2823 lines
179 KiB
Plaintext
2823 lines
179 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=F2_vtz.inp
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Output=F2_vtz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42318/Gau-41928.inp" -scrdir="/mnt/beegfs/tmpdir/42318/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41929.
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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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1-Apr-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1,11=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 Mon Apr 1 16:19:08 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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F
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F 1 FF
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Variables:
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FF 1.38793
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 19 19
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AtmWgt= 18.9984033 18.9984033
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.6288670
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AtZNuc= 9.0000000 9.0000000
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Leave Link 101 at Mon Apr 1 16:19:08 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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2 9 0 0.000000 0.000000 1.387925
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---------------------------------------------------------------------
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Stoichiometry F2
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Framework group D*H[C*(F.F)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.693963
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2 9 0 0.000000 0.000000 -0.693963
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
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Leave Link 202 at Mon Apr 1 16:19:09 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: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 52 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 1.311399203773
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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 1.311399203773
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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 1.311399203773
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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 1.311399203773
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0.3041000000D+00 0.1000000000D+01
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Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773
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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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773
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0.9132000000D+00 0.1000000000D+01
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Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773
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0.2672000000D+00 0.1000000000D+01
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Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773
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0.3107000000D+01 0.1000000000D+01
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Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773
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0.8550000000D+00 0.1000000000D+01
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Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.311399203773
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0.1917000000D+01 0.1000000000D+01
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Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.311399203773
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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 F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.311399203773
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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 F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.311399203773
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0.2257000000D+01 0.1000000000D+01
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Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.311399203773
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0.3041000000D+00 0.1000000000D+01
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Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.311399203773
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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 F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.311399203773
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0.9132000000D+00 0.1000000000D+01
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Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.311399203773
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0.2672000000D+00 0.1000000000D+01
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Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.311399203773
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0.3107000000D+01 0.1000000000D+01
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Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.311399203773
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0.8550000000D+00 0.1000000000D+01
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Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.311399203773
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0.1917000000D+01 0.1000000000D+01
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There are 16 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 8 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 13 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 7 symmetry adapted basis functions of B2G symmetry.
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There are 7 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 13 symmetry adapted basis functions of B1U symmetry.
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There are 7 symmetry adapted basis functions of B2U symmetry.
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There are 7 symmetry adapted basis functions of B3U symmetry.
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60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 30.8830445249 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 60 RedAO= T EigKep= 2.22D-02 NBF= 13 3 7 7 3 13 7 7
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NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
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Leave Link 302 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.1
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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 Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -198.711999346919
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
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(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
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(SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU)
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(PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG)
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(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
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(SGG) (PIG) (PIG) (SGG) (SGU) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3679175.
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IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773
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LenX= 33078773 LenY= 33073432
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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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -198.720601225567
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DIIS: error= 8.55D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -198.720601225567 IErMin= 1 ErrMin= 8.55D-02
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ErrMax= 8.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01
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IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-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= 0.762 Goal= None Shift= 0.000
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GapD= 0.762 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.80D-03 MaxDP=2.44D-02 OVMax= 3.66D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -198.753956779187 Delta-E= -0.033355553620 Rises=F Damp=F
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DIIS: error= 7.64D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -198.753956779187 IErMin= 2 ErrMin= 7.64D-03
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ErrMax= 7.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.84D-01
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IDIUse=3 WtCom= 9.24D-01 WtEn= 7.64D-02
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Coeff-Com: -0.388D-01 0.104D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.358D-01 0.104D+01
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Gap= 0.773 Goal= None Shift= 0.000
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RMSDP=2.59D-04 MaxDP=2.35D-03 DE=-3.34D-02 OVMax= 9.02D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -198.754805726795 Delta-E= -0.000848947608 Rises=F Damp=F
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DIIS: error= 1.85D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -198.754805726795 IErMin= 3 ErrMin= 1.85D-03
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ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.91D-03
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IDIUse=3 WtCom= 9.82D-01 WtEn= 1.85D-02
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Coeff-Com: -0.169D-01 0.187D+00 0.830D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.166D-01 0.184D+00 0.833D+00
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Gap= 0.772 Goal= None Shift= 0.000
|
|
RMSDP=7.60D-05 MaxDP=1.02D-03 DE=-8.49D-04 OVMax= 1.59D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -198.754870939223 Delta-E= -0.000065212429 Rises=F Damp=F
|
|
DIIS: error= 6.28D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -198.754870939223 IErMin= 4 ErrMin= 6.28D-04
|
|
ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 1.41D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03
|
|
Coeff-Com: 0.420D-03-0.231D-01 0.163D-01 0.101D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.418D-03-0.230D-01 0.162D-01 0.101D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=1.54D-05 MaxDP=2.00D-04 DE=-6.52D-05 OVMax= 6.56D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -198.754873359413 Delta-E= -0.000002420189 Rises=F Damp=F
|
|
DIIS: error= 7.96D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -198.754873359413 IErMin= 5 ErrMin= 7.96D-05
|
|
ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 3.90D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00
|
|
Coeff: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=3.64D-06 MaxDP=4.31D-05 DE=-2.42D-06 OVMax= 7.94D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -198.754873466217 Delta-E= -0.000000106804 Rises=F Damp=F
|
|
DIIS: error= 6.48D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -198.754873466217 IErMin= 6 ErrMin= 6.48D-06
|
|
ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.71D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01
|
|
Coeff: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=4.89D-07 MaxDP=4.64D-06 DE=-1.07D-07 OVMax= 1.43D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -198.754873467614 Delta-E= -0.000000001397 Rises=F Damp=F
|
|
DIIS: error= 7.58D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -198.754873467614 IErMin= 7 ErrMin= 7.58D-07
|
|
ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.31D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00
|
|
Coeff-Com: 0.119D+01
|
|
Coeff: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00
|
|
Coeff: 0.119D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=3.95D-08 MaxDP=4.61D-07 DE=-1.40D-09 OVMax= 1.30D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -198.754873467625 Delta-E= -0.000000000011 Rises=F Damp=F
|
|
DIIS: error= 2.97D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -198.754873467625 IErMin= 8 ErrMin= 2.97D-08
|
|
ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.57D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01
|
|
Coeff-Com: -0.143D+00 0.112D+01
|
|
Coeff: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01
|
|
Coeff: -0.143D+00 0.112D+01
|
|
Gap= 0.773 Goal= None Shift= 0.000
|
|
RMSDP=2.14D-09 MaxDP=1.76D-08 DE=-1.12D-11 OVMax= 6.51D-08
|
|
|
|
SCF Done: E(ROHF) = -198.754873468 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.21D-08 -V/T= 2.0009
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.985758141439D+02 PE=-5.381987113620D+02 EE= 1.099849792256D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Apr 1 16:19:10 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.67D-01 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 1.05D-04
|
|
Largest core mixing into a valence orbital is 2.12D-05
|
|
Largest valence mixing into a core orbital is 1.05D-04
|
|
Largest core mixing into a valence orbital is 2.12D-05
|
|
Range of M.O.s used for correlation: 3 60
|
|
NBasis= 60 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51
|
|
Singles contribution to E2= -0.2439859888D-15
|
|
Leave Link 801 at Mon Apr 1 16:19:11 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 33267022
|
|
LASXX= 78741 LTotXX= 78741 LenRXX= 163661
|
|
LTotAB= 84920 MaxLAS= 579768 LenRXY= 0
|
|
NonZer= 242402 LenScr= 720896 LnRSAI= 579768
|
|
LnScr1= 1441792 LExtra= 0 Total= 2906117
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 33267022
|
|
LASXX= 78741 LTotXX= 78741 LenRXX= 144426
|
|
LTotAB= 65685 MaxLAS= 579768 LenRXY= 0
|
|
NonZer= 223167 LenScr= 720896 LnRSAI= 579768
|
|
LnScr1= 1441792 LExtra= 0 Total= 2886882
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(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 = 0.1288296502D-01 E2= -0.6560700868D-01
|
|
alpha-beta T2 = 0.7955748132D-01 E2= -0.3884916146D+00
|
|
beta-beta T2 = 0.1288296502D-01 E2= -0.6560700868D-01
|
|
ANorm= 0.1051343622D+01
|
|
E2 = -0.5197056320D+00 EUMP2 = -0.19927457909959D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.19875487347D+03 E(PMP2)= -0.19927457910D+03
|
|
Leave Link 804 at Mon Apr 1 16:19:12 2019, MaxMem= 33554432 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783.
|
|
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= 1830 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.90922646D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.1185158D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5093635508
|
|
E3= 0.14598014D-02 EROMP3= -0.19927311930D+03
|
|
E4(SDQ)= -0.68275353D-02 ROMP4(SDQ)= -0.19927994683D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.50915357 E(Corr)= -199.26402703
|
|
NORM(A)= 0.10480390D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.2371809D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5088752502
|
|
DE(Corr)= -0.50777731 E(CORR)= -199.26265078 Delta= 1.38D-03
|
|
NORM(A)= 0.10479278D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.0064610D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5155015788
|
|
DE(Corr)= -0.51209620 E(CORR)= -199.26696967 Delta=-4.32D-03
|
|
NORM(A)= 0.10504195D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.2436345D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5239857414
|
|
DE(Corr)= -0.51486819 E(CORR)= -199.26974166 Delta=-2.77D-03
|
|
NORM(A)= 0.10568975D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.2952281D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5231230434
|
|
DE(Corr)= -0.52443677 E(CORR)= -199.27931024 Delta=-9.57D-03
|
|
NORM(A)= 0.10561633D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.0735317D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5234008586
|
|
DE(Corr)= -0.52301702 E(CORR)= -199.27789048 Delta= 1.42D-03
|
|
NORM(A)= 0.10564799D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3925911D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5233981510
|
|
DE(Corr)= -0.52340160 E(CORR)= -199.27827507 Delta=-3.85D-04
|
|
NORM(A)= 0.10564898D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.5621285D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5234040202
|
|
DE(Corr)= -0.52340401 E(CORR)= -199.27827747 Delta=-2.40D-06
|
|
NORM(A)= 0.10564885D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.7256764D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5234012456
|
|
DE(Corr)= -0.52340038 E(CORR)= -199.27827385 Delta= 3.63D-06
|
|
NORM(A)= 0.10564883D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.5164713D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5234023468
|
|
DE(Corr)= -0.52340131 E(CORR)= -199.27827477 Delta=-9.25D-07
|
|
NORM(A)= 0.10564890D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.1476442D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5234020093
|
|
DE(Corr)= -0.52340176 E(CORR)= -199.27827522 Delta=-4.49D-07
|
|
NORM(A)= 0.10564892D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.9350261D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5234020251
|
|
DE(Corr)= -0.52340202 E(CORR)= -199.27827548 Delta=-2.60D-07
|
|
NORM(A)= 0.10564892D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.1784850D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5234019675
|
|
DE(Corr)= -0.52340198 E(CORR)= -199.27827544 Delta= 4.08D-08
|
|
NORM(A)= 0.10564892D+01
|
|
CI/CC converged in 13 iterations to DelEn= 4.08D-08 Conv= 1.00D-07 ErrA1= 1.18D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 7 7 10 10 -0.157618D+00
|
|
Largest amplitude= 1.58D-01
|
|
Time for triples= 474.36 seconds.
|
|
T4(CCSD)= -0.18048876D-01
|
|
T5(CCSD)= 0.66407242D-03
|
|
CCSD(T)= -0.19929566025D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 17:16:28 2019, MaxMem= 33554432 cpu: 486.2
|
|
(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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
|
|
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
|
|
(SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU)
|
|
(PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG)
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGG) (PIG) (PIG) (SGG) (SGU) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423
|
|
Alpha occ. eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979
|
|
Alpha virt. eigenvalues -- 0.11338 0.83513 0.87004 0.87004 0.97703
|
|
Alpha virt. eigenvalues -- 0.99955 0.99955 1.16854 1.74633 1.88239
|
|
Alpha virt. eigenvalues -- 1.88239 2.08093 2.08093 2.33062 2.33062
|
|
Alpha virt. eigenvalues -- 2.41636 2.84731 2.84731 3.31296 4.80126
|
|
Alpha virt. eigenvalues -- 4.89887 4.89887 5.08732 5.08732 5.79249
|
|
Alpha virt. eigenvalues -- 6.86310 6.86310 6.89252 7.12719 7.12719
|
|
Alpha virt. eigenvalues -- 7.31388 7.31388 7.34717 7.34717 7.45375
|
|
Alpha virt. eigenvalues -- 7.45375 7.84365 7.84365 8.19729 8.70389
|
|
Alpha virt. eigenvalues -- 8.70389 8.71233 8.71233 8.86238 8.86238
|
|
Alpha virt. eigenvalues -- 8.99105 9.38859 9.38859 10.01689 10.21523
|
|
Alpha virt. eigenvalues -- 10.95013
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
|
|
Eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423
|
|
1 1 F 1S 0.69083 0.69071 -0.15145 -0.16386 0.00000
|
|
2 2S -0.00511 -0.00561 0.37868 0.41063 0.00000
|
|
3 3S 0.03041 0.03071 0.11059 0.12670 0.00000
|
|
4 4S 0.00155 0.00226 0.21590 0.28943 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.27018
|
|
7 5PZ -0.00083 -0.00094 -0.03585 0.03897 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.33319
|
|
10 6PZ 0.00031 0.00087 -0.05748 0.04377 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.21025
|
|
13 7PZ -0.00020 -0.00054 -0.01387 0.01343 0.00000
|
|
14 8D 0 -0.00017 -0.00008 0.00258 -0.00238 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00289
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00007 -0.00049 0.01265 -0.00526 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01531
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00011 0.00016 -0.00324 0.00108 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00494
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.69083 -0.69071 -0.15145 0.16386 0.00000
|
|
32 2S -0.00511 0.00561 0.37868 -0.41063 0.00000
|
|
33 3S 0.03041 -0.03071 0.11059 -0.12670 0.00000
|
|
34 4S 0.00155 -0.00226 0.21590 -0.28943 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.27018
|
|
37 5PZ 0.00083 -0.00094 0.03585 0.03897 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.33319
|
|
40 6PZ -0.00031 0.00087 0.05748 0.04377 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.21025
|
|
43 7PZ 0.00020 -0.00054 0.01387 0.01343 0.00000
|
|
44 8D 0 -0.00017 0.00008 0.00258 0.00238 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00289
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00007 0.00049 0.01265 0.00526 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.01531
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00011 0.00016 0.00324 0.00108 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00494
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V
|
|
Eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979 0.11338
|
|
1 1 F 1S 0.00000 -0.03805 0.00000 0.00000 0.05359
|
|
2 2S 0.00000 0.08556 0.00000 0.00000 -0.13580
|
|
3 3S 0.00000 0.03574 0.00000 0.00000 -0.04470
|
|
4 4S 0.00000 0.12463 0.00000 0.00000 -0.36697
|
|
5 5PX 0.27018 0.00000 0.00000 0.29650 0.00000
|
|
6 5PY 0.00000 0.00000 0.29650 0.00000 0.00000
|
|
7 5PZ 0.00000 0.24964 0.00000 0.00000 0.28381
|
|
8 6PX 0.33319 0.00000 0.00000 0.36239 0.00000
|
|
9 6PY 0.00000 0.00000 0.36239 0.00000 0.00000
|
|
10 6PZ 0.00000 0.33070 0.00000 0.00000 0.34487
|
|
11 7PX 0.21025 0.00000 0.00000 0.26271 0.00000
|
|
12 7PY 0.00000 0.00000 0.26271 0.00000 0.00000
|
|
13 7PZ 0.00000 0.19924 0.00000 0.00000 0.58571
|
|
14 8D 0 0.00000 -0.00610 0.00000 0.00000 0.00627
|
|
15 8D+1 -0.00289 0.00000 0.00000 -0.00007 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.02856 0.00000 0.00000 0.00440
|
|
20 9D+1 -0.01531 0.00000 0.00000 0.00172 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00172 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00545 0.00000 0.00000 0.00200
|
|
25 10F+1 0.00494 0.00000 0.00000 0.00110 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00110 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 -0.03805 0.00000 0.00000 -0.05359
|
|
32 2S 0.00000 0.08556 0.00000 0.00000 0.13580
|
|
33 3S 0.00000 0.03574 0.00000 0.00000 0.04470
|
|
34 4S 0.00000 0.12463 0.00000 0.00000 0.36697
|
|
35 5PX 0.27018 0.00000 0.00000 -0.29650 0.00000
|
|
36 5PY 0.00000 0.00000 -0.29650 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.24964 0.00000 0.00000 0.28381
|
|
38 6PX 0.33319 0.00000 0.00000 -0.36239 0.00000
|
|
39 6PY 0.00000 0.00000 -0.36239 0.00000 0.00000
|
|
40 6PZ 0.00000 -0.33070 0.00000 0.00000 0.34487
|
|
41 7PX 0.21025 0.00000 0.00000 -0.26271 0.00000
|
|
42 7PY 0.00000 0.00000 -0.26271 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.19924 0.00000 0.00000 0.58571
|
|
44 8D 0 0.00000 -0.00610 0.00000 0.00000 -0.00627
|
|
45 8D+1 0.00289 0.00000 0.00000 -0.00007 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.02856 0.00000 0.00000 -0.00440
|
|
50 9D+1 0.01531 0.00000 0.00000 0.00172 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00172 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00545 0.00000 0.00000 0.00200
|
|
55 10F+1 0.00494 0.00000 0.00000 -0.00110 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
|
Eigenvalues -- 0.83513 0.87004 0.87004 0.97703 0.99955
|
|
1 1 F 1S 0.03273 0.00000 0.00000 0.02118 0.00000
|
|
2 2S -0.11020 0.00000 0.00000 -0.33902 0.00000
|
|
3 3S -0.01946 0.00000 0.00000 -0.07145 0.00000
|
|
4 4S -0.73627 0.00000 0.00000 0.60687 0.00000
|
|
5 5PX 0.00000 -0.18738 0.00000 0.00000 -0.16307
|
|
6 5PY 0.00000 0.00000 -0.18738 0.00000 0.00000
|
|
7 5PZ -0.18730 0.00000 0.00000 -0.12566 0.00000
|
|
8 6PX 0.00000 -0.51810 0.00000 0.00000 -0.50903
|
|
9 6PY 0.00000 0.00000 -0.51810 0.00000 0.00000
|
|
10 6PZ -0.46570 0.00000 0.00000 -0.51378 0.00000
|
|
11 7PX 0.00000 0.72174 0.00000 0.00000 1.09905
|
|
12 7PY 0.00000 0.00000 0.72174 0.00000 0.00000
|
|
13 7PZ 1.45524 0.00000 0.00000 0.82070 0.00000
|
|
14 8D 0 0.01966 0.00000 0.00000 0.00825 0.00000
|
|
15 8D+1 0.00000 -0.00256 0.00000 0.00000 0.00813
|
|
16 8D-1 0.00000 0.00000 -0.00256 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.12817 0.00000 0.00000 0.05834 0.00000
|
|
20 9D+1 0.00000 0.01982 0.00000 0.00000 0.00892
|
|
21 9D-1 0.00000 0.00000 0.01982 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00885 0.00000 0.00000 -0.00081 0.00000
|
|
25 10F+1 0.00000 -0.00568 0.00000 0.00000 0.00275
|
|
26 10F-1 0.00000 0.00000 -0.00568 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S -0.03273 0.00000 0.00000 0.02118 0.00000
|
|
32 2S 0.11020 0.00000 0.00000 -0.33902 0.00000
|
|
33 3S 0.01946 0.00000 0.00000 -0.07145 0.00000
|
|
34 4S 0.73627 0.00000 0.00000 0.60687 0.00000
|
|
35 5PX 0.00000 -0.18738 0.00000 0.00000 0.16307
|
|
36 5PY 0.00000 0.00000 -0.18738 0.00000 0.00000
|
|
37 5PZ -0.18730 0.00000 0.00000 0.12566 0.00000
|
|
38 6PX 0.00000 -0.51810 0.00000 0.00000 0.50903
|
|
39 6PY 0.00000 0.00000 -0.51810 0.00000 0.00000
|
|
40 6PZ -0.46570 0.00000 0.00000 0.51378 0.00000
|
|
41 7PX 0.00000 0.72174 0.00000 0.00000 -1.09905
|
|
42 7PY 0.00000 0.00000 0.72174 0.00000 0.00000
|
|
43 7PZ 1.45524 0.00000 0.00000 -0.82070 0.00000
|
|
44 8D 0 -0.01966 0.00000 0.00000 0.00825 0.00000
|
|
45 8D+1 0.00000 0.00256 0.00000 0.00000 0.00813
|
|
46 8D-1 0.00000 0.00000 0.00256 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.12817 0.00000 0.00000 0.05834 0.00000
|
|
50 9D+1 0.00000 -0.01982 0.00000 0.00000 0.00892
|
|
51 9D-1 0.00000 0.00000 -0.01982 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00885 0.00000 0.00000 0.00081 0.00000
|
|
55 10F+1 0.00000 -0.00568 0.00000 0.00000 -0.00275
|
|
56 10F-1 0.00000 0.00000 -0.00568 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.99955 1.16854 1.74633 1.88239 1.88239
|
|
1 1 F 1S 0.00000 0.01885 0.00067 0.00000 0.00000
|
|
2 2S 0.00000 -0.87666 -1.06307 0.00000 0.00000
|
|
3 3S 0.00000 -0.15214 -0.24365 0.00000 0.00000
|
|
4 4S 0.00000 0.87821 2.44598 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.05183 0.00000
|
|
6 5PY -0.16307 0.00000 0.00000 0.00000 0.05183
|
|
7 5PZ 0.00000 0.03856 0.03448 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.01543 0.00000
|
|
9 6PY -0.50903 0.00000 0.00000 0.00000 -0.01543
|
|
10 6PZ 0.00000 0.22889 0.08415 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.08327 0.00000
|
|
12 7PY 1.09905 0.00000 0.00000 0.00000 0.08327
|
|
13 7PZ 0.00000 -0.29875 -1.21319 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00103 -0.01508 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.00456 0.00000
|
|
16 8D-1 0.00813 0.00000 0.00000 0.00000 -0.00456
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.15430 -0.09799 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.63552 0.00000
|
|
21 9D-1 0.00892 0.00000 0.00000 0.00000 0.63552
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00930 -0.01308 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.01708 0.00000
|
|
26 10F-1 0.00275 0.00000 0.00000 0.00000 -0.01708
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.01885 -0.00067 0.00000 0.00000
|
|
32 2S 0.00000 -0.87666 1.06307 0.00000 0.00000
|
|
33 3S 0.00000 -0.15214 0.24365 0.00000 0.00000
|
|
34 4S 0.00000 0.87821 -2.44598 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.05183 0.00000
|
|
36 5PY 0.16307 0.00000 0.00000 0.00000 0.05183
|
|
37 5PZ 0.00000 -0.03856 0.03448 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 -0.01543 0.00000
|
|
39 6PY 0.50903 0.00000 0.00000 0.00000 -0.01543
|
|
40 6PZ 0.00000 -0.22889 0.08415 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.08327 0.00000
|
|
42 7PY -1.09905 0.00000 0.00000 0.00000 0.08327
|
|
43 7PZ 0.00000 0.29875 -1.21319 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.00103 0.01508 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00456 0.00000
|
|
46 8D-1 0.00813 0.00000 0.00000 0.00000 0.00456
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.15430 0.09799 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.63552 0.00000
|
|
51 9D-1 0.00892 0.00000 0.00000 0.00000 -0.63552
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00930 -0.01308 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 -0.01708 0.00000
|
|
56 10F-1 -0.00275 0.00000 0.00000 0.00000 -0.01708
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 2.08093 2.08093 2.33062 2.33062 2.41636
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03731
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.24990
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.09948
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.12528
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.14922
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.25192
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.27367
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.02465
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.01056 0.00000 -0.00172 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.01056 0.00000 -0.00172 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.61599
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.69370 0.00000 0.72723 0.00000 0.00000
|
|
23 9D-2 0.00000 0.69370 0.00000 0.72723 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.01531
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.01350 0.00000 0.00659 0.00000 0.00000
|
|
28 10F-2 0.00000 -0.01350 0.00000 0.00659 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.03731
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.24990
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.09948
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.12528
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.14922
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.25192
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.27367
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.02465
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.01056 0.00000 0.00172 0.00000 0.00000
|
|
48 8D-2 0.00000 -0.01056 0.00000 0.00172 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.61599
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.69370 0.00000 -0.72723 0.00000 0.00000
|
|
53 9D-2 0.00000 0.69370 0.00000 -0.72723 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01531
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.01350 0.00000 0.00659 0.00000 0.00000
|
|
58 10F-2 0.00000 0.01350 0.00000 0.00659 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- 2.84731 2.84731 3.31296 4.80126 4.89887
|
|
1 1 F 1S 0.00000 0.00000 -0.02109 -0.02606 0.00000
|
|
2 2S 0.00000 0.00000 -0.55595 -0.09653 0.00000
|
|
3 3S 0.00000 0.00000 -0.20471 0.02448 0.00000
|
|
4 4S 0.00000 0.00000 2.27271 -0.02337 0.00000
|
|
5 5PX 0.00000 -0.01640 0.00000 0.00000 -0.85170
|
|
6 5PY -0.01640 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.25235 -0.84445 0.00000
|
|
8 6PX 0.00000 0.08336 0.00000 0.00000 0.98844
|
|
9 6PY 0.08336 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.06788 0.99246 0.00000
|
|
11 7PX 0.00000 -0.34072 0.00000 0.00000 -0.36027
|
|
12 7PY -0.34072 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.49188 -0.46868 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.01413 0.00538 0.00000
|
|
15 8D+1 0.00000 0.00735 0.00000 0.00000 0.01726
|
|
16 8D-1 0.00735 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.06241 0.17728 0.00000
|
|
20 9D+1 0.00000 0.84659 0.00000 0.00000 0.04406
|
|
21 9D-1 0.84659 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00158 0.07822 0.00000
|
|
25 10F+1 0.00000 0.02896 0.00000 0.00000 0.06150
|
|
26 10F-1 0.02896 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.02109 -0.02606 0.00000
|
|
32 2S 0.00000 0.00000 0.55595 -0.09653 0.00000
|
|
33 3S 0.00000 0.00000 0.20471 0.02448 0.00000
|
|
34 4S 0.00000 0.00000 -2.27271 -0.02337 0.00000
|
|
35 5PX 0.00000 0.01640 0.00000 0.00000 -0.85170
|
|
36 5PY 0.01640 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.25235 0.84445 0.00000
|
|
38 6PX 0.00000 -0.08336 0.00000 0.00000 0.98844
|
|
39 6PY -0.08336 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.06788 -0.99246 0.00000
|
|
41 7PX 0.00000 0.34072 0.00000 0.00000 -0.36027
|
|
42 7PY 0.34072 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -1.49188 0.46868 0.00000
|
|
44 8D 0 0.00000 0.00000 0.01413 0.00538 0.00000
|
|
45 8D+1 0.00000 0.00735 0.00000 0.00000 -0.01726
|
|
46 8D-1 0.00735 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -1.06241 0.17728 0.00000
|
|
50 9D+1 0.00000 0.84659 0.00000 0.00000 -0.04406
|
|
51 9D-1 0.84659 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00158 -0.07822 0.00000
|
|
55 10F+1 0.00000 -0.02896 0.00000 0.00000 0.06150
|
|
56 10F-1 -0.02896 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(PIU)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V
|
|
Eigenvalues -- 4.89887 5.08732 5.08732 5.79249 6.86310
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.04098 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.21425 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00763 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.60955 0.00000
|
|
5 5PX 0.00000 -0.86155 0.00000 0.00000 0.09782
|
|
6 5PY -0.85170 0.00000 -0.86155 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.79269 0.00000
|
|
8 6PX 0.00000 1.03057 0.00000 0.00000 -0.14032
|
|
9 6PY 0.98844 0.00000 1.03057 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 1.04643 0.00000
|
|
11 7PX 0.00000 -0.50614 0.00000 0.00000 0.04989
|
|
12 7PY -0.36027 0.00000 -0.50614 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.02467 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.06917 0.00000
|
|
15 8D+1 0.00000 -0.00285 0.00000 0.00000 0.04113
|
|
16 8D-1 0.01726 0.00000 -0.00285 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.37934 0.00000
|
|
20 9D+1 0.00000 -0.00835 0.00000 0.00000 0.05334
|
|
21 9D-1 0.04406 0.00000 -0.00835 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.21190 0.00000
|
|
25 10F+1 0.00000 -0.04337 0.00000 0.00000 0.68261
|
|
26 10F-1 0.06150 0.00000 -0.04337 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.04098 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.21425 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00763 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.60955 0.00000
|
|
35 5PX 0.00000 0.86155 0.00000 0.00000 0.09782
|
|
36 5PY -0.85170 0.00000 0.86155 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.79269 0.00000
|
|
38 6PX 0.00000 -1.03057 0.00000 0.00000 -0.14032
|
|
39 6PY 0.98844 0.00000 -1.03057 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 1.04643 0.00000
|
|
41 7PX 0.00000 0.50614 0.00000 0.00000 0.04989
|
|
42 7PY -0.36027 0.00000 0.50614 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.02467 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.06917 0.00000
|
|
45 8D+1 0.00000 -0.00285 0.00000 0.00000 -0.04113
|
|
46 8D-1 -0.01726 0.00000 -0.00285 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.37934 0.00000
|
|
50 9D+1 0.00000 -0.00835 0.00000 0.00000 -0.05334
|
|
51 9D-1 -0.04406 0.00000 -0.00835 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.21190 0.00000
|
|
55 10F+1 0.00000 0.04337 0.00000 0.00000 0.68261
|
|
56 10F-1 0.06150 0.00000 0.04337 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(PIU)--V (SGG)--V (DLTG)-- (DLTG)-- (PHIU)--
|
|
Eigenvalues -- 6.86310 6.89252 7.12719 7.12719 7.31388
|
|
1 1 F 1S 0.00000 -0.10383 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.17285 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.21509 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.07222 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.09782 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.14465 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY -0.14032 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.24877 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.04989 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.14436 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.09407 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.04113 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.03889 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.03889 0.00000
|
|
19 9D 0 0.00000 0.06592 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.05334 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.01427 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.01427 0.00000
|
|
24 10F 0 0.00000 0.66543 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.68261 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.70012 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.70012 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.70662
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 -0.10383 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 -0.17285 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.21509 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.07222 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.09782 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.14465 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY -0.14032 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.24877 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.04989 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.14436 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.09407 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.04113 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.03889 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.03889 0.00000
|
|
49 9D 0 0.00000 0.06592 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.05334 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.01427 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.01427 0.00000
|
|
54 10F 0 0.00000 -0.66543 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.68261 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 -0.70012 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.70012 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.70662
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PHIU)-- (PHIG)-- (PHIG)-- (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 7.31388 7.34717 7.34717 7.45375 7.45375
|
|
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 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.07535 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.07535
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.01119 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.01119
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.70930 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.70930
|
|
29 10F+3 0.00000 0.70759 0.00000 0.00000 0.00000
|
|
30 10F-3 0.70662 0.00000 0.70759 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.07535 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.07535
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.01119 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.01119
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.70930 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.70930
|
|
59 10F+3 0.00000 -0.70759 0.00000 0.00000 0.00000
|
|
60 10F-3 0.70662 0.00000 -0.70759 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 7.84365 7.84365 8.19729 8.70389 8.70389
|
|
1 1 F 1S 0.00000 0.00000 0.17074 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.42704 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.31138 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.38336 0.00000 0.00000
|
|
5 5PX -0.06420 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.06420 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.17609 0.00000 0.00000
|
|
8 6PX 0.08059 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.08059 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.26088 0.00000 0.00000
|
|
11 7PX -0.00617 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.00617 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.05240 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.48894 0.00000 0.00000
|
|
15 8D+1 -0.30122 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.30122 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.81408 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.81408
|
|
19 9D 0 0.00000 0.00000 0.07280 0.00000 0.00000
|
|
20 9D+1 0.05107 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.05107 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.38743 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.38743
|
|
24 10F 0 0.00000 0.00000 0.54712 0.00000 0.00000
|
|
25 10F+1 0.66953 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.66953 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.04399 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.04399
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 -0.17074 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.42704 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.31138 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.38336 0.00000 0.00000
|
|
35 5PX 0.06420 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.06420 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.17609 0.00000 0.00000
|
|
38 6PX -0.08059 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 -0.08059 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.26088 0.00000 0.00000
|
|
41 7PX 0.00617 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00617 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.05240 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.48894 0.00000 0.00000
|
|
45 8D+1 -0.30122 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.30122 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.81408 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.81408
|
|
49 9D 0 0.00000 0.00000 -0.07280 0.00000 0.00000
|
|
50 9D+1 0.05107 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.05107 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.38743 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.38743
|
|
54 10F 0 0.00000 0.00000 0.54712 0.00000 0.00000
|
|
55 10F+1 -0.66953 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.66953 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.04399 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.04399
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 8.71233 8.71233 8.86238 8.86238 8.99105
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.49307
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 1.08517
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.99864
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.44807
|
|
5 5PX 0.00000 0.02481 0.00000 0.00000 0.00000
|
|
6 5PY 0.02481 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.04827
|
|
8 6PX 0.00000 -0.03725 0.00000 0.00000 0.00000
|
|
9 6PY -0.03725 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.12247
|
|
11 7PX 0.00000 -0.01191 0.00000 0.00000 0.00000
|
|
12 7PY -0.01191 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.06928
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.65747
|
|
15 8D+1 0.00000 0.81021 0.00000 0.00000 0.00000
|
|
16 8D-1 0.81021 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.82096 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.82096 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.30017
|
|
20 9D+1 0.00000 -0.36077 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.36077 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.43498 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.43498 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.01897
|
|
25 10F+1 0.00000 -0.06459 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.06459 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.07706 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.07706 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.49307
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 1.08517
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.99864
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -0.44807
|
|
35 5PX 0.00000 0.02481 0.00000 0.00000 0.00000
|
|
36 5PY 0.02481 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.04827
|
|
38 6PX 0.00000 -0.03725 0.00000 0.00000 0.00000
|
|
39 6PY -0.03725 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.12247
|
|
41 7PX 0.00000 -0.01191 0.00000 0.00000 0.00000
|
|
42 7PY -0.01191 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.06928
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.65747
|
|
45 8D+1 0.00000 -0.81021 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.81021 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.82096 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.82096 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.30017
|
|
50 9D+1 0.00000 0.36077 0.00000 0.00000 0.00000
|
|
51 9D-1 0.36077 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.43498 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.43498 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01897
|
|
55 10F+1 0.00000 -0.06459 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.06459 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.07706 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.07706 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V
|
|
Eigenvalues -- 9.38859 9.38859 10.01689 10.21523 10.95013
|
|
1 1 F 1S 0.00000 0.00000 0.68817 -0.25023 0.86854
|
|
2 2S 0.00000 0.00000 1.70598 -0.86978 2.22395
|
|
3 3S 0.00000 0.00000 -1.37365 0.29040 -1.71046
|
|
4 4S 0.00000 0.00000 -0.66549 2.02672 -1.58472
|
|
5 5PX -0.03398 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.03398 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.03438 0.34316 0.18066
|
|
8 6PX 0.03023 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.03023 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.18875 -0.67504 -0.33301
|
|
11 7PX 0.15417 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.15417 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.15157 -1.01353 0.57818
|
|
14 8D 0 0.00000 0.00000 0.52266 -0.74085 -0.05816
|
|
15 8D+1 0.79669 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.79669 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.36678 1.10490 0.11774
|
|
20 9D+1 -0.60979 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.60979 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.13948 -0.49616 -0.25297
|
|
25 10F+1 0.32325 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.32325 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.68817 0.25023 -0.86854
|
|
32 2S 0.00000 0.00000 1.70598 0.86978 -2.22395
|
|
33 3S 0.00000 0.00000 -1.37365 -0.29040 1.71046
|
|
34 4S 0.00000 0.00000 -0.66549 -2.02672 1.58472
|
|
35 5PX 0.03398 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.03398 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.03438 0.34316 0.18066
|
|
38 6PX -0.03023 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 -0.03023 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.18875 -0.67504 -0.33301
|
|
41 7PX -0.15417 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 -0.15417 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.15157 -1.01353 0.57818
|
|
44 8D 0 0.00000 0.00000 0.52266 0.74085 0.05816
|
|
45 8D+1 0.79669 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.79669 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.36678 -1.10490 -0.11774
|
|
50 9D+1 -0.60979 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.60979 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.13948 -0.49616 -0.25297
|
|
55 10F+1 -0.32325 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.32325 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00557
|
|
2 2S -0.13530 0.31939
|
|
3 3S 0.00335 0.09663 0.03143
|
|
4 4S -0.08223 0.21125 0.06512 0.14592
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16091
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01168 0.02380 0.00984 0.03465 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.19747
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01023 0.02450 0.01104 0.04148 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13470
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00819 0.01732 0.00727 0.02573 0.00000
|
|
14 8D 0 0.00006 -0.00052 -0.00024 -0.00089 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00080
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00026 0.00019 -0.00030 -0.00235 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00363
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00015 -0.00032 -0.00003 0.00029 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S -0.00231 0.00703 0.00245 0.00950 0.00000
|
|
32 2S 0.00703 -0.01791 -0.00707 -0.02642 0.00000
|
|
33 3S 0.00245 -0.00707 -0.00256 -0.00836 0.00000
|
|
34 4S 0.00950 -0.02642 -0.00836 -0.02163 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.01492
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00240 0.00822 -0.00002 -0.01210 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.01743
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00291 0.01144 0.00010 -0.01613 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.02109
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00305 -0.00628 -0.00389 -0.01795 0.00000
|
|
44 8D 0 -0.00061 0.00143 0.00037 0.00049 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00076
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00131 0.00451 0.00106 0.00070 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00465
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00028 0.00120 0.00031 0.00033 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00101
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.16091
|
|
7 5PZ 0.00000 0.06513
|
|
8 6PX 0.00000 0.00000 0.24234
|
|
9 6PY 0.19747 0.00000 0.00000 0.24234
|
|
10 6PZ 0.00000 0.08632 0.00000 0.00000 0.11458
|
|
11 7PX 0.00000 0.00000 0.16526 0.00000 0.00000
|
|
12 7PY 0.13470 0.00000 0.00000 0.16526 0.00000
|
|
13 7PZ 0.00000 0.05076 0.00000 0.00000 0.06727
|
|
14 8D 0 0.00000 -0.00171 0.00000 0.00000 -0.00227
|
|
15 8D+1 0.00000 0.00000 -0.00099 0.00000 0.00000
|
|
16 8D-1 -0.00080 0.00000 0.00000 -0.00099 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00779 0.00000 0.00000 -0.01040
|
|
20 9D+1 0.00000 0.00000 -0.00448 0.00000 0.00000
|
|
21 9D-1 -0.00363 0.00000 0.00000 -0.00448 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00152 0.00000 0.00000 0.00204
|
|
25 10F+1 0.00000 0.00000 0.00204 0.00000 0.00000
|
|
26 10F-1 0.00166 0.00000 0.00000 0.00204 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00240 0.00000 0.00000 0.00291
|
|
32 2S 0.00000 -0.00822 0.00000 0.00000 -0.01144
|
|
33 3S 0.00000 0.00002 0.00000 0.00000 -0.00010
|
|
34 4S 0.00000 0.01210 0.00000 0.00000 0.01613
|
|
35 5PX 0.00000 0.00000 -0.01743 0.00000 0.00000
|
|
36 5PY -0.01492 0.00000 0.00000 -0.01743 0.00000
|
|
37 5PZ 0.00000 -0.06209 0.00000 0.00000 -0.08291
|
|
38 6PX 0.00000 0.00000 -0.02031 0.00000 0.00000
|
|
39 6PY -0.01743 0.00000 0.00000 -0.02031 0.00000
|
|
40 6PZ 0.00000 -0.08291 0.00000 0.00000 -0.11075
|
|
41 7PX 0.00000 0.00000 -0.02515 0.00000 0.00000
|
|
42 7PY -0.02109 0.00000 0.00000 -0.02515 0.00000
|
|
43 7PZ 0.00000 -0.04971 0.00000 0.00000 -0.06610
|
|
44 8D 0 0.00000 -0.00152 0.00000 0.00000 -0.00206
|
|
45 8D+1 0.00000 0.00000 0.00094 0.00000 0.00000
|
|
46 8D-1 0.00076 0.00000 0.00000 0.00094 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00738 0.00000 0.00000 -0.00994
|
|
50 9D+1 0.00000 0.00000 0.00573 0.00000 0.00000
|
|
51 9D-1 0.00465 0.00000 0.00000 0.00573 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00144 0.00000 0.00000 -0.00194
|
|
55 10F+1 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
56 10F-1 0.00101 0.00000 0.00000 0.00125 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.11322
|
|
12 7PY 0.00000 0.11322
|
|
13 7PZ 0.00000 0.00000 0.04007
|
|
14 8D 0 0.00000 0.00000 -0.00128 0.00005
|
|
15 8D+1 -0.00063 0.00000 0.00000 0.00000 0.00001
|
|
16 8D-1 0.00000 -0.00063 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 -0.00594 0.00022 0.00000
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20 9D+1 -0.00277 0.00000 0.00000 0.00000 0.00004
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21 9D-1 0.00000 -0.00277 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 0.00115 -0.00004 0.00000
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25 10F+1 0.00133 0.00000 0.00000 0.00000 -0.00001
|
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26 10F-1 0.00000 0.00133 0.00000 0.00000 0.00000
|
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 2 F 1S 0.00000 0.00000 -0.00305 -0.00061 0.00000
|
|
32 2S 0.00000 0.00000 0.00628 0.00143 0.00000
|
|
33 3S 0.00000 0.00000 0.00389 0.00037 0.00000
|
|
34 4S 0.00000 0.00000 0.01795 0.00049 0.00000
|
|
35 5PX -0.02109 0.00000 0.00000 0.00000 -0.00076
|
|
36 5PY 0.00000 -0.02109 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.04971 0.00152 0.00000
|
|
38 6PX -0.02515 0.00000 0.00000 0.00000 -0.00094
|
|
39 6PY 0.00000 -0.02515 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.06610 0.00206 0.00000
|
|
41 7PX -0.02481 0.00000 0.00000 0.00000 -0.00059
|
|
42 7PY 0.00000 -0.02481 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.03971 0.00122 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00122 0.00004 0.00000
|
|
45 8D+1 0.00059 0.00000 0.00000 0.00000 -0.00001
|
|
46 8D-1 0.00000 0.00059 0.00000 0.00000 0.00000
|
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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49 9D 0 0.00000 0.00000 -0.00580 0.00019 0.00000
|
|
50 9D+1 0.00367 0.00000 0.00000 0.00000 -0.00004
|
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51 9D-1 0.00000 0.00367 0.00000 0.00000 0.00000
|
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00112 0.00004 0.00000
|
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55 10F+1 0.00075 0.00000 0.00000 0.00000 -0.00001
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56 10F-1 0.00000 0.00075 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00001
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
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19 9D 0 0.00000 0.00000 0.00000 0.00100
|
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
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21 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 10F 0 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00131 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00451 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00106 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00070 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00465
|
|
36 5PY -0.00076 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00738 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00573
|
|
39 6PY -0.00094 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00994 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00367
|
|
42 7PY -0.00059 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00580 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
46 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00095 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
51 9D-1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
56 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00024
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00004
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
26 10F-1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00120 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00033 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00101
|
|
36 5PY -0.00465 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00144 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00125
|
|
39 6PY -0.00573 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00194 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
42 7PY -0.00367 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00112 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
46 8D-1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
51 9D-1 -0.00023 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
56 10F-1 -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00003
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00101 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00125 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 F 1S 1.00557
|
|
32 2S -0.13530 0.31939
|
|
33 3S 0.00335 0.09663 0.03143
|
|
34 4S -0.08223 0.21125 0.06512 0.14592
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.16091
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.01168 -0.02380 -0.00984 -0.03465 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.19747
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.01023 -0.02450 -0.01104 -0.04148 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.13470
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00819 -0.01732 -0.00727 -0.02573 0.00000
|
|
44 8D 0 0.00006 -0.00052 -0.00024 -0.00089 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00026 0.00019 -0.00030 -0.00235 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00363
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00015 0.00032 0.00003 -0.00029 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.16091
|
|
37 5PZ 0.00000 0.06513
|
|
38 6PX 0.00000 0.00000 0.24234
|
|
39 6PY 0.19747 0.00000 0.00000 0.24234
|
|
40 6PZ 0.00000 0.08632 0.00000 0.00000 0.11458
|
|
41 7PX 0.00000 0.00000 0.16526 0.00000 0.00000
|
|
42 7PY 0.13470 0.00000 0.00000 0.16526 0.00000
|
|
43 7PZ 0.00000 0.05076 0.00000 0.00000 0.06727
|
|
44 8D 0 0.00000 0.00171 0.00000 0.00000 0.00227
|
|
45 8D+1 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
46 8D-1 0.00080 0.00000 0.00000 0.00099 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00779 0.00000 0.00000 0.01040
|
|
50 9D+1 0.00000 0.00000 0.00448 0.00000 0.00000
|
|
51 9D-1 0.00363 0.00000 0.00000 0.00448 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00152 0.00000 0.00000 0.00204
|
|
55 10F+1 0.00000 0.00000 0.00204 0.00000 0.00000
|
|
56 10F-1 0.00166 0.00000 0.00000 0.00204 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.11322
|
|
42 7PY 0.00000 0.11322
|
|
43 7PZ 0.00000 0.00000 0.04007
|
|
44 8D 0 0.00000 0.00000 0.00128 0.00005
|
|
45 8D+1 0.00063 0.00000 0.00000 0.00000 0.00001
|
|
46 8D-1 0.00000 0.00063 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00594 0.00022 0.00000
|
|
50 9D+1 0.00277 0.00000 0.00000 0.00000 0.00004
|
|
51 9D-1 0.00000 0.00277 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00115 0.00004 0.00000
|
|
55 10F+1 0.00133 0.00000 0.00000 0.00000 0.00001
|
|
56 10F-1 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00001
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00100
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
56 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00024
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00004
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
56 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00003
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00557
|
|
2 2S -0.13530 0.31939
|
|
3 3S 0.00335 0.09663 0.03143
|
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37 5PZ 0.01168 -0.02380 -0.00984 -0.03465 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.19747
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.01023 -0.02450 -0.01104 -0.04148 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.13470
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00819 -0.01732 -0.00727 -0.02573 0.00000
|
|
44 8D 0 0.00006 -0.00052 -0.00024 -0.00089 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00026 0.00019 -0.00030 -0.00235 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00363
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00015 0.00032 0.00003 -0.00029 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.16091
|
|
37 5PZ 0.00000 0.06513
|
|
38 6PX 0.00000 0.00000 0.24234
|
|
39 6PY 0.19747 0.00000 0.00000 0.24234
|
|
40 6PZ 0.00000 0.08632 0.00000 0.00000 0.11458
|
|
41 7PX 0.00000 0.00000 0.16526 0.00000 0.00000
|
|
42 7PY 0.13470 0.00000 0.00000 0.16526 0.00000
|
|
43 7PZ 0.00000 0.05076 0.00000 0.00000 0.06727
|
|
44 8D 0 0.00000 0.00171 0.00000 0.00000 0.00227
|
|
45 8D+1 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
46 8D-1 0.00080 0.00000 0.00000 0.00099 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00779 0.00000 0.00000 0.01040
|
|
50 9D+1 0.00000 0.00000 0.00448 0.00000 0.00000
|
|
51 9D-1 0.00363 0.00000 0.00000 0.00448 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00152 0.00000 0.00000 0.00204
|
|
55 10F+1 0.00000 0.00000 0.00204 0.00000 0.00000
|
|
56 10F-1 0.00166 0.00000 0.00000 0.00204 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.11322
|
|
42 7PY 0.00000 0.11322
|
|
43 7PZ 0.00000 0.00000 0.04007
|
|
44 8D 0 0.00000 0.00000 0.00128 0.00005
|
|
45 8D+1 0.00063 0.00000 0.00000 0.00000 0.00001
|
|
46 8D-1 0.00000 0.00063 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00594 0.00022 0.00000
|
|
50 9D+1 0.00277 0.00000 0.00000 0.00000 0.00004
|
|
51 9D-1 0.00000 0.00277 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00115 0.00004 0.00000
|
|
55 10F+1 0.00133 0.00000 0.00000 0.00000 0.00001
|
|
56 10F-1 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00001
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00100
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
56 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00024
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00004
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
56 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00003
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.01114
|
|
2 2S -0.02736 0.63878
|
|
3 3S 0.00356 0.14532 0.06285
|
|
4 4S -0.02425 0.34983 0.06777 0.29185
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.32182
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.23520
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05318
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00002 0.00000 0.00037 0.00000
|
|
32 2S 0.00002 -0.00196 -0.00017 -0.00944 0.00000
|
|
33 3S 0.00000 -0.00017 0.00000 -0.00138 0.00000
|
|
34 4S 0.00037 -0.00944 -0.00138 -0.01520 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00022 0.00000 -0.00118 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00003 0.00273 0.00001 -0.00678 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00153
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00036 -0.00507 -0.00176 -0.01942 0.00000
|
|
44 8D 0 0.00000 0.00005 0.00000 0.00002 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00004 0.00166 0.00018 0.00023 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00011 0.00001 0.00002 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.32182
|
|
7 5PZ 0.00000 0.13025
|
|
8 6PX 0.00000 0.00000 0.48468
|
|
9 6PY 0.23520 0.00000 0.00000 0.48468
|
|
10 6PZ 0.00000 0.10282 0.00000 0.00000 0.22916
|
|
11 7PX 0.00000 0.00000 0.21181 0.00000 0.00000
|
|
12 7PY 0.05318 0.00000 0.00000 0.21181 0.00000
|
|
13 7PZ 0.00000 0.02004 0.00000 0.00000 0.08623
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
32 2S 0.00000 0.00022 0.00000 0.00000 0.00273
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
34 4S 0.00000 -0.00118 0.00000 0.00000 -0.00678
|
|
35 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
37 5PZ 0.00000 0.00006 0.00000 0.00000 0.00665
|
|
38 6PX 0.00000 0.00000 -0.00176 0.00000 0.00000
|
|
39 6PY -0.00016 0.00000 0.00000 -0.00176 0.00000
|
|
40 6PZ 0.00000 0.00665 0.00000 0.00000 0.05059
|
|
41 7PX 0.00000 0.00000 -0.00778 0.00000 0.00000
|
|
42 7PY -0.00153 0.00000 0.00000 -0.00778 0.00000
|
|
43 7PZ 0.00000 0.00861 0.00000 0.00000 0.03769
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
45 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00131 0.00000 0.00000 0.00561
|
|
50 9D+1 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
51 9D-1 0.00020 0.00000 0.00000 0.00137 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00005 0.00000 0.00000 0.00036
|
|
55 10F+1 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
56 10F-1 0.00001 0.00000 0.00000 0.00010 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.22644
|
|
12 7PY 0.00000 0.22644
|
|
13 7PZ 0.00000 0.00000 0.08014
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00010
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.00507 0.00005 0.00000
|
|
33 3S 0.00000 0.00000 -0.00176 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -0.01942 0.00002 0.00000
|
|
35 5PX -0.00153 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 -0.00153 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00861 0.00000 0.00000
|
|
38 6PX -0.00778 0.00000 0.00000 0.00000 0.00002
|
|
39 6PY 0.00000 -0.00778 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.03769 0.00019 0.00000
|
|
41 7PX -0.01980 0.00000 0.00000 0.00000 0.00003
|
|
42 7PY 0.00000 -0.01980 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.02655 0.00006 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
45 8D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00102 0.00003 0.00000
|
|
50 9D+1 0.00140 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00140 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
55 10F+1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00002
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00201
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
21 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00166 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00131 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00137
|
|
39 6PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00561 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00140
|
|
42 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00102 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00047
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
36 5PY 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
39 6PY 0.00137 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
42 7PY 0.00140 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
51 9D-1 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00005
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 F 1S 2.01114
|
|
32 2S -0.02736 0.63878
|
|
33 3S 0.00356 0.14532 0.06285
|
|
34 4S -0.02425 0.34983 0.06777 0.29185
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.32182
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.23520
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.05318
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.32182
|
|
37 5PZ 0.00000 0.13025
|
|
38 6PX 0.00000 0.00000 0.48468
|
|
39 6PY 0.23520 0.00000 0.00000 0.48468
|
|
40 6PZ 0.00000 0.10282 0.00000 0.00000 0.22916
|
|
41 7PX 0.00000 0.00000 0.21181 0.00000 0.00000
|
|
42 7PY 0.05318 0.00000 0.00000 0.21181 0.00000
|
|
43 7PZ 0.00000 0.02004 0.00000 0.00000 0.08623
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.22644
|
|
42 7PY 0.00000 0.22644
|
|
43 7PZ 0.00000 0.00000 0.08014
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00010
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00002
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00201
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00047
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00005
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.96376 0.98188 0.98188 0.00000
|
|
2 2S 1.09474 0.54737 0.54737 0.00000
|
|
3 3S 0.27639 0.13820 0.13820 0.00000
|
|
4 4S 0.63245 0.31622 0.31622 0.00000
|
|
5 5PX 0.60871 0.30435 0.30435 0.00000
|
|
6 5PY 0.60871 0.30435 0.30435 0.00000
|
|
7 5PZ 0.26884 0.13442 0.13442 0.00000
|
|
8 6PX 0.92350 0.46175 0.46175 0.00000
|
|
9 6PY 0.92350 0.46175 0.46175 0.00000
|
|
10 6PZ 0.51523 0.25762 0.25762 0.00000
|
|
11 7PX 0.46381 0.23191 0.23191 0.00000
|
|
12 7PY 0.46381 0.23191 0.23191 0.00000
|
|
13 7PZ 0.23445 0.11723 0.11723 0.00000
|
|
14 8D 0 0.00069 0.00034 0.00034 0.00000
|
|
15 8D+1 0.00012 0.00006 0.00006 0.00000
|
|
16 8D-1 0.00012 0.00006 0.00006 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01275 0.00638 0.00638 0.00000
|
|
20 9D+1 0.00363 0.00182 0.00182 0.00000
|
|
21 9D-1 0.00363 0.00182 0.00182 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00069 0.00035 0.00035 0.00000
|
|
25 10F+1 0.00023 0.00012 0.00012 0.00000
|
|
26 10F-1 0.00023 0.00012 0.00012 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 1.96376 0.98188 0.98188 0.00000
|
|
32 2S 1.09474 0.54737 0.54737 0.00000
|
|
33 3S 0.27639 0.13820 0.13820 0.00000
|
|
34 4S 0.63245 0.31622 0.31622 0.00000
|
|
35 5PX 0.60871 0.30435 0.30435 0.00000
|
|
36 5PY 0.60871 0.30435 0.30435 0.00000
|
|
37 5PZ 0.26884 0.13442 0.13442 0.00000
|
|
38 6PX 0.92350 0.46175 0.46175 0.00000
|
|
39 6PY 0.92350 0.46175 0.46175 0.00000
|
|
40 6PZ 0.51523 0.25762 0.25762 0.00000
|
|
41 7PX 0.46381 0.23191 0.23191 0.00000
|
|
42 7PY 0.46381 0.23191 0.23191 0.00000
|
|
43 7PZ 0.23445 0.11723 0.11723 0.00000
|
|
44 8D 0 0.00069 0.00034 0.00034 0.00000
|
|
45 8D+1 0.00012 0.00006 0.00006 0.00000
|
|
46 8D-1 0.00012 0.00006 0.00006 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.01275 0.00638 0.00638 0.00000
|
|
50 9D+1 0.00363 0.00182 0.00182 0.00000
|
|
51 9D-1 0.00363 0.00182 0.00182 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00069 0.00035 0.00035 0.00000
|
|
55 10F+1 0.00023 0.00012 0.00012 0.00000
|
|
56 10F-1 0.00023 0.00012 0.00012 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 F 8.962613 0.037387
|
|
2 F 0.037387 8.962613
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 51.4420
|
|
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= -9.4045 YY= -9.4045 ZZ= -8.7456
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.2196 YY= -0.2196 ZZ= 0.4392
|
|
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= -5.2678 YYYY= -5.2678 ZZZZ= -28.2957 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.7559 XXZZ= -6.2923 YYZZ= -6.2923
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.088304452486D+01 E-N=-5.381987115505D+02 KE= 1.985758141439D+02
|
|
Symmetry AG KE= 8.807559959117D+01
|
|
Symmetry B1G KE= 1.714599318062D-34
|
|
Symmetry B2G KE= 7.381718468606D+00
|
|
Symmetry B3G KE= 7.381718468606D+00
|
|
Symmetry AU KE= 2.909475590484D-34
|
|
Symmetry B1U KE= 8.335061230451D+01
|
|
Symmetry B2U KE= 6.193082655515D+00
|
|
Symmetry B3U KE= 6.193082655515D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -26.426369 37.258170
|
|
2 (SGU)--O -26.426122 37.254267
|
|
3 (SGG)--O -1.776536 3.667246
|
|
4 (SGU)--O -1.490576 4.421040
|
|
5 (PIU)--O -0.814227 3.096541
|
|
6 (PIU)--O -0.814227 3.096541
|
|
7 (SGG)--O -0.758824 3.112384
|
|
8 (PIG)--O -0.659795 3.690859
|
|
9 (PIG)--O -0.659795 3.690859
|
|
10 (SGU)--V 0.113380 4.014990
|
|
11 (SGU)--V 0.835128 2.497532
|
|
12 (PIU)--V 0.870038 2.381023
|
|
13 (PIU)--V 0.870038 2.381023
|
|
14 (SGG)--V 0.977035 2.243340
|
|
15 (PIG)--V 0.999554 2.173113
|
|
16 (PIG)--V 0.999554 2.173113
|
|
17 (SGG)--V 1.168538 3.041635
|
|
18 (SGU)--V 1.746327 3.588098
|
|
19 (PIU)--V 1.882391 2.752784
|
|
20 (PIU)--V 1.882391 2.752784
|
|
21 (DLTG)--V 2.080932 2.841234
|
|
22 (DLTG)--V 2.080932 2.841234
|
|
23 (DLTU)--V 2.330622 3.127724
|
|
24 (DLTU)--V 2.330622 3.127724
|
|
25 (SGG)--V 2.416360 4.235912
|
|
26 (PIG)--V 2.847312 3.737997
|
|
27 (PIG)--V 2.847312 3.737997
|
|
28 (SGU)--V 3.312956 5.130360
|
|
29 (SGG)--V 4.801257 11.772817
|
|
30 (PIU)--V 4.898874 11.781488
|
|
31 (PIU)--V 4.898874 11.781488
|
|
32 (PIG)--V 5.087322 11.993042
|
|
33 (PIG)--V 5.087322 11.993042
|
|
34 (SGU)--V 5.792493 11.589093
|
|
35 (PIU)--V 6.863098 8.276746
|
|
36 (PIU)--V 6.863098 8.276746
|
|
37 (SGG)--V 6.892516 8.786946
|
|
38 (DLTG)--V 7.127186 8.465092
|
|
39 (DLTG)--V 7.127186 8.465092
|
|
40 (PHIU)--V 7.313885 8.609218
|
|
41 (PHIU)--V 7.313885 8.609218
|
|
42 (PHIG)--V 7.347174 8.643829
|
|
43 (PHIG)--V 7.347174 8.643829
|
|
44 (DLTU)--V 7.453754 8.831479
|
|
45 (DLTU)--V 7.453754 8.831479
|
|
46 (PIG)--V 7.843652 9.691457
|
|
47 (PIG)--V 7.843652 9.691457
|
|
48 (SGU)--V 8.197287 11.656190
|
|
49 (DLTG)--V 8.703890 12.367745
|
|
50 (DLTG)--V 8.703890 12.367745
|
|
51 (PIU)--V 8.712329 12.414991
|
|
52 (PIU)--V 8.712329 12.414991
|
|
53 (DLTU)--V 8.862384 12.482758
|
|
54 (DLTU)--V 8.862384 12.482758
|
|
55 (SGG)--V 8.991046 19.124446
|
|
56 (PIG)--V 9.388585 12.672221
|
|
57 (PIG)--V 9.388585 12.672221
|
|
58 (SGG)--V 10.016885 25.038126
|
|
59 (SGU)--V 10.215233 14.801910
|
|
60 (SGU)--V 10.950129 32.540580
|
|
Total kinetic energy from orbitals= 1.985758141439D+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
|
|
2 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 17:16:28 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\F2\LOOS\01-Apr-2019\0\\#
|
|
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio
|
|
n=ES64L-G09RevD.01\State=1-SGG\HF=-198.7548735\MP2=-199.2745791\MP3=-1
|
|
99.2731193\PUHF=-198.7548735\PMP2-0=-199.2745791\MP4SDQ=-199.2799468\C
|
|
CSD=-199.2782754\CCSD(T)=-199.2956602\RMSD=2.138e-09\PG=D*H [C*(F1.F1)
|
|
]\\@
|
|
|
|
|
|
MARY HAD A LITTLE LAMB
|
|
HIS FEET WERE BLACK AS SOOT,
|
|
AND EVERYWHERE THAT MARY WENT
|
|
HIS SOOTY FOOT HE PUT.
|
|
|
|
-- NONAME
|
|
Job cpu time: 0 days 0 hours 8 minutes 9.0 seconds.
|
|
File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 17:16:28 2019.
|