2021 lines
122 KiB
Plaintext
2021 lines
122 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=F.inp
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Output=F.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10218.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10219.
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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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3-Apr-2019
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******************************************
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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 Wed Apr 3 23:35:27 2019, MaxMem= 0 cpu: 0.1
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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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F
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NAtoms= 1 NQM= 1 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
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IAtWgt= 19
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AtmWgt= 18.9984033
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.6288670
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AtZNuc= 9.0000000
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Leave Link 101 at Wed Apr 3 23:35:27 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry F(2)
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Framework group OH[O(F)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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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 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Apr 3 23:35:27 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: 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: 3 primitive shells out of 30 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1950000000D+05 0.5190024441D-03
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0.2923000000D+04 0.4015781354D-02
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0.6645000000D+03 0.2067746110D-01
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0.1875000000D+03 0.8086901703D-01
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0.6062000000D+02 0.2358075463D+00
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0.2142000000D+02 0.4425823060D+00
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0.7950000000D+01 0.3569628672D+00
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Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.6645000000D+03 -0.3735980873D-04
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0.1875000000D+03 -0.1277472297D-02
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0.6062000000D+02 -0.1082201399D-01
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0.2142000000D+02 -0.7004820894D-01
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0.7950000000D+01 -0.1697466078D+00
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0.8815000000D+00 0.1073026608D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2257000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.3041000000D+00 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.9158000000D-01 0.1000000000D+01
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Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.4388000000D+02 0.4190462069D-01
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0.9926000000D+01 0.2626978417D+00
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0.2930000000D+01 0.7977593735D+00
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Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.9132000000D+00 0.1000000000D+01
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Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.2672000000D+00 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.7361000000D-01 0.1000000000D+01
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Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.3107000000D+01 0.1000000000D+01
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Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.8550000000D+00 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
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0.2920000000D+00 0.1000000000D+01
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Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
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0.1917000000D+01 0.1000000000D+01
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Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
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0.7240000000D+00 0.1000000000D+01
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There are 14 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 11 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 8 symmetry adapted basis functions of B1U symmetry.
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There are 8 symmetry adapted basis functions of B2U symmetry.
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There are 8 symmetry adapted basis functions of B3U symmetry.
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46 basis functions, 72 primitive gaussians, 55 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Wed Apr 3 23:35:27 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 46 RedAO= T EigKep= 9.85D-02 NBF= 11 3 3 3 2 8 8 8
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
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Leave Link 302 at Wed Apr 3 23:35:28 2019, MaxMem= 33554432 cpu: 0.3
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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 Wed Apr 3 23:35:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+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= -99.2640883720857
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
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(EG) (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A)
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(T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A)
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(?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
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Leave Link 401 at Wed Apr 3 23:35:28 2019, MaxMem= 33554432 cpu: 0.3
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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=2573764.
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IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
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LenX= 33365414 LenY= 33361948
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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= 1081 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -99.3867264496358
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DIIS: error= 7.80D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -99.3867264496358 IErMin= 1 ErrMin= 7.80D-02
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ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 8.74D-02
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IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-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= 0.465 Goal= None Shift= 0.000
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GapD= 0.465 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.11D-03 MaxDP=4.63D-02 OVMax= 9.87D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.3999477244551 Delta-E= -0.013221274819 Rises=F Damp=F
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DIIS: error= 1.68D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -99.3999477244551 IErMin= 2 ErrMin= 1.68D-02
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ErrMax= 1.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 8.74D-02
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IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01
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Coeff-Com: 0.354D-01 0.965D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.294D-01 0.971D+00
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Gap= 0.413 Goal= None Shift= 0.000
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RMSDP=1.32D-03 MaxDP=3.89D-02 DE=-1.32D-02 OVMax= 7.11D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4009277905406 Delta-E= -0.000980066086 Rises=F Damp=F
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DIIS: error= 1.32D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -99.4009277905406 IErMin= 3 ErrMin= 1.32D-02
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ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.47D-03
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IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01
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Coeff-Com: -0.238D-01 0.389D+00 0.635D+00
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Coeff-En: 0.000D+00 0.394D+00 0.606D+00
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Coeff: -0.206D-01 0.390D+00 0.631D+00
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Gap= 0.432 Goal= None Shift= 0.000
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RMSDP=6.94D-04 MaxDP=2.09D-02 DE=-9.80D-04 OVMax= 3.66D-02
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4020710867368 Delta-E= -0.001143296196 Rises=F Damp=F
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DIIS: error= 1.26D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -99.4020710867368 IErMin= 4 ErrMin= 1.26D-03
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ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.45D-03
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IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
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Coeff-Com: -0.616D-02 0.734D-01 0.155D+00 0.778D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.609D-02 0.724D-01 0.153D+00 0.780D+00
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Gap= 0.431 Goal= None Shift= 0.000
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RMSDP=9.86D-05 MaxDP=2.82D-03 DE=-1.14D-03 OVMax= 4.39D-03
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Cycle 5 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4020825797270 Delta-E= -0.000011492990 Rises=F Damp=F
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DIIS: error= 2.03D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -99.4020825797270 IErMin= 5 ErrMin= 2.03D-04
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ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 1.11D-05
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IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
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Coeff-Com: 0.157D-02-0.275D-01-0.466D-01 0.550D-01 0.102D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.821D-01 0.918D+00
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Coeff: 0.157D-02-0.274D-01-0.465D-01 0.551D-01 0.102D+01
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Gap= 0.431 Goal= None Shift= 0.000
|
|
RMSDP=1.86D-05 MaxDP=5.20D-04 DE=-1.15D-05 OVMax= 8.57D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4020831291722 Delta-E= -0.000000549445 Rises=F Damp=F
|
|
DIIS: error= 4.43D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -99.4020831291722 IErMin= 6 ErrMin= 4.43D-05
|
|
ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 4.80D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.140D-03-0.109D-02-0.317D-02-0.329D-01 0.421D-01 0.995D+00
|
|
Coeff: 0.140D-03-0.109D-02-0.317D-02-0.329D-01 0.421D-01 0.995D+00
|
|
Gap= 0.431 Goal= None Shift= 0.000
|
|
RMSDP=2.14D-06 MaxDP=5.95D-05 DE=-5.49D-07 OVMax= 9.32D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4020831378549 Delta-E= -0.000000008683 Rises=F Damp=F
|
|
DIIS: error= 2.09D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -99.4020831378549 IErMin= 7 ErrMin= 2.09D-06
|
|
ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 1.05D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.101D-04 0.188D-03 0.138D-03 0.702D-03-0.634D-03-0.720D-01
|
|
Coeff-Com: 0.107D+01
|
|
Coeff: -0.101D-04 0.188D-03 0.138D-03 0.702D-03-0.634D-03-0.720D-01
|
|
Coeff: 0.107D+01
|
|
Gap= 0.431 Goal= None Shift= 0.000
|
|
RMSDP=1.20D-07 MaxDP=2.20D-06 DE=-8.68D-09 OVMax= 2.61D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4020831378953 Delta-E= -0.000000000040 Rises=F Damp=F
|
|
DIIS: error= 1.19D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -99.4020831378953 IErMin= 8 ErrMin= 1.19D-07
|
|
ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 8.00D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.664D-06-0.253D-04 0.184D-05 0.210D-04-0.750D-03 0.900D-02
|
|
Coeff-Com: -0.250D+00 0.124D+01
|
|
Coeff: 0.664D-06-0.253D-04 0.184D-05 0.210D-04-0.750D-03 0.900D-02
|
|
Coeff: -0.250D+00 0.124D+01
|
|
Gap= 0.431 Goal= None Shift= 0.000
|
|
RMSDP=1.79D-08 MaxDP=2.28D-07 DE=-4.03D-11 OVMax= 4.09D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4020831378959 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.12D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -99.4020831378959 IErMin= 9 ErrMin= 1.12D-08
|
|
ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-15 BMatP= 3.45D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.247D-07 0.113D-05-0.261D-05-0.909D-05 0.121D-03-0.562D-03
|
|
Coeff-Com: 0.176D-01-0.118D+00 0.110D+01
|
|
Coeff: 0.247D-07 0.113D-05-0.261D-05-0.909D-05 0.121D-03-0.562D-03
|
|
Coeff: 0.176D-01-0.118D+00 0.110D+01
|
|
Gap= 0.431 Goal= None Shift= 0.000
|
|
RMSDP=9.80D-10 MaxDP=1.10D-08 DE=-5.97D-13 OVMax= 1.71D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -99.4020831379 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.98D-09 -V/T= 2.0003
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.936819665847D+01 PE=-2.385864894044D+02 EE= 3.981620960801D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Wed Apr 3 23:35:29 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+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 9.15D-05
|
|
Largest core mixing into a valence orbital is 1.43D-05
|
|
Largest valence mixing into a core orbital is 1.08D-04
|
|
Largest core mixing into a valence orbital is 3.09D-05
|
|
Range of M.O.s used for correlation: 2 46
|
|
NBasis= 46 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 45 NOA= 4 NOB= 3 NVA= 41 NVB= 42
|
|
Singles contribution to E2= -0.3497479050D-02
|
|
Leave Link 801 at Wed Apr 3 23:35:30 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33296025
|
|
LASXX= 21445 LTotXX= 21445 LenRXX= 21445
|
|
LTotAB= 23654 MaxLAS= 277200 LenRXY= 277200
|
|
NonZer= 303660 LenScr= 786432 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1085077
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 33296025
|
|
LASXX= 16350 LTotXX= 16350 LenRXX= 207900
|
|
LTotAB= 14898 MaxLAS= 207900 LenRXY= 14898
|
|
NonZer= 227745 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 943694
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(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 = 0.5536504940D-02 E2= -0.3385936699D-01
|
|
alpha-beta T2 = 0.2489968366D-01 E2= -0.1568534103D+00
|
|
beta-beta T2 = 0.2776087233D-02 E2= -0.1611047086D-01
|
|
ANorm= 0.1016927979D+01
|
|
E2 = -0.2103207272D+00 EUMP2 = -0.99612403865126D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.99402083138D+02 E(PMP2)= -0.99612403865D+02
|
|
Leave Link 804 at Wed Apr 3 23:35:32 2019, MaxMem= 33554432 cpu: 1.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 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=2533663.
|
|
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= 1081 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= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.12254772D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.3153746D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2080286525
|
|
E3= -0.99416114D-02 EROMP3= -0.99622345477D+02
|
|
E4(SDQ)= -0.89651026D-03 ROMP4(SDQ)= -0.99623241987D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20800247 E(Corr)= -99.610085610
|
|
NORM(A)= 0.10164418D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.8491380D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2098274651
|
|
DE(Corr)= -0.21777464 E(CORR)= -99.619857782 Delta=-9.77D-03
|
|
NORM(A)= 0.10167395D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.5862655D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2128299571
|
|
DE(Corr)= -0.21826833 E(CORR)= -99.620351469 Delta=-4.94D-04
|
|
NORM(A)= 0.10174206D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.8314495D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2292030677
|
|
DE(Corr)= -0.21897950 E(CORR)= -99.621062640 Delta=-7.11D-04
|
|
NORM(A)= 0.10227338D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.3970687D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2206904619
|
|
DE(Corr)= -0.22335636 E(CORR)= -99.625439497 Delta=-4.38D-03
|
|
NORM(A)= 0.10196945D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.6293506D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2212783631
|
|
DE(Corr)= -0.22110907 E(CORR)= -99.623192205 Delta= 2.25D-03
|
|
NORM(A)= 0.10199083D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.9921268D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2212742514
|
|
DE(Corr)= -0.22127645 E(CORR)= -99.623359586 Delta=-1.67D-04
|
|
NORM(A)= 0.10199055D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.4251146D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2212747871
|
|
DE(Corr)= -0.22127521 E(CORR)= -99.623358347 Delta= 1.24D-06
|
|
NORM(A)= 0.10199043D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.0154702D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2212749088
|
|
DE(Corr)= -0.22127468 E(CORR)= -99.623357815 Delta= 5.32D-07
|
|
NORM(A)= 0.10199044D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3295578D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2212749486
|
|
DE(Corr)= -0.22127487 E(CORR)= -99.623358003 Delta=-1.88D-07
|
|
NORM(A)= 0.10199045D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.3931465D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2212749156
|
|
DE(Corr)= -0.22127490 E(CORR)= -99.623358041 Delta=-3.74D-08
|
|
NORM(A)= 0.10199045D+01
|
|
CI/CC converged in 11 iterations to DelEn=-3.74D-08 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.33D-02
|
|
Time for triples= 88.17 seconds.
|
|
T4(CCSD)= -0.45699192D-02
|
|
T5(CCSD)= 0.14966033D-03
|
|
CCSD(T)= -0.99627778299D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Apr 3 23:39:58 2019, MaxMem= 33554432 cpu: 93.5
|
|
(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 (A1G) (A1G) (?A) (?A) (?A)
|
|
Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G)
|
|
(?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (EG) (T2G)
|
|
(?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U)
|
|
(T1U) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (T2G)
|
|
(T2G) (T2G) (T2G) (T2G) (T2G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -26.40975 -1.66546 -0.83468 -0.72931 -0.72931
|
|
Alpha virt. eigenvalues -- 0.18633 0.19426 0.19621 0.19621 0.84676
|
|
Alpha virt. eigenvalues -- 0.85367 0.85367 0.87222 0.87222 1.06237
|
|
Alpha virt. eigenvalues -- 1.11000 1.11000 1.59666 2.74436 2.76342
|
|
Alpha virt. eigenvalues -- 2.76342 2.81524 2.81524 2.85653 2.86194
|
|
Alpha virt. eigenvalues -- 2.86194 2.87820 2.87820 2.90488 2.90488
|
|
Alpha virt. eigenvalues -- 5.06579 5.15071 5.15071 8.68246 8.69298
|
|
Alpha virt. eigenvalues -- 8.69298 8.72461 8.72461 8.77681 8.77681
|
|
Alpha virt. eigenvalues -- 9.12061 9.14696 9.14696 9.22291 9.22291
|
|
Alpha virt. eigenvalues -- 10.43098
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -26.40975 -1.66546 -0.83468 -0.72931 -0.72931
|
|
1 1 F 1S 0.97683 -0.22649 0.00000 0.00000 0.00000
|
|
2 2S -0.00815 0.56660 0.00000 0.00000 0.00000
|
|
3 3S 0.04335 0.17176 0.00000 0.00000 0.00000
|
|
4 4S 0.00333 0.36249 0.00000 0.00000 0.00000
|
|
5 5S -0.00079 0.00613 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.39463 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.40691
|
|
8 6PZ 0.00000 0.00000 0.39463 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.48599 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.50607
|
|
11 7PZ 0.00000 0.00000 0.48599 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.32907 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.29664
|
|
14 8PZ 0.00000 0.00000 0.32907 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.02296 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00797
|
|
17 9PZ 0.00000 0.00000 0.02296 0.00000 0.00000
|
|
18 10D 0 0.00008 0.00033 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 0.00014 0.00057 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00010 0.00043 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 0.00017 0.00075 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00001 0.00151 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 -0.00002 0.00262 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 -0.00134 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00055 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00362
|
|
36 13F+2 0.00000 0.00000 -0.00172 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 -0.00211 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00467
|
|
40 14F 0 0.00000 0.00000 -0.00135 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.00055 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00313
|
|
43 14F+2 0.00000 0.00000 -0.00175 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 -0.00214 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00404
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.18633 0.19426 0.19621 0.19621 0.84676
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.07362 0.00137
|
|
2 2S 0.00000 0.00000 0.00000 -0.04998 0.01792
|
|
3 3S 0.00000 0.00000 0.00000 -0.05193 0.00269
|
|
4 4S 0.00000 0.00000 0.00000 -0.86868 -0.04467
|
|
5 5S 0.00000 0.00000 0.00000 1.49825 0.02966
|
|
6 6PX 0.00000 -0.09866 0.00000 0.00000 0.00000
|
|
7 6PY -0.08658 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.09866 0.00000 0.00000
|
|
9 7PX 0.00000 -0.06194 0.00000 0.00000 0.00000
|
|
10 7PY -0.05129 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.06194 0.00000 0.00000
|
|
12 8PX 0.00000 -0.36282 0.00000 0.00000 0.00000
|
|
13 8PY -0.35030 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.36282 0.00000 0.00000
|
|
15 9PX 0.00000 1.16835 0.00000 0.00000 0.00000
|
|
16 9PY 1.16731 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 1.16835 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00022 0.02050
|
|
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 0.00037 0.03550
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00214 -0.06098
|
|
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 0.00370 -0.10561
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.00658 0.53321
|
|
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 -0.01139 0.92354
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00023 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00063 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00087 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00082 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.00033 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00040 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00042 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V V (T2G)--V V
|
|
Eigenvalues -- 0.85367 0.85367 0.87222 0.87222 1.06237
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.24530
|
|
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 -0.75317
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.54714
|
|
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 -0.63304
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.03624 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.04184 0.00000
|
|
20 10D-1 0.00000 0.04123 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.02092 0.00000 0.00000
|
|
22 10D-2 0.04123 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.10791 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.12461 0.00000
|
|
25 11D-1 0.00000 -0.12286 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.06230 0.00000 0.00000
|
|
27 11D-2 -0.12286 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.92487 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 1.06794 0.00000
|
|
30 12D-1 0.00000 1.06704 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.53397 0.00000 0.00000
|
|
32 12D-2 1.06704 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 0.00275
|
|
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 0.00356
|
|
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 -0.00547
|
|
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 -0.00706
|
|
16 17 18 19 20
|
|
V V V (EG)--V (T2G)--V
|
|
Eigenvalues -- 1.11000 1.11000 1.59666 2.74436 2.76342
|
|
1 1 F 1S 0.00000 0.00000 0.03016 -0.00315 0.00000
|
|
2 2S 0.00000 0.00000 -1.52193 -0.01359 0.00000
|
|
3 3S 0.00000 0.00000 -0.33704 0.00483 0.00000
|
|
4 4S 0.00000 0.00000 2.58730 0.01563 0.00000
|
|
5 5S 0.00000 0.00000 -1.04139 -0.00922 0.00000
|
|
6 6PX -0.25898 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.25898 0.00000 0.00000 0.00000
|
|
9 7PX -0.76485 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.76485 0.00000 0.00000 0.00000
|
|
12 8PX 1.53621 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 1.53621 0.00000 0.00000 0.00000
|
|
15 9PX -0.63086 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.63086 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00274 0.00316 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 0.00474 0.00548 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00628
|
|
23 11D 0 0.00000 0.00000 -0.00464 0.63162 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 -0.00803 1.09400 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.26325
|
|
28 12D 0 0.00000 0.00000 0.00879 -0.35341 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 0.01522 -0.61213 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.70632
|
|
33 13F 0 0.00000 0.00228 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00093 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 0.00295 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00361 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 -0.00456 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00186 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 -0.00588 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00721 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T2G)--V (EG)--V (T2G)--V V V
|
|
Eigenvalues -- 2.76342 2.81524 2.81524 2.85653 2.86194
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00501
|
|
7 6PY 0.00000 0.00000 0.00000 0.00790 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00902
|
|
10 7PY 0.00000 0.00000 0.00000 -0.00872 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.01295
|
|
13 8PY 0.00000 0.00000 0.00000 0.01669 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00450
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00537 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00546 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00631 0.00000 0.00000
|
|
20 10D-1 0.00628 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00315 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.09390 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 1.26313 0.00000 0.00000
|
|
25 11D-1 1.26325 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.63157 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.61073 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.70521 0.00000 0.00000
|
|
30 12D-1 -0.70632 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.35260 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 -0.03871
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.09469 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 -0.14991
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.12225 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 0.27122
|
|
42 14F-1 0.00000 0.00000 0.00000 0.66428 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 1.05044
|
|
46 14F-3 0.00000 0.00000 0.00000 0.85758 0.00000
|
|
26 27 28 29 30
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 2.86194 2.87820 2.87820 2.90488 2.90488
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00501 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 -0.00902 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 0.01295 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 -0.00450 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 -0.09481 0.00000 0.00000 -0.12363 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.15142
|
|
35 13F-1 0.00000 -0.12288 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.12240 0.00000 0.00000 0.09577 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.15543 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.03910
|
|
39 13F-3 0.00000 0.09518 0.00000 0.00000 0.00000
|
|
40 14F 0 0.66436 0.00000 0.00000 0.85832 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.05122
|
|
42 14F-1 0.00000 0.85795 0.00000 0.00000 0.00000
|
|
43 14F+2 0.85768 0.00000 0.00000 -0.66485 0.00000
|
|
44 14F-2 0.00000 0.00000 1.08523 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.27142
|
|
46 14F-3 0.00000 -0.66456 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(T1U)--V (T1U)--V (T1U)--V V V
|
|
Eigenvalues -- 5.06579 5.15071 5.15071 8.68246 8.69298
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -1.22536 0.00000 0.00000 0.00000
|
|
7 6PY -1.22506 0.00000 0.00000 -0.00163 0.00000
|
|
8 6PZ 0.00000 0.00000 -1.22536 0.00000 -0.00244
|
|
9 7PX 0.00000 1.51480 0.00000 0.00000 0.00000
|
|
10 7PY 1.51445 0.00000 0.00000 0.01093 0.00000
|
|
11 7PZ 0.00000 0.00000 1.51480 0.00000 0.00778
|
|
12 8PX 0.00000 -0.79596 0.00000 0.00000 0.00000
|
|
13 8PY -0.79308 0.00000 0.00000 -0.00540 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.79596 0.00000 -0.00516
|
|
15 9PX 0.00000 0.24546 0.00000 0.00000 0.00000
|
|
16 9PY 0.24574 0.00000 0.00000 0.00180 0.00000
|
|
17 9PZ 0.00000 0.00000 0.24546 0.00000 0.00145
|
|
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 -0.00286 0.00000 0.75841
|
|
34 13F+1 0.00000 -0.00117 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00342 0.00000 0.00000 0.75841 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00369 0.00000 0.97910
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00452 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00441 0.00000 0.00000 0.97910 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00402 0.00000 -0.37785
|
|
41 14F+1 0.00000 0.00164 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00486 0.00000 0.00000 -0.37796 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00519 0.00000 -0.48780
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00635 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00628 0.00000 0.00000 -0.48795 0.00000
|
|
36 37 38 39 40
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 8.69298 8.72461 8.72461 8.77681 8.77681
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.00244 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 0.00778 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 -0.00516 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 0.00145 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 0.97896 0.00000
|
|
34 13F+1 0.30962 0.00000 0.00000 0.00000 1.19897
|
|
35 13F-1 0.00000 0.97905 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.75830 0.00000
|
|
37 13F-2 0.00000 0.00000 1.23841 0.00000 0.00000
|
|
38 13F+3 1.19914 0.00000 0.00000 0.00000 -0.30957
|
|
39 13F-3 0.00000 -0.75837 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.48675 0.00000
|
|
41 14F+1 -0.15426 0.00000 0.00000 0.00000 -0.59614
|
|
42 14F-1 0.00000 -0.48741 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.37703 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.61653 0.00000 0.00000
|
|
45 14F+3 -0.59743 0.00000 0.00000 0.00000 0.15392
|
|
46 14F-3 0.00000 0.37754 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 9.12061 9.14696 9.14696 9.22291 9.22291
|
|
1 1 F 1S 0.01498 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.04456 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.02837 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.03430 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.01045 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.60047 0.00000 0.00000 1.04010 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.20101
|
|
20 10D-1 0.00000 1.20103 0.00000 0.00000 0.00000
|
|
21 10D+2 1.04004 0.00000 0.00000 -0.60050 0.00000
|
|
22 10D-2 0.00000 0.00000 1.20103 0.00000 0.00000
|
|
23 11D 0 -0.41288 0.00000 0.00000 -0.71508 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.82570
|
|
25 11D-1 0.00000 -0.82578 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.71512 0.00000 0.00000 0.41285 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.82578 0.00000 0.00000
|
|
28 12D 0 0.15850 0.00000 0.00000 0.27392 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.31630
|
|
30 12D-1 0.00000 0.31686 0.00000 0.00000 0.00000
|
|
31 12D+2 0.27453 0.00000 0.00000 -0.15815 0.00000
|
|
32 12D-2 0.00000 0.00000 0.31686 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
|
|
46
|
|
(T2G)--V
|
|
Eigenvalues -- 10.43098
|
|
1 1 F 1S 1.26917
|
|
2 2S 3.21572
|
|
3 3S -2.48464
|
|
4 4S -2.01165
|
|
5 5S 0.60283
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000
|
|
8 6PZ 0.00000
|
|
9 7PX 0.00000
|
|
10 7PY 0.00000
|
|
11 7PZ 0.00000
|
|
12 8PX 0.00000
|
|
13 8PY 0.00000
|
|
14 8PZ 0.00000
|
|
15 9PX 0.00000
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000
|
|
18 10D 0 -0.00718
|
|
19 10D+1 0.00000
|
|
20 10D-1 0.00000
|
|
21 10D+2 -0.01244
|
|
22 10D-2 0.00000
|
|
23 11D 0 0.00649
|
|
24 11D+1 0.00000
|
|
25 11D-1 0.00000
|
|
26 11D+2 0.01125
|
|
27 11D-2 0.00000
|
|
28 12D 0 -0.00287
|
|
29 12D+1 0.00000
|
|
30 12D-1 0.00000
|
|
31 12D+2 -0.00497
|
|
32 12D-2 0.00000
|
|
33 13F 0 0.00000
|
|
34 13F+1 0.00000
|
|
35 13F-1 0.00000
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000
|
|
38 13F+3 0.00000
|
|
39 13F-3 0.00000
|
|
40 14F 0 0.00000
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000
|
|
43 14F+2 0.00000
|
|
44 14F-2 0.00000
|
|
45 14F+3 0.00000
|
|
46 14F-3 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00550
|
|
2 2S -0.13629 0.32110
|
|
3 3S 0.00344 0.09697 0.03138
|
|
4 4S -0.07885 0.20536 0.06240 0.13141
|
|
5 5S -0.00216 0.00348 0.00102 0.00222 0.00004
|
|
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 0.00019 0.00006 0.00012 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 0.00032 0.00010 0.00021 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00024 0.00008 0.00016 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 0.00042 0.00014 0.00027 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00035 0.00086 0.00026 0.00055 0.00001
|
|
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 -0.00061 0.00148 0.00045 0.00095 0.00002
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 0.15574
|
|
7 6PY 0.00000 0.16558
|
|
8 6PZ 0.00000 0.00000 0.15574
|
|
9 7PX 0.19179 0.00000 0.00000 0.23618
|
|
10 7PY 0.00000 0.20593 0.00000 0.00000 0.25611
|
|
11 7PZ 0.00000 0.00000 0.19179 0.00000 0.00000
|
|
12 8PX 0.12986 0.00000 0.00000 0.15992 0.00000
|
|
13 8PY 0.00000 0.12071 0.00000 0.00000 0.15012
|
|
14 8PZ 0.00000 0.00000 0.12986 0.00000 0.00000
|
|
15 9PX 0.00906 0.00000 0.00000 0.01116 0.00000
|
|
16 9PY 0.00000 0.00324 0.00000 0.00000 0.00403
|
|
17 9PZ 0.00000 0.00000 0.00906 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 -0.00053 0.00000 0.00000
|
|
34 13F+1 -0.00022 0.00000 0.00000 -0.00027 0.00000
|
|
35 13F-1 0.00000 -0.00147 0.00000 0.00000 -0.00183
|
|
36 13F+2 0.00000 0.00000 -0.00068 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00083 0.00000 0.00000 -0.00103 0.00000
|
|
39 13F-3 0.00000 -0.00190 0.00000 0.00000 -0.00236
|
|
40 14F 0 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
41 14F+1 -0.00022 0.00000 0.00000 -0.00027 0.00000
|
|
42 14F-1 0.00000 -0.00127 0.00000 0.00000 -0.00158
|
|
43 14F+2 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00084 0.00000 0.00000 -0.00104 0.00000
|
|
46 14F-3 0.00000 -0.00164 0.00000 0.00000 -0.00204
|
|
11 12 13 14 15
|
|
11 7PZ 0.23618
|
|
12 8PX 0.00000 0.10829
|
|
13 8PY 0.00000 0.00000 0.08800
|
|
14 8PZ 0.15992 0.00000 0.00000 0.10829
|
|
15 9PX 0.00000 0.00755 0.00000 0.00000 0.00053
|
|
16 9PY 0.00000 0.00000 0.00237 0.00000 0.00000
|
|
17 9PZ 0.01116 0.00000 0.00000 0.00755 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 -0.00065 0.00000 0.00000 -0.00044 0.00000
|
|
34 13F+1 0.00000 -0.00018 0.00000 0.00000 -0.00001
|
|
35 13F-1 0.00000 0.00000 -0.00107 0.00000 0.00000
|
|
36 13F+2 -0.00084 0.00000 0.00000 -0.00057 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00070 0.00000 0.00000 -0.00005
|
|
39 13F-3 0.00000 0.00000 -0.00138 0.00000 0.00000
|
|
40 14F 0 -0.00066 0.00000 0.00000 -0.00044 0.00000
|
|
41 14F+1 0.00000 -0.00018 0.00000 0.00000 -0.00001
|
|
42 14F-1 0.00000 0.00000 -0.00093 0.00000 0.00000
|
|
43 14F+2 -0.00085 0.00000 0.00000 -0.00057 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00070 0.00000 0.00000 -0.00005
|
|
46 14F-3 0.00000 0.00000 -0.00120 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00006
|
|
17 9PZ 0.00000 0.00053
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 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 -0.00003 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 -0.00003 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 -0.00004 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.00003 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 -0.00004 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 -0.00003 0.00000 0.00000 0.00000 0.00000
|
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21 22 23 24 25
|
|
21 10D+2 0.00000
|
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22 10D-2 0.00000 0.00000
|
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23 11D 0 0.00000 0.00000 0.00000
|
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24 11D+1 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
|
26 11D+2 0.00000
|
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27 11D-2 0.00000 0.00000
|
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28 12D 0 0.00000 0.00000 0.00000
|
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29 12D+1 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 32 33 34 35
|
|
31 12D+2 0.00001
|
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32 12D-2 0.00000 0.00000
|
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33 13F 0 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00002
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00001
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36 37 38 39 40
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36 13F+2 0.00000
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37 13F-2 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00002
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00002 0.00000
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41 42 43 44 45
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|
41 14F+1 0.00000
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42 14F-1 0.00000 0.00001
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43 14F+2 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000
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|
46
|
|
46 14F-3 0.00002
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|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00550
|
|
2 2S -0.13629 0.32110
|
|
3 3S 0.00344 0.09697 0.03138
|
|
4 4S -0.07885 0.20536 0.06240 0.13141
|
|
5 5S -0.00216 0.00348 0.00102 0.00222 0.00004
|
|
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 0.00019 0.00006 0.00012 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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21 10D+2 0.00000 0.00032 0.00010 0.00021 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 11D 0 0.00000 0.00024 0.00008 0.00016 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00042 0.00014 0.00027 0.00000
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|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00035 0.00086 0.00026 0.00055 0.00001
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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 -0.00061 0.00148 0.00045 0.00095 0.00002
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.15574
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.15574
|
|
9 7PX 0.19179 0.00000 0.00000 0.23618
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.19179 0.00000 0.00000
|
|
12 8PX 0.12986 0.00000 0.00000 0.15992 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.12986 0.00000 0.00000
|
|
15 9PX 0.00906 0.00000 0.00000 0.01116 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00906 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.00053 0.00000 0.00000
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34 13F+1 -0.00022 0.00000 0.00000 -0.00027 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 -0.00068 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 -0.00083 0.00000 0.00000 -0.00103 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 0.00000 0.00000 -0.00053 0.00000 0.00000
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|
41 14F+1 -0.00022 0.00000 0.00000 -0.00027 0.00000
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|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 14F+2 0.00000 0.00000 -0.00069 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 -0.00084 0.00000 0.00000 -0.00104 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.23618
|
|
12 8PX 0.00000 0.10829
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.15992 0.00000 0.00000 0.10829
|
|
15 9PX 0.00000 0.00755 0.00000 0.00000 0.00053
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.01116 0.00000 0.00000 0.00755 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 -0.00065 0.00000 0.00000 -0.00044 0.00000
|
|
34 13F+1 0.00000 -0.00018 0.00000 0.00000 -0.00001
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00084 0.00000 0.00000 -0.00057 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00070 0.00000 0.00000 -0.00005
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00066 0.00000 0.00000 -0.00044 0.00000
|
|
41 14F+1 0.00000 -0.00018 0.00000 0.00000 -0.00001
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00085 0.00000 0.00000 -0.00057 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00070 0.00000 0.00000 -0.00005
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00053
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 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 -0.00003 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 -0.00004 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 -0.00003 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 -0.00004 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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 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 0.00000 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
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 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
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
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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
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000
|
|
29 12D+1 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
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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
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|
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
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00001
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 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
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 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
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 14F-3 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.01100
|
|
2 2S -0.02756 0.64221
|
|
3 3S 0.00366 0.14582 0.06276
|
|
4 4S -0.02326 0.34008 0.06495 0.26282
|
|
5 5S -0.00027 0.00319 0.00049 0.00344 0.00008
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 0.31147
|
|
7 6PY 0.00000 0.16558
|
|
8 6PZ 0.00000 0.00000 0.31147
|
|
9 7PX 0.22844 0.00000 0.00000 0.47236
|
|
10 7PY 0.00000 0.12264 0.00000 0.00000 0.25611
|
|
11 7PZ 0.00000 0.00000 0.22844 0.00000 0.00000
|
|
12 8PX 0.05127 0.00000 0.00000 0.20497 0.00000
|
|
13 8PY 0.00000 0.02383 0.00000 0.00000 0.09621
|
|
14 8PZ 0.00000 0.00000 0.05127 0.00000 0.00000
|
|
15 9PX 0.00083 0.00000 0.00000 0.00447 0.00000
|
|
16 9PY 0.00000 0.00015 0.00000 0.00000 0.00081
|
|
17 9PZ 0.00000 0.00000 0.00083 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
|
|
11 12 13 14 15
|
|
11 7PZ 0.47236
|
|
12 8PX 0.00000 0.21658
|
|
13 8PY 0.00000 0.00000 0.08800
|
|
14 8PZ 0.20497 0.00000 0.00000 0.21658
|
|
15 9PX 0.00000 0.00928 0.00000 0.00000 0.00105
|
|
16 9PY 0.00000 0.00000 0.00145 0.00000 0.00000
|
|
17 9PZ 0.00447 0.00000 0.00000 0.00928 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
|
|
16 17 18 19 20
|
|
16 9PY 0.00006
|
|
17 9PZ 0.00000 0.00105
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 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
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000
|
|
29 12D+1 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
|
|
31 32 33 34 35
|
|
31 12D+2 0.00001
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 0.00001
|
|
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
|
|
36 37 38 39 40
|
|
36 13F+2 0.00001
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00001
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00002
|
|
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 0.00001 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00001
|
|
43 14F+2 0.00000 0.00000 0.00001
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 14F-3 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.96358 0.98179 0.98179 0.00000
|
|
2 2S 1.10375 0.55187 0.55187 0.00000
|
|
3 3S 0.27768 0.13884 0.13884 0.00000
|
|
4 4S 0.64803 0.32401 0.32401 0.00000
|
|
5 5S 0.00693 0.00347 0.00347 0.00000
|
|
6 6PX 0.59200 0.29600 0.29600 0.00000
|
|
7 6PY 0.31219 0.31219 0.00000 0.31219
|
|
8 6PZ 0.59200 0.29600 0.29600 0.00000
|
|
9 7PX 0.91024 0.45512 0.45512 0.00000
|
|
10 7PY 0.47576 0.47576 0.00000 0.47576
|
|
11 7PZ 0.91024 0.45512 0.45512 0.00000
|
|
12 8PX 0.48210 0.24105 0.24105 0.00000
|
|
13 8PY 0.20948 0.20948 0.00000 0.20948
|
|
14 8PZ 0.48210 0.24105 0.24105 0.00000
|
|
15 9PX 0.01563 0.00782 0.00782 0.00000
|
|
16 9PY 0.00247 0.00247 0.00000 0.00247
|
|
17 9PZ 0.01563 0.00782 0.00782 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00001 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00002 0.00001 0.00001 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00001 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00002 0.00002 0.00000 0.00002
|
|
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 0.00001 0.00001 0.00000
|
|
39 13F-3 0.00003 0.00003 0.00000 0.00003
|
|
40 14F 0 0.00001 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00002 0.00002 0.00000 0.00002
|
|
43 14F+2 0.00001 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00001 0.00001 0.00001 0.00000
|
|
46 14F-3 0.00003 0.00003 0.00000 0.00003
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 F 9.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 F 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 10.2792
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.9107 YY= -4.0044 ZZ= -4.9107
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.3021 YY= 0.6042 ZZ= -0.3021
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.0701 YYYY= -2.0861 ZZZZ= -3.0701 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -0.8595 XXZZ= -1.0234 YYZZ= -0.8595
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-2.385864895422D+02 KE= 9.936819665847D+01
|
|
Symmetry AG KE= 8.270119023524D+01
|
|
Symmetry B1G KE= 2.852302423664D-37
|
|
Symmetry B2G KE=-1.745521796139D-54
|
|
Symmetry B3G KE= 2.852302423663D-37
|
|
Symmetry AU KE= 1.578678270839D-36
|
|
Symmetry B1U KE= 6.597768465631D+00
|
|
Symmetry B2U KE= 3.471469491963D+00
|
|
Symmetry B3U KE= 6.597768465631D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -26.409751 37.257027
|
|
2 (A1G)--O -1.665458 4.093568
|
|
3 O -0.834683 3.298884
|
|
4 O -0.729310 3.298884
|
|
5 O -0.729310 3.471469
|
|
6 V 0.186331 0.316390
|
|
7 V 0.194264 0.356683
|
|
8 V 0.196206 0.356683
|
|
9 V 0.196206 0.509672
|
|
10 V 0.846763 0.978580
|
|
11 (T2G)--V 0.853675 0.978328
|
|
12 (T2G)--V 0.853675 0.978328
|
|
13 V 0.872219 0.978060
|
|
14 (T2G)--V 0.872219 0.978060
|
|
15 V 1.062369 2.361599
|
|
16 V 1.110000 2.489014
|
|
17 V 1.110000 2.489014
|
|
18 V 1.596657 3.908315
|
|
19 (EG)--V 2.744358 3.642710
|
|
20 (T2G)--V 2.763425 3.642762
|
|
21 (T2G)--V 2.763425 3.642762
|
|
22 (EG)--V 2.815239 3.643221
|
|
23 (T2G)--V 2.815239 3.643221
|
|
24 V 2.856531 3.091043
|
|
25 V 2.861942 3.090873
|
|
26 V 2.861942 3.090873
|
|
27 V 2.878197 3.090598
|
|
28 (A2U)--V 2.878197 3.090598
|
|
29 V 2.904877 3.090242
|
|
30 V 2.904877 3.090242
|
|
31 (T1U)--V 5.065789 12.040647
|
|
32 (T1U)--V 5.150712 12.045327
|
|
33 (T1U)--V 5.150712 12.045327
|
|
34 V 8.682458 10.145948
|
|
35 V 8.692977 10.146314
|
|
36 V 8.692977 10.146314
|
|
37 V 8.724606 10.146660
|
|
38 (A2U)--V 8.724606 10.146660
|
|
39 V 8.776807 10.147016
|
|
40 V 8.776807 10.147016
|
|
41 (T2G)--V 9.120610 12.823730
|
|
42 (T2G)--V 9.146955 12.821502
|
|
43 (T2G)--V 9.146955 12.821502
|
|
44 (T2G)--V 9.222911 12.821312
|
|
45 (T2G)--V 9.222911 12.821312
|
|
46 (T2G)--V 10.430977 33.335371
|
|
Total kinetic energy from orbitals= 1.028396661504D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -3.087166 6.174333 -3.087166
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 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 -3.0872 -1550.454 -553.241 -517.176 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb -3.0872 -1550.454 -553.241 -517.176 0.0000 0.0000 1.0000
|
|
Bcc 6.1743 3100.908 1106.481 1034.352 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Apr 3 23:39:59 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F1(2)\LOOS\03-Apr-20
|
|
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\F\\Version=ES
|
|
64L-G09RevD.01\HF=-99.4020831\MP2=-99.6124039\MP3=-99.6223455\PUHF=-99
|
|
.4020831\PMP2-0=-99.6124039\MP4SDQ=-99.623242\CCSD=-99.623358\CCSD(T)=
|
|
-99.6277783\RMSD=9.804e-10\PG=OH [O(F1)]\\@
|
|
|
|
|
|
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
|
|
-- HERODOTUS
|
|
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
|
|
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
|
|
-- HORACE
|
|
THE BIGGER THEY COME, THE HARDER THEY FALL.
|
|
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
|
|
Job cpu time: 0 days 0 hours 1 minutes 38.3 seconds.
|
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Apr 3 23:39:59 2019.
|