5722 lines
380 KiB
Plaintext
5722 lines
380 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=P.inp
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Output=P.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-65113.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 65114.
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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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%mem=100GB
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%nproc=24
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Will use up to 24 processors via shared memory.
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-------------------------------------
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#p ROCCSD(T) cc-pV5Z 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=3,11=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 14:20:03 2019, MaxMem= 13421772800 cpu: 2.3
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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 = 4
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P
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 31
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AtmWgt= 30.9737634
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 1.1316000
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AtZNuc= 15.0000000
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Leave Link 101 at Mon Apr 1 14:20:03 2019, MaxMem= 13421772800 cpu: 1.4
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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 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry P(4)
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Framework group OH[O(P)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 14:20:03 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 19 primitive shells out of 82 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.4666000000D+07 0.1970939172D-05
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0.6986000000D+06 0.1530658335D-04
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0.1590000000D+06 0.8051472125D-04
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0.4504000000D+05 0.3398853189D-03
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0.1472000000D+05 0.1233440698D-02
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0.5323000000D+04 0.4015156035D-02
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0.2076000000D+04 0.1191747314D-01
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0.8611000000D+03 0.3226437227D-01
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0.3757000000D+03 0.7869568366D-01
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0.1708000000D+03 0.1665160497D+00
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0.8029000000D+02 0.2831159759D+00
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0.3877000000D+02 0.3319569478D+00
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0.1893000000D+02 0.2033149624D+00
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0.8796000000D+01 0.3846992737D-01
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Atom P1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.5323000000D+04 -0.1935584121D-04
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0.2076000000D+04 -0.8439863534D-04
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0.8611000000D+03 -0.7561356282D-03
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0.3757000000D+03 -0.3657688669D-02
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0.1708000000D+03 -0.1870196433D-01
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0.8029000000D+02 -0.6665435337D-01
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0.3877000000D+02 -0.1874272882D+00
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0.1893000000D+02 -0.2104816355D+00
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0.8796000000D+01 0.2520346022D+00
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0.4358000000D+01 0.9770389603D+00
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Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.8611000000D+03 -0.5260530365D-04
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0.1708000000D+03 -0.5028365801D-03
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0.8029000000D+02 0.1503583748D-03
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0.3877000000D+02 -0.5443116137D-03
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0.1893000000D+02 0.9644251458D-02
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0.8796000000D+01 -0.1907964846D-01
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0.4358000000D+01 -0.1485773861D+00
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0.2174000000D+01 -0.8526413233D+00
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1095000000D+01 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.4400000000D+00 0.1000000000D+01
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Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1945000000D+00 0.1000000000D+01
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Atom P1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
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0.8376000000D-01 0.1000000000D+01
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Atom P1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.2010000000D+04 0.4450465292D-03
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0.4763000000D+03 0.3718613079D-02
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0.1544000000D+03 0.2049128349D-01
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0.5851000000D+02 0.7442901218D-01
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0.2440000000D+02 0.2087777832D+00
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0.1080000000D+02 0.3601564470D+00
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0.4913000000D+01 0.4859836581D+00
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Atom P1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1544000000D+03 0.3366361462D-03
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0.5851000000D+02 -0.5157379582D-02
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0.2440000000D+02 -0.2794246488D-01
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0.1080000000D+02 -0.1477521304D+00
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0.4913000000D+01 -0.2557346155D+00
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0.2269000000D+01 -0.6656291596D+00
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Atom P1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
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0.1043000000D+01 0.1000000000D+01
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Atom P1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
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0.4313000000D+00 0.1000000000D+01
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Atom P1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
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0.1767000000D+00 0.1000000000D+01
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Atom P1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
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0.7009000000D-01 0.1000000000D+01
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Atom P1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
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0.1660000000D+00 0.1000000000D+01
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Atom P1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
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0.4180000000D+00 0.1000000000D+01
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Atom P1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
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0.1054000000D+01 0.1000000000D+01
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Atom P1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
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0.2656000000D+01 0.1000000000D+01
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Atom P1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
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0.2190000000D+00 0.1000000000D+01
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Atom P1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
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0.4500000000D+00 0.1000000000D+01
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Atom P1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
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0.9230000000D+00 0.1000000000D+01
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Atom P1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
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0.4120000000D+00 0.1000000000D+01
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Atom P1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
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0.9030000000D+00 0.1000000000D+01
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Atom P1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000
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0.7450000000D+00 0.1000000000D+01
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There are 31 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 21 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 21 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 21 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 21 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 15 symmetry adapted basis functions of B1U symmetry.
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There are 15 symmetry adapted basis functions of B2U symmetry.
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There are 15 symmetry adapted basis functions of B3U symmetry.
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95 basis functions, 192 primitive gaussians, 130 cartesian basis functions
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9 alpha electrons 6 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 14:20:03 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 95 RedAO= T EigKep= 6.27D-03 NBF= 21 8 8 8 5 15 15 15
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NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 5 15 15 15
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Leave Link 302 at Mon Apr 1 14:20:03 2019, MaxMem= 13421772800 cpu: 6.7
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||
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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 14:20:03 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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|
ExpMin= 7.01D-02 ExpMax= 4.67D+06 ExpMxC= 2.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -340.233451976564
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
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(T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
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(A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG)
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(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
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(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U)
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(T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
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(EU) (EU) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) (T2G)
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(T2G) (T2G) (EG) (EG) (A1G) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (A1G)
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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Mon Apr 1 14:20:04 2019, MaxMem= 13421772800 cpu: 19.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27019048.
|
||
|
IVT= 74379 IEndB= 74379 NGot= 13421772800 MDV= 13419037789
|
||
|
LenX= 13419037789 LenY= 13419020448
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -340.695161208016
|
||
|
DIIS: error= 8.19D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -340.695161208016 IErMin= 1 ErrMin= 8.19D-02
|
||
|
ErrMax= 8.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.27D-01
|
||
|
IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.320 Goal= None Shift= 0.000
|
||
|
GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=2.18D-03 MaxDP=8.82D-02 OVMax= 8.26D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -340.705490430414 Delta-E= -0.010329222397 Rises=F Damp=T
|
||
|
DIIS: error= 3.99D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -340.705490430414 IErMin= 2 ErrMin= 3.99D-02
|
||
|
ErrMax= 3.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-02 BMatP= 1.27D-01
|
||
|
IDIUse=3 WtCom= 6.01D-01 WtEn= 3.99D-01
|
||
|
Coeff-Com: -0.929D+00 0.193D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.558D+00 0.156D+01
|
||
|
Gap= 0.310 Goal= None Shift= 0.000
|
||
|
RMSDP=1.13D-03 MaxDP=4.83D-02 DE=-1.03D-02 OVMax= 7.54D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -340.714320005561 Delta-E= -0.008829575147 Rises=F Damp=F
|
||
|
DIIS: error= 8.07D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -340.714320005561 IErMin= 3 ErrMin= 8.07D-03
|
||
|
ErrMax= 8.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-03 BMatP= 3.37D-02
|
||
|
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.07D-02
|
||
|
Coeff-Com: -0.397D+00 0.738D+00 0.660D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.365D+00 0.678D+00 0.687D+00
|
||
|
Gap= 0.317 Goal= None Shift= 0.000
|
||
|
RMSDP=1.11D-03 MaxDP=5.14D-02 DE=-8.83D-03 OVMax= 4.31D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -340.718442663491 Delta-E= -0.004122657930 Rises=F Damp=F
|
||
|
DIIS: error= 1.66D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -340.718442663491 IErMin= 4 ErrMin= 1.66D-03
|
||
|
ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.21D-03
|
||
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
|
||
|
Coeff-Com: -0.166D-01 0.338D-01-0.185D+00 0.117D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.164D-01 0.332D-01-0.182D+00 0.117D+01
|
||
|
Gap= 0.316 Goal= None Shift= 0.000
|
||
|
RMSDP=3.55D-04 MaxDP=1.73D-02 DE=-4.12D-03 OVMax= 1.22D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -340.718673173744 Delta-E= -0.000230510253 Rises=F Damp=F
|
||
|
DIIS: error= 2.74D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -340.718673173744 IErMin= 5 ErrMin= 2.74D-04
|
||
|
ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.08D-04
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03
|
||
|
Coeff-Com: -0.217D-01 0.397D-01 0.409D-01-0.106D+00 0.105D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.217D-01 0.396D-01 0.408D-01-0.106D+00 0.105D+01
|
||
|
Gap= 0.316 Goal= None Shift= 0.000
|
||
|
RMSDP=3.23D-05 MaxDP=1.36D-03 DE=-2.31D-04 OVMax= 5.77D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -340.718673803024 Delta-E= -0.000000629280 Rises=F Damp=F
|
||
|
DIIS: error= 1.23D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -340.718673803024 IErMin= 6 ErrMin= 1.23D-04
|
||
|
ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-07 BMatP= 1.88D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
|
||
|
Coeff-Com: 0.583D-02-0.103D-01-0.172D-01-0.444D-01-0.841D-01 0.115D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.582D-02-0.102D-01-0.172D-01-0.443D-01-0.840D-01 0.115D+01
|
||
|
Gap= 0.317 Goal= None Shift= 0.000
|
||
|
RMSDP=3.65D-05 MaxDP=1.75D-03 DE=-6.29D-07 OVMax= 1.33D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -340.718675281748 Delta-E= -0.000001478724 Rises=F Damp=F
|
||
|
DIIS: error= 3.38D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -340.718675281748 IErMin= 7 ErrMin= 3.38D-05
|
||
|
ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 6.93D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.888D-04 0.101D-03 0.216D-02 0.116D-01-0.271D-01 0.126D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: -0.888D-04 0.101D-03 0.216D-02 0.116D-01-0.271D-01 0.126D-01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.317 Goal= None Shift= 0.000
|
||
|
RMSDP=7.63D-06 MaxDP=3.85D-04 DE=-1.48D-06 OVMax= 2.68D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -340.718675375143 Delta-E= -0.000000093395 Rises=F Damp=F
|
||
|
DIIS: error= 5.26D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -340.718675375143 IErMin= 8 ErrMin= 5.26D-07
|
||
|
ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 4.32D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.330D-04 0.647D-04-0.836D-04-0.100D-02 0.300D-02-0.723D-02
|
||
|
Coeff-Com: -0.785D-01 0.108D+01
|
||
|
Coeff: -0.330D-04 0.647D-04-0.836D-04-0.100D-02 0.300D-02-0.723D-02
|
||
|
Coeff: -0.785D-01 0.108D+01
|
||
|
Gap= 0.317 Goal= None Shift= 0.000
|
||
|
RMSDP=1.27D-07 MaxDP=5.52D-06 DE=-9.34D-08 OVMax= 3.30D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -340.718675375175 Delta-E= -0.000000000032 Rises=F Damp=F
|
||
|
DIIS: error= 1.85D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -340.718675375175 IErMin= 9 ErrMin= 1.85D-07
|
||
|
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 1.51D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.563D-06-0.755D-06-0.121D-04 0.102D-04-0.479D-04-0.480D-03
|
||
|
Coeff-Com: 0.189D-02 0.986D-02 0.989D+00
|
||
|
Coeff: 0.563D-06-0.755D-06-0.121D-04 0.102D-04-0.479D-04-0.480D-03
|
||
|
Coeff: 0.189D-02 0.986D-02 0.989D+00
|
||
|
Gap= 0.317 Goal= None Shift= 0.000
|
||
|
RMSDP=4.12D-08 MaxDP=1.98D-06 DE=-3.20D-11 OVMax= 1.56D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -340.718675375178 Delta-E= -0.000000000003 Rises=F Damp=F
|
||
|
DIIS: error= 4.53D-09 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -340.718675375178 IErMin=10 ErrMin= 4.53D-09
|
||
|
ErrMax= 4.53D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-16 BMatP= 1.45D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.613D-07 0.100D-06 0.656D-06-0.202D-05 0.752D-05 0.474D-04
|
||
|
Coeff-Com: -0.538D-03-0.343D-02-0.105D+00 0.111D+01
|
||
|
Coeff: -0.613D-07 0.100D-06 0.656D-06-0.202D-05 0.752D-05 0.474D-04
|
||
|
Coeff: -0.538D-03-0.343D-02-0.105D+00 0.111D+01
|
||
|
Gap= 0.317 Goal= None Shift= 0.000
|
||
|
RMSDP=1.31D-09 MaxDP=6.92D-08 DE=-2.84D-12 OVMax= 2.76D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -340.718675375 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.13D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.407189738561D+02 PE=-8.122217580068D+02 EE= 1.307841087755D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 3.7500, after 3.7500
|
||
|
Leave Link 502 at Mon Apr 1 14:20:18 2019, MaxMem= 13421772800 cpu: 329.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||
|
ExpMin= 7.01D-02 ExpMax= 4.67D+06 ExpMxC= 2.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
DSYEVD-2 returned Info= 191 IAlg= 4 N= 95 NDim= 95 NE2= 141281007 trying DSYEV.
|
||
|
Largest valence mixing into a core orbital is 5.12D-04
|
||
|
Largest core mixing into a valence orbital is 1.91D-04
|
||
|
Largest valence mixing into a core orbital is 5.97D-04
|
||
|
Largest core mixing into a valence orbital is 2.77D-04
|
||
|
Range of M.O.s used for correlation: 6 95
|
||
|
NBasis= 95 NAE= 9 NBE= 6 NFC= 5 NFV= 0
|
||
|
NROrb= 90 NOA= 4 NOB= 1 NVA= 86 NVB= 89
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.12570239D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.12570465D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2551851373D-03
|
||
|
Leave Link 801 at Mon Apr 1 14:20:25 2019, MaxMem= 13421772800 cpu: 157.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 13421194150
|
||
|
LASXX= 177067 LTotXX= 177067 LenRXX= 177067
|
||
|
LTotAB= 184967 MaxLAS= 3065400 LenRXY= 3065400
|
||
|
NonZer= 3293280 LenScr= 5308416 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 8550883
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 13421194150
|
||
|
LASXX= 45667 LTotXX= 45667 LenRXX= 766350
|
||
|
LTotAB= 43635 MaxLAS= 766350 LenRXY= 43635
|
||
|
NonZer= 823320 LenScr= 1769472 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2579457
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(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 = 0.1228060365D-01 E2= -0.2414915552D-01
|
||
|
alpha-beta T2 = 0.3301424732D-01 E2= -0.6753808961D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1022479800D+01
|
||
|
E2 = -0.9194243027D-01 EUMP2 = -0.34081061780545D+03
|
||
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||
|
E(PUHF)= -0.34071867538D+03 E(PMP2)= -0.34081061781D+03
|
||
|
Leave Link 804 at Mon Apr 1 14:20:29 2019, MaxMem= 13421772800 cpu: 107.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 5 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=26869539.
|
||
|
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= 4560 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= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
MP4(R+Q)= 0.17281423D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.4128535D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0888160557
|
||
|
E3= -0.14052105D-01 EROMP3= -0.34082466991D+03
|
||
|
E4(SDQ)= -0.10256834D-02 ROMP4(SDQ)= -0.34082569559D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.88705946E-01 E(Corr)= -340.80738132
|
||
|
NORM(A)= 0.10207234D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.2546375D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0909195385
|
||
|
DE(Corr)= -0.10237417 E(CORR)= -340.82104955 Delta=-1.37D-02
|
||
|
NORM(A)= 0.10219700D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1068510D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1021303849
|
||
|
DE(Corr)= -0.10285043 E(CORR)= -340.82152581 Delta=-4.76D-04
|
||
|
NORM(A)= 0.10296722D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 3.1563121D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1043151235
|
||
|
DE(Corr)= -0.10547730 E(CORR)= -340.82415267 Delta=-2.63D-03
|
||
|
NORM(A)= 0.10314832D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.5811329D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1061569142
|
||
|
DE(Corr)= -0.10604120 E(CORR)= -340.82471657 Delta=-5.64D-04
|
||
|
NORM(A)= 0.10329928D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 2.8570191D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1065555317
|
||
|
DE(Corr)= -0.10646371 E(CORR)= -340.82513908 Delta=-4.23D-04
|
||
|
NORM(A)= 0.10333260D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 4.4620709D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1065547263
|
||
|
DE(Corr)= -0.10655538 E(CORR)= -340.82523075 Delta=-9.17D-05
|
||
|
NORM(A)= 0.10333250D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.5644795D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1065552660
|
||
|
DE(Corr)= -0.10655508 E(CORR)= -340.82523045 Delta= 3.00D-07
|
||
|
NORM(A)= 0.10333255D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 5.3197009D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1065552232
|
||
|
DE(Corr)= -0.10655523 E(CORR)= -340.82523061 Delta=-1.55D-07
|
||
|
NORM(A)= 0.10333254D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.5196632D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1065552208
|
||
|
DE(Corr)= -0.10655523 E(CORR)= -340.82523060 Delta= 5.44D-09
|
||
|
NORM(A)= 0.10333254D+01
|
||
|
CI/CC converged in 10 iterations to DelEn= 5.44D-09 Conv= 1.00D-07 ErrA1= 1.52D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 5.35D-02
|
||
|
Time for triples= 4326.00 seconds.
|
||
|
T4(CCSD)= -0.47665401D-02
|
||
|
T5(CCSD)= 0.46210128D-05
|
||
|
CCSD(T)= -0.34082999252D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Mon Apr 1 14:23:54 2019, MaxMem= 13421772800 cpu: 4727.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||
|
(T1U)
|
||
|
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (EG)
|
||
|
(T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG)
|
||
|
(T2G) (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G)
|
||
|
(T2G) (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (?B)
|
||
|
(?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (T2G)
|
||
|
(T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?C) (?C) (?C)
|
||
|
(?C) (?C) (EU) (EU) (?C) (?C) (?C) (?C) (?A) (?A)
|
||
|
(?A) (A2U) (?A) (?A) (?A) (A1G) (?B) (?B) (?B)
|
||
|
(?B) (?B) (T2G) (?B) (T2G) (T2G) (EG) (EG) (T2G)
|
||
|
(T2G) (T2G) (T1U) (T1U) (T1U) (A1G)
|
||
|
The electronic state is 4-A1G.
|
||
|
Alpha occ. eigenvalues -- -79.97912 -7.52167 -5.41982 -5.41982 -5.41982
|
||
|
Alpha occ. eigenvalues -- -0.83514 -0.39167 -0.39167 -0.39167
|
||
|
Alpha virt. eigenvalues -- 0.19931 0.22132 0.22132 0.22132 0.31730
|
||
|
Alpha virt. eigenvalues -- 0.31730 0.31730 0.31730 0.31730 0.77000
|
||
|
Alpha virt. eigenvalues -- 0.77000 0.77000 0.77000 0.77000 0.77000
|
||
|
Alpha virt. eigenvalues -- 0.77000 1.01948 1.01948 1.01948 1.01948
|
||
|
Alpha virt. eigenvalues -- 1.01948 1.02741 1.02741 1.02741 1.16496
|
||
|
Alpha virt. eigenvalues -- 1.92720 1.92720 1.92720 1.92720 1.92720
|
||
|
Alpha virt. eigenvalues -- 1.92720 1.92720 1.92720 1.92720 1.99550
|
||
|
Alpha virt. eigenvalues -- 1.99550 1.99550 1.99550 1.99550 1.99550
|
||
|
Alpha virt. eigenvalues -- 1.99550 2.90239 2.90239 2.90239 2.90239
|
||
|
Alpha virt. eigenvalues -- 2.90239 3.56125 3.56125 3.56125 4.39066
|
||
|
Alpha virt. eigenvalues -- 4.39066 4.39066 4.39066 4.39066 4.39066
|
||
|
Alpha virt. eigenvalues -- 4.39066 4.39066 4.39066 4.39066 4.39066
|
||
|
Alpha virt. eigenvalues -- 4.44059 4.44059 4.44059 4.44059 4.44059
|
||
|
Alpha virt. eigenvalues -- 4.44059 4.44059 4.60297 5.00862 5.00862
|
||
|
Alpha virt. eigenvalues -- 5.00862 5.00862 5.00862 5.00862 5.00862
|
||
|
Alpha virt. eigenvalues -- 5.00862 5.00862 7.65379 7.65379 7.65379
|
||
|
Alpha virt. eigenvalues -- 7.65379 7.65379 16.53455 16.53455 16.53455
|
||
|
Alpha virt. eigenvalues -- 43.80522
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -79.97912 -7.52167 -5.41982 -5.41982 -5.41982
|
||
|
1 1 P 1S 0.99958 0.27169 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00069 -0.34789 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00184 0.55706 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00042 -0.16513 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00016 -0.00825 0.00000 0.00000 0.00000
|
||
|
6 6S -0.00007 0.00056 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00002 -0.00018 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.50431 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.50431 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.50431
|
||
|
11 9PX 0.00000 0.00000 -0.47502 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 -0.47502 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.47502
|
||
|
14 10PX 0.00000 0.00000 0.10469 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.10469 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.10469
|
||
|
17 11PX 0.00000 0.00000 0.00611 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00611 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00611
|
||
|
20 12PX 0.00000 0.00000 0.00050 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00050 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00050
|
||
|
23 13PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
|
||
|
Eigenvalues -- -0.83514 -0.39167 -0.39167 -0.39167 0.19931
|
||
|
1 1 P 1S 0.07457 0.00000 0.00000 0.00000 0.04598
|
||
|
2 2S -0.10598 0.00000 0.00000 0.00000 -0.03438
|
||
|
3 3S 0.33091 0.00000 0.00000 0.00000 0.29754
|
||
|
4 4S -0.14849 0.00000 0.00000 0.00000 0.27226
|
||
|
5 5S 0.39361 0.00000 0.00000 0.00000 -0.78968
|
||
|
6 6S 0.61730 0.00000 0.00000 0.00000 2.86009
|
||
|
7 7S 0.21462 0.00000 0.00000 0.00000 -2.47913
|
||
|
8 8PX 0.00000 0.00000 -0.12057 0.00000 0.00000
|
||
|
9 8PY 0.00000 -0.12057 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 -0.12057 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.14043 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.14043 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.14043 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.05207 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.05207 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.05207 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.37462 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.37462 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.37462 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.50910 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.50910 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.50910 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.21511 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.21511 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.21511 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 0.22132 0.22132 0.22132 0.31730 0.31730
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.05142 0.00000 0.00000
|
||
|
9 8PY 0.05142 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.05142 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 -0.10553 0.00000 0.00000
|
||
|
12 9PY -0.10553 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 -0.10553 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 -0.14888 0.00000 0.00000
|
||
|
15 10PY -0.14888 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 -0.14888 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.15765 0.00000 0.00000
|
||
|
18 11PY 0.15765 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.15765 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 -1.32683 0.00000 0.00000
|
||
|
21 12PY -1.32683 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 -1.32683 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 1.60800 0.00000 0.00000
|
||
|
24 13PY 1.60800 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 1.60800 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.99836
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.99836 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.05649
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 -0.05649 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.12921
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.12921 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.01097
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.01097 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(EG)--V (EG)--V (T2G)--V V V
|
||
|
Eigenvalues -- 0.31730 0.31730 0.31730 0.77000 0.77000
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 -0.01369 0.99827 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.99836 0.00000 0.00000
|
||
|
29 14D+2 0.99827 0.01369 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00077 -0.05649 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 -0.05649 0.00000 0.00000
|
||
|
34 15D+2 -0.05649 -0.00077 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 -0.00177 0.12919 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.12921 0.00000 0.00000
|
||
|
39 16D+2 0.12919 0.00177 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 -0.00015 0.01097 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.01097 0.00000 0.00000
|
||
|
44 17D+2 0.01097 0.00015 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.13362
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 1.04744 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 1.26588
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 -0.72331 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.04828
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 -0.37847 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.45739
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.26135 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.01557
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.12209 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.14755
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 -0.08431 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V (A2U)--V V V V
|
||
|
Eigenvalues -- 0.77000 0.77000 0.77000 0.77000 0.77000
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 1.26588
|
||
|
47 18F+1 0.34566 0.00000 1.22508 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.72331 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.13362
|
||
|
50 18F-2 0.00000 1.27291 0.00000 0.00000 0.00000
|
||
|
51 18F+3 1.22508 0.00000 -0.34566 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 1.04744 0.00000
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||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.45739
|
||
|
54 19F+1 -0.12490 0.00000 -0.44265 0.00000 0.00000
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||
|
55 19F-1 0.00000 0.00000 0.00000 -0.26135 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.04828
|
||
|
57 19F-2 0.00000 -0.45994 0.00000 0.00000 0.00000
|
||
|
58 19F+3 -0.44265 0.00000 0.12490 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 -0.37847 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.14755
|
||
|
61 20F+1 0.04029 0.00000 0.14280 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.08431 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.01557
|
||
|
64 20F-2 0.00000 0.14837 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.14280 0.00000 -0.04029 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.12209 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(EG)--V (T2G)--V (EG)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 1.01948 1.01948 1.01948 1.01948 1.01948
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 -0.88277 0.00000 0.49233 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 -1.01078 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -1.01078
|
||
|
29 14D+2 -0.49233 0.00000 -0.88277 0.00000 0.00000
|
||
|
30 14D-2 0.00000 -1.01078 0.00000 0.00000 0.00000
|
||
|
31 15D 0 1.18724 0.00000 -0.66214 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 1.35940 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 1.35940
|
||
|
34 15D+2 0.66214 0.00000 1.18724 0.00000 0.00000
|
||
|
35 15D-2 0.00000 1.35940 0.00000 0.00000 0.00000
|
||
|
36 16D 0 -0.02949 0.00000 0.01645 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 -0.03377 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.03377
|
||
|
39 16D+2 -0.01645 0.00000 -0.02949 0.00000 0.00000
|
||
|
40 16D-2 0.00000 -0.03377 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.11885 0.00000 -0.06628 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.13609 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.13609
|
||
|
44 17D+2 0.06628 0.00000 0.11885 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.13609 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (T2G)--V
|
||
|
Eigenvalues -- 1.02741 1.02741 1.02741 1.16496 1.92720
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.04852 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.18387 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.03811 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 1.71690 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -5.45286 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 5.61271 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 -2.03529 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.18545 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.18545 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.18545 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 -0.06126 0.00000 0.00000
|
||
|
12 9PY 0.00000 -0.06126 0.00000 0.00000 0.00000
|
||
|
13 9PZ -0.06126 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.35001 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.35001 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.35001 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 -2.32846 0.00000 0.00000
|
||
|
18 11PY 0.00000 -2.32846 0.00000 0.00000 0.00000
|
||
|
19 11PZ -2.32846 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 2.68239 0.00000 0.00000
|
||
|
21 12PY 0.00000 2.68239 0.00000 0.00000 0.00000
|
||
|
22 12PZ 2.68239 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 -1.03405 0.00000 0.00000
|
||
|
24 13PY 0.00000 -1.03405 0.00000 0.00000 0.00000
|
||
|
25 13PZ -1.03405 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.10645
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 1.12669
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00629
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.02067
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 -0.21872
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 -0.00122
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V (T2G)--V V V V
|
||
|
Eigenvalues -- 1.92720 1.92720 1.92720 1.92720 1.92720
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 -0.78902 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 1.08224
|
||
|
69 21G-1 0.00000 0.00000 0.11296 0.00000 0.00000
|
||
|
70 21G+2 0.00000 -0.07905 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.24833 0.00000 0.00000 1.10414 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.33098
|
||
|
73 21G-3 0.00000 0.00000 1.12607 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.80747 0.00000 0.00000 0.00000
|
||
|
75 21G-4 1.10414 0.00000 0.00000 -0.24833 0.00000
|
||
|
76 22G 0 0.00000 0.15317 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.21010
|
||
|
78 22G-1 0.00000 0.00000 -0.02193 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.01535 0.00000 0.00000 0.00000
|
||
|
80 22G-2 -0.04821 0.00000 0.00000 -0.21435 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.06425
|
||
|
82 22G-3 0.00000 0.00000 -0.21860 0.00000 0.00000
|
||
|
83 22G+4 0.00000 -0.15675 0.00000 0.00000 0.00000
|
||
|
84 22G-4 -0.21435 0.00000 0.00000 0.04821 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(T2G)--V V V V V
|
||
|
Eigenvalues -- 1.92720 1.92720 1.92720 1.99550 1.99550
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.21542
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.67658 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -1.00298
|
||
|
52 18F-3 0.00000 0.00000 0.00000 -0.77111 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.36560
|
||
|
55 19F-1 0.00000 0.00000 0.00000 -1.14827 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 1.70223
|
||
|
59 19F-3 0.00000 0.00000 0.00000 1.30871 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.04977
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.15632 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.23173
|
||
|
66 20F-3 0.00000 0.00000 0.00000 -0.17816 0.00000
|
||
|
67 21G 0 0.80431 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.33098 0.00000 0.00000
|
||
|
69 21G-1 0.00000 1.12607 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.07157 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 1.08224 0.00000 0.00000
|
||
|
73 21G-3 0.00000 -0.11296 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.79294 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 -0.15614 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 -0.06425 0.00000 0.00000
|
||
|
78 22G-1 0.00000 -0.21860 0.00000 0.00000 0.00000
|
||
|
79 22G+2 -0.01389 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 -0.21010 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.02193 0.00000 0.00000 0.00000
|
||
|
83 22G+4 -0.15393 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V (A2U)--V V V V
|
||
|
Eigenvalues -- 1.99550 1.99550 1.99550 1.99550 1.99550
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 -0.30443 -0.97964
|
||
|
47 18F+1 0.00000 0.00000 -1.00298 0.00000 0.00000
|
||
|
48 18F-1 -0.77111 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 -0.97964 0.30443
|
||
|
50 18F-2 0.00000 -1.02585 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.21542 0.00000 0.00000
|
||
|
52 18F-3 -0.67658 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.51667 1.66262
|
||
|
54 19F+1 0.00000 0.00000 1.70223 0.00000 0.00000
|
||
|
55 19F-1 1.30871 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 1.66262 -0.51667
|
||
|
57 19F-2 0.00000 1.74105 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 -0.36560 0.00000 0.00000
|
||
|
59 19F-3 1.14827 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 -0.07034 -0.22634
|
||
|
61 20F+1 0.00000 0.00000 -0.23173 0.00000 0.00000
|
||
|
62 20F-1 -0.17816 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 -0.22634 0.07034
|
||
|
64 20F-2 0.00000 -0.23701 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.04977 0.00000 0.00000
|
||
|
66 20F-3 -0.15632 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||
|
Eigenvalues -- 2.90239 2.90239 2.90239 2.90239 2.90239
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 -0.44293 0.00000 0.00000 0.00000 0.44218
|
||
|
27 14D+1 0.00000 0.00000 -0.62587 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 -0.62587 0.00000
|
||
|
29 14D+2 -0.44218 0.00000 0.00000 0.00000 -0.44293
|
||
|
30 14D-2 0.00000 -0.62587 0.00000 0.00000 0.00000
|
||
|
31 15D 0 1.11968 0.00000 0.00000 0.00000 -1.11778
|
||
|
32 15D+1 0.00000 0.00000 1.58212 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 1.58212 0.00000
|
||
|
34 15D+2 1.11778 0.00000 0.00000 0.00000 1.11968
|
||
|
35 15D-2 0.00000 1.58212 0.00000 0.00000 0.00000
|
||
|
36 16D 0 -1.01933 0.00000 0.00000 0.00000 1.01760
|
||
|
37 16D+1 0.00000 0.00000 -1.44033 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 -1.44033 0.00000
|
||
|
39 16D+2 -1.01760 0.00000 0.00000 0.00000 -1.01933
|
||
|
40 16D-2 0.00000 -1.44033 0.00000 0.00000 0.00000
|
||
|
41 17D 0 -0.05567 0.00000 0.00000 0.00000 0.05558
|
||
|
42 17D+1 0.00000 0.00000 -0.07867 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 -0.07867 0.00000
|
||
|
44 17D+2 -0.05558 0.00000 0.00000 0.00000 -0.05567
|
||
|
45 17D-2 0.00000 -0.07867 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
(T1U)--V (T1U)--V (T1U)--V V V
|
||
|
Eigenvalues -- 3.56125 3.56125 3.56125 4.39066 4.39066
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.14326 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.14326 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.14326 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 -0.90237 0.00000 0.00000
|
||
|
12 9PY 0.00000 -0.90237 0.00000 0.00000 0.00000
|
||
|
13 9PZ -0.90237 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 -2.90568 0.00000 0.00000
|
||
|
15 10PY 0.00000 -2.90568 0.00000 0.00000 0.00000
|
||
|
16 10PZ -2.90568 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 3.07591 0.00000 0.00000
|
||
|
18 11PY 0.00000 3.07591 0.00000 0.00000 0.00000
|
||
|
19 11PZ 3.07591 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 -1.71110 0.00000 0.00000
|
||
|
21 12PY 0.00000 -1.71110 0.00000 0.00000 0.00000
|
||
|
22 12PZ -1.71110 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.52022 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.52022 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.52022 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.53003 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.43033
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.68054 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.68885
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 -0.50589 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.58335
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 4.39066 4.39066 4.39066 4.39066 4.39066
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.38067 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.35572 -0.52159 0.00000 0.00000
|
||
|
88 23H+2 0.34214 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.99840 0.05652
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 -0.23277 0.75419 0.00000 0.00000
|
||
|
92 23H+4 0.85909 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 -0.05652 0.99840
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.90514 0.39893 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.39066 4.39066 4.39066 4.39066 4.44059
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.67257
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.10058
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 1.75423
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.26233
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -1.73240
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.25906
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.75773 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.89469 -0.11976 0.00000
|
||
|
87 23H-1 0.77551 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 -0.64792 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.23976 -0.68411 0.00000
|
||
|
91 23H-3 0.61402 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 -0.07772 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.37689 0.71948 0.00000
|
||
|
95 23H-5 -0.14687 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V (A2U)--V V V
|
||
|
Eigenvalues -- 4.44059 4.44059 4.44059 4.44059 4.44059
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 -0.63000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 -0.07137 0.00000 0.00000 -0.67629 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.10058
|
||
|
49 18F+2 0.00000 0.25605 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 -0.68005 0.00000 0.00000
|
||
|
51 18F+3 -0.67629 0.00000 0.00000 0.07137 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.67257
|
||
|
53 19F 0 0.00000 1.64320 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.18615 0.00000 0.00000 1.76394 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.26233
|
||
|
56 19F+2 0.00000 -0.66785 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 1.77374 0.00000 0.00000
|
||
|
58 19F+3 1.76394 0.00000 0.00000 -0.18615 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 1.75423
|
||
|
60 20F 0 0.00000 -1.62276 0.00000 0.00000 0.00000
|
||
|
61 20F+1 -0.18383 0.00000 0.00000 -1.74199 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.25906
|
||
|
63 20F+2 0.00000 0.65954 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 -1.75167 0.00000 0.00000
|
||
|
65 20F+3 -1.74199 0.00000 0.00000 0.18383 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -1.73240
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V (A1G)--V V V V
|
||
|
Eigenvalues -- 4.44059 4.60297 5.00862 5.00862 5.00862
|
||
|
1 1 P 1S 0.00000 0.29200 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.01066 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 3.51267 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 6.97418 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -6.45900 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 3.77970 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 -1.06646 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 18F 0 -0.25605 0.00000 0.00000 0.00000 0.00000
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|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 18F+2 -0.63000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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53 19F 0 0.66785 0.00000 0.00000 0.00000 0.00000
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|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 1.64320 0.00000 0.00000 0.00000 0.00000
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||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
60 20F 0 -0.65954 0.00000 0.00000 0.00000 0.00000
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||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
63 20F+2 -1.62276 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
68 21G+1 0.00000 0.00000 0.00000 -0.63797 0.00000
|
||
|
69 21G-1 0.00000 0.00000 -0.61505 0.00000 0.34629
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.30201 0.00000
|
||
|
73 21G-3 0.00000 0.00000 -0.34629 0.00000 -0.61505
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 1.18907 0.00000
|
||
|
78 22G-1 0.00000 0.00000 1.14636 0.00000 -0.64544
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 -0.56289 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.64544 0.00000 1.14636
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V (T2G)--V V (T2G)--V
|
||
|
Eigenvalues -- 5.00862 5.00862 5.00862 5.00862 5.00862
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 -0.68088 0.00000 0.03313
|
||
|
68 21G+1 0.00000 -0.30201 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.17067 0.00000 -0.16516
|
||
|
71 21G-2 -0.67389 0.00000 0.00000 0.20996 0.00000
|
||
|
72 21G+3 0.00000 -0.63797 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 -0.07403 0.00000 -0.68544
|
||
|
75 21G-4 -0.20996 0.00000 0.00000 -0.67389 0.00000
|
||
|
76 22G 0 0.00000 0.00000 1.26906 0.00000 -0.06175
|
||
|
77 22G+1 0.00000 0.56289 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 -0.31811 0.00000 0.30783
|
||
|
80 22G-2 1.25602 0.00000 0.00000 -0.39133 0.00000
|
||
|
81 22G+3 0.00000 1.18907 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.13799 0.00000 1.27756
|
||
|
84 22G-4 0.39133 0.00000 0.00000 1.25602 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
(T2G)--V (EG)--V (EG)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 5.00862 7.65379 7.65379 7.65379 7.65379
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.16631 0.29675 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.34018
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.29675 -0.16631 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.34018 0.00000
|
||
|
31 15D 0 0.00000 -0.50188 -0.89552 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -1.02657
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 -0.89552 0.50188 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 -1.02657 0.00000
|
||
|
36 16D 0 0.00000 0.88958 1.58730 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 1.81958
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 1.58730 -0.88958 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 1.81958 0.00000
|
||
|
41 17D 0 0.00000 -0.77265 -1.37865 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -1.58040
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 -1.37865 0.77265 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 -1.58040 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 -0.18306 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 -0.66468 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.15131 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.34120 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 1.23886 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 -0.28202 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
(T2G)--V (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||
|
Eigenvalues -- 7.65379 16.53455 16.53455 16.53455 43.80522
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 1.64921
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 6.20850
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 12.57031
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 9.87295
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -5.72217
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 2.98035
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 -0.83532
|
||
|
8 8PX 0.00000 2.47671 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 2.47671 0.00000
|
||
|
10 8PZ 0.00000 0.00000 2.47671 0.00000 0.00000
|
||
|
11 9PX 0.00000 3.75460 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 3.75460 0.00000
|
||
|
13 9PZ 0.00000 0.00000 3.75460 0.00000 0.00000
|
||
|
14 10PX 0.00000 2.90678 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 2.90678 0.00000
|
||
|
16 10PZ 0.00000 0.00000 2.90678 0.00000 0.00000
|
||
|
17 11PX 0.00000 -1.83666 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -1.83666 0.00000
|
||
|
19 11PZ 0.00000 0.00000 -1.83666 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.88687 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.88687 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.88687 0.00000 0.00000
|
||
|
23 13PX 0.00000 -0.26978 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.26978 0.00000
|
||
|
25 13PZ 0.00000 0.00000 -0.26978 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.34018 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 -1.02657 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 1.81958 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 -1.58040 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.07853
|
||
|
2 2S -0.10311 0.13226
|
||
|
3 3S 0.17418 -0.22887 0.41982
|
||
|
4 4S -0.05636 0.07318 -0.14112 0.04932
|
||
|
5 5S 0.02727 -0.03884 0.12565 -0.05709 0.15499
|
||
|
6 6S 0.04611 -0.06561 0.20458 -0.09176 0.24297
|
||
|
7 7S 0.01598 -0.02268 0.07092 -0.03184 0.08448
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.38106
|
||
|
7 7S 0.13249 0.04606
|
||
|
8 8PX 0.00000 0.00000 0.26886
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.26886
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.26886
|
||
|
11 9PX 0.00000 0.00000 -0.25649 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 -0.25649 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.25649
|
||
|
14 10PX 0.00000 0.00000 0.04652 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.04652 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.04652
|
||
|
17 11PX 0.00000 0.00000 -0.04209 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.04209 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.04209
|
||
|
20 12PX 0.00000 0.00000 -0.06113 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.06113 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.06113
|
||
|
23 13PX 0.00000 0.00000 -0.02595 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.02595 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.02595
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.07853
|
||
|
2 2S -0.10311 0.13226
|
||
|
3 3S 0.17418 -0.22887 0.41982
|
||
|
4 4S -0.05636 0.07318 -0.14112 0.04932
|
||
|
5 5S 0.02727 -0.03884 0.12565 -0.05709 0.15499
|
||
|
6 6S 0.04611 -0.06561 0.20458 -0.09176 0.24297
|
||
|
7 7S 0.01598 -0.02268 0.07092 -0.03184 0.08448
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.38106
|
||
|
7 7S 0.13249 0.04606
|
||
|
8 8PX 0.00000 0.00000 0.25433
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.25433
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.25433
|
||
|
11 9PX 0.00000 0.00000 -0.23956 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 -0.23956 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.23956
|
||
|
14 10PX 0.00000 0.00000 0.05279 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.05279 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.05279
|
||
|
17 11PX 0.00000 0.00000 0.00308 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00308 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00308
|
||
|
20 12PX 0.00000 0.00000 0.00025 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00025 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
23 13PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 9PX 0.22564
|
||
|
12 9PY 0.00000 0.22564
|
||
|
13 9PZ 0.00000 0.00000 0.22564
|
||
|
14 10PX -0.04973 0.00000 0.00000 0.01096
|
||
|
15 10PY 0.00000 -0.04973 0.00000 0.00000 0.01096
|
||
|
16 10PZ 0.00000 0.00000 -0.04973 0.00000 0.00000
|
||
|
17 11PX -0.00290 0.00000 0.00000 0.00064 0.00000
|
||
|
18 11PY 0.00000 -0.00290 0.00000 0.00000 0.00064
|
||
|
19 11PZ 0.00000 0.00000 -0.00290 0.00000 0.00000
|
||
|
20 12PX -0.00024 0.00000 0.00000 0.00005 0.00000
|
||
|
21 12PY 0.00000 -0.00024 0.00000 0.00000 0.00005
|
||
|
22 12PZ 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
23 13PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 20F+1 0.00000
|
||
|
62 20F-1 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 20F-3 0.00000
|
||
|
67 21G 0 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 21G-2 0.00000
|
||
|
72 21G+3 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 22G 0 0.00000
|
||
|
77 22G+1 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 22G+3 0.00000
|
||
|
82 22G-3 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 23H+1 0.00000
|
||
|
87 23H-1 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 23H-3 0.00000
|
||
|
92 23H+4 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 2.15706
|
||
|
2 2S -0.03381 0.26452
|
||
|
3 3S -0.11373 0.42200 0.83964
|
||
|
4 4S -0.02129 0.10505 0.25266 0.09864
|
||
|
5 5S 0.00540 -0.03432 -0.15603 -0.09820 0.30999
|
||
|
6 6S 0.00502 -0.03407 -0.15847 -0.11113 0.43029
|
||
|
7 7S 0.00093 -0.00650 -0.03126 -0.02346 0.10604
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.76212
|
||
|
7 7S 0.23283 0.09212
|
||
|
8 8PX 0.00000 0.00000 0.52319
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.52319
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.52319
|
||
|
11 9PX 0.00000 0.00000 0.40951 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.40951 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.40951
|
||
|
14 10PX 0.00000 0.00000 0.03530 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.03530 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.03530
|
||
|
17 11PX 0.00000 0.00000 -0.00576 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.00576 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00576
|
||
|
20 12PX 0.00000 0.00000 -0.00327 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.00327 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00327
|
||
|
23 13PX 0.00000 0.00000 -0.00046 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00046
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 22G+3 0.00000
|
||
|
82 22G-3 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 23H+1 0.00000
|
||
|
87 23H-1 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 23H-3 0.00000
|
||
|
92 23H+4 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 P 1S 1.99959 0.99979 0.99979 0.00000
|
||
|
2 2S 0.68287 0.34144 0.34144 0.00000
|
||
|
3 3S 1.05481 0.52741 0.52741 0.00000
|
||
|
4 4S 0.20227 0.10114 0.10114 0.00000
|
||
|
5 5S 0.56317 0.28158 0.28158 0.00000
|
||
|
6 6S 1.12659 0.56329 0.56329 0.00000
|
||
|
7 7S 0.37071 0.18535 0.18535 0.00000
|
||
|
8 8PX 0.95851 0.48719 0.47133 0.01586
|
||
|
9 8PY 0.95851 0.48719 0.47133 0.01586
|
||
|
10 8PZ 0.95851 0.48719 0.47133 0.01586
|
||
|
11 9PX 0.91677 0.45637 0.46040 -0.00403
|
||
|
12 9PY 0.91677 0.45637 0.46040 -0.00403
|
||
|
13 9PZ 0.91677 0.45637 0.46040 -0.00403
|
||
|
14 10PX 0.15570 0.08959 0.06611 0.02347
|
||
|
15 10PY 0.15570 0.08959 0.06611 0.02347
|
||
|
16 10PZ 0.15570 0.08959 0.06611 0.02347
|
||
|
17 11PX 0.31561 0.31351 0.00209 0.31142
|
||
|
18 11PY 0.31561 0.31351 0.00209 0.31142
|
||
|
19 11PZ 0.31561 0.31351 0.00209 0.31142
|
||
|
20 12PX 0.49050 0.49043 0.00007 0.49036
|
||
|
21 12PY 0.49050 0.49043 0.00007 0.49036
|
||
|
22 12PZ 0.49050 0.49043 0.00007 0.49036
|
||
|
23 13PX 0.16291 0.16291 0.00000 0.16291
|
||
|
24 13PY 0.16291 0.16291 0.00000 0.16291
|
||
|
25 13PZ 0.16291 0.16291 0.00000 0.16291
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 P 15.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 P 3.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 P 0.000000 3.000000
|
||
|
Sum of Mulliken charges = 0.00000 3.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 P 0.000000 3.000000
|
||
|
Electronic spatial extent (au): <R**2>= 30.2620
|
||
|
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= -13.5678 YY= -13.5678 ZZ= -13.5678
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
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= -21.7856 YYYY= -21.7856 ZZZZ= -21.7856 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -7.2619 XXZZ= -7.2619 YYZZ= -7.2619
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-8.122217578152D+02 KE= 3.407189738561D+02
|
||
|
Symmetry AG KE= 2.479594461695D+02
|
||
|
Symmetry B1G KE= 4.166701398635D-60
|
||
|
Symmetry B2G KE= 3.526611189979D-60
|
||
|
Symmetry B3G KE= 4.775785258240D-60
|
||
|
Symmetry AU KE= 1.496575602870D-60
|
||
|
Symmetry B1U KE= 3.091984256220D+01
|
||
|
Symmetry B2U KE= 3.091984256220D+01
|
||
|
Symmetry B3U KE= 3.091984256220D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -79.979118 106.218408
|
||
|
2 (A1G)--O -7.521673 15.875859
|
||
|
3 (T1U)--O -5.419816 14.777817
|
||
|
4 (T1U)--O -5.419816 14.777817
|
||
|
5 (T1U)--O -5.419816 14.777817
|
||
|
6 (A1G)--O -0.835139 1.885456
|
||
|
7 (T1U)--O -0.391671 1.364208
|
||
|
8 (T1U)--O -0.391671 1.364208
|
||
|
9 (T1U)--O -0.391671 1.364208
|
||
|
10 (A1G)--V 0.199311 0.759918
|
||
|
11 (T1U)--V 0.221318 0.563273
|
||
|
12 (T1U)--V 0.221318 0.563273
|
||
|
13 (T1U)--V 0.221318 0.563273
|
||
|
14 (T2G)--V 0.317299 0.640208
|
||
|
15 (T2G)--V 0.317299 0.640208
|
||
|
16 (EG)--V 0.317299 0.640208
|
||
|
17 (EG)--V 0.317299 0.640208
|
||
|
18 (T2G)--V 0.317299 0.640208
|
||
|
19 V 0.770004 0.875538
|
||
|
20 V 0.770004 0.875538
|
||
|
21 V 0.770004 0.875538
|
||
|
22 (A2U)--V 0.770004 0.875538
|
||
|
23 V 0.770004 0.875538
|
||
|
24 V 0.770004 0.875538
|
||
|
25 V 0.770004 0.875538
|
||
|
26 (EG)--V 1.019484 1.958305
|
||
|
27 (T2G)--V 1.019484 1.958305
|
||
|
28 (EG)--V 1.019484 1.958305
|
||
|
29 (T2G)--V 1.019484 1.958305
|
||
|
30 (T2G)--V 1.019484 1.958305
|
||
|
31 (T1U)--V 1.027408 2.626778
|
||
|
32 (T1U)--V 1.027408 2.626778
|
||
|
33 (T1U)--V 1.027408 2.626778
|
||
|
34 (A1G)--V 1.164964 2.961377
|
||
|
35 (T2G)--V 1.927204 2.117929
|
||
|
36 V 1.927204 2.117929
|
||
|
37 (T2G)--V 1.927204 2.117929
|
||
|
38 V 1.927204 2.117929
|
||
|
39 V 1.927204 2.117929
|
||
|
40 V 1.927204 2.117929
|
||
|
41 (T2G)--V 1.927204 2.117929
|
||
|
42 V 1.927204 2.117929
|
||
|
43 V 1.927204 2.117929
|
||
|
44 V 1.995503 2.422762
|
||
|
45 V 1.995503 2.422762
|
||
|
46 V 1.995503 2.422762
|
||
|
47 (A2U)--V 1.995503 2.422762
|
||
|
48 V 1.995503 2.422762
|
||
|
49 V 1.995503 2.422762
|
||
|
50 V 1.995503 2.422762
|
||
|
51 (EG)--V 2.902390 4.957765
|
||
|
52 (T2G)--V 2.902390 4.957765
|
||
|
53 (T2G)--V 2.902390 4.957765
|
||
|
54 (T2G)--V 2.902390 4.957765
|
||
|
55 (EG)--V 2.902390 4.957765
|
||
|
56 (T1U)--V 3.561247 8.669211
|
||
|
57 (T1U)--V 3.561247 8.669211
|
||
|
58 (T1U)--V 3.561247 8.669211
|
||
|
59 V 4.390657 4.842500
|
||
|
60 V 4.390657 4.842500
|
||
|
61 V 4.390657 4.842500
|
||
|
62 V 4.390657 4.842500
|
||
|
63 V 4.390657 4.842500
|
||
|
64 (EU)--V 4.390657 4.842500
|
||
|
65 (EU)--V 4.390657 4.842500
|
||
|
66 V 4.390657 4.842500
|
||
|
67 V 4.390657 4.842500
|
||
|
68 V 4.390657 4.842500
|
||
|
69 V 4.390657 4.842500
|
||
|
70 V 4.440593 5.729516
|
||
|
71 V 4.440593 5.729516
|
||
|
72 V 4.440593 5.729516
|
||
|
73 (A2U)--V 4.440593 5.729516
|
||
|
74 V 4.440593 5.729516
|
||
|
75 V 4.440593 5.729516
|
||
|
76 V 4.440593 5.729516
|
||
|
77 (A1G)--V 4.602974 14.983397
|
||
|
78 V 5.008618 5.900063
|
||
|
79 V 5.008618 5.900063
|
||
|
80 V 5.008618 5.900063
|
||
|
81 V 5.008618 5.900063
|
||
|
82 V 5.008618 5.900063
|
||
|
83 (T2G)--V 5.008618 5.900063
|
||
|
84 V 5.008618 5.900063
|
||
|
85 (T2G)--V 5.008618 5.900063
|
||
|
86 (T2G)--V 5.008618 5.900063
|
||
|
87 (EG)--V 7.653789 12.449754
|
||
|
88 (EG)--V 7.653789 12.449754
|
||
|
89 (T2G)--V 7.653789 12.449754
|
||
|
90 (T2G)--V 7.653789 12.449754
|
||
|
91 (T2G)--V 7.653789 12.449754
|
||
|
92 (T1U)--V 16.534548 46.392281
|
||
|
93 (T1U)--V 16.534548 46.392281
|
||
|
94 (T1U)--V 16.534548 46.392281
|
||
|
95 (A1G)--V 43.805222 69.284103
|
||
|
Total kinetic energy from orbitals= 3.448115971605D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 P(31) 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
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Mon Apr 1 14:23:55 2019, MaxMem= 13421772800 cpu: 16.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\CC-pV5Z\P1(4)\LOOS\01-Apr-2019\0\
|
||
|
\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09Re
|
||
|
vD.01\State=4-A1G\HF=-340.7186754\MP2=-340.8106178\MP3=-340.8246699\PU
|
||
|
HF=-340.7186754\PMP2-0=-340.8106178\MP4SDQ=-340.8256956\CCSD=-340.8252
|
||
|
306\CCSD(T)=-340.8299925\RMSD=1.305e-09\PG=OH [O(P1)]\\@
|
||
|
|
||
|
|
||
|
MICRO CREDO - NEVER TRUST A COMPUTER BIGGER
|
||
|
BIGGER THAN YOU CAN LIFT.
|
||
|
Job cpu time: 0 days 1 hours 29 minutes 35.8 seconds.
|
||
|
File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
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Normal termination of Gaussian 09 at Mon Apr 1 14:23:55 2019.
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