180 0.444318
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 0.154875 0.757862
|
|
2 O -0.154875 0.242138
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.154875 0.757862
|
|
2 O -0.154875 0.242138
|
|
Electronic spatial extent (au): <R**2>= 41.2481
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.2896 Tot= 0.2896
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -9.7189 YY= -10.7104 ZZ= -11.2851
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.8526 YY= -0.1389 ZZ= -0.7136
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4501 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.2876 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.6501 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -7.5728 YYYY= -8.7736 ZZZZ= -30.7252 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.7231 XXZZ= -5.9414 YYZZ= -6.9797
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.574115810010D+01 E-N=-3.567266092247D+02 KE= 1.290378882961D+02
|
|
Symmetry A1 KE= 1.184097647183D+02
|
|
Symmetry A2 KE= 3.684674434483D-36
|
|
Symmetry B1 KE= 3.924808212541D+00
|
|
Symmetry B2 KE= 6.703315365236D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.703334 29.195245
|
|
2 O -15.738294 22.137119
|
|
3 O -1.615580 2.811056
|
|
4 O -0.965697 2.811066
|
|
5 O -0.777873 2.250395
|
|
6 O -0.702501 2.137044
|
|
7 O -0.658944 1.962404
|
|
8 O -0.412920 2.429228
|
|
9 V 0.069279 1.348037
|
|
10 V 0.084773 0.162326
|
|
11 V 0.117904 0.235231
|
|
12 V 0.124836 0.200807
|
|
13 V 0.136722 0.560622
|
|
14 V 0.185464 0.241245
|
|
15 V 0.193967 0.276425
|
|
16 V 0.204477 0.615492
|
|
17 V 0.317368 0.613217
|
|
18 V 0.434817 0.514852
|
|
19 V 0.434892 0.514611
|
|
20 V 0.504442 0.866837
|
|
21 V 0.547133 0.694358
|
|
22 V 0.552622 0.740923
|
|
23 V 0.633092 1.842997
|
|
24 V 0.667141 1.220086
|
|
25 V 0.682931 1.253242
|
|
26 V 0.691860 1.024010
|
|
27 V 0.743246 0.821459
|
|
28 V 0.743376 0.823791
|
|
29 V 0.824937 1.310095
|
|
30 V 0.851334 1.546398
|
|
31 V 0.878365 2.683664
|
|
32 V 1.045310 2.675402
|
|
33 V 1.183846 2.016786
|
|
34 V 1.197376 2.068202
|
|
35 V 1.406948 2.294960
|
|
36 V 1.449435 1.574007
|
|
37 V 1.449436 1.574012
|
|
38 V 1.454595 1.940767
|
|
39 V 1.455452 1.946862
|
|
40 V 1.582688 1.955638
|
|
41 V 1.590373 1.958654
|
|
42 V 1.648686 1.815896
|
|
43 V 1.648887 1.804056
|
|
44 V 1.684889 2.325067
|
|
45 V 1.908947 2.937333
|
|
46 V 1.939575 2.433681
|
|
47 V 1.939810 2.422746
|
|
48 V 2.149182 2.288459
|
|
49 V 2.149182 2.288456
|
|
50 V 2.197063 2.708574
|
|
51 V 2.197170 2.708673
|
|
52 V 2.431448 3.272113
|
|
53 V 2.507965 2.985187
|
|
54 V 2.507973 2.993723
|
|
55 V 2.680079 2.970443
|
|
56 V 2.680538 2.955041
|
|
57 V 2.699357 4.432081
|
|
58 V 2.718674 4.487914
|
|
59 V 2.761871 4.534116
|
|
60 V 3.311031 6.266713
|
|
61 V 3.712077 7.412115
|
|
62 V 3.728941 7.358260
|
|
63 V 4.222868 7.630525
|
|
64 V 4.559701 8.286228
|
|
65 V 4.566440 8.242618
|
|
66 V 4.788891 5.595280
|
|
67 V 4.788891 5.595145
|
|
68 V 4.812109 5.900377
|
|
69 V 4.812124 5.897471
|
|
70 V 5.025816 8.535661
|
|
71 V 5.026472 6.670260
|
|
72 V 5.031835 6.729672
|
|
73 V 5.042866 6.793398
|
|
74 V 5.045447 6.790700
|
|
75 V 5.087645 8.657555
|
|
76 V 5.578412 8.714106
|
|
77 V 5.683815 7.661021
|
|
78 V 5.690509 7.632963
|
|
79 V 6.441521 7.459225
|
|
80 V 6.441521 7.459219
|
|
81 V 6.762720 7.845133
|
|
82 V 6.762723 7.845859
|
|
83 V 7.008551 9.658978
|
|
84 V 7.008596 9.659144
|
|
85 V 7.359137 9.582956
|
|
86 V 7.367405 9.618878
|
|
87 V 7.455639 9.392499
|
|
88 V 7.465273 9.350365
|
|
89 V 7.471258 10.622909
|
|
90 V 7.767587 11.535226
|
|
91 V 13.181055 32.650979
|
|
92 V 15.583451 39.879146
|
|
Total kinetic energy from orbitals= 1.314671158059D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -1.021834 2.021372 -0.999538
|
|
2 Atom -0.664151 1.229896 -0.565745
|
|
--------------------------------------------------------
|
|
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 -1.0218 -39.410 -14.062 -13.146 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb -0.9995 -38.550 -13.756 -12.859 0.0000 0.0000 1.0000
|
|
Bcc 2.0214 77.960 27.818 26.005 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.6642 48.057 17.148 16.030 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb -0.5657 40.937 14.607 13.655 0.0000 0.0000 1.0000
|
|
Bcc 1.2299 -88.994 -31.755 -29.685 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 9.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\N1O1(2)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\N\O,1,1.1512
|
|
2729\\Version=ES64L-G09RevD.01\HF=-129.2905402\MP2=-129.7081317\MP3=-1
|
|
29.6982523\PUHF=-129.2905402\PMP2-0=-129.7081317\MP4SDQ=-129.7095519\C
|
|
CSD=-129.7062758\CCSD(T)=-129.7262326\RMSD=5.325e-09\PG=C*V [C*(N1O1)]
|
|
\\@
|
|
|
|
|
|
DISAPPOINTMENT IS THE NURSE OF WISDOM.
|
|
SIR BOYLE ROCHE
|
|
Job cpu time: 0 days 3 hours 8 minutes 6.9 seconds.
|
|
File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 08:46:11 2019.
|