5969 lines
392 KiB
Plaintext
5969 lines
392 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CS.inp
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Output=CS.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-121882.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 121883.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 00:51:01 2019, MaxMem= 13421772800 cpu: 3.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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S 1 CS
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Variables:
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CS 1.54093
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 12 32
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AtmWgt= 12.0000000 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 6.0000000 16.0000000
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Leave Link 101 at Fri Apr 5 00:51:01 2019, MaxMem= 13421772800 cpu: 1.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.540932
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---------------------------------------------------------------------
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Stoichiometry CS
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Framework group C*V[C*(CS)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 -1.120678
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2 16 0 0.000000 0.000000 0.420254
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529
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Leave Link 202 at Fri Apr 5 00:51:01 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 16 primitive shells out of 94 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.117774379459
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0.4402000000D-01 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -2.117774379459
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -2.117774379459
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.117774379459
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.117774379459
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0.3569000000D-01 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.117774379459
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.117774379459
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.117774379459
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0.1000000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -2.117774379459
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0.7610000000D+00 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -2.117774379459
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0.2680000000D+00 0.1000000000D+01
|
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Atom S2 Shell 15 S 11 bf 47 - 47 0.000000000000 0.000000000000 0.794165392297
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0.3741000000D+06 0.5425113228D-04
|
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0.5605000000D+05 0.4211790315D-03
|
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0.1276000000D+05 0.2208660086D-02
|
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0.3615000000D+04 0.9199598750D-02
|
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0.1183000000D+04 0.3213735190D-01
|
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0.4288000000D+03 0.9474510879D-01
|
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0.1678000000D+03 0.2238325198D+00
|
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0.6947000000D+02 0.3748153925D+00
|
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0.2984000000D+02 0.3296923919D+00
|
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0.1272000000D+02 0.8466651172D-01
|
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0.5244000000D+01 -0.1203631365D-02
|
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Atom S2 Shell 16 S 9 bf 48 - 48 0.000000000000 0.000000000000 0.794165392297
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0.3615000000D+04 -0.6417861173D-05
|
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0.1183000000D+04 -0.1906784738D-03
|
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0.4288000000D+03 -0.1488973130D-02
|
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0.1678000000D+03 -0.1015373592D-01
|
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0.6947000000D+02 -0.4321086128D-01
|
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0.2984000000D+02 -0.1051992395D+00
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0.1272000000D+02 0.3204684289D-01
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0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
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Atom S2 Shell 17 S 8 bf 49 - 49 0.000000000000 0.000000000000 0.794165392297
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0.1183000000D+04 0.4301058736D-05
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0.1678000000D+03 0.2119665796D-03
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0.6947000000D+02 0.8527390273D-03
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0.2984000000D+02 0.4419341710D-02
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0.1272000000D+02 -0.1086181378D-02
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0.5244000000D+01 -0.7362011711D-01
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0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
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Atom S2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 0.794165392297
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0.7767000000D+00 0.1000000000D+01
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Atom S2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 0.794165392297
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0.1322000000D+00 0.1000000000D+01
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Atom S2 Shell 20 S 1 bf 52 - 52 0.000000000000 0.000000000000 0.794165392297
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0.4970000000D-01 0.1000000000D+01
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Atom S2 Shell 21 P 6 bf 53 - 55 0.000000000000 0.000000000000 0.794165392297
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0.5744000000D+03 0.2495012134D-02
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0.1358000000D+03 0.1985550782D-01
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0.4319000000D+02 0.9117959218D-01
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0.1587000000D+02 0.2622309055D+00
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0.6208000000D+01 0.4468316811D+00
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0.2483000000D+01 0.3655010168D+00
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Atom S2 Shell 22 P 6 bf 56 - 58 0.000000000000 0.000000000000 0.794165392297
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0.1358000000D+03 -0.7091748681D-05
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0.4319000000D+02 -0.1065836619D-02
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0.1587000000D+02 -0.5910788532D-02
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0.6208000000D+01 -0.2268816359D-01
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0.2483000000D+01 -0.1079400613D-01
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0.3229000000D+00 0.1005933734D+01
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Atom S2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 0.794165392297
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0.8688000000D+00 0.1000000000D+01
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Atom S2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 0.794165392297
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|
0.1098000000D+00 0.1000000000D+01
|
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|
Atom S2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 0.794165392297
|
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|
0.3510000000D-01 0.1000000000D+01
|
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|
Atom S2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 0.794165392297
|
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|
0.2690000000D+00 0.1000000000D+01
|
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|
Atom S2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 0.794165392297
|
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|
0.8190000000D+00 0.1000000000D+01
|
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|
Atom S2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 0.794165392297
|
||
|
0.1010000000D+00 0.1000000000D+01
|
||
|
Atom S2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 0.794165392297
|
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|
0.5570000000D+00 0.1000000000D+01
|
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|
Atom S2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 0.794165392297
|
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|
0.2180000000D+00 0.1000000000D+01
|
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|
There are 50 symmetry adapted cartesian basis functions of A1 symmetry.
|
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|
There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
|
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There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
|
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There are 27 symmetry adapted cartesian basis functions of B2 symmetry.
|
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There are 40 symmetry adapted basis functions of A1 symmetry.
|
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|
There are 10 symmetry adapted basis functions of A2 symmetry.
|
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|
There are 23 symmetry adapted basis functions of B1 symmetry.
|
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There are 23 symmetry adapted basis functions of B2 symmetry.
|
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|
96 basis functions, 186 primitive gaussians, 114 cartesian basis functions
|
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|
11 alpha electrons 11 beta electrons
|
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nuclear repulsion energy 32.9677148309 Hartrees.
|
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|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
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|
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
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|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 00:51:01 2019, MaxMem= 13421772800 cpu: 2.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
NBasis= 96 RedAO= T EigKep= 3.06D-04 NBF= 40 10 23 23
|
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|
NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 23 23
|
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|
Leave Link 302 at Fri Apr 5 00:51:02 2019, MaxMem= 13421772800 cpu: 5.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 00:51:02 2019, MaxMem= 13421772800 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
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
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
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
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -434.972233553402
|
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JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG)
|
||
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
||
|
(PI) (PI) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI)
|
||
|
(PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (SG) (SG)
|
||
|
The electronic state of the initial guess is 1-SG.
|
||
|
Leave Link 401 at Fri Apr 5 00:51:02 2019, MaxMem= 13421772800 cpu: 6.9
|
||
|
(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=13689967.
|
||
|
IVT= 61190 IEndB= 61190 NGot= 13421772800 MDV= 13416149913
|
||
|
LenX= 13416149913 LenY= 13416136476
|
||
|
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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -435.214061646068
|
||
|
DIIS: error= 4.96D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -435.214061646068 IErMin= 1 ErrMin= 4.96D-02
|
||
|
ErrMax= 4.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 2.36D-01
|
||
|
IDIUse=3 WtCom= 5.04D-01 WtEn= 4.96D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.447 Goal= None Shift= 0.000
|
||
|
GapD= 0.447 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=4.72D-03 MaxDP=1.07D-01 OVMax= 2.47D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -435.263806619360 Delta-E= -0.049744973293 Rises=F Damp=F
|
||
|
DIIS: error= 3.94D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -435.263806619360 IErMin= 2 ErrMin= 3.94D-02
|
||
|
ErrMax= 3.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-02 BMatP= 2.36D-01
|
||
|
IDIUse=3 WtCom= 6.06D-01 WtEn= 3.94D-01
|
||
|
Coeff-Com: 0.331D+00 0.669D+00
|
||
|
Coeff-En: 0.363D+00 0.637D+00
|
||
|
Coeff: 0.344D+00 0.656D+00
|
||
|
Gap= 0.510 Goal= None Shift= 0.000
|
||
|
RMSDP=2.40D-03 MaxDP=5.04D-02 DE=-4.97D-02 OVMax= 1.29D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -435.346542466537 Delta-E= -0.082735847176 Rises=F Damp=F
|
||
|
DIIS: error= 1.30D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -435.346542466537 IErMin= 3 ErrMin= 1.30D-02
|
||
|
ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-03 BMatP= 7.97D-02
|
||
|
IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01
|
||
|
Coeff-Com: -0.364D-01 0.157D+00 0.879D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.317D-01 0.137D+00 0.895D+00
|
||
|
Gap= 0.510 Goal= None Shift= 0.000
|
||
|
RMSDP=6.51D-04 MaxDP=1.63D-02 DE=-8.27D-02 OVMax= 4.24D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -435.352831792881 Delta-E= -0.006289326344 Rises=F Damp=F
|
||
|
DIIS: error= 2.93D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -435.352831792881 IErMin= 4 ErrMin= 2.93D-03
|
||
|
ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 4.62D-03
|
||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02
|
||
|
Coeff-Com: 0.602D-02-0.105D+00-0.174D+00 0.127D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.585D-02-0.102D+00-0.169D+00 0.127D+01
|
||
|
Gap= 0.509 Goal= None Shift= 0.000
|
||
|
RMSDP=2.09D-04 MaxDP=4.62D-03 DE=-6.29D-03 OVMax= 1.25D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -435.353345739948 Delta-E= -0.000513947068 Rises=F Damp=F
|
||
|
DIIS: error= 7.32D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -435.353345739948 IErMin= 5 ErrMin= 7.32D-04
|
||
|
ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 3.24D-04
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03
|
||
|
Coeff-Com: 0.370D-03 0.976D-02-0.655D-02-0.355D+00 0.135D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.367D-03 0.969D-02-0.651D-02-0.352D+00 0.135D+01
|
||
|
Gap= 0.509 Goal= None Shift= 0.000
|
||
|
RMSDP=7.49D-05 MaxDP=1.66D-03 DE=-5.14D-04 OVMax= 4.15D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -435.353385696637 Delta-E= -0.000039956688 Rises=F Damp=F
|
||
|
DIIS: error= 1.84D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -435.353385696637 IErMin= 6 ErrMin= 1.84D-04
|
||
|
ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 1.23D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03
|
||
|
Coeff-Com: -0.312D-03 0.794D-02 0.148D-01-0.100D+00-0.240D-01 0.110D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.311D-03 0.793D-02 0.148D-01-0.100D+00-0.240D-01 0.110D+01
|
||
|
Gap= 0.509 Goal= None Shift= 0.000
|
||
|
RMSDP=1.54D-05 MaxDP=3.65D-04 DE=-4.00D-05 OVMax= 9.53D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -435.353388402172 Delta-E= -0.000002705535 Rises=F Damp=F
|
||
|
DIIS: error= 5.50D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -435.353388402172 IErMin= 7 ErrMin= 5.50D-05
|
||
|
ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 8.24D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.142D-03-0.140D-02 0.134D-02 0.416D-01-0.107D+00-0.290D+00
|
||
|
Coeff-Com: 0.136D+01
|
||
|
Coeff: -0.142D-03-0.140D-02 0.134D-02 0.416D-01-0.107D+00-0.290D+00
|
||
|
Coeff: 0.136D+01
|
||
|
Gap= 0.509 Goal= None Shift= 0.000
|
||
|
RMSDP=6.29D-06 MaxDP=1.17D-04 DE=-2.71D-06 OVMax= 3.71D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -435.353388684118 Delta-E= -0.000000281946 Rises=F Damp=F
|
||
|
DIIS: error= 7.62D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -435.353388684118 IErMin= 8 ErrMin= 7.62D-06
|
||
|
ErrMax= 7.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 7.43D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.371D-04-0.226D-03-0.783D-03-0.286D-03 0.119D-01-0.278D-01
|
||
|
Coeff-Com: -0.795D-01 0.110D+01
|
||
|
Coeff: 0.371D-04-0.226D-03-0.783D-03-0.286D-03 0.119D-01-0.278D-01
|
||
|
Coeff: -0.795D-01 0.110D+01
|
||
|
Gap= 0.509 Goal= None Shift= 0.000
|
||
|
RMSDP=8.50D-07 MaxDP=2.74D-05 DE=-2.82D-07 OVMax= 5.03D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -435.353388688450 Delta-E= -0.000000004332 Rises=F Damp=F
|
||
|
DIIS: error= 1.72D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -435.353388688450 IErMin= 9 ErrMin= 1.72D-06
|
||
|
ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 1.59D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.655D-06 0.509D-04 0.369D-04-0.126D-02 0.210D-02 0.127D-01
|
||
|
Coeff-Com: -0.411D-01-0.119D+00 0.115D+01
|
||
|
Coeff: -0.655D-06 0.509D-04 0.369D-04-0.126D-02 0.210D-02 0.127D-01
|
||
|
Coeff: -0.411D-01-0.119D+00 0.115D+01
|
||
|
Gap= 0.509 Goal= None Shift= 0.000
|
||
|
RMSDP=1.65D-07 MaxDP=5.81D-06 DE=-4.33D-09 OVMax= 9.97D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -435.353388688583 Delta-E= -0.000000000133 Rises=F Damp=F
|
||
|
DIIS: error= 1.55D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -435.353388688583 IErMin=10 ErrMin= 1.55D-07
|
||
|
ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-13 BMatP= 5.13D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.136D-06-0.396D-05 0.191D-05 0.216D-03-0.463D-03-0.180D-02
|
||
|
Coeff-Com: 0.738D-02 0.106D-01-0.202D+00 0.119D+01
|
||
|
Coeff: 0.136D-06-0.396D-05 0.191D-05 0.216D-03-0.463D-03-0.180D-02
|
||
|
Coeff: 0.738D-02 0.106D-01-0.202D+00 0.119D+01
|
||
|
Gap= 0.509 Goal= None Shift= 0.000
|
||
|
RMSDP=1.74D-08 MaxDP=4.29D-07 DE=-1.33D-10 OVMax= 9.93D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -435.353388688586 Delta-E= -0.000000000003 Rises=F Damp=F
|
||
|
DIIS: error= 2.38D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -435.353388688586 IErMin=11 ErrMin= 2.38D-08
|
||
|
ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 7.08D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.705D-07 0.408D-06-0.413D-06-0.301D-04 0.741D-04 0.129D-03
|
||
|
Coeff-Com: -0.788D-03-0.366D-03 0.209D-01-0.256D+00 0.124D+01
|
||
|
Coeff: -0.705D-07 0.408D-06-0.413D-06-0.301D-04 0.741D-04 0.129D-03
|
||
|
Coeff: -0.788D-03-0.366D-03 0.209D-01-0.256D+00 0.124D+01
|
||
|
Gap= 0.509 Goal= None Shift= 0.000
|
||
|
RMSDP=3.60D-09 MaxDP=1.15D-07 DE=-3.41D-12 OVMax= 1.58D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -435.353388689 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.36D-08 -V/T= 2.0002
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.352510277022D+02 PE=-1.100644409505D+03 EE= 1.970722782833D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 00:51:05 2019, MaxMem= 13421772800 cpu: 59.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+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
|
||
|
Largest valence mixing into a core orbital is 4.79D-04
|
||
|
Largest core mixing into a valence orbital is 1.30D-04
|
||
|
Largest valence mixing into a core orbital is 4.79D-04
|
||
|
Largest core mixing into a valence orbital is 1.30D-04
|
||
|
Range of M.O.s used for correlation: 7 96
|
||
|
NBasis= 96 NAE= 11 NBE= 11 NFC= 6 NFV= 0
|
||
|
NROrb= 90 NOA= 5 NOB= 5 NVA= 85 NVB= 85
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.24506602D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.24506602D+02
|
||
|
|
||
|
Singles contribution to E2= -0.9082873650D-15
|
||
|
Leave Link 801 at Fri Apr 5 00:51:06 2019, MaxMem= 13421772800 cpu: 16.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 13421331411
|
||
|
LASXX= 444816 LTotXX= 444816 LenRXX= 444816
|
||
|
LTotAB= 465051 MaxLAS= 2949750 LenRXY= 2949750
|
||
|
NonZer= 3083400 LenScr= 5242880 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 8637446
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 13421331411
|
||
|
LASXX= 444816 LTotXX= 444816 LenRXX= 2949750
|
||
|
LTotAB= 413759 MaxLAS= 2949750 LenRXY= 413759
|
||
|
NonZer= 3083400 LenScr= 5242880 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 8606389
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1893521582D-01 E2= -0.3779819766D-01
|
||
|
alpha-beta T2 = 0.1063436874D+00 E2= -0.2325950962D+00
|
||
|
beta-beta T2 = 0.1893521582D-01 E2= -0.3779819766D-01
|
||
|
ANorm= 0.1069679447D+01
|
||
|
E2 = -0.3081914915D+00 EUMP2 = -0.43566158018011D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.43535338869D+03 E(PMP2)= -0.43566158018D+03
|
||
|
Leave Link 804 at Fri Apr 5 00:51:10 2019, MaxMem= 13421772800 cpu: 85.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 6 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=13630267.
|
||
|
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= 4656 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= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
MP4(R+Q)= 0.24018801D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.1518603D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2963431633
|
||
|
E3= -0.11696755D-01 EROMP3= -0.43567327694D+03
|
||
|
E4(SDQ)= -0.53417097D-02 ROMP4(SDQ)= -0.43567861865D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.29586945 E(Corr)= -435.64925813
|
||
|
NORM(A)= 0.10634269D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.2186270D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3003329407
|
||
|
DE(Corr)= -0.30735543 E(CORR)= -435.66074412 Delta=-1.15D-02
|
||
|
NORM(A)= 0.10651239D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.8775178D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3109613140
|
||
|
DE(Corr)= -0.31234488 E(CORR)= -435.66573357 Delta=-4.99D-03
|
||
|
NORM(A)= 0.10714617D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.9984054D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3208425143
|
||
|
DE(Corr)= -0.31530523 E(CORR)= -435.66869392 Delta=-2.96D-03
|
||
|
NORM(A)= 0.10816677D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.7207581D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3237962996
|
||
|
DE(Corr)= -0.32183831 E(CORR)= -435.67522700 Delta=-6.53D-03
|
||
|
NORM(A)= 0.10856749D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.3387462D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3232541473
|
||
|
DE(Corr)= -0.32357012 E(CORR)= -435.67695881 Delta=-1.73D-03
|
||
|
NORM(A)= 0.10852754D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.1082763D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3232248330
|
||
|
DE(Corr)= -0.32320889 E(CORR)= -435.67659758 Delta= 3.61D-04
|
||
|
NORM(A)= 0.10853345D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 9.3702737D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3232302884
|
||
|
DE(Corr)= -0.32323474 E(CORR)= -435.67662343 Delta=-2.59D-05
|
||
|
NORM(A)= 0.10853352D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.7734910D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3232286780
|
||
|
DE(Corr)= -0.32322692 E(CORR)= -435.67661561 Delta= 7.82D-06
|
||
|
NORM(A)= 0.10853348D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 9.6843638D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3232281373
|
||
|
DE(Corr)= -0.32322809 E(CORR)= -435.67661677 Delta=-1.16D-06
|
||
|
NORM(A)= 0.10853341D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.4605793D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3232284071
|
||
|
DE(Corr)= -0.32322801 E(CORR)= -435.67661670 Delta= 7.26D-08
|
||
|
NORM(A)= 0.10853350D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.1342575D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3232283585
|
||
|
DE(Corr)= -0.32322832 E(CORR)= -435.67661701 Delta=-3.11D-07
|
||
|
NORM(A)= 0.10853351D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.8693329D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3232283819
|
||
|
DE(Corr)= -0.32322835 E(CORR)= -435.67661704 Delta=-2.89D-08
|
||
|
NORM(A)= 0.10853353D+01
|
||
|
CI/CC converged in 13 iterations to DelEn=-2.89D-08 Conv= 1.00D-07 ErrA1= 4.87D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 7.35D-02
|
||
|
Time for triples= 57619.63 seconds.
|
||
|
T4(CCSD)= -0.23688444D-01
|
||
|
T5(CCSD)= 0.16887166D-02
|
||
|
CCSD(T)= -0.43569861677D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 01:34:08 2019, MaxMem= 13421772800 cpu: 59235.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
||
|
(PI)
|
||
|
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI)
|
||
|
(PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (SG) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -92.00249 -11.35919 -9.00886 -6.68888 -6.68791
|
||
|
Alpha occ. eigenvalues -- -6.68791 -1.09983 -0.69332 -0.47142 -0.46230
|
||
|
Alpha occ. eigenvalues -- -0.46230
|
||
|
Alpha virt. eigenvalues -- 0.04632 0.04632 0.05313 0.09165 0.09165
|
||
|
Alpha virt. eigenvalues -- 0.09800 0.10685 0.13314 0.13314 0.20829
|
||
|
Alpha virt. eigenvalues -- 0.24415 0.24415 0.26182 0.35323 0.35323
|
||
|
Alpha virt. eigenvalues -- 0.35632 0.37655 0.37655 0.40568 0.40568
|
||
|
Alpha virt. eigenvalues -- 0.46012 0.52169 0.52169 0.58740 0.64441
|
||
|
Alpha virt. eigenvalues -- 0.69797 0.69797 0.69963 0.69963 0.76410
|
||
|
Alpha virt. eigenvalues -- 0.77023 0.77023 0.82473 0.82473 0.90488
|
||
|
Alpha virt. eigenvalues -- 0.90488 0.98001 1.06591 1.06591 1.13408
|
||
|
Alpha virt. eigenvalues -- 1.13408 1.14995 1.16361 1.16361 1.32967
|
||
|
Alpha virt. eigenvalues -- 1.32967 1.41391 1.44462 1.44462 1.59672
|
||
|
Alpha virt. eigenvalues -- 1.66220 1.66220 1.72293 2.01342 2.01342
|
||
|
Alpha virt. eigenvalues -- 2.05749 2.05749 2.15665 2.29294 2.29294
|
||
|
Alpha virt. eigenvalues -- 2.31915 2.31915 2.35197 2.35197 2.43588
|
||
|
Alpha virt. eigenvalues -- 2.43588 2.44440 3.00273 3.03730 3.03730
|
||
|
Alpha virt. eigenvalues -- 3.36904 3.45621 3.45621 3.46113 3.46113
|
||
|
Alpha virt. eigenvalues -- 3.63824 3.63824 3.76806 3.76806 3.87110
|
||
|
Alpha virt. eigenvalues -- 3.93508 3.93508 4.25000 5.81024 8.71726
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -92.00249 -11.35919 -9.00886 -6.68888 -6.68791
|
||
|
1 1 C 1S -0.00001 0.97923 -0.00043 0.00049 0.00000
|
||
|
2 2S -0.00005 -0.01018 0.00048 -0.00188 0.00000
|
||
|
3 3S 0.00001 0.04012 0.00002 -0.00037 0.00000
|
||
|
4 4S 0.00004 -0.00035 -0.00321 -0.01282 0.00000
|
||
|
5 5S -0.00007 -0.00090 0.00064 -0.00234 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
8 6PZ 0.00000 0.00286 0.00026 -0.00044 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00101
|
||
|
11 7PZ -0.00006 -0.00326 0.00021 -0.00306 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00052
|
||
|
14 8PZ -0.00003 -0.00110 -0.00113 -0.00660 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
17 9PZ -0.00003 -0.00007 0.00023 -0.00039 0.00000
|
||
|
18 10D 0 0.00000 0.00067 0.00006 -0.00016 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00003 -0.00136 0.00008 -0.00093 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00139
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00002 -0.00006 -0.00005 -0.00134 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00001 -0.00002 0.00001 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00001 -0.00047 0.00004 0.00025 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00071
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.99924 0.00003 -0.27689 0.00001 0.00000
|
||
|
48 2S 0.00328 0.00069 0.98556 -0.00048 0.00000
|
||
|
49 3S 0.00041 0.00216 -0.00969 -0.00245 0.00000
|
||
|
50 4S -0.00071 -0.00043 0.07019 -0.00075 0.00000
|
||
|
51 5S -0.00014 0.00271 0.00654 0.01495 0.00000
|
||
|
52 6S 0.00008 0.00063 -0.00106 0.00240 0.00000
|
||
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.97091
|
||
|
55 7PZ -0.00004 -0.00001 0.00070 0.97060 0.00000
|
||
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 -0.00745
|
||
|
58 8PZ -0.00011 -0.00290 -0.00025 -0.00891 0.00000
|
||
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.06260
|
||
|
61 9PZ 0.00005 -0.00014 -0.00016 0.06323 0.00000
|
||
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00222
|
||
|
64 10PZ 0.00006 -0.00127 -0.00185 -0.00508 0.00000
|
||
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 -0.00075
|
||
|
67 11PZ -0.00001 -0.00005 0.00022 -0.00033 0.00000
|
||
|
68 12D 0 0.00004 0.00119 0.00030 0.00258 0.00000
|
||
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00125
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00035 0.00012 -0.00041 0.00000
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 -0.00004 0.00029 0.00050 0.00113 0.00000
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 -0.00001 0.00009 -0.00018 0.00010 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00017
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 -0.00038 -0.00007 -0.00076 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00036
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -6.68791 -1.09983 -0.69332 -0.47142 -0.46230
|
||
|
1 1 C 1S 0.00000 -0.12303 0.13766 0.08619 0.00000
|
||
|
2 2S 0.00000 0.29856 -0.36508 -0.24025 0.00000
|
||
|
3 3S 0.00000 0.06910 -0.09103 -0.06250 0.00000
|
||
|
4 4S 0.00000 0.14455 -0.29531 -0.31673 0.00000
|
||
|
5 5S 0.00000 0.03183 -0.01407 -0.02552 0.00000
|
||
|
6 6PX -0.00013 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.14399
|
||
|
8 6PZ 0.00000 0.09811 0.00158 0.26539 0.00000
|
||
|
9 7PX 0.00101 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.20719
|
||
|
11 7PZ 0.00000 0.12763 -0.00240 0.33572 0.00000
|
||
|
12 8PX 0.00052 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.12862
|
||
|
14 8PZ 0.00000 0.03154 -0.01763 0.16987 0.00000
|
||
|
15 9PX 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00645
|
||
|
17 9PZ 0.00000 0.00329 0.00142 0.00683 0.00000
|
||
|
18 10D 0 0.00000 0.01743 -0.00493 0.01857 0.00000
|
||
|
19 10D+1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01763
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.02509 -0.00801 0.01853 0.00000
|
||
|
24 11D+1 0.00139 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.04165
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||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
28 12D 0 0.00000 -0.00262 -0.00611 0.00413 0.00000
|
||
|
29 12D+1 0.00011 0.00000 0.00000 0.00000 0.00000
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||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.01506
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||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 13F 0 0.00000 0.00553 -0.00310 0.00222 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00684
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||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
40 14F 0 0.00000 0.00170 -0.00116 -0.00166 0.00000
|
||
|
41 14F+1 0.00071 0.00000 0.00000 0.00000 0.00000
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||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00366
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||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 0.06157 0.04817 -0.00097 0.00000
|
||
|
48 2S 0.00000 -0.23446 -0.18260 0.00666 0.00000
|
||
|
49 3S 0.00000 0.44820 0.38054 -0.00399 0.00000
|
||
|
50 4S 0.00000 0.05396 0.05162 0.00029 0.00000
|
||
|
51 5S 0.00000 0.17186 0.39363 -0.10980 0.00000
|
||
|
52 6S 0.00000 -0.05096 0.03222 -0.04135 0.00000
|
||
|
53 7PX 0.97091 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 -0.20662
|
||
|
55 7PZ 0.00000 0.07613 -0.14164 0.15026 0.00000
|
||
|
56 8PX -0.00745 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.45358
|
||
|
58 8PZ 0.00000 -0.09645 0.27033 -0.30516 0.00000
|
||
|
59 9PX 0.06260 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.18251
|
||
|
61 9PZ 0.00000 -0.05706 0.12520 -0.13641 0.00000
|
||
|
62 10PX 0.00222 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.24660
|
||
|
64 10PZ 0.00000 0.02846 0.04878 -0.11982 0.00000
|
||
|
65 11PX -0.00075 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00405
|
||
|
67 11PZ 0.00000 0.01176 -0.00322 0.00252 0.00000
|
||
|
68 12D 0 0.00000 0.00952 -0.01206 0.01086 0.00000
|
||
|
69 12D+1 0.00125 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 -0.03021
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.03495 -0.02975 0.03340 0.00000
|
||
|
74 13D+1 0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 -0.03280
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 -0.01566 0.00957 -0.00152 0.00000
|
||
|
79 14D+1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 -0.01164 0.00656 -0.01155 0.00000
|
||
|
84 15F+1 -0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.01175
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00832 -0.00371 0.00754 0.00000
|
||
|
91 16F+1 -0.00036 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00224
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
O V V V V
|
||
|
Eigenvalues -- -0.46230 0.04632 0.04632 0.05313 0.09165
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00870 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.00468 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00996 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -2.65374 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -7.09211 0.00000
|
||
|
6 6PX 0.14399 0.00000 0.20701 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.20701 0.00000 0.00000 -0.02669
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.01413 0.00000
|
||
|
9 7PX 0.20719 0.00000 0.29859 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.29859 0.00000 0.00000 -0.00040
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.13283 0.00000
|
||
|
12 8PX 0.12862 0.00000 0.43834 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.43834 0.00000 0.00000 -0.08800
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -1.65206 0.00000
|
||
|
15 9PX 0.00645 0.00000 0.84628 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.84628 0.00000 0.00000 0.43475
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -1.91140 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00341 0.00000
|
||
|
19 10D+1 0.01763 0.00000 0.00295 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00295 0.00000 0.00000 -0.00595
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.10707 0.00000
|
||
|
24 11D+1 0.04165 0.00000 0.00628 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00628 0.00000 0.00000 -0.01522
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.25573 0.00000
|
||
|
29 12D+1 0.01506 0.00000 0.10294 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.10294 0.00000 0.00000 0.06911
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 -0.00587 0.00000
|
||
|
34 13F+1 0.00684 0.00000 -0.00127 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.00127 0.00000 0.00000 -0.00494
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.01536 0.00000
|
||
|
41 14F+1 0.00366 0.00000 0.00586 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00586 0.00000 0.00000 0.00237
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 0.00000 0.00000 0.01003 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 -0.05084 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.05608 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 -0.01426 0.00000
|
||
|
51 5S 0.00000 0.00000 0.00000 1.74150 0.00000
|
||
|
52 6S 0.00000 0.00000 0.00000 7.31915 0.00000
|
||
|
53 7PX -0.20662 0.00000 0.09942 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.09942 0.00000 0.00000 0.05948
|
||
|
55 7PZ 0.00000 0.00000 0.00000 -0.02242 0.00000
|
||
|
56 8PX 0.45358 0.00000 -0.24436 0.00000 0.00000
|
||
|
57 8PY 0.00000 -0.24436 0.00000 0.00000 -0.02547
|
||
|
58 8PZ 0.00000 0.00000 0.00000 -0.11195 0.00000
|
||
|
59 9PX 0.18251 0.00000 -0.09012 0.00000 0.00000
|
||
|
60 9PY 0.00000 -0.09012 0.00000 0.00000 -0.07732
|
||
|
61 9PZ 0.00000 0.00000 0.00000 0.03572 0.00000
|
||
|
62 10PX 0.24660 0.00000 -0.40348 0.00000 0.00000
|
||
|
63 10PY 0.00000 -0.40348 0.00000 0.00000 -0.54317
|
||
|
64 10PZ 0.00000 0.00000 0.00000 -1.94801 0.00000
|
||
|
65 11PX 0.00405 0.00000 -0.83564 0.00000 0.00000
|
||
|
66 11PY 0.00000 -0.83564 0.00000 0.00000 0.90307
|
||
|
67 11PZ 0.00000 0.00000 0.00000 -2.54599 0.00000
|
||
|
68 12D 0 0.00000 0.00000 0.00000 0.12795 0.00000
|
||
|
69 12D+1 -0.03021 0.00000 -0.07535 0.00000 0.00000
|
||
|
70 12D-1 0.00000 -0.07535 0.00000 0.00000 0.00828
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 0.00000 -0.00772 0.00000
|
||
|
74 13D+1 -0.03280 0.00000 -0.06281 0.00000 0.00000
|
||
|
75 13D-1 0.00000 -0.06281 0.00000 0.00000 0.01112
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 0.00000 0.61845 0.00000
|
||
|
79 14D+1 0.00003 0.00000 0.01378 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.01378 0.00000 0.00000 0.05696
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00000 -0.00398 0.00000
|
||
|
84 15F+1 0.01175 0.00000 0.01285 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.01285 0.00000 0.00000 -0.00465
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00000 -0.07525 0.00000
|
||
|
91 16F+1 -0.00224 0.00000 -0.01210 0.00000 0.00000
|
||
|
92 16F-1 0.00000 -0.01210 0.00000 0.00000 0.00089
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.09165 0.09800 0.10685 0.13314 0.13314
|
||
|
1 1 C 1S 0.00000 0.04690 0.02536 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.11604 -0.12390 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.05531 -0.06102 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.19938 1.27699 0.00000 0.00000
|
||
|
5 5S 0.00000 0.56470 3.76105 0.00000 0.00000
|
||
|
6 6PX -0.02669 0.00000 0.00000 0.00000 -0.13789
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.13789 0.00000
|
||
|
8 6PZ 0.00000 0.04057 -0.03547 0.00000 0.00000
|
||
|
9 7PX -0.00040 0.00000 0.00000 0.00000 -0.17516
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.17516 0.00000
|
||
|
11 7PZ 0.00000 0.02336 0.06266 0.00000 0.00000
|
||
|
12 8PX -0.08800 0.00000 0.00000 0.00000 0.29119
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.29119 0.00000
|
||
|
14 8PZ 0.00000 0.68861 1.67056 0.00000 0.00000
|
||
|
15 9PX 0.43475 0.00000 0.00000 0.00000 2.51863
|
||
|
16 9PY 0.00000 0.00000 0.00000 2.51863 0.00000
|
||
|
17 9PZ 0.00000 -1.24109 2.51567 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.00716 -0.00662 0.00000 0.00000
|
||
|
19 10D+1 -0.00595 0.00000 0.00000 0.00000 -0.00156
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00156 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.09224 0.13695 0.00000 0.00000
|
||
|
24 11D+1 -0.01522 0.00000 0.00000 0.00000 -0.00073
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.00073 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.05747 0.72439 0.00000 0.00000
|
||
|
29 12D+1 0.06911 0.00000 0.00000 0.00000 0.63488
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.63488 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00249 0.00302 0.00000 0.00000
|
||
|
34 13F+1 -0.00494 0.00000 0.00000 0.00000 -0.00903
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.00903 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.03036 0.07312 0.00000 0.00000
|
||
|
41 14F+1 0.00237 0.00000 0.00000 0.00000 0.04882
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.04882 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 -0.00387 -0.00361 0.00000 0.00000
|
||
|
48 2S 0.00000 0.03417 0.01799 0.00000 0.00000
|
||
|
49 3S 0.00000 -0.00031 -0.02231 0.00000 0.00000
|
||
|
50 4S 0.00000 -0.01599 0.01082 0.00000 0.00000
|
||
|
51 5S 0.00000 -1.06844 -2.60945 0.00000 0.00000
|
||
|
52 6S 0.00000 1.33141 -3.43095 0.00000 0.00000
|
||
|
53 7PX 0.05948 0.00000 0.00000 0.00000 -0.06852
|
||
|
54 7PY 0.00000 0.00000 0.00000 -0.06852 0.00000
|
||
|
55 7PZ 0.00000 0.03527 0.01929 0.00000 0.00000
|
||
|
56 8PX -0.02547 0.00000 0.00000 0.00000 0.13389
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.13389 0.00000
|
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|
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63 10PY 0.00000 0.00000 0.00000 -0.36769 0.00000
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64 10PZ 0.00000 0.01543 1.22395 0.00000 0.00000
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65 11PX 0.90307 0.00000 0.00000 0.00000 -2.34454
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66 11PY 0.00000 0.00000 0.00000 -2.34454 0.00000
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67 11PZ 0.00000 0.31819 -0.95552 0.00000 0.00000
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70 12D-1 0.00000 0.00000 0.00000 0.03861 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 0.00000 -0.03068 -0.04547 0.00000 0.00000
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74 13D+1 0.01112 0.00000 0.00000 0.00000 0.04484
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80 14D-1 0.00000 0.00000 0.00000 0.70714 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 15F 0 0.00000 0.01171 0.03278 0.00000 0.00000
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84 15F+1 -0.00465 0.00000 0.00000 0.00000 0.00535
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85 15F-1 0.00000 0.00000 0.00000 0.00535 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 -0.04061 -0.02940 0.00000 0.00000
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91 16F+1 0.00089 0.00000 0.00000 0.00000 -0.08195
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92 16F-1 0.00000 0.00000 0.00000 -0.08195 0.00000
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93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.20829 0.24415 0.24415 0.26182 0.35323
|
||
|
1 1 C 1S -0.02294 0.00000 0.00000 -0.03965 0.00000
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2 2S 0.11123 0.00000 0.00000 0.09178 0.00000
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3 3S 0.04460 0.00000 0.00000 -0.00886 0.00000
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4 4S -6.66286 0.00000 0.00000 1.36693 0.00000
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5 5S -13.15269 0.00000 0.00000 5.00928 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.05516 0.00000 0.00000 0.13532 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ -0.23139 0.00000 0.00000 0.30881 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.65342
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ -3.49788 0.00000 0.00000 2.44739 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 -0.03594
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ -2.95908 0.00000 0.00000 2.03637 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02478
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.02026 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.03045
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.76787
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32 12D-2 0.00000 0.35216 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00569
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00436 0.00000 0.00000
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37 13F-2 0.00000 0.00436 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00171 0.00000 0.00000 0.08499 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.12292
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.01805 0.00000 0.00000
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44 14F-2 0.00000 0.01805 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 S 1S -0.02632 0.00000 0.00000 -0.00566 0.00000
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48 2S 0.07684 0.00000 0.00000 0.00210 0.00000
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49 3S -0.29225 0.00000 0.00000 -0.08018 0.00000
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50 4S -0.12454 0.00000 0.00000 0.03252 0.00000
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51 5S 2.39605 0.00000 0.00000 -3.04829 0.00000
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52 6S 16.36561 0.00000 0.00000 -4.64946 0.00000
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53 7PX 0.00000 0.00000 0.00000 0.00000 0.03228
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54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PZ -0.00029 0.00000 0.00000 -0.03255 0.00000
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56 8PX 0.00000 0.00000 0.00000 0.00000 -0.07227
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57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PZ -0.25594 0.00000 0.00000 0.48643 0.00000
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59 9PX 0.00000 0.00000 0.00000 0.00000 -0.02935
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60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PZ 0.02057 0.00000 0.00000 0.01005 0.00000
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62 10PX 0.00000 0.00000 0.00000 0.00000 0.52844
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63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10PZ -5.05128 0.00000 0.00000 1.96053 0.00000
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65 11PX 0.00000 0.00000 0.00000 0.00000 -0.39169
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66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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67 11PZ -3.38016 0.00000 0.00000 -0.39755 0.00000
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68 12D 0 0.39537 0.00000 0.00000 -0.14798 0.00000
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69 12D+1 0.00000 0.00000 0.00000 0.00000 -0.17477
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70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 12D+2 0.00000 0.00000 -0.03453 0.00000 0.00000
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72 12D-2 0.00000 -0.03453 0.00000 0.00000 0.00000
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73 13D 0 0.02181 0.00000 0.00000 0.13810 0.00000
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74 13D+1 0.00000 0.00000 0.00000 0.00000 0.10544
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75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.11081 0.00000 0.00000
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77 13D-2 0.00000 0.11081 0.00000 0.00000 0.00000
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78 14D 0 1.72885 0.00000 0.00000 0.91553 0.00000
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79 14D+1 0.00000 0.00000 0.00000 0.00000 1.10141
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80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 14D+2 0.00000 0.00000 0.73594 0.00000 0.00000
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82 14D-2 0.00000 0.73594 0.00000 0.00000 0.00000
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83 15F 0 -0.01138 0.00000 0.00000 0.03112 0.00000
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84 15F+1 0.00000 0.00000 0.00000 0.00000 0.02428
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85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 15F+2 0.00000 0.00000 -0.01194 0.00000 0.00000
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87 15F-2 0.00000 -0.01194 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 -0.22514 0.00000 0.00000 -0.06264 0.00000
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91 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01497
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|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 16F+2 0.00000 0.00000 0.03155 0.00000 0.00000
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94 16F-2 0.00000 0.03155 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.35323 0.35632 0.37655 0.37655 0.40568
|
||
|
1 1 C 1S 0.00000 0.03050 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.11040 0.00000 0.00000 0.00000
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||
|
3 3S 0.00000 0.06228 0.00000 0.00000 0.00000
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||
|
4 4S 0.00000 -3.16073 0.00000 0.00000 0.00000
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||
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5 5S 0.00000 -2.52389 0.00000 0.00000 0.00000
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||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.14346
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||
|
7 6PY 0.06668 0.00000 0.00000 0.00000 0.00000
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||
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8 6PZ 0.00000 0.02655 0.00000 0.00000 0.00000
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||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.24430
|
||
|
10 7PY 0.01568 0.00000 0.00000 0.00000 0.00000
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||
|
11 7PZ 0.00000 -0.14599 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 -4.19423
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||
|
13 8PY 0.65342 0.00000 0.00000 0.00000 0.00000
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||
|
14 8PZ 0.00000 -3.04877 0.00000 0.00000 0.00000
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||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -2.05755
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||
|
16 9PY -0.03594 0.00000 0.00000 0.00000 0.00000
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||
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17 9PZ 0.00000 -1.56052 0.00000 0.00000 0.00000
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18 10D 0 0.00000 -0.02297 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00458
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20 10D-1 -0.02478 0.00000 0.00000 0.00000 0.00000
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||
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21 10D+2 0.00000 0.00000 0.02731 0.00000 0.00000
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||
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22 10D-2 0.00000 0.00000 0.00000 0.02731 0.00000
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||
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23 11D 0 0.00000 -0.25592 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.23563
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25 11D-1 -0.03045 0.00000 0.00000 0.00000 0.00000
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||
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26 11D+2 0.00000 0.00000 -0.08990 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 -0.08990 0.00000
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28 12D 0 0.00000 -2.40417 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -3.28206
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30 12D-1 -0.76787 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 1.44166 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 1.44166 0.00000
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33 13F 0 0.00000 0.00359 0.00000 0.00000 0.00000
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.03185
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35 13F-1 0.00569 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 -0.01961 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.01961 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.22602 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.28103
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42 14F-1 -0.12292 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.10671 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.10671 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 S 1S 0.00000 -0.00841 0.00000 0.00000 0.00000
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|
48 2S 0.00000 0.01444 0.00000 0.00000 0.00000
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||
|
49 3S 0.00000 -0.10890 0.00000 0.00000 0.00000
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||
|
50 4S 0.00000 -0.03367 0.00000 0.00000 0.00000
|
||
|
51 5S 0.00000 5.91039 0.00000 0.00000 0.00000
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52 6S 0.00000 1.51298 0.00000 0.00000 0.00000
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|
53 7PX 0.00000 0.00000 0.00000 0.00000 -0.05147
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||
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54 7PY 0.03228 0.00000 0.00000 0.00000 0.00000
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55 7PZ 0.00000 -0.08196 0.00000 0.00000 0.00000
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||
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.15491
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||
|
57 8PY -0.07227 0.00000 0.00000 0.00000 0.00000
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||
|
58 8PZ 0.00000 -0.48630 0.00000 0.00000 0.00000
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||
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.05577
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||
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60 9PY -0.02935 0.00000 0.00000 0.00000 0.00000
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||
|
61 9PZ 0.00000 0.12110 0.00000 0.00000 0.00000
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|
62 10PX 0.00000 0.00000 0.00000 0.00000 4.64706
|
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63 10PY 0.52844 0.00000 0.00000 0.00000 0.00000
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64 10PZ 0.00000 -1.69263 0.00000 0.00000 0.00000
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65 11PX 0.00000 0.00000 0.00000 0.00000 1.67144
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66 11PY -0.39169 0.00000 0.00000 0.00000 0.00000
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||
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67 11PZ 0.00000 0.73340 0.00000 0.00000 0.00000
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68 12D 0 0.00000 0.22359 0.00000 0.00000 0.00000
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69 12D+1 0.00000 0.00000 0.00000 0.00000 -0.19167
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70 12D-1 -0.17477 0.00000 0.00000 0.00000 0.00000
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71 12D+2 0.00000 0.00000 0.04615 0.00000 0.00000
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|
72 12D-2 0.00000 0.00000 0.00000 0.04615 0.00000
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73 13D 0 0.00000 0.01729 0.00000 0.00000 0.00000
|
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|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.01818
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75 13D-1 0.10544 0.00000 0.00000 0.00000 0.00000
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76 13D+2 0.00000 0.00000 -0.05962 0.00000 0.00000
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77 13D-2 0.00000 0.00000 0.00000 -0.05962 0.00000
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78 14D 0 0.00000 -0.00527 0.00000 0.00000 0.00000
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79 14D+1 0.00000 0.00000 0.00000 0.00000 -3.19684
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80 14D-1 1.10141 0.00000 0.00000 0.00000 0.00000
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|
81 14D+2 0.00000 0.00000 -1.20421 0.00000 0.00000
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||
|
82 14D-2 0.00000 0.00000 0.00000 -1.20421 0.00000
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|
83 15F 0 0.00000 -0.02612 0.00000 0.00000 0.00000
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||
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 -0.03867
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|
85 15F-1 0.02428 0.00000 0.00000 0.00000 0.00000
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||
|
86 15F+2 0.00000 0.00000 -0.02960 0.00000 0.00000
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|
87 15F-2 0.00000 0.00000 0.00000 -0.02960 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 0.03223 0.00000 0.00000 0.00000
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91 16F+1 0.00000 0.00000 0.00000 0.00000 0.39919
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||
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92 16F-1 -0.01497 0.00000 0.00000 0.00000 0.00000
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|
93 16F+2 0.00000 0.00000 0.13000 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.13000 0.00000
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||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.40568 0.46012 0.52169 0.52169 0.58740
|
||
|
1 1 C 1S 0.00000 -0.08798 0.00000 0.00000 0.05361
|
||
|
2 2S 0.00000 0.21860 0.00000 0.00000 -0.10047
|
||
|
3 3S 0.00000 0.02076 0.00000 0.00000 0.11000
|
||
|
4 4S 0.00000 13.47384 0.00000 0.00000 -4.00800
|
||
|
5 5S 0.00000 9.78809 0.00000 0.00000 -4.52727
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.08046 0.00000
|
||
|
7 6PY -0.14346 0.00000 0.08046 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.05334 0.00000 0.00000 0.24438
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.33984 0.00000
|
||
|
10 7PY -0.24430 0.00000 0.33984 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.52496 0.00000 0.00000 0.25424
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.91052 0.00000
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||
|
13 8PY -4.19423 0.00000 -0.91052 0.00000 0.00000
|
||
|
14 8PZ 0.00000 6.65606 0.00000 0.00000 -6.43149
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00740 0.00000
|
||
|
16 9PY -2.05755 0.00000 0.00740 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.36434 0.00000 0.00000 -1.03002
|
||
|
18 10D 0 0.00000 -0.02273 0.00000 0.00000 0.04847
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.01192 0.00000
|
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36 37 38 39 40
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V V V V V
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Eigenvalues -- 0.64441 0.69797 0.69797 0.69963 0.69963
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41 42 43 44 45
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V V V V V
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Eigenvalues -- 0.76410 0.77023 0.77023 0.82473 0.82473
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 -0.03350 0.00000 0.00000 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.02541 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.02541 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 -0.12766 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 -0.12766
|
||
|
90 16F 0 0.57455 0.00000 0.00000 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 -0.51315 0.00000 0.00000
|
||
|
92 16F-1 0.00000 -0.51315 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 1.00149 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 1.00149
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.90488 0.90488 0.98001 1.06591 1.06591
|
||
|
1 1 C 1S 0.00000 0.00000 0.06457 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.12184 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.10021 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 4.01494 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 2.12975 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.01304 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.01304
|
||
|
8 6PZ 0.00000 0.00000 -0.17253 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.62543 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.62543
|
||
|
11 7PZ 0.00000 0.00000 -0.34341 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -4.24822 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -4.24822
|
||
|
14 8PZ 0.00000 0.00000 0.77272 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.88407 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.88407
|
||
|
17 9PZ 0.00000 0.00000 -0.09907 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01286 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.05449 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.05449
|
||
|
21 10D+2 -0.01695 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.01695 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.31450 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.22721 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.22721
|
||
|
26 11D+2 -0.18395 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.18395 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.58810 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -2.19550 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -2.19550
|
||
|
31 12D+2 0.87618 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.87618 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00075 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.05458 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.05458
|
||
|
36 13F+2 -0.01873 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.01873 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.12960 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.65647 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.65647
|
||
|
43 14F+2 0.18804 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.18804 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 0.00000 0.02172 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.05018 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.47921 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.09913 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 -1.00757 0.00000 0.00000
|
||
|
52 6S 0.00000 0.00000 -3.88372 0.00000 0.00000
|
||
|
53 7PX 0.00000 0.00000 0.00000 0.04214 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.04214
|
||
|
55 7PZ 0.00000 0.00000 0.09532 0.00000 0.00000
|
||
|
56 8PX 0.00000 0.00000 0.00000 0.11319 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.11319
|
||
|
58 8PZ 0.00000 0.00000 -0.58957 0.00000 0.00000
|
||
|
59 9PX 0.00000 0.00000 0.00000 -0.07583 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 -0.07583
|
||
|
61 9PZ 0.00000 0.00000 -0.12317 0.00000 0.00000
|
||
|
62 10PX 0.00000 0.00000 0.00000 4.29496 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 4.29496
|
||
|
64 10PZ 0.00000 0.00000 3.30615 0.00000 0.00000
|
||
|
65 11PX 0.00000 0.00000 0.00000 0.71771 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.71771
|
||
|
67 11PZ 0.00000 0.00000 1.11466 0.00000 0.00000
|
||
|
68 12D 0 0.00000 0.00000 0.56785 0.00000 0.00000
|
||
|
69 12D+1 0.00000 0.00000 0.00000 -0.60862 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 -0.60862
|
||
|
71 12D+2 0.27290 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.27290 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 0.13158 0.00000 0.00000
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.01484 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.01484
|
||
|
76 13D+2 0.06156 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.06156 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 -2.00374 0.00000 0.00000
|
||
|
79 14D+1 0.00000 0.00000 0.00000 -2.48982 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 -2.48982
|
||
|
81 14D+2 -0.77397 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 -0.77397 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 -0.07933 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 -0.05629 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 -0.05629
|
||
|
86 15F+2 -0.11356 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 -0.11356 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 1.03237 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 1.64385 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 1.64385
|
||
|
93 16F+2 1.21822 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 1.21822 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.13408 1.13408 1.14995 1.16361 1.16361
|
||
|
1 1 C 1S 0.00000 0.00000 0.04370 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.76893 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.40541 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 20.04450 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 6.71790 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.12198 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.40730 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 9.80044 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 1.45380 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00399 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.01678 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.01678 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.75413 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 1.10420 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 1.10420 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 1.99986 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.56426 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 -0.56426 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.01123 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.07223 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.07223 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.13115 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.13115
|
||
|
40 14F 0 0.00000 0.00000 0.86652 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 -0.50479 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.50479 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 1.12923 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 1.12923
|
||
|
47 2 S 1S 0.00000 0.00000 0.06827 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.13190 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 1.48641 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.43980 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 -17.77363 0.00000 0.00000
|
||
|
52 6S 0.00000 0.00000 -8.78004 0.00000 0.00000
|
||
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PZ 0.00000 0.00000 0.09701 0.00000 0.00000
|
||
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PZ 0.00000 0.00000 1.74933 0.00000 0.00000
|
||
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PZ 0.00000 0.00000 -0.20031 0.00000 0.00000
|
||
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10PZ 0.00000 0.00000 11.18816 0.00000 0.00000
|
||
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 11PZ 0.00000 0.00000 0.90646 0.00000 0.00000
|
||
|
68 12D 0 0.00000 0.00000 -1.29909 0.00000 0.00000
|
||
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 12D+2 -0.05166 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 -0.05166 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 -0.07363 0.00000 0.00000
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 13D+2 -0.06552 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 -0.06552 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 -2.79850 0.00000 0.00000
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.22941 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.22941 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.16405 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 15F+2 -0.07175 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 -0.07175 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.04884 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.04884
|
||
|
90 16F 0 0.00000 0.00000 0.68606 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.39678 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.39678 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 -0.57214 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 -0.57214
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.32967 1.32967 1.41391 1.44462 1.44462
|
||
|
1 1 C 1S 0.00000 0.00000 0.01865 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.91311 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.60653 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 19.45361 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 6.84486 0.00000 0.00000
|
||
|
6 6PX -0.09168 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.09168 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.02813 0.00000 0.00000
|
||
|
9 7PX -0.50738 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.50738 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.73186 0.00000 0.00000
|
||
|
12 8PX -0.72019 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.72019 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 9.98807 0.00000 0.00000
|
||
|
15 9PX 0.12650 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.12650 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 1.27223 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.04844 0.00000 0.00000
|
||
|
19 10D+1 0.01497 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.01497 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.01260 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01260
|
||
|
23 11D 0 0.00000 0.00000 1.71816 0.00000 0.00000
|
||
|
24 11D+1 -0.56768 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.56768 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.91202 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.91202
|
||
|
28 12D 0 0.00000 0.00000 1.05701 0.00000 0.00000
|
||
|
29 12D+1 0.48759 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.48759 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.58846 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.58846
|
||
|
33 13F 0 0.00000 0.00000 0.21344 0.00000 0.00000
|
||
|
34 13F+1 -0.09522 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.09522 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.13025 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.13025
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.79902 0.00000 0.00000
|
||
|
41 14F+1 1.18802 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 1.18802 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 1.64025 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.64025
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
47 2 S 1S 0.00000 0.00000 0.04006 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.20373 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 1.20478 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.75111 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 -17.10306 0.00000 0.00000
|
||
|
52 6S 0.00000 0.00000 -8.82376 0.00000 0.00000
|
||
|
53 7PX -0.04313 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 -0.04313 0.00000 0.00000 0.00000
|
||
|
55 7PZ 0.00000 0.00000 0.01820 0.00000 0.00000
|
||
|
56 8PX -0.81014 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 -0.81014 0.00000 0.00000 0.00000
|
||
|
58 8PZ 0.00000 0.00000 2.69087 0.00000 0.00000
|
||
|
59 9PX 0.09584 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.09584 0.00000 0.00000 0.00000
|
||
|
61 9PZ 0.00000 0.00000 -0.21786 0.00000 0.00000
|
||
|
62 10PX 0.78676 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.78676 0.00000 0.00000 0.00000
|
||
|
64 10PZ 0.00000 0.00000 10.56618 0.00000 0.00000
|
||
|
65 11PX -0.08603 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 -0.08603 0.00000 0.00000 0.00000
|
||
|
67 11PZ 0.00000 0.00000 0.98674 0.00000 0.00000
|
||
|
68 12D 0 0.00000 0.00000 -1.84224 0.00000 0.00000
|
||
|
69 12D+1 0.01226 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.01226 0.00000 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 -0.85907 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 -0.85907
|
||
|
73 13D 0 0.00000 0.00000 0.07115 0.00000 0.00000
|
||
|
74 13D+1 -0.18619 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 -0.18619 0.00000 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 -0.09828 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 -0.09828
|
||
|
78 14D 0 0.00000 0.00000 -1.77327 0.00000 0.00000
|
||
|
79 14D+1 -0.85667 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 -0.85667 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 -0.52793 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 -0.52793
|
||
|
83 15F 0 0.00000 0.00000 0.35514 0.00000 0.00000
|
||
|
84 15F+1 -0.13116 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 -0.13116 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 -0.08558 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 -0.08558
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 -0.41077 0.00000 0.00000
|
||
|
91 16F+1 1.15462 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 1.15462 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 1.29449 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 1.29449
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.59672 1.66220 1.66220 1.72293 2.01342
|
||
|
1 1 C 1S -0.02050 0.00000 0.00000 -0.01242 0.00000
|
||
|
2 2S 0.72980 0.00000 0.00000 1.15349 0.00000
|
||
|
3 3S 0.22468 0.00000 0.00000 0.61995 0.00000
|
||
|
4 4S 14.88558 0.00000 0.00000 2.74712 0.00000
|
||
|
5 5S 5.75721 0.00000 0.00000 0.45459 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.25201 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.25201 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.35063 0.00000 0.00000 0.07961 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.64379 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.64379 0.00000 0.00000 0.00000
|
||
|
11 7PZ 1.95187 0.00000 0.00000 0.44957 0.00000
|
||
|
12 8PX 0.00000 0.00000 6.66229 0.00000 0.00000
|
||
|
13 8PY 0.00000 6.66229 0.00000 0.00000 0.00000
|
||
|
14 8PZ 8.12357 0.00000 0.00000 -2.30696 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.31288 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.31288 0.00000 0.00000 0.00000
|
||
|
17 9PZ 1.14817 0.00000 0.00000 -0.37448 0.00000
|
||
|
18 10D 0 -0.04547 0.00000 0.00000 -0.08430 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.03538 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.03538 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02567
|
||
|
23 11D 0 2.27201 0.00000 0.00000 -0.88486 0.00000
|
||
|
24 11D+1 0.00000 0.00000 2.87082 0.00000 0.00000
|
||
|
25 11D-1 0.00000 2.87082 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.24048
|
||
|
28 12D 0 1.33733 0.00000 0.00000 -1.67725 0.00000
|
||
|
29 12D+1 0.00000 0.00000 2.59011 0.00000 0.00000
|
||
|
30 12D-1 0.00000 2.59011 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.02290
|
||
|
33 13F 0 0.00466 0.00000 0.00000 -0.01297 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.01356 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.01356 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.04519
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.99419 0.00000 0.00000 -0.96669 0.00000
|
||
|
41 14F+1 0.00000 0.00000 1.71794 0.00000 0.00000
|
||
|
42 14F-1 0.00000 1.71794 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.21740
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S -0.02907 0.00000 0.00000 0.07981 0.00000
|
||
|
48 2S -0.09343 0.00000 0.00000 0.41404 0.00000
|
||
|
49 3S -0.69578 0.00000 0.00000 2.30256 0.00000
|
||
|
50 4S 0.02870 0.00000 0.00000 0.59298 0.00000
|
||
|
51 5S -13.07967 0.00000 0.00000 -0.15748 0.00000
|
||
|
52 6S -7.25695 0.00000 0.00000 -2.78651 0.00000
|
||
|
53 7PX 0.00000 0.00000 0.05568 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.05568 0.00000 0.00000 0.00000
|
||
|
55 7PZ -0.00701 0.00000 0.00000 -0.22243 0.00000
|
||
|
56 8PX 0.00000 0.00000 -1.63611 0.00000 0.00000
|
||
|
57 8PY 0.00000 -1.63611 0.00000 0.00000 0.00000
|
||
|
58 8PZ 3.15320 0.00000 0.00000 -1.90801 0.00000
|
||
|
59 9PX 0.00000 0.00000 -0.05566 0.00000 0.00000
|
||
|
60 9PY 0.00000 -0.05566 0.00000 0.00000 0.00000
|
||
|
61 9PZ -0.00555 0.00000 0.00000 0.45745 0.00000
|
||
|
62 10PX 0.00000 0.00000 -5.91765 0.00000 0.00000
|
||
|
63 10PY 0.00000 -5.91765 0.00000 0.00000 0.00000
|
||
|
64 10PZ 8.04473 0.00000 0.00000 4.53923 0.00000
|
||
|
65 11PX 0.00000 0.00000 -0.23588 0.00000 0.00000
|
||
|
66 11PY 0.00000 -0.23588 0.00000 0.00000 0.00000
|
||
|
67 11PZ 0.84073 0.00000 0.00000 0.82700 0.00000
|
||
|
68 12D 0 -2.46619 0.00000 0.00000 -0.02317 0.00000
|
||
|
69 12D+1 0.00000 0.00000 3.07221 0.00000 0.00000
|
||
|
70 12D-1 0.00000 3.07221 0.00000 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 1.45696
|
||
|
73 13D 0 0.02659 0.00000 0.00000 -0.54893 0.00000
|
||
|
74 13D+1 0.00000 0.00000 -0.19137 0.00000 0.00000
|
||
|
75 13D-1 0.00000 -0.19137 0.00000 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 -1.30434
|
||
|
78 14D 0 -1.52773 0.00000 0.00000 -2.40339 0.00000
|
||
|
79 14D+1 0.00000 0.00000 2.37579 0.00000 0.00000
|
||
|
80 14D-1 0.00000 2.37579 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 -0.50990
|
||
|
83 15F 0 -0.11198 0.00000 0.00000 -0.15583 0.00000
|
||
|
84 15F+1 0.00000 0.00000 -0.03070 0.00000 0.00000
|
||
|
85 15F-1 0.00000 -0.03070 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.13312
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 1.21959 0.00000 0.00000 0.99957 0.00000
|
||
|
91 16F+1 0.00000 0.00000 -1.57343 0.00000 0.00000
|
||
|
92 16F-1 0.00000 -1.57343 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 -0.26639
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.01342 2.05749 2.05749 2.15665 2.29294
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01539 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 1.05201 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.63211 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 3.32352 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 1.32452 0.00000
|
||
|
6 6PX 0.00000 0.05385 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.05385 0.00000 -0.29909
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.36780 0.00000
|
||
|
9 7PX 0.00000 0.31703 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.31703 0.00000 0.38916
|
||
|
11 7PZ 0.00000 0.00000 0.00000 1.28219 0.00000
|
||
|
12 8PX 0.00000 -0.19051 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.19051 0.00000 -0.28749
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.52445 0.00000
|
||
|
15 9PX 0.00000 -0.28530 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.28530 0.00000 -0.07040
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.34328 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.08636 0.00000
|
||
|
19 10D+1 0.00000 0.04402 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.04402 0.00000 -0.09440
|
||
|
21 10D+2 -0.02567 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.49779 0.00000
|
||
|
24 11D+1 0.00000 -0.01106 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.01106 0.00000 0.15565
|
||
|
26 11D+2 -0.24048 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.70141 0.00000
|
||
|
29 12D+1 0.00000 -0.16855 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.16855 0.00000 -0.04377
|
||
|
31 12D+2 0.02290 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 -0.03883 0.00000
|
||
|
34 13F+1 0.00000 0.18755 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.18755 0.00000 -0.06861
|
||
|
36 13F+2 -0.04519 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.31759 0.00000
|
||
|
41 14F+1 0.00000 -0.50684 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.50684 0.00000 0.09132
|
||
|
43 14F+2 -0.21740 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 0.00000 0.00000 0.03697 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.09689 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.97507 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.55805 0.00000
|
||
|
51 5S 0.00000 0.00000 0.00000 -1.78044 0.00000
|
||
|
52 6S 0.00000 0.00000 0.00000 -2.96331 0.00000
|
||
|
53 7PX 0.00000 -0.02995 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 -0.02995 0.00000 0.54777
|
||
|
55 7PZ 0.00000 0.00000 0.00000 -0.28733 0.00000
|
||
|
56 8PX 0.00000 0.18743 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.18743 0.00000 1.64894
|
||
|
58 8PZ 0.00000 0.00000 0.00000 -1.05681 0.00000
|
||
|
59 9PX 0.00000 0.10571 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.10571 0.00000 -1.62955
|
||
|
61 9PZ 0.00000 0.00000 0.00000 0.71644 0.00000
|
||
|
62 10PX 0.00000 0.01445 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.01445 0.00000 -0.78082
|
||
|
64 10PZ 0.00000 0.00000 0.00000 4.14582 0.00000
|
||
|
65 11PX 0.00000 0.26943 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.26943 0.00000 0.38044
|
||
|
67 11PZ 0.00000 0.00000 0.00000 0.28092 0.00000
|
||
|
68 12D 0 0.00000 0.00000 0.00000 -1.89355 0.00000
|
||
|
69 12D+1 0.00000 1.30439 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 1.30439 0.00000 0.24452
|
||
|
71 12D+2 1.45696 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 0.00000 1.01215 0.00000
|
||
|
74 13D+1 0.00000 -1.28903 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 -1.28903 0.00000 -0.10431
|
||
|
76 13D+2 -1.30434 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 0.00000 -0.97568 0.00000
|
||
|
79 14D+1 0.00000 -0.51841 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 -0.51841 0.00000 -0.21557
|
||
|
81 14D+2 -0.50990 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00000 0.42017 0.00000
|
||
|
84 15F+1 0.00000 -0.04553 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 -0.04553 0.00000 -0.59213
|
||
|
86 15F+2 0.13312 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00000 0.52063 0.00000
|
||
|
91 16F+1 0.00000 -0.24543 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 -0.24543 0.00000 0.33049
|
||
|
93 16F+2 -0.26639 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.29294 2.31915 2.31915 2.35197 2.35197
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX -0.29909 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PX 0.38916 0.00000 0.00000 0.00000 0.00000
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|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 8PX -0.28749 0.00000 0.00000 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
15 9PX -0.07040 0.00000 0.00000 0.00000 0.00000
|
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|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 10D+1 -0.09440 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 10D+2 0.00000 0.00000 0.00000 -0.04515 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04515
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 11D+1 0.15565 0.00000 0.00000 0.00000 0.00000
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|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 11D+2 0.00000 0.00000 0.00000 0.18323 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.18323
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 12D+1 -0.04377 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.23521 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.23521
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
34 13F+1 -0.06861 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.15566 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.15566
|
||
|
38 13F+3 0.00000 0.05249 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.05249 0.00000 0.00000
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|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
41 14F+1 0.09132 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.26397 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.26397
|
||
|
45 14F+3 0.00000 0.04017 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.04017 0.00000 0.00000
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||
|
47 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 7PX 0.54777 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 8PX 1.64894 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
59 9PX -1.62955 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10PX -0.78082 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 11PX 0.38044 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 12D+1 0.24452 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 -0.33780 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 -0.33780
|
||
|
73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 13D+1 -0.10431 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.17686 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.17686
|
||
|
78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 14D+1 -0.21557 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.22007 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.22007
|
||
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 15F+1 -0.59213 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 1.25913 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 1.25913
|
||
|
88 15F+3 0.00000 1.26759 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 1.26759 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 16F+1 0.33049 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 -0.64366 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 -0.64366
|
||
|
95 16F+3 0.00000 -0.70072 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 -0.70072 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.43588 2.43588 2.44440 3.00273 3.03730
|
||
|
1 1 C 1S 0.00000 0.00000 0.03603 0.02474 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.19985 -0.89742 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.48297 -0.44870 0.00000
|
||
|
4 4S 0.00000 0.00000 -2.07633 -6.58342 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.38085 -1.78506 0.00000
|
||
|
6 6PX -0.89503 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.89503 0.00000 0.00000 0.86802
|
||
|
8 6PZ 0.00000 0.00000 0.16553 -0.42541 0.00000
|
||
|
9 7PX 1.11300 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 1.11300 0.00000 0.00000 -2.05324
|
||
|
11 7PZ 0.00000 0.00000 0.23762 -1.47791 0.00000
|
||
|
12 8PX 0.07361 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.07361 0.00000 0.00000 -1.33896
|
||
|
14 8PZ 0.00000 0.00000 0.60747 -3.02269 0.00000
|
||
|
15 9PX 0.26720 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.26720 0.00000 0.00000 -0.07369
|
||
|
17 9PZ 0.00000 0.00000 -0.25110 -0.30402 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.16890 0.19674 0.00000
|
||
|
19 10D+1 0.18219 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.18219 0.00000 0.00000 -0.10488
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 1.20697 -0.62356 0.00000
|
||
|
24 11D+1 -0.32140 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.32140 0.00000 0.00000 -1.92626
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.38178 -0.14052 0.00000
|
||
|
29 12D+1 0.17701 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.17701 0.00000 0.00000 -0.67942
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.10602 -0.66006 0.00000
|
||
|
34 13F+1 -0.03842 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.03842 0.00000 0.00000 0.22065
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.68938 0.64862 0.00000
|
||
|
41 14F+1 -0.25742 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.25742 0.00000 0.00000 -1.18756
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 0.00000 -0.05585 -0.01980 0.00000
|
||
|
48 2S 0.00000 0.00000 0.06618 0.05335 0.00000
|
||
|
49 3S 0.00000 0.00000 -1.13604 -0.41764 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.93728 -0.78612 0.00000
|
||
|
51 5S 0.00000 0.00000 0.55254 6.82996 0.00000
|
||
|
52 6S 0.00000 0.00000 2.82034 2.32967 0.00000
|
||
|
53 7PX 0.14794 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.14794 0.00000 0.00000 0.37537
|
||
|
55 7PZ 0.00000 0.00000 -0.13413 -0.43109 0.00000
|
||
|
56 8PX 0.74583 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.74583 0.00000 0.00000 2.75450
|
||
|
58 8PZ 0.00000 0.00000 0.76995 -3.02332 0.00000
|
||
|
59 9PX -0.43382 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 -0.43382 0.00000 0.00000 -1.23096
|
||
|
61 9PZ 0.00000 0.00000 0.53501 1.46064 0.00000
|
||
|
62 10PX -0.72568 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 -0.72568 0.00000 0.00000 1.02942
|
||
|
64 10PZ 0.00000 0.00000 -2.70258 -3.65422 0.00000
|
||
|
65 11PX -0.11543 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 -0.11543 0.00000 0.00000 0.06326
|
||
|
67 11PZ 0.00000 0.00000 -0.54327 -0.24313 0.00000
|
||
|
68 12D 0 0.00000 0.00000 0.54229 1.88234 0.00000
|
||
|
69 12D+1 0.00523 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00523 0.00000 0.00000 -2.23675
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 -0.55390 -0.14419 0.00000
|
||
|
74 13D+1 -0.07718 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 -0.07718 0.00000 0.00000 0.14975
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 1.13324 0.48149 0.00000
|
||
|
79 14D+1 0.46838 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.46838 0.00000 0.00000 -0.12339
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 1.07962 -0.87008 0.00000
|
||
|
84 15F+1 0.96672 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.96672 0.00000 0.00000 0.95429
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 -1.00904 -0.00827 0.00000
|
||
|
91 16F+1 -0.88500 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 -0.88500 0.00000 0.00000 0.32892
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.03730 3.36904 3.45621 3.45621 3.46113
|
||
|
1 1 C 1S 0.00000 -0.20272 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.13822 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.36353 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 24.50660 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 6.24358 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.86802 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -1.16142 0.00000 0.00000 0.00000
|
||
|
9 7PX -2.05324 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 5.54929 0.00000 0.00000 0.00000
|
||
|
12 8PX -1.33896 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 11.77233 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.07369 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.35177 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.04522 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -0.10488 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 1.22305 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 1.22305 0.00000
|
||
|
23 11D 0 0.00000 3.01179 0.00000 0.00000 0.00000
|
||
|
24 11D+1 -1.92626 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.95063 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.95063 0.00000
|
||
|
28 12D 0 0.00000 1.99020 0.00000 0.00000 0.00000
|
||
|
29 12D+1 -0.67942 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.25958 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.25958 0.00000
|
||
|
33 13F 0 0.00000 -0.06481 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.22065 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.18411 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.18411 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 1.20468
|
||
|
40 14F 0 0.00000 0.61408 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -1.18756 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 -0.07168 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -0.07168 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.60385
|
||
|
47 2 S 1S 0.00000 -0.01199 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.40965 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.39060 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 -0.08192 0.00000 0.00000 0.00000
|
||
|
51 5S 0.00000 -22.80022 0.00000 0.00000 0.00000
|
||
|
52 6S 0.00000 -8.02154 0.00000 0.00000 0.00000
|
||
|
53 7PX 0.37537 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PZ 0.00000 0.52924 0.00000 0.00000 0.00000
|
||
|
56 8PX 2.75450 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PZ 0.00000 7.04289 0.00000 0.00000 0.00000
|
||
|
59 9PX -1.23096 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PZ 0.00000 -1.68673 0.00000 0.00000 0.00000
|
||
|
62 10PX 1.02942 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10PZ 0.00000 11.75441 0.00000 0.00000 0.00000
|
||
|
65 11PX 0.06326 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 11PZ 0.00000 0.75978 0.00000 0.00000 0.00000
|
||
|
68 12D 0 0.00000 -3.40646 0.00000 0.00000 0.00000
|
||
|
69 12D+1 -2.23675 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.23586 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.23586 0.00000
|
||
|
73 13D 0 0.00000 -0.35169 0.00000 0.00000 0.00000
|
||
|
74 13D+1 0.14975 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 -0.05259 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 -0.05259 0.00000
|
||
|
78 14D 0 0.00000 -2.22202 0.00000 0.00000 0.00000
|
||
|
79 14D+1 -0.12339 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 -0.07677 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 -0.07677 0.00000
|
||
|
83 15F 0 0.00000 0.59245 0.00000 0.00000 0.00000
|
||
|
84 15F+1 0.95429 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 -0.00344 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 -0.00344 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 -0.11628
|
||
|
90 16F 0 0.00000 0.56586 0.00000 0.00000 0.00000
|
||
|
91 16F+1 0.32892 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 -0.20791 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 -0.20791 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.15944
|
||
|
86 87 88 89 90
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.46113 3.63824 3.63824 3.76806 3.76806
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.40597 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.40597
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 1.23193 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.23193
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 2.85961 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 2.85961
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.03581 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.03581
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -1.26992 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.26992
|
||
|
21 10D+2 0.00000 0.21819 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.21819 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 2.50854 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 2.50854
|
||
|
26 11D+2 0.00000 -0.29044 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.29044 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.79939 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.79939
|
||
|
31 12D+2 0.00000 -0.29754 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.29754 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.35366 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.35366
|
||
|
36 13F+2 0.00000 1.24387 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 1.24387 0.00000 0.00000
|
||
|
38 13F+3 1.20468 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.72711 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.72711
|
||
|
43 14F+2 0.00000 -0.87741 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 -0.87741 0.00000 0.00000
|
||
|
45 14F+3 -0.60385 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 7PX 0.00000 0.00000 0.00000 -0.13147 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 -0.13147
|
||
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 8PX 0.00000 0.00000 0.00000 -1.62212 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 -1.62212
|
||
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 9PX 0.00000 0.00000 0.00000 0.45161 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.45161
|
||
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10PX 0.00000 0.00000 0.00000 -2.39783 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 -2.39783
|
||
|
64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 11PX 0.00000 0.00000 0.00000 -0.03844 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 -0.03844
|
||
|
67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 12D+1 0.00000 0.00000 0.00000 1.84223 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 1.84223
|
||
|
71 12D+2 0.00000 0.26679 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.26679 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 13D+1 0.00000 0.00000 0.00000 -0.00917 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00917
|
||
|
76 13D+2 0.00000 -0.09136 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 -0.09136 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 14D+1 0.00000 0.00000 0.00000 1.05215 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 1.05215
|
||
|
81 14D+2 0.00000 0.29072 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.29072 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 -0.13203 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 -0.13203
|
||
|
86 15F+2 0.00000 0.40836 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.40836 0.00000 0.00000
|
||
|
88 15F+3 -0.11628 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 -0.90091 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.90091
|
||
|
93 16F+2 0.00000 -0.54279 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 -0.54279 0.00000 0.00000
|
||
|
95 16F+3 0.15944 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.87110 3.93508 3.93508 4.25000 5.81024
|
||
|
1 1 C 1S 0.21863 0.00000 0.00000 -0.10627 0.47925
|
||
|
2 2S 0.00613 0.00000 0.00000 -0.68373 2.00996
|
||
|
3 3S -0.70877 0.00000 0.00000 -0.31731 -0.12559
|
||
|
4 4S 1.44093 0.00000 0.00000 6.51082 2.13136
|
||
|
5 5S 1.02809 0.00000 0.00000 1.79455 -0.39385
|
||
|
6 6PX 0.00000 0.23980 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.23980 0.00000 0.00000
|
||
|
8 6PZ -0.33829 0.00000 0.00000 -0.68118 0.33703
|
||
|
9 7PX 0.00000 -0.66520 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.66520 0.00000 0.00000
|
||
|
11 7PZ -0.10567 0.00000 0.00000 1.76474 -0.92105
|
||
|
12 8PX 0.00000 1.64937 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 1.64937 0.00000 0.00000
|
||
|
14 8PZ 1.39642 0.00000 0.00000 3.42381 -2.58530
|
||
|
15 9PX 0.00000 0.30049 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.30049 0.00000 0.00000
|
||
|
17 9PZ 0.07932 0.00000 0.00000 0.29955 -0.56646
|
||
|
18 10D 0 -1.32047 0.00000 0.00000 -0.00737 0.13131
|
||
|
19 10D+1 0.00000 -0.39960 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.39960 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 1.28047 0.00000 0.00000 1.59689 -2.18807
|
||
|
24 11D+1 0.00000 -0.15694 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.15694 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.15541 0.00000 0.00000 0.41465 -1.68357
|
||
|
29 12D+1 0.00000 0.86373 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.86373 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.17973 0.00000 0.00000 1.29521 -0.17782
|
||
|
34 13F+1 0.00000 -1.31929 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -1.31929 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.55073 0.00000 0.00000 -0.12911 -1.13175
|
||
|
41 14F+1 0.00000 0.57735 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.57735 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S -0.01456 0.00000 0.00000 -0.03943 0.14458
|
||
|
48 2S -0.19785 0.00000 0.00000 0.25352 3.84940
|
||
|
49 3S -0.71948 0.00000 0.00000 -0.58726 8.32872
|
||
|
50 4S -0.33042 0.00000 0.00000 -0.70096 -3.71509
|
||
|
51 5S -0.65249 0.00000 0.00000 -5.03016 -3.26379
|
||
|
52 6S -1.14887 0.00000 0.00000 -2.28679 -1.21593
|
||
|
53 7PX 0.00000 0.00725 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00725 0.00000 0.00000
|
||
|
55 7PZ -0.02777 0.00000 0.00000 -0.22395 -0.02270
|
||
|
56 8PX 0.00000 0.40212 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.40212 0.00000 0.00000
|
||
|
58 8PZ -0.17580 0.00000 0.00000 1.21926 -2.68749
|
||
|
59 9PX 0.00000 -0.12633 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 -0.12633 0.00000 0.00000
|
||
|
61 9PZ 0.39002 0.00000 0.00000 0.93482 -0.21405
|
||
|
62 10PX 0.00000 -1.59760 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 -1.59760 0.00000 0.00000
|
||
|
64 10PZ 0.53627 0.00000 0.00000 2.56454 5.14802
|
||
|
65 11PX 0.00000 -0.23212 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 -0.23212 0.00000 0.00000
|
||
|
67 11PZ 0.25283 0.00000 0.00000 0.30901 0.48132
|
||
|
68 12D 0 0.27505 0.00000 0.00000 0.07083 -0.70092
|
||
|
69 12D+1 0.00000 -0.13534 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 -0.13534 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.22113 0.00000 0.00000 -0.86282 0.73469
|
||
|
74 13D+1 0.00000 -0.36385 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 -0.36385 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 -0.19025 0.00000 0.00000 -0.42609 -2.48945
|
||
|
79 14D+1 0.00000 0.85106 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.85106 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 -0.69913 0.00000 0.00000 0.18564 -0.39731
|
||
|
84 15F+1 0.00000 0.84780 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.84780 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.30787 0.00000 0.00000 -0.34962 1.18075
|
||
|
91 16F+1 0.00000 -0.39707 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 -0.39707 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96
|
||
|
V
|
||
|
Eigenvalues -- 8.71726
|
||
|
1 1 C 1S 1.73938
|
||
|
2 2S 7.29293
|
||
|
3 3S -2.56006
|
||
|
4 4S 4.24342
|
||
|
5 5S 0.89568
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000
|
||
|
8 6PZ -0.56673
|
||
|
9 7PX 0.00000
|
||
|
10 7PY 0.00000
|
||
|
11 7PZ 5.04975
|
||
|
12 8PX 0.00000
|
||
|
13 8PY 0.00000
|
||
|
14 8PZ 1.02942
|
||
|
15 9PX 0.00000
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.01321
|
||
|
18 10D 0 0.56461
|
||
|
19 10D+1 0.00000
|
||
|
20 10D-1 0.00000
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000
|
||
|
23 11D 0 1.52270
|
||
|
24 11D+1 0.00000
|
||
|
25 11D-1 0.00000
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000
|
||
|
28 12D 0 -0.49750
|
||
|
29 12D+1 0.00000
|
||
|
30 12D-1 0.00000
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000
|
||
|
33 13F 0 0.42641
|
||
|
34 13F+1 0.00000
|
||
|
35 13F-1 0.00000
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000
|
||
|
38 13F+3 0.00000
|
||
|
39 13F-3 0.00000
|
||
|
40 14F 0 -0.05576
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000
|
||
|
43 14F+2 0.00000
|
||
|
44 14F-2 0.00000
|
||
|
45 14F+3 0.00000
|
||
|
46 14F-3 0.00000
|
||
|
47 2 S 1S -0.05151
|
||
|
48 2S -1.25673
|
||
|
49 3S -2.61222
|
||
|
50 4S 2.17879
|
||
|
51 5S -5.05738
|
||
|
52 6S -1.62434
|
||
|
53 7PX 0.00000
|
||
|
54 7PY 0.00000
|
||
|
55 7PZ 0.26496
|
||
|
56 8PX 0.00000
|
||
|
57 8PY 0.00000
|
||
|
58 8PZ 5.09235
|
||
|
59 9PX 0.00000
|
||
|
60 9PY 0.00000
|
||
|
61 9PZ -1.05279
|
||
|
62 10PX 0.00000
|
||
|
63 10PY 0.00000
|
||
|
64 10PZ 3.60521
|
||
|
65 11PX 0.00000
|
||
|
66 11PY 0.00000
|
||
|
67 11PZ 0.22978
|
||
|
68 12D 0 -3.33497
|
||
|
69 12D+1 0.00000
|
||
|
70 12D-1 0.00000
|
||
|
71 12D+2 0.00000
|
||
|
72 12D-2 0.00000
|
||
|
73 13D 0 -0.41542
|
||
|
74 13D+1 0.00000
|
||
|
75 13D-1 0.00000
|
||
|
76 13D+2 0.00000
|
||
|
77 13D-2 0.00000
|
||
|
78 14D 0 -0.77688
|
||
|
79 14D+1 0.00000
|
||
|
80 14D-1 0.00000
|
||
|
81 14D+2 0.00000
|
||
|
82 14D-2 0.00000
|
||
|
83 15F 0 0.84121
|
||
|
84 15F+1 0.00000
|
||
|
85 15F-1 0.00000
|
||
|
86 15F+2 0.00000
|
||
|
87 15F-2 0.00000
|
||
|
88 15F+3 0.00000
|
||
|
89 15F-3 0.00000
|
||
|
90 16F 0 0.91678
|
||
|
91 16F+1 0.00000
|
||
|
92 16F-1 0.00000
|
||
|
93 16F+2 0.00000
|
||
|
94 16F-2 0.00000
|
||
|
95 16F+3 0.00000
|
||
|
96 16F-3 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.00040
|
||
|
2 2S -0.11767 0.28024
|
||
|
3 3S 0.01286 0.06847 0.01858
|
||
|
4 4S -0.08609 0.22709 0.05666 0.20860
|
||
|
5 5S -0.00894 0.02079 0.00504 0.01687 0.00187
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.01383 -0.03507 -0.00984 -0.07034 -0.00367
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00971 -0.04164 -0.01207 -0.08714 -0.00446
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00725 -0.02493 -0.00687 -0.04395 -0.00307
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00031 -0.00117 -0.00033 -0.00210 -0.00009
|
||
|
18 10D 0 -0.00056 0.00254 0.00052 -0.00190 0.00015
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00392 0.00598 0.00125 0.00014 0.00044
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00022 0.00046 0.00012 0.00014 -0.00010
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 13F 0 -0.00094 0.00225 0.00052 0.00101 0.00016
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00097 0.00133 0.00031 0.00111 0.00011
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S -0.00089 0.00084 -0.00006 -0.00409 0.00106
|
||
|
48 2S 0.00453 -0.00446 0.00005 0.01476 -0.00443
|
||
|
49 3S -0.00098 -0.00418 -0.00333 -0.04626 0.00901
|
||
|
50 4S 0.00004 -0.00277 -0.00100 -0.00775 0.00103
|
||
|
51 5S 0.02624 -0.06607 -0.01699 -0.05684 0.00270
|
||
|
52 6S 0.00776 -0.01706 -0.00385 -0.00381 -0.00103
|
||
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PZ -0.01545 0.03651 0.00841 -0.00721 -0.00169
|
||
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PZ 0.01993 -0.05413 -0.01231 0.00300 0.00094
|
||
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PZ 0.01239 -0.03009 -0.00684 -0.00283 -0.00024
|
||
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10PZ -0.00836 0.01950 0.00497 0.02773 0.00329
|
||
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 11PZ -0.00173 0.00409 0.00095 0.00186 0.00036
|
||
|
68 12D 0 -0.00072 0.00462 0.00112 0.00146 0.00019
|
||
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 -0.00518 0.01327 0.00305 0.00326 0.00068
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00340 -0.00781 -0.00185 -0.00462 -0.00060
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00143 -0.00310 -0.00068 0.00004 -0.00017
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 -0.00126 0.00203 0.00043 -0.00008 0.00013
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.02073
|
||
|
7 6PY 0.00000 0.02073
|
||
|
8 6PZ 0.00000 0.00000 0.08007
|
||
|
9 7PX 0.02983 0.00000 0.00000 0.04293
|
||
|
10 7PY 0.00000 0.02983 0.00000 0.00000 0.04293
|
||
|
11 7PZ 0.00000 0.00000 0.10161 0.00000 0.00000
|
||
|
12 8PX 0.01852 0.00000 0.00000 0.02665 0.00000
|
||
|
13 8PY 0.00000 0.01852 0.00000 0.00000 0.02665
|
||
|
14 8PZ 0.00000 0.00000 0.04815 0.00000 0.00000
|
||
|
15 9PX 0.00093 0.00000 0.00000 0.00134 0.00000
|
||
|
16 9PY 0.00000 0.00093 0.00000 0.00000 0.00134
|
||
|
17 9PZ 0.00000 0.00000 0.00214 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00663 0.00000 0.00000
|
||
|
19 10D+1 0.00254 0.00000 0.00000 0.00365 0.00000
|
||
|
20 10D-1 0.00000 0.00254 0.00000 0.00000 0.00365
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00736 0.00000 0.00000
|
||
|
24 11D+1 0.00600 0.00000 0.00000 0.00863 0.00000
|
||
|
25 11D-1 0.00000 0.00600 0.00000 0.00000 0.00863
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00083 0.00000 0.00000
|
||
|
29 12D+1 0.00217 0.00000 0.00000 0.00312 0.00000
|
||
|
30 12D-1 0.00000 0.00217 0.00000 0.00000 0.00312
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00113 0.00000 0.00000
|
||
|
34 13F+1 0.00098 0.00000 0.00000 0.00142 0.00000
|
||
|
35 13F-1 0.00000 0.00098 0.00000 0.00000 0.00142
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
41 14F+1 0.00053 0.00000 0.00000 0.00076 0.00000
|
||
|
42 14F-1 0.00000 0.00053 0.00000 0.00000 0.00076
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 0.00000 0.00579 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.02126 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.04352 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00547 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 -0.01166 0.00000 0.00000
|
||
|
52 6S 0.00000 0.00000 -0.01592 0.00000 0.00000
|
||
|
53 7PX -0.02988 0.00000 0.00000 -0.04183 0.00000
|
||
|
54 7PY 0.00000 -0.02988 0.00000 0.00000 -0.04183
|
||
|
55 7PZ 0.00000 0.00000 0.04670 0.00000 0.00000
|
||
|
56 8PX 0.06531 0.00000 0.00000 0.09397 0.00000
|
||
|
57 8PY 0.00000 0.06531 0.00000 0.00000 0.09397
|
||
|
58 8PZ 0.00000 0.00000 -0.09003 0.00000 0.00000
|
||
|
59 9PX 0.02627 0.00000 0.00000 0.03788 0.00000
|
||
|
60 9PY 0.00000 0.02627 0.00000 0.00000 0.03788
|
||
|
61 9PZ 0.00000 0.00000 -0.04163 0.00000 0.00000
|
||
|
62 10PX 0.03551 0.00000 0.00000 0.05110 0.00000
|
||
|
63 10PY 0.00000 0.03551 0.00000 0.00000 0.05110
|
||
|
64 10PZ 0.00000 0.00000 -0.02893 0.00000 0.00000
|
||
|
65 11PX 0.00058 0.00000 0.00000 0.00084 0.00000
|
||
|
66 11PY 0.00000 0.00058 0.00000 0.00000 0.00084
|
||
|
67 11PZ 0.00000 0.00000 0.00182 0.00000 0.00000
|
||
|
68 12D 0 0.00000 0.00000 0.00380 0.00000 0.00000
|
||
|
69 12D+1 -0.00435 0.00000 0.00000 -0.00626 0.00000
|
||
|
70 12D-1 0.00000 -0.00435 0.00000 0.00000 -0.00626
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 0.01225 0.00000 0.00000
|
||
|
74 13D+1 -0.00472 0.00000 0.00000 -0.00680 0.00000
|
||
|
75 13D-1 0.00000 -0.00472 0.00000 0.00000 -0.00680
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 -0.00193 0.00000 0.00000
|
||
|
79 14D+1 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
80 14D-1 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 -0.00420 0.00000 0.00000
|
||
|
84 15F+1 0.00169 0.00000 0.00000 0.00243 0.00000
|
||
|
85 15F-1 0.00000 0.00169 0.00000 0.00000 0.00243
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00281 0.00000 0.00000
|
||
|
91 16F+1 -0.00032 0.00000 0.00000 -0.00046 0.00000
|
||
|
92 16F-1 0.00000 -0.00032 0.00000 0.00000 -0.00046
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.12902
|
||
|
12 8PX 0.00000 0.01654
|
||
|
13 8PY 0.00000 0.00000 0.01654
|
||
|
14 8PZ 0.06112 0.00000 0.00000 0.03021
|
||
|
15 9PX 0.00000 0.00083 0.00000 0.00000 0.00004
|
||
|
16 9PY 0.00000 0.00000 0.00083 0.00000 0.00000
|
||
|
17 9PZ 0.00271 0.00000 0.00000 0.00124 0.00000
|
||
|
18 10D 0 0.00847 0.00000 0.00000 0.00379 0.00000
|
||
|
19 10D+1 0.00000 0.00227 0.00000 0.00000 0.00011
|
||
|
20 10D-1 0.00000 0.00000 0.00227 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00945 0.00000 0.00000 0.00409 0.00000
|
||
|
24 11D+1 0.00000 0.00536 0.00000 0.00000 0.00027
|
||
|
25 11D-1 0.00000 0.00000 0.00536 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00107 0.00000 0.00000 0.00074 0.00000
|
||
|
29 12D+1 0.00000 0.00194 0.00000 0.00000 0.00010
|
||
|
30 12D-1 0.00000 0.00000 0.00194 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00146 0.00000 0.00000 0.00061 0.00000
|
||
|
34 13F+1 0.00000 0.00088 0.00000 0.00000 0.00004
|
||
|
35 13F-1 0.00000 0.00000 0.00088 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00034 0.00000 0.00000 -0.00021 0.00000
|
||
|
41 14F+1 0.00000 0.00047 0.00000 0.00000 0.00002
|
||
|
42 14F-1 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00730 0.00000 0.00000 0.00121 0.00000
|
||
|
48 2S -0.02704 0.00000 0.00000 -0.00416 0.00000
|
||
|
49 3S 0.05495 0.00000 0.00000 0.00677 0.00000
|
||
|
50 4S 0.00688 0.00000 0.00000 0.00077 0.00000
|
||
|
51 5S -0.01592 0.00000 0.00000 -0.02028 0.00000
|
||
|
52 6S -0.02047 0.00000 0.00000 -0.00921 0.00000
|
||
|
53 7PX 0.00000 -0.02607 0.00000 0.00000 -0.00130
|
||
|
54 7PY 0.00000 0.00000 -0.02607 0.00000 0.00000
|
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 -0.00937 -0.00412 0.00000 0.00000 0.01149
|
||
|
74 13D+1 0.00000 0.00000 0.00698 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00698 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00126 0.00117 0.00000 0.00000 -0.00167
|
||
|
79 14D+1 0.00000 0.00000 -0.00009 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00185 0.00128 0.00000 0.00000 -0.00345
|
||
|
84 15F+1 0.00000 0.00000 -0.00259 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 -0.00259 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 -0.00087 -0.00086 0.00000 0.00000 0.00155
|
||
|
91 16F+1 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 8PX 0.20579
|
||
|
57 8PY 0.00000 0.20579
|
||
|
58 8PZ 0.00000 0.00000 0.17559
|
||
|
59 9PX 0.08232 0.00000 0.00000 0.03723
|
||
|
60 9PY 0.00000 0.08232 0.00000 0.00000 0.03723
|
||
|
61 9PZ 0.00000 0.00000 0.08041 0.00000 0.00000
|
||
|
62 10PX 0.11184 0.00000 0.00000 0.04515 0.00000
|
||
|
63 10PY 0.00000 0.11184 0.00000 0.00000 0.04515
|
||
|
64 10PZ 0.00000 0.00000 0.04705 0.00000 0.00000
|
||
|
65 11PX 0.00184 0.00000 0.00000 0.00069 0.00000
|
||
|
66 11PY 0.00000 0.00184 0.00000 0.00000 0.00069
|
||
|
67 11PZ 0.00000 0.00000 -0.00277 0.00000 0.00000
|
||
|
68 12D 0 0.00000 0.00000 -0.00752 0.00000 0.00000
|
||
|
69 12D+1 -0.01371 0.00000 0.00000 -0.00544 0.00000
|
||
|
70 12D-1 0.00000 -0.01371 0.00000 0.00000 -0.00544
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 -0.02160 0.00000 0.00000
|
||
|
74 13D+1 -0.01488 0.00000 0.00000 -0.00597 0.00000
|
||
|
75 13D-1 0.00000 -0.01488 0.00000 0.00000 -0.00597
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 0.00455 0.00000 0.00000
|
||
|
79 14D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00642 0.00000 0.00000
|
||
|
84 15F+1 0.00533 0.00000 0.00000 0.00213 0.00000
|
||
|
85 15F-1 0.00000 0.00533 0.00000 0.00000 0.00213
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 -0.00410 0.00000 0.00000
|
||
|
91 16F+1 -0.00101 0.00000 0.00000 -0.00043 0.00000
|
||
|
92 16F-1 0.00000 -0.00101 0.00000 0.00000 -0.00043
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 9PZ 0.04154
|
||
|
62 10PX 0.00000 0.06082
|
||
|
63 10PY 0.00000 0.00000 0.06082
|
||
|
64 10PZ 0.02051 0.00000 0.00000 0.01758
|
||
|
65 11PX 0.00000 0.00100 0.00000 0.00000 0.00002
|
||
|
66 11PY 0.00000 0.00000 0.00100 0.00000 0.00000
|
||
|
67 11PZ -0.00144 0.00000 0.00000 -0.00012 0.00000
|
||
|
68 12D 0 -0.00337 0.00000 0.00000 -0.00163 0.00000
|
||
|
69 12D+1 0.00000 -0.00745 0.00000 0.00000 -0.00012
|
||
|
70 12D-1 0.00000 0.00000 -0.00745 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 -0.01030 0.00000 0.00000 -0.00446 0.00000
|
||
|
74 13D+1 0.00000 -0.00809 0.00000 0.00000 -0.00013
|
||
|
75 13D-1 0.00000 0.00000 -0.00809 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00237 0.00000 0.00000 0.00020 0.00000
|
||
|
79 14D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00307 0.00000 0.00000 0.00137 0.00000
|
||
|
84 15F+1 0.00000 0.00290 0.00000 0.00000 0.00005
|
||
|
85 15F-1 0.00000 0.00000 0.00290 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 -0.00202 0.00000 0.00000 -0.00084 0.00000
|
||
|
91 16F+1 0.00000 -0.00055 0.00000 0.00000 -0.00001
|
||
|
92 16F-1 0.00000 0.00000 -0.00055 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 11PY 0.00002
|
||
|
67 11PZ 0.00000 0.00016
|
||
|
68 12D 0 0.00000 0.00018 0.00036
|
||
|
69 12D+1 0.00000 0.00000 0.00000 0.00091
|
||
|
70 12D-1 -0.00012 0.00000 0.00000 0.00000 0.00091
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00059 0.00105 0.00000 0.00000
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.00099 0.00000
|
||
|
75 13D-1 -0.00013 0.00000 0.00000 0.00000 0.00099
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 -0.00022 -0.00028 0.00000 0.00000
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 -0.00019 -0.00031 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 -0.00036 0.00000
|
||
|
85 15F-1 0.00005 0.00000 0.00000 0.00000 -0.00036
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00013 0.00020 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
92 16F-1 -0.00001 0.00000 0.00000 0.00000 0.00007
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 12D+2 0.00000
|
||
|
72 12D-2 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 0.00322
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.00108
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00108
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 -0.00088 0.00000 0.00000
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 -0.00099 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00039
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00065 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 13D+2 0.00000
|
||
|
77 13D-2 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 0.00034
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00026 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 14D+2 0.00000
|
||
|
82 14D-2 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00031
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00014
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 15F+2 0.00000
|
||
|
87 15F-2 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 16F+1 0.00001
|
||
|
92 16F-1 0.00000 0.00001
|
||
|
93 16F+2 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96
|
||
|
96 16F-3 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.00040
|
||
|
2 2S -0.11767 0.28024
|
||
|
3 3S 0.01286 0.06847 0.01858
|
||
|
4 4S -0.08609 0.22709 0.05666 0.20860
|
||
|
5 5S -0.00894 0.02079 0.00504 0.01687 0.00187
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.01383 -0.03507 -0.00984 -0.07034 -0.00367
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00971 -0.04164 -0.01207 -0.08714 -0.00446
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00725 -0.02493 -0.00687 -0.04395 -0.00307
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00031 -0.00117 -0.00033 -0.00210 -0.00009
|
||
|
18 10D 0 -0.00056 0.00254 0.00052 -0.00190 0.00015
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00392 0.00598 0.00125 0.00014 0.00044
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00022 0.00046 0.00012 0.00014 -0.00010
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00094 0.00225 0.00052 0.00101 0.00016
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00097 0.00133 0.00031 0.00111 0.00011
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 11PY 0.00000 0.00000 0.00100 0.00000 0.00000
|
||
|
67 11PZ -0.00144 0.00000 0.00000 -0.00012 0.00000
|
||
|
68 12D 0 -0.00337 0.00000 0.00000 -0.00163 0.00000
|
||
|
69 12D+1 0.00000 -0.00745 0.00000 0.00000 -0.00012
|
||
|
70 12D-1 0.00000 0.00000 -0.00745 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 -0.01030 0.00000 0.00000 -0.00446 0.00000
|
||
|
74 13D+1 0.00000 -0.00809 0.00000 0.00000 -0.00013
|
||
|
75 13D-1 0.00000 0.00000 -0.00809 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00237 0.00000 0.00000 0.00020 0.00000
|
||
|
79 14D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00307 0.00000 0.00000 0.00137 0.00000
|
||
|
84 15F+1 0.00000 0.00290 0.00000 0.00000 0.00005
|
||
|
85 15F-1 0.00000 0.00000 0.00290 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 -0.00202 0.00000 0.00000 -0.00084 0.00000
|
||
|
91 16F+1 0.00000 -0.00055 0.00000 0.00000 -0.00001
|
||
|
92 16F-1 0.00000 0.00000 -0.00055 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 11PY 0.00002
|
||
|
67 11PZ 0.00000 0.00016
|
||
|
68 12D 0 0.00000 0.00018 0.00036
|
||
|
69 12D+1 0.00000 0.00000 0.00000 0.00091
|
||
|
70 12D-1 -0.00012 0.00000 0.00000 0.00000 0.00091
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00059 0.00105 0.00000 0.00000
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.00099 0.00000
|
||
|
75 13D-1 -0.00013 0.00000 0.00000 0.00000 0.00099
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 -0.00022 -0.00028 0.00000 0.00000
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 -0.00019 -0.00031 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 -0.00036 0.00000
|
||
|
85 15F-1 0.00005 0.00000 0.00000 0.00000 -0.00036
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00013 0.00020 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
92 16F-1 -0.00001 0.00000 0.00000 0.00000 0.00007
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 12D+2 0.00000
|
||
|
72 12D-2 0.00000 0.00000
|
||
|
73 13D 0 0.00000 0.00000 0.00322
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.00108
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00108
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 -0.00088 0.00000 0.00000
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 -0.00099 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00039
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00065 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 13D+2 0.00000
|
||
|
77 13D-2 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 0.00034
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00026 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 14D+2 0.00000
|
||
|
82 14D-2 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00031
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00014
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 15F+2 0.00000
|
||
|
87 15F-2 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 16F+1 0.00001
|
||
|
92 16F-1 0.00000 0.00001
|
||
|
93 16F+2 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96
|
||
|
96 16F-3 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 2.00081
|
||
|
2 2S -0.02432 0.56049
|
||
|
3 3S 0.01330 0.10477 0.03716
|
||
|
4 4S -0.02539 0.37917 0.06071 0.41719
|
||
|
5 5S -0.00121 0.02087 0.00275 0.02747 0.00374
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 0.00000 0.00001 0.00000 -0.00010 0.00002
|
||
|
48 2S 0.00000 -0.00031 0.00000 0.00263 -0.00073
|
||
|
49 3S -0.00004 -0.00209 -0.00077 -0.03649 0.00681
|
||
|
50 4S 0.00000 -0.00065 -0.00006 -0.00355 0.00044
|
||
|
51 5S 0.00265 -0.04958 -0.00696 -0.06541 0.00329
|
||
|
52 6S 0.00076 -0.01269 -0.00153 -0.00478 -0.00168
|
||
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PZ 0.00000 -0.00181 -0.00006 0.00036 0.00003
|
||
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PZ -0.00265 0.04541 0.00663 -0.00223 -0.00028
|
||
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PZ -0.00011 0.01013 0.00088 0.00084 0.00003
|
||
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10PZ 0.00167 -0.02224 -0.00365 -0.03477 -0.00239
|
||
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 11PZ 0.00016 -0.00271 -0.00035 -0.00188 -0.00036
|
||
|
68 12D 0 -0.00019 0.00417 0.00093 0.00070 0.00002
|
||
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 -0.00016 0.00438 0.00070 0.00043 0.00001
|
||
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 0.00069 -0.00726 -0.00127 -0.00351 -0.00015
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 -0.00025 0.00113 0.00035 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00042 -0.00145 -0.00037 0.00002 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.04146
|
||
|
7 6PY 0.00000 0.04146
|
||
|
8 6PZ 0.00000 0.00000 0.16013
|
||
|
9 7PX 0.03649 0.00000 0.00000 0.08586
|
||
|
10 7PY 0.00000 0.03649 0.00000 0.00000 0.08586
|
||
|
11 7PZ 0.00000 0.00000 0.12428 0.00000 0.00000
|
||
|
12 8PX 0.00822 0.00000 0.00000 0.03595 0.00000
|
||
|
13 8PY 0.00000 0.00822 0.00000 0.00000 0.03595
|
||
|
14 8PZ 0.00000 0.00000 0.02137 0.00000 0.00000
|
||
|
15 9PX 0.00011 0.00000 0.00000 0.00062 0.00000
|
||
|
16 9PY 0.00000 0.00011 0.00000 0.00000 0.00062
|
||
|
17 9PZ 0.00000 0.00000 0.00024 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
76 77 78 79 80
|
||
|
76 13D+2 0.00000
|
||
|
77 13D-2 0.00000 0.00000
|
||
|
78 14D 0 0.00000 0.00000 0.00068
|
||
|
79 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 14D+2 0.00000
|
||
|
82 14D-2 0.00000 0.00000
|
||
|
83 15F 0 0.00000 0.00000 0.00062
|
||
|
84 15F+1 0.00000 0.00000 0.00000 0.00028
|
||
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 -0.00026 0.00000 0.00000
|
||
|
91 16F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 15F+2 0.00000
|
||
|
87 15F-2 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 16F+1 0.00001
|
||
|
92 16F-1 0.00000 0.00001
|
||
|
93 16F+2 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96
|
||
|
96 16F-3 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96613 0.98306 0.98306 0.00000
|
||
|
2 2S 1.00543 0.50272 0.50272 0.00000
|
||
|
3 3S 0.21319 0.10659 0.10659 0.00000
|
||
|
4 4S 0.71141 0.35570 0.35570 0.00000
|
||
|
5 5S 0.05866 0.02933 0.02933 0.00000
|
||
|
6 6PX 0.10324 0.05162 0.05162 0.00000
|
||
|
7 6PY 0.10324 0.05162 0.05162 0.00000
|
||
|
8 6PZ 0.36709 0.18354 0.18354 0.00000
|
||
|
9 7PX 0.24692 0.12346 0.12346 0.00000
|
||
|
10 7PY 0.24692 0.12346 0.12346 0.00000
|
||
|
11 7PZ 0.63935 0.31968 0.31968 0.00000
|
||
|
12 8PX 0.16855 0.08427 0.08427 0.00000
|
||
|
13 8PY 0.16855 0.08427 0.08427 0.00000
|
||
|
14 8PZ 0.16703 0.08351 0.08351 0.00000
|
||
|
15 9PX 0.00509 0.00255 0.00255 0.00000
|
||
|
16 9PY 0.00509 0.00255 0.00255 0.00000
|
||
|
17 9PZ 0.00379 0.00190 0.00190 0.00000
|
||
|
18 10D 0 0.00780 0.00390 0.00390 0.00000
|
||
|
19 10D+1 0.00444 0.00222 0.00222 0.00000
|
||
|
20 10D-1 0.00444 0.00222 0.00222 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01329 0.00664 0.00664 0.00000
|
||
|
24 11D+1 0.03242 0.01621 0.01621 0.00000
|
||
|
25 11D-1 0.03242 0.01621 0.01621 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00736 -0.00368 -0.00368 0.00000
|
||
|
29 12D+1 0.01368 0.00684 0.00684 0.00000
|
||
|
30 12D-1 0.01368 0.00684 0.00684 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00097 0.00048 0.00048 0.00000
|
||
|
34 13F+1 0.00184 0.00092 0.00092 0.00000
|
||
|
35 13F-1 0.00184 0.00092 0.00092 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00018 0.00009 0.00009 0.00000
|
||
|
41 14F+1 0.00266 0.00133 0.00133 0.00000
|
||
|
42 14F-1 0.00266 0.00133 0.00133 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 S 1S 1.99997 0.99999 0.99999 0.00000
|
||
|
48 2S 1.91657 0.95829 0.95829 0.00000
|
||
|
49 3S 1.10518 0.55259 0.55259 0.00000
|
||
|
50 4S 0.18219 0.09109 0.09109 0.00000
|
||
|
51 5S 0.62338 0.31169 0.31169 0.00000
|
||
|
52 6S -0.02101 -0.01050 -0.01050 0.00000
|
||
|
53 7PX 1.95242 0.97621 0.97621 0.00000
|
||
|
54 7PY 1.95242 0.97621 0.97621 0.00000
|
||
|
55 7PZ 1.95407 0.97704 0.97704 0.00000
|
||
|
56 8PX 0.78164 0.39082 0.39082 0.00000
|
||
|
57 8PY 0.78164 0.39082 0.39082 0.00000
|
||
|
58 8PZ 0.71562 0.35781 0.35781 0.00000
|
||
|
59 9PX 0.26502 0.13251 0.13251 0.00000
|
||
|
60 9PY 0.26502 0.13251 0.13251 0.00000
|
||
|
61 9PZ 0.29254 0.14627 0.14627 0.00000
|
||
|
62 10PX 0.39436 0.19718 0.19718 0.00000
|
||
|
63 10PY 0.39436 0.19718 0.19718 0.00000
|
||
|
64 10PZ 0.06168 0.03084 0.03084 0.00000
|
||
|
65 11PX 0.00345 0.00173 0.00173 0.00000
|
||
|
66 11PY 0.00345 0.00173 0.00173 0.00000
|
||
|
67 11PZ -0.00572 -0.00286 -0.00286 0.00000
|
||
|
68 12D 0 0.00966 0.00483 0.00483 0.00000
|
||
|
69 12D+1 0.01455 0.00728 0.00728 0.00000
|
||
|
70 12D-1 0.01455 0.00728 0.00728 0.00000
|
||
|
71 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
72 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
73 13D 0 0.02400 0.01200 0.01200 0.00000
|
||
|
74 13D+1 0.00782 0.00391 0.00391 0.00000
|
||
|
75 13D-1 0.00782 0.00391 0.00391 0.00000
|
||
|
76 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
77 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 14D 0 -0.00978 -0.00489 -0.00489 0.00000
|
||
|
79 14D+1 -0.00002 -0.00001 -0.00001 0.00000
|
||
|
80 14D-1 -0.00002 -0.00001 -0.00001 0.00000
|
||
|
81 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
82 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 15F 0 0.00460 0.00230 0.00230 0.00000
|
||
|
84 15F+1 0.00276 0.00138 0.00138 0.00000
|
||
|
85 15F-1 0.00276 0.00138 0.00138 0.00000
|
||
|
86 15F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
87 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
88 15F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 16F 0 0.00010 0.00005 0.00005 0.00000
|
||
|
91 16F+1 -0.00086 -0.00043 -0.00043 0.00000
|
||
|
92 16F-1 -0.00086 -0.00043 -0.00043 0.00000
|
||
|
93 16F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
94 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
95 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
96 16F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 C 5.748856 0.555773
|
||
|
2 S 0.555773 15.139599
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 C 0.000000 0.000000
|
||
|
2 S 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.304629 0.000000
|
||
|
2 S 0.304629 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C -0.304629 0.000000
|
||
|
2 S 0.304629 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 79.9408
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 1.5621 Tot= 1.5621
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -18.7012 YY= -18.7012 ZZ= -20.3532
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.5507 YY= 0.5507 ZZ= -1.1013
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.6693 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 1.7339 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 1.7339 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -24.3541 YYYY= -24.3541 ZZZZ= -96.4866 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -8.1180 XXZZ= -17.6945 YYZZ= -17.6945
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 3.296771483090D+01 E-N=-1.100644409096D+03 KE= 4.352510277022D+02
|
||
|
Symmetry A1 KE= 3.588872854462D+02
|
||
|
Symmetry A2 KE= 3.265668629773D-51
|
||
|
Symmetry B1 KE= 3.818187112798D+01
|
||
|
Symmetry B2 KE= 3.818187112798D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -92.002490 121.177912
|
||
|
2 O -11.359195 16.041988
|
||
|
3 O -9.008858 18.706092
|
||
|
4 O -6.688883 17.580122
|
||
|
5 O -6.687907 17.588196
|
||
|
6 O -6.687907 17.588196
|
||
|
7 O -1.099828 2.174816
|
||
|
8 O -0.693325 2.144588
|
||
|
9 O -0.471418 1.618125
|
||
|
10 O -0.462301 1.502740
|
||
|
11 O -0.462301 1.502740
|
||
|
12 V 0.046316 0.892702
|
||
|
13 V 0.046316 0.892702
|
||
|
14 V 0.053132 0.124064
|
||
|
15 V 0.091649 0.187550
|
||
|
16 V 0.091649 0.187550
|
||
|
17 V 0.098000 0.224220
|
||
|
18 V 0.106847 0.186280
|
||
|
19 V 0.133140 0.468141
|
||
|
20 V 0.133140 0.468141
|
||
|
21 V 0.208291 0.517941
|
||
|
22 V 0.244147 0.369871
|
||
|
23 V 0.244147 0.369871
|
||
|
24 V 0.261820 0.740049
|
||
|
25 V 0.353233 0.499672
|
||
|
26 V 0.353233 0.499672
|
||
|
27 V 0.356323 0.502427
|
||
|
28 V 0.376553 0.411596
|
||
|
29 V 0.376553 0.411596
|
||
|
30 V 0.405678 0.656091
|
||
|
31 V 0.405678 0.656091
|
||
|
32 V 0.460116 1.218432
|
||
|
33 V 0.521695 1.188312
|
||
|
34 V 0.521695 1.188312
|
||
|
35 V 0.587405 1.207086
|
||
|
36 V 0.644411 1.574045
|
||
|
37 V 0.697973 1.178976
|
||
|
38 V 0.697973 1.178976
|
||
|
39 V 0.699635 1.236607
|
||
|
40 V 0.699635 1.236607
|
||
|
41 V 0.764097 1.544407
|
||
|
42 V 0.770234 1.548501
|
||
|
43 V 0.770234 1.548501
|
||
|
44 V 0.824733 0.923482
|
||
|
45 V 0.824733 0.923482
|
||
|
46 V 0.904879 1.081490
|
||
|
47 V 0.904879 1.081490
|
||
|
48 V 0.980005 1.824010
|
||
|
49 V 1.065908 1.268437
|
||
|
50 V 1.065908 1.268437
|
||
|
51 V 1.134076 1.330421
|
||
|
52 V 1.134076 1.330421
|
||
|
53 V 1.149946 2.227869
|
||
|
54 V 1.163609 1.234483
|
||
|
55 V 1.163609 1.234483
|
||
|
56 V 1.329666 1.573032
|
||
|
57 V 1.329666 1.573032
|
||
|
58 V 1.413911 1.990716
|
||
|
59 V 1.444624 1.614703
|
||
|
60 V 1.444624 1.614703
|
||
|
61 V 1.596723 2.786886
|
||
|
62 V 1.662201 2.341285
|
||
|
63 V 1.662201 2.341285
|
||
|
64 V 1.722926 3.588676
|
||
|
65 V 2.013419 3.398669
|
||
|
66 V 2.013419 3.398669
|
||
|
67 V 2.057492 3.386834
|
||
|
68 V 2.057492 3.386834
|
||
|
69 V 2.156648 4.476916
|
||
|
70 V 2.292936 6.447842
|
||
|
71 V 2.292936 6.447842
|
||
|
72 V 2.319147 2.973643
|
||
|
73 V 2.319147 2.973643
|
||
|
74 V 2.351967 3.025998
|
||
|
75 V 2.351967 3.025998
|
||
|
76 V 2.435884 4.441158
|
||
|
77 V 2.435884 4.441158
|
||
|
78 V 2.444397 4.272328
|
||
|
79 V 3.002726 5.756859
|
||
|
80 V 3.037298 5.534882
|
||
|
81 V 3.037298 5.534882
|
||
|
82 V 3.369037 7.241234
|
||
|
83 V 3.456208 4.614923
|
||
|
84 V 3.456208 4.614923
|
||
|
85 V 3.461132 3.981751
|
||
|
86 V 3.461132 3.981751
|
||
|
87 V 3.638237 4.225049
|
||
|
88 V 3.638237 4.225049
|
||
|
89 V 3.768058 5.058195
|
||
|
90 V 3.768058 5.058195
|
||
|
91 V 3.871102 5.730469
|
||
|
92 V 3.935076 4.749968
|
||
|
93 V 3.935076 4.749968
|
||
|
94 V 4.250000 6.889970
|
||
|
95 V 5.810239 13.315947
|
||
|
96 V 8.717259 21.994125
|
||
|
Total kinetic energy from orbitals= 4.352510277022D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
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---------------------------------------------------------------------------------
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Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
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|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
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1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
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|
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|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
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||
|
---------------------------------------------------------------------------------
|
||
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|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 01:34:09 2019, MaxMem= 13421772800 cpu: 9.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1S1\LOOS\05-Apr-2019
|
||
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.5409321
|
||
|
6\\Version=ES64L-G09RevD.01\State=1-SG\HF=-435.3533887\MP2=-435.661580
|
||
|
2\MP3=-435.6732769\PUHF=-435.3533887\PMP2-0=-435.6615802\MP4SDQ=-435.6
|
||
|
786186\CCSD=-435.676617\CCSD(T)=-435.6986168\RMSD=3.598e-09\PG=C*V [C*
|
||
|
(C1S1)]\\@
|
||
|
|
||
|
|
||
|
HAPPINESS IS NOT HAVING WHAT YOU WANT --
|
||
|
HAPPINESS IS WANTING WHAT YOU HAVE!
|
||
|
|
||
|
-- FROM MRS. SEVERN'S DESK
|
||
|
Job cpu time: 0 days 16 hours 30 minutes 36.5 seconds.
|
||
|
File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 01:34:09 2019.
|