8577 lines
575 KiB
Plaintext
8577 lines
575 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HOCl.inp
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Output=HOCl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128626.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128627.
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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 07:37:50 2019, MaxMem= 13421772800 cpu: 1.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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O
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H 1 OH
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Cl 1 OCl 2 HOCl
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Variables:
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OH 0.96805
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OCl 1.70746
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HOCl 102.46612
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NAtoms= 3 NQM= 3 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 3
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IAtWgt= 16 1 35
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AtmWgt= 15.9949146 1.0078250 34.9688527
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NucSpn= 0 1 3
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 -8.1650000
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NMagM= 0.0000000 2.7928460 0.8218740
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AtZNuc= 8.0000000 1.0000000 17.0000000
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Leave Link 101 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.968046
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3 17 0 1.667202 0.000000 -0.368576
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 O 0.000000
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2 H 0.968046 0.000000
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3 Cl 1.707457 2.136849 0.000000
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Stoichiometry ClHO
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Framework group CS[SG(ClHO)]
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Deg. of freedom 3
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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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 8 0 0.036355 1.108377 0.000000
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2 1 0 -0.908869 1.317342 0.000000
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3 17 0 0.036355 -0.599080 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580
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Leave Link 202 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 0.2
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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 105 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.068700529445 2.094529639633 0.000000000000
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0.7376000000D-01 0.1000000000D+01
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Atom O1 Shell 6 P 3 bf 6 - 8 0.068700529445 2.094529639633 0.000000000000
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 7 P 1 bf 9 - 11 0.068700529445 2.094529639633 0.000000000000
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 8 P 1 bf 12 - 14 0.068700529445 2.094529639633 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 15 - 17 0.068700529445 2.094529639633 0.000000000000
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0.5974000000D-01 0.1000000000D+01
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Atom O1 Shell 10 D 1 bf 18 - 22 0.068700529445 2.094529639633 0.000000000000
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 11 D 1 bf 23 - 27 0.068700529445 2.094529639633 0.000000000000
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 28 - 32 0.068700529445 2.094529639633 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 13 F 1 bf 33 - 39 0.068700529445 2.094529639633 0.000000000000
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0.1428000000D+01 0.1000000000D+01
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Atom O1 Shell 14 F 1 bf 40 - 46 0.068700529445 2.094529639633 0.000000000000
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0.5000000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 -1.717513236135 2.489415791853 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 -1.717513236135 2.489415791853 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 -1.717513236135 2.489415791853 0.000000000000
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 -1.717513236135 2.489415791853 0.000000000000
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 -1.717513236135 2.489415791853 0.000000000000
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 -1.717513236135 2.489415791853 0.000000000000
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 -1.717513236135 2.489415791853 0.000000000000
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 -1.717513236135 2.489415791853 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 -1.717513236135 2.489415791853 0.000000000000
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0.2470000000D+00 0.1000000000D+01
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Atom Cl3 Shell 24 S 11 bf 70 - 70 0.068700529445 -1.132097229936 0.000000000000
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl3 Shell 25 S 9 bf 71 - 71 0.068700529445 -1.132097229936 0.000000000000
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl3 Shell 26 S 8 bf 72 - 72 0.068700529445 -1.132097229936 0.000000000000
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl3 Shell 27 S 1 bf 73 - 73 0.068700529445 -1.132097229936 0.000000000000
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0.9768000000D+00 0.1000000000D+01
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Atom Cl3 Shell 28 S 1 bf 74 - 74 0.068700529445 -1.132097229936 0.000000000000
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0.1625000000D+00 0.1000000000D+01
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Atom Cl3 Shell 29 S 1 bf 75 - 75 0.068700529445 -1.132097229936 0.000000000000
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0.5910000000D-01 0.1000000000D+01
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Atom Cl3 Shell 30 P 6 bf 76 - 78 0.068700529445 -1.132097229936 0.000000000000
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl3 Shell 31 P 6 bf 79 - 81 0.068700529445 -1.132097229936 0.000000000000
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl3 Shell 32 P 1 bf 82 - 84 0.068700529445 -1.132097229936 0.000000000000
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0.1022000000D+01 0.1000000000D+01
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Atom Cl3 Shell 33 P 1 bf 85 - 87 0.068700529445 -1.132097229936 0.000000000000
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0.1301000000D+00 0.1000000000D+01
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Atom Cl3 Shell 34 P 1 bf 88 - 90 0.068700529445 -1.132097229936 0.000000000000
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0.4190000000D-01 0.1000000000D+01
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Atom Cl3 Shell 35 D 1 bf 91 - 95 0.068700529445 -1.132097229936 0.000000000000
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0.1046000000D+01 0.1000000000D+01
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Atom Cl3 Shell 36 D 1 bf 96 - 100 0.068700529445 -1.132097229936 0.000000000000
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0.3440000000D+00 0.1000000000D+01
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Atom Cl3 Shell 37 D 1 bf 101 - 105 0.068700529445 -1.132097229936 0.000000000000
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0.1350000000D+00 0.1000000000D+01
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Atom Cl3 Shell 38 F 1 bf 106 - 112 0.068700529445 -1.132097229936 0.000000000000
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0.7060000000D+00 0.1000000000D+01
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Atom Cl3 Shell 39 F 1 bf 113 - 119 0.068700529445 -1.132097229936 0.000000000000
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0.3120000000D+00 0.1000000000D+01
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There are 95 symmetry adapted cartesian basis functions of A' symmetry.
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There are 44 symmetry adapted cartesian basis functions of A" symmetry.
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There are 79 symmetry adapted basis functions of A' symmetry.
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There are 40 symmetry adapted basis functions of A" symmetry.
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119 basis functions, 213 primitive gaussians, 139 cartesian basis functions
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13 alpha electrons 13 beta electrons
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nuclear repulsion energy 50.7323796550 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 119 RedAO= T EigKep= 4.83D-04 NBF= 79 40
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NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40
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Leave Link 302 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 4.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -534.526618427458
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
|
|
(A") (A') (A")
|
|
Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A")
|
|
(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
|
|
(A") (A') (A') (A') (A') (A") (A") (A") (A') (A')
|
|
(A') (A') (A') (A") (A") (A') (A') (A") (A') (A')
|
|
(A") (A') (A') (A") (A") (A') (A') (A") (A') (A")
|
|
(A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A") (A") (A') (A') (A') (A') (A') (A")
|
|
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A")
|
|
(A") (A') (A') (A') (A') (A')
|
|
The electronic state of the initial guess is 1-A'.
|
|
Leave Link 401 at Fri Apr 5 07:37:51 2019, MaxMem= 13421772800 cpu: 5.6
|
|
(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=38846546.
|
|
IVT= 80890 IEndB= 80890 NGot= 13421772800 MDV= 13395842944
|
|
LenX= 13395842944 LenY= 13395823182
|
|
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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -534.844212076579
|
|
DIIS: error= 3.27D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -534.844212076579 IErMin= 1 ErrMin= 3.27D-02
|
|
ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-01 BMatP= 2.81D-01
|
|
IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
GapD= 0.549 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.11D-03 MaxDP=7.06D-02 OVMax= 1.04D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -534.894905189173 Delta-E= -0.050693112595 Rises=F Damp=F
|
|
DIIS: error= 2.45D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -534.894905189173 IErMin= 2 ErrMin= 2.45D-02
|
|
ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-02 BMatP= 2.81D-01
|
|
IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01
|
|
Coeff-Com: 0.198D+00 0.802D+00
|
|
Coeff-En: 0.256D-01 0.974D+00
|
|
Coeff: 0.156D+00 0.844D+00
|
|
Gap= 0.544 Goal= None Shift= 0.000
|
|
RMSDP=1.17D-03 MaxDP=3.85D-02 DE=-5.07D-02 OVMax= 7.34D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -534.914272180601 Delta-E= -0.019366991428 Rises=F Damp=F
|
|
DIIS: error= 9.85D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -534.914272180601 IErMin= 3 ErrMin= 9.85D-03
|
|
ErrMax= 9.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 3.96D-02
|
|
IDIUse=3 WtCom= 9.02D-01 WtEn= 9.85D-02
|
|
Coeff-Com: -0.195D-01 0.327D+00 0.693D+00
|
|
Coeff-En: 0.000D+00 0.123D+00 0.877D+00
|
|
Coeff: -0.176D-01 0.307D+00 0.711D+00
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=4.23D-04 MaxDP=1.23D-02 DE=-1.94D-02 OVMax= 3.01D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -534.921284942749 Delta-E= -0.007012762148 Rises=F Damp=F
|
|
DIIS: error= 1.33D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -534.921284942749 IErMin= 4 ErrMin= 1.33D-03
|
|
ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 1.04D-02
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02
|
|
Coeff-Com: -0.377D-02-0.265D-01 0.264D-01 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.372D-02-0.261D-01 0.260D-01 0.100D+01
|
|
Gap= 0.476 Goal= None Shift= 0.000
|
|
RMSDP=4.69D-05 MaxDP=1.17D-03 DE=-7.01D-03 OVMax= 2.85D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -534.921370419100 Delta-E= -0.000085476351 Rises=F Damp=F
|
|
DIIS: error= 3.01D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -534.921370419100 IErMin= 5 ErrMin= 3.01D-04
|
|
ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 8.25D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03
|
|
Coeff-Com: 0.197D-02-0.260D-01-0.528D-01-0.422D-01 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.196D-02-0.259D-01-0.526D-01-0.421D-01 0.112D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=2.36D-05 MaxDP=6.05D-04 DE=-8.55D-05 OVMax= 1.49D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -534.921382072093 Delta-E= -0.000011652992 Rises=F Damp=F
|
|
DIIS: error= 1.07D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -534.921382072093 IErMin= 6 ErrMin= 1.07D-04
|
|
ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 5.02D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
|
|
Coeff-Com: -0.251D-03 0.867D-02 0.143D-01-0.870D-01-0.276D+00 0.134D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.250D-03 0.866D-02 0.143D-01-0.869D-01-0.276D+00 0.134D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=1.08D-05 MaxDP=2.82D-04 DE=-1.17D-05 OVMax= 7.52D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -534.921384037307 Delta-E= -0.000001965215 Rises=F Damp=F
|
|
DIIS: error= 2.12D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -534.921384037307 IErMin= 7 ErrMin= 2.12D-05
|
|
ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 5.99D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.783D-04-0.969D-03 0.156D-03 0.385D-01-0.377D-01-0.409D+00
|
|
Coeff-Com: 0.141D+01
|
|
Coeff: -0.783D-04-0.969D-03 0.156D-03 0.385D-01-0.377D-01-0.409D+00
|
|
Coeff: 0.141D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=4.07D-06 MaxDP=1.01D-04 DE=-1.97D-06 OVMax= 2.81D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -534.921384242241 Delta-E= -0.000000204933 Rises=F Damp=F
|
|
DIIS: error= 7.86D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -534.921384242241 IErMin= 8 ErrMin= 7.86D-06
|
|
ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 5.04D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.119D-04-0.354D-03-0.553D-03 0.360D-03 0.193D-01-0.172D-01
|
|
Coeff-Com: -0.214D+00 0.121D+01
|
|
Coeff: 0.119D-04-0.354D-03-0.553D-03 0.360D-03 0.193D-01-0.172D-01
|
|
Coeff: -0.214D+00 0.121D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=9.81D-07 MaxDP=2.03D-05 DE=-2.05D-07 OVMax= 8.76D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -534.921384256102 Delta-E= -0.000000013861 Rises=F Damp=F
|
|
DIIS: error= 3.21D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -534.921384256102 IErMin= 9 ErrMin= 3.21D-06
|
|
ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 3.35D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.133D-04 0.249D-03 0.108D-03-0.728D-02 0.185D-02 0.765D-01
|
|
Coeff-Com: -0.199D+00-0.220D+00 0.135D+01
|
|
Coeff: 0.133D-04 0.249D-03 0.108D-03-0.728D-02 0.185D-02 0.765D-01
|
|
Coeff: -0.199D+00-0.220D+00 0.135D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=5.45D-07 MaxDP=1.22D-05 DE=-1.39D-08 OVMax= 4.87D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -534.921384258957 Delta-E= -0.000000002855 Rises=F Damp=F
|
|
DIIS: error= 1.25D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -534.921384258957 IErMin=10 ErrMin= 1.25D-06
|
|
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 6.18D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.640D-05-0.346D-04 0.268D-04 0.246D-02-0.272D-02-0.223D-01
|
|
Coeff-Com: 0.829D-01-0.436D-02-0.574D+00 0.152D+01
|
|
Coeff: -0.640D-05-0.346D-04 0.268D-04 0.246D-02-0.272D-02-0.223D-01
|
|
Coeff: 0.829D-01-0.436D-02-0.574D+00 0.152D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=2.00D-07 MaxDP=4.82D-06 DE=-2.86D-09 OVMax= 1.86D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -534.921384259296 Delta-E= -0.000000000339 Rises=F Damp=F
|
|
DIIS: error= 3.07D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -534.921384259296 IErMin=11 ErrMin= 3.07D-07
|
|
ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 6.03D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.541D-06-0.120D-04-0.168D-04-0.682D-04 0.631D-03-0.228D-03
|
|
Coeff-Com: -0.766D-02 0.296D-01 0.118D-01-0.389D+00 0.136D+01
|
|
Coeff: 0.541D-06-0.120D-04-0.168D-04-0.682D-04 0.631D-03-0.228D-03
|
|
Coeff: -0.766D-02 0.296D-01 0.118D-01-0.389D+00 0.136D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=5.66D-08 MaxDP=1.37D-06 DE=-3.39D-10 OVMax= 5.13D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -534.921384259317 Delta-E= -0.000000000021 Rises=F Damp=F
|
|
DIIS: error= 5.63D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -534.921384259317 IErMin=12 ErrMin= 5.63D-08
|
|
ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 4.35D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.327D-06 0.467D-05-0.118D-06-0.149D-03 0.764D-04 0.146D-02
|
|
Coeff-Com: -0.380D-02-0.626D-02 0.379D-01-0.118D-01-0.357D+00 0.134D+01
|
|
Coeff: 0.327D-06 0.467D-05-0.118D-06-0.149D-03 0.764D-04 0.146D-02
|
|
Coeff: -0.380D-02-0.626D-02 0.379D-01-0.118D-01-0.357D+00 0.134D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=1.16D-08 MaxDP=2.58D-07 DE=-2.10D-11 OVMax= 9.64D-07
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -534.921384259318 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.12D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -534.921384259318 IErMin=13 ErrMin= 1.12D-08
|
|
ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 2.55D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.651D-07-0.887D-06 0.789D-08 0.374D-04-0.309D-04-0.343D-03
|
|
Coeff-Com: 0.118D-02 0.322D-03-0.102D-01 0.221D-01 0.230D-01-0.320D+00
|
|
Coeff-Com: 0.128D+01
|
|
Coeff: -0.651D-07-0.887D-06 0.789D-08 0.374D-04-0.309D-04-0.343D-03
|
|
Coeff: 0.118D-02 0.322D-03-0.102D-01 0.221D-01 0.230D-01-0.320D+00
|
|
Coeff: 0.128D+01
|
|
Gap= 0.475 Goal= None Shift= 0.000
|
|
RMSDP=1.98D-09 MaxDP=4.51D-08 DE=-4.55D-13 OVMax= 1.35D-07
|
|
|
|
SCF Done: E(ROHF) = -534.921384259 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.20D-08 -V/T= 2.0004
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.347071607583D+02 PE=-1.374604288878D+03 EE= 2.542433642058D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 07:37:52 2019, MaxMem= 13421772800 cpu: 39.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 4.09D-04
|
|
Largest core mixing into a valence orbital is 1.45D-04
|
|
Largest valence mixing into a core orbital is 4.09D-04
|
|
Largest core mixing into a valence orbital is 1.45D-04
|
|
Range of M.O.s used for correlation: 7 119
|
|
NBasis= 119 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 113 NOA= 7 NOB= 7 NVA= 106 NVB= 106
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13974456D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13974456D+02
|
|
|
|
Singles contribution to E2= -0.1019317863D-14
|
|
Leave Link 801 at Fri Apr 5 07:37:53 2019, MaxMem= 13421772800 cpu: 14.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 13421199898
|
|
LASXX= 2433159 LTotXX= 2433159 LenRXX= 2433159
|
|
LTotAB= 2514573 MaxLAS= 7696430 LenRXY= 7696430
|
|
NonZer= 7961415 LenScr= 12451840 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 22581429
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 7 LenV= 13421199898
|
|
LASXX= 2433159 LTotXX= 2433159 LenRXX= 7696430
|
|
LTotAB= 2212715 MaxLAS= 7696430 LenRXY= 2212715
|
|
NonZer= 7961415 LenScr= 12451840 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 22360985
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1737624157D-01 E2= -0.5559956655D-01
|
|
alpha-beta T2 = 0.9986032921D-01 E2= -0.3387144593D+00
|
|
beta-beta T2 = 0.1737624157D-01 E2= -0.5559956655D-01
|
|
ANorm= 0.1065182056D+01
|
|
E2 = -0.4499135924D+00 EUMP2 = -0.53537129785176D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.53492138426D+03 E(PMP2)= -0.53537129785D+03
|
|
Leave Link 804 at Fri Apr 5 07:38:01 2019, MaxMem= 13421772800 cpu: 189.3
|
|
(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=38767150.
|
|
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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.27155988D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1766218D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4387267517
|
|
E3= -0.15683900D-01 EROMP3= -0.53538698175D+03
|
|
E4(SDQ)= -0.36092444D-02 ROMP4(SDQ)= -0.53539059100D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.43844150 E(Corr)= -535.35982576
|
|
NORM(A)= 0.10610682D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.0219249D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4428731601
|
|
DE(Corr)= -0.45398929 E(CORR)= -535.37537355 Delta=-1.55D-02
|
|
NORM(A)= 0.10623535D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.8041773D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4548572866
|
|
DE(Corr)= -0.45721729 E(CORR)= -535.37860155 Delta=-3.23D-03
|
|
NORM(A)= 0.10672771D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.3077946D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4691070133
|
|
DE(Corr)= -0.46134412 E(CORR)= -535.38272838 Delta=-4.13D-03
|
|
NORM(A)= 0.10756296D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.3148343D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4671110104
|
|
DE(Corr)= -0.46846674 E(CORR)= -535.38985100 Delta=-7.12D-03
|
|
NORM(A)= 0.10745863D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3498443D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4678400938
|
|
DE(Corr)= -0.46747156 E(CORR)= -535.38885582 Delta= 9.95D-04
|
|
NORM(A)= 0.10751085D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.9430851D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4678277675
|
|
DE(Corr)= -0.46783059 E(CORR)= -535.38921485 Delta=-3.59D-04
|
|
NORM(A)= 0.10751217D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.5106159D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4678319277
|
|
DE(Corr)= -0.46783545 E(CORR)= -535.38921971 Delta=-4.86D-06
|
|
NORM(A)= 0.10751224D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.0526962D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4678309666
|
|
DE(Corr)= -0.46782936 E(CORR)= -535.38921362 Delta= 6.09D-06
|
|
NORM(A)= 0.10751230D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.7169694D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4678311544
|
|
DE(Corr)= -0.46783064 E(CORR)= -535.38921489 Delta=-1.28D-06
|
|
NORM(A)= 0.10751236D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.0747202D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4678310951
|
|
DE(Corr)= -0.46783072 E(CORR)= -535.38921498 Delta=-8.92D-08
|
|
NORM(A)= 0.10751240D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.5591149D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4678312245
|
|
DE(Corr)= -0.46783117 E(CORR)= -535.38921542 Delta=-4.41D-07
|
|
NORM(A)= 0.10751243D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.4433115D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4678312954
|
|
DE(Corr)= -0.46783122 E(CORR)= -535.38921548 Delta=-5.73D-08
|
|
NORM(A)= 0.10751245D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.0158642D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4678312654
|
|
DE(Corr)= -0.46783126 E(CORR)= -535.38921552 Delta=-3.63D-08
|
|
NORM(A)= 0.10751245D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.0038683D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4678312838
|
|
DE(Corr)= -0.46783128 E(CORR)= -535.38921554 Delta=-1.97D-08
|
|
NORM(A)= 0.10751245D+01
|
|
CI/CC converged in 15 iterations to DelEn=-1.97D-08 Conv= 1.00D-07 ErrA1= 5.00D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.05D-02
|
|
Time for triples= 8264.89 seconds.
|
|
T4(CCSD)= -0.20427771D-01
|
|
T5(CCSD)= 0.57308941D-03
|
|
CCSD(T)= -0.53540907022D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 10280.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A")
|
|
Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A")
|
|
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
|
|
(A") (A') (A') (A') (A') (A") (A") (A") (A') (A')
|
|
(A') (A') (A') (A") (A") (A') (A') (A") (A') (A')
|
|
(A") (A') (A') (A') (A") (A") (A') (A") (A') (A")
|
|
(A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A") (A") (A') (A') (A') (A') (A') (A")
|
|
(A') (A') (A') (A") (A') (A") (A') (A") (A") (A')
|
|
(A') (A") (A') (A') (A') (A')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -104.89342 -20.64634 -10.61245 -8.07959 -8.07655
|
|
Alpha occ. eigenvalues -- -8.07641 -1.40879 -1.06291 -0.71912 -0.61175
|
|
Alpha occ. eigenvalues -- -0.60065 -0.47034 -0.44687
|
|
Alpha virt. eigenvalues -- 0.02846 0.05993 0.10997 0.11604 0.13842
|
|
Alpha virt. eigenvalues -- 0.15773 0.17314 0.17548 0.18842 0.24313
|
|
Alpha virt. eigenvalues -- 0.25856 0.31010 0.32272 0.38845 0.39376
|
|
Alpha virt. eigenvalues -- 0.42099 0.42369 0.44903 0.49957 0.60729
|
|
Alpha virt. eigenvalues -- 0.61763 0.68968 0.70906 0.71177 0.72908
|
|
Alpha virt. eigenvalues -- 0.77627 0.79651 0.88764 0.90060 0.91098
|
|
Alpha virt. eigenvalues -- 0.91387 0.92858 0.93077 0.94941 0.97099
|
|
Alpha virt. eigenvalues -- 1.00560 1.00764 1.04228 1.12583 1.14902
|
|
Alpha virt. eigenvalues -- 1.22040 1.23374 1.30831 1.34344 1.41096
|
|
Alpha virt. eigenvalues -- 1.41698 1.51113 1.53490 1.56194 1.68501
|
|
Alpha virt. eigenvalues -- 1.77893 1.90436 2.09100 2.20146 2.26120
|
|
Alpha virt. eigenvalues -- 2.28872 2.33778 2.37673 2.38244 2.44084
|
|
Alpha virt. eigenvalues -- 2.48044 2.50667 2.53057 2.54683 2.55287
|
|
Alpha virt. eigenvalues -- 2.59660 2.61678 2.74694 2.77491 2.92171
|
|
Alpha virt. eigenvalues -- 2.99207 3.01486 3.05670 3.07291 3.12950
|
|
Alpha virt. eigenvalues -- 3.13528 3.30442 3.34630 3.35786 3.69649
|
|
Alpha virt. eigenvalues -- 3.73606 4.12312 4.16444 4.33713 4.34576
|
|
Alpha virt. eigenvalues -- 4.51333 4.71010 4.79324 5.18812 5.29625
|
|
Alpha virt. eigenvalues -- 5.52496 6.13850 6.29528 6.64651 6.72262
|
|
Alpha virt. eigenvalues -- 6.73553 6.76235 7.14373 7.17549 7.21556
|
|
Alpha virt. eigenvalues -- 7.24720 7.24982 7.46336 7.56154 8.20097
|
|
Alpha virt. eigenvalues -- 14.41332
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.89342 -20.64634 -10.61245 -8.07959 -8.07655
|
|
1 1 O 1S 0.00001 0.97686 -0.00008 -0.00026 0.00003
|
|
2 2S 0.00003 -0.00903 -0.00013 -0.00095 0.00019
|
|
3 3S 0.00000 0.04334 -0.00011 -0.00018 0.00004
|
|
4 4S -0.00013 0.00202 0.00242 0.00859 -0.00232
|
|
5 5S -0.00008 0.00080 0.00180 0.00263 -0.00179
|
|
6 6PX 0.00000 -0.00159 0.00001 0.00007 0.00000
|
|
7 6PY 0.00000 -0.00125 -0.00003 -0.00003 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00148 -0.00009 -0.00036 0.00015
|
|
10 7PY 0.00001 0.00092 -0.00058 -0.00085 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00001 0.00032 0.00008 0.00152 0.00427
|
|
13 8PY 0.00016 -0.00121 -0.00279 -0.01068 -0.00146
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00001 -0.00008 0.00017 0.00056 0.00042
|
|
16 9PY 0.00003 -0.00027 -0.00083 -0.00142 0.00048
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00003 -0.00002 -0.00002 -0.00002
|
|
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 0.00013 -0.00005 -0.00004 0.00002
|
|
22 10D-2 0.00000 -0.00002 -0.00001 -0.00003 -0.00001
|
|
23 11D 0 0.00001 0.00051 -0.00022 -0.00052 0.00017
|
|
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 0.00002 -0.00015 -0.00026 -0.00075 -0.00023
|
|
27 11D-2 0.00000 0.00018 0.00011 0.00024 -0.00001
|
|
28 12D 0 0.00003 -0.00027 -0.00037 -0.00112 0.00023
|
|
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 0.00006 -0.00042 -0.00072 -0.00315 -0.00158
|
|
32 12D-2 -0.00001 -0.00006 0.00037 0.00147 -0.00103
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00003 0.00000 0.00002 0.00002
|
|
35 13F-1 0.00000 -0.00002 0.00003 -0.00003 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 0.00001 -0.00002 -0.00004 0.00001
|
|
39 13F-3 0.00000 -0.00001 0.00007 0.00007 -0.00004
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.00006 0.00002 -0.00006 -0.00027
|
|
42 14F-1 -0.00001 0.00004 0.00008 0.00040 0.00003
|
|
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 0.00014 -0.00003 -0.00001 -0.00018
|
|
46 14F-3 -0.00001 0.00001 -0.00013 -0.00020 0.00005
|
|
47 2 H 1S 0.00000 0.00051 -0.00002 -0.00005 -0.00002
|
|
48 2S -0.00002 0.00177 0.00017 0.00186 0.00409
|
|
49 3S -0.00001 -0.00012 0.00034 0.00340 0.00244
|
|
50 4S -0.00001 0.00010 0.00029 0.00014 -0.00002
|
|
51 5PX 0.00000 0.00026 -0.00002 -0.00001 0.00010
|
|
52 5PY 0.00000 -0.00012 0.00004 0.00005 -0.00006
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00001 0.00112 0.00002 0.00005 0.00067
|
|
55 6PY -0.00002 -0.00027 0.00049 0.00141 -0.00039
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00019 0.00013 0.00087 0.00030
|
|
58 7PY -0.00001 0.00006 0.00024 0.00016 -0.00079
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00002 0.00001 0.00002 -0.00006
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 -0.00008 0.00003 0.00006 0.00002
|
|
64 8D-2 0.00000 -0.00005 0.00007 0.00015 0.00005
|
|
65 9D 0 -0.00001 -0.00017 0.00007 0.00026 0.00037
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00047 0.00006 -0.00020 0.00006
|
|
69 9D-2 0.00000 -0.00021 0.00011 0.00041 0.00008
|
|
70 3 Cl 1S 0.99954 0.00001 -0.28121 0.00177 -0.00005
|
|
71 2S 0.00195 0.00010 0.97892 -0.00679 0.00021
|
|
72 3S 0.00018 0.00017 -0.00735 0.00125 0.00000
|
|
73 4S -0.00041 -0.00024 0.07937 0.00183 -0.00002
|
|
74 5S 0.00007 -0.00083 0.00012 -0.01258 -0.00130
|
|
75 6S 0.00007 -0.00073 -0.00223 -0.00253 0.00016
|
|
76 7PX 0.00000 0.00001 -0.00022 -0.01593 0.97352
|
|
77 7PY 0.00008 -0.00001 0.00530 0.97135 0.01595
|
|
78 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 8PX -0.00001 0.00008 0.00011 0.00019 -0.00578
|
|
80 8PY 0.00014 0.00028 -0.00196 -0.01183 -0.00047
|
|
81 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 9PX 0.00000 -0.00002 -0.00009 -0.00102 0.05698
|
|
83 9PY -0.00007 -0.00018 0.00193 0.06263 0.00099
|
|
84 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10PX 0.00001 -0.00023 -0.00006 0.00047 0.00133
|
|
86 10PY 0.00006 -0.00084 -0.00181 -0.00478 -0.00090
|
|
87 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 11PX 0.00000 0.00003 -0.00002 -0.00013 -0.00042
|
|
89 11PY 0.00001 -0.00009 -0.00025 -0.00059 0.00006
|
|
90 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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91 12D 0 0.00000 0.00001 -0.00056 -0.00072 0.00003
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92 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 12D+2 -0.00001 0.00002 -0.00094 -0.00122 -0.00007
|
|
95 12D-2 0.00000 0.00001 -0.00003 -0.00005 0.00106
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96 13D 0 -0.00003 -0.00020 0.00092 0.00202 -0.00002
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97 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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98 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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99 13D+2 -0.00005 -0.00035 0.00155 0.00345 0.00023
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100 13D-2 0.00000 0.00003 0.00007 0.00014 -0.00151
|
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101 14D 0 0.00000 0.00015 0.00006 0.00078 0.00024
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102 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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103 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
104 14D+2 -0.00001 0.00036 0.00020 0.00150 0.00025
|
|
105 14D-2 0.00000 -0.00016 -0.00004 0.00032 -0.00015
|
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106 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
107 15F+1 0.00000 -0.00001 -0.00001 0.00000 -0.00009
|
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108 15F-1 -0.00001 -0.00014 0.00000 -0.00019 -0.00001
|
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109 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 15F+3 0.00000 -0.00003 -0.00001 0.00003 -0.00038
|
|
112 15F-3 -0.00001 -0.00019 -0.00003 -0.00033 -0.00002
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113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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114 16F+1 0.00000 0.00003 0.00002 0.00000 0.00020
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115 16F-1 0.00000 -0.00009 0.00022 0.00100 0.00001
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116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 16F+3 0.00000 0.00003 0.00001 -0.00010 0.00090
|
|
119 16F-3 -0.00001 -0.00006 0.00034 0.00138 0.00011
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -8.07641 -1.40879 -1.06291 -0.71912 -0.61175
|
|
1 1 O 1S 0.00000 -0.19090 0.07395 -0.04618 0.00000
|
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2 2S 0.00000 0.46557 -0.18581 0.12464 0.00000
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3 3S 0.00000 0.12685 -0.05415 0.03539 0.00000
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4 4S 0.00000 0.29093 -0.13539 0.24924 0.00000
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5 5S 0.00000 0.03808 -0.00452 0.05189 0.00000
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6 6PX 0.00000 -0.03402 0.03651 0.26907 0.00000
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7 6PY 0.00000 -0.01944 -0.07432 -0.06866 0.00000
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8 6PZ 0.00002 0.00000 0.00000 0.00000 0.30590
|
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9 7PX 0.00000 -0.04682 0.04643 0.32501 0.00000
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10 7PY 0.00000 -0.03615 -0.09435 -0.08902 0.00000
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11 7PZ 0.00005 0.00000 0.00000 0.00000 0.38986
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12 8PX 0.00000 -0.01383 0.01785 0.16427 0.00000
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13 8PY 0.00000 -0.01456 -0.04444 -0.06886 0.00000
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14 8PZ 0.00114 0.00000 0.00000 0.00000 0.27664
|
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15 9PX 0.00000 -0.00242 0.00408 0.01108 0.00000
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16 9PY 0.00000 -0.00145 -0.00535 -0.00694 0.00000
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17 9PZ 0.00014 0.00000 0.00000 0.00000 0.01983
|
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18 10D 0 0.00000 -0.00253 -0.00042 0.00389 0.00000
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19 10D+1 0.00001 0.00000 0.00000 0.00000 -0.00416
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20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00326
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21 10D+2 0.00000 0.00138 -0.00517 -0.00905 0.00000
|
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22 10D-2 0.00000 -0.00067 0.00153 0.00069 0.00000
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23 11D 0 0.00000 -0.00990 -0.00232 0.00189 0.00000
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24 11D+1 -0.00005 0.00000 0.00000 0.00000 -0.00916
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25 11D-1 -0.00018 0.00000 0.00000 0.00000 -0.01634
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26 11D+2 0.00000 -0.00370 -0.01451 -0.02285 0.00000
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27 11D-2 0.00000 -0.00176 0.00265 -0.00954 0.00000
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28 12D 0 0.00000 -0.00078 -0.00366 -0.00762 0.00000
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29 12D+1 -0.00017 0.00000 0.00000 0.00000 -0.00301
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30 12D-1 -0.00093 0.00000 0.00000 0.00000 -0.01669
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31 12D+2 0.00000 -0.00350 -0.00666 -0.00780 0.00000
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32 12D-2 0.00000 -0.00274 -0.00095 -0.01245 0.00000
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33 13F 0 0.00003 0.00000 0.00000 0.00000 -0.00353
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34 13F+1 0.00000 0.00099 -0.00070 -0.00247 0.00000
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35 13F-1 0.00000 0.00112 0.00122 0.00133 0.00000
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36 13F+2 0.00002 0.00000 0.00000 0.00000 -0.00079
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37 13F-2 -0.00002 0.00000 0.00000 0.00000 -0.00076
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38 13F+3 0.00000 -0.00084 0.00023 -0.00054 0.00000
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39 13F-3 0.00000 0.00206 0.00046 0.00015 0.00000
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40 14F 0 -0.00029 0.00000 0.00000 0.00000 -0.00555
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41 14F+1 0.00000 0.00084 -0.00048 -0.00241 0.00000
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42 14F-1 0.00000 0.00192 0.00181 0.00220 0.00000
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43 14F+2 -0.00022 0.00000 0.00000 0.00000 -0.00639
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44 14F-2 0.00005 0.00000 0.00000 0.00000 0.00082
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45 14F+3 0.00000 0.00115 0.00101 -0.00353 0.00000
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46 14F-3 0.00000 0.00418 0.00192 0.00534 0.00000
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47 2 H 1S 0.00000 0.08300 -0.05848 -0.14462 0.00000
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48 2S 0.00000 0.07005 -0.06340 -0.26529 0.00000
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49 3S 0.00000 -0.02507 0.00496 -0.04732 0.00000
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50 4S 0.00000 0.00056 0.00418 0.00316 0.00000
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51 5PX 0.00000 0.01244 -0.00810 -0.01426 0.00000
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52 5PY 0.00000 -0.00401 -0.00025 0.00246 0.00000
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53 5PZ 0.00002 0.00000 0.00000 0.00000 0.00897
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54 6PX 0.00000 0.00987 -0.01065 -0.04435 0.00000
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55 6PY 0.00000 -0.00872 -0.00359 0.00844 0.00000
|
|
56 6PZ -0.00025 0.00000 0.00000 0.00000 0.02667
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|
57 7PX 0.00000 -0.00928 0.00292 0.00324 0.00000
|
|
58 7PY 0.00000 0.00134 -0.00037 -0.00303 0.00000
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59 7PZ -0.00015 0.00000 0.00000 0.00000 0.01159
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60 8D 0 0.00000 -0.00139 0.00113 0.00360 0.00000
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61 8D+1 -0.00003 0.00000 0.00000 0.00000 0.00452
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62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00108
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63 8D+2 0.00000 0.00177 -0.00264 -0.00597 0.00000
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64 8D-2 0.00000 -0.00204 -0.00021 0.00144 0.00000
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65 9D 0 0.00000 0.00048 0.00047 0.00175 0.00000
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66 9D+1 -0.00004 0.00000 0.00000 0.00000 0.00762
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67 9D-1 0.00021 0.00000 0.00000 0.00000 -0.00161
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68 9D+2 0.00000 0.00009 -0.00040 -0.00152 0.00000
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69 9D-2 0.00000 -0.00261 -0.00201 0.00027 0.00000
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70 3 Cl 1S 0.00000 0.02700 0.07755 -0.01286 0.00000
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71 2S 0.00000 -0.09735 -0.28640 0.05028 0.00000
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72 3S 0.00000 0.19145 0.56776 -0.09478 0.00000
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73 4S 0.00000 0.01722 0.06917 -0.01404 0.00000
|
|
74 5S 0.00000 0.08466 0.34971 -0.12684 0.00000
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75 6S 0.00000 -0.01815 -0.00834 -0.04001 0.00000
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76 7PX 0.00000 0.00220 -0.00153 -0.06023 0.00000
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77 7PY 0.00000 -0.04117 0.00800 -0.06905 0.00000
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78 7PZ 0.97370 0.00000 0.00000 0.00000 -0.12696
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79 8PX 0.00000 -0.00371 0.00289 0.12454 0.00000
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|
80 8PY 0.00000 0.07234 -0.01804 0.12763 0.00000
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81 8PZ -0.00547 0.00000 0.00000 0.00000 0.26651
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|
82 9PX 0.00000 -0.00179 0.00175 0.05752 0.00000
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83 9PY 0.00000 0.03207 -0.00917 0.06493 0.00000
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|
84 9PZ 0.05681 0.00000 0.00000 0.00000 0.12411
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85 10PX 0.00000 -0.00438 -0.00430 0.04553 0.00000
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|
86 10PY 0.00000 -0.00203 -0.01302 0.01276 0.00000
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87 10PZ 0.00141 0.00000 0.00000 0.00000 0.11382
|
|
88 11PX 0.00000 0.00071 -0.00031 -0.00178 0.00000
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89 11PY 0.00000 -0.00468 -0.00365 -0.00619 0.00000
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|
90 11PZ -0.00055 0.00000 0.00000 0.00000 -0.00080
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|
91 12D 0 0.00000 -0.00921 0.00050 -0.00899 0.00000
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92 12D+1 -0.00004 0.00000 0.00000 0.00000 -0.00074
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93 12D-1 0.00097 0.00000 0.00000 0.00000 0.01852
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94 12D+2 0.00000 -0.01558 0.00101 -0.01753 0.00000
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95 12D-2 0.00000 -0.00130 0.00095 0.01398 0.00000
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|
96 13D 0 0.00000 -0.01068 -0.00009 -0.00671 0.00000
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|
97 13D+1 0.00004 0.00000 0.00000 0.00000 -0.00141
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98 13D-1 -0.00114 0.00000 0.00000 0.00000 0.02055
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|
99 13D+2 0.00000 -0.01730 0.00176 -0.01392 0.00000
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100 13D-2 0.00000 -0.00180 0.00012 0.01638 0.00000
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101 14D 0 0.00000 0.00287 0.00233 0.00583 0.00000
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|
102 14D+1 -0.00006 0.00000 0.00000 0.00000 -0.00170
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|
103 14D-1 -0.00021 0.00000 0.00000 0.00000 -0.01109
|
|
104 14D+2 0.00000 0.00597 0.00507 0.00587 0.00000
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|
105 14D-2 0.00000 -0.00208 -0.00259 -0.00457 0.00000
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106 15F 0 -0.00022 0.00000 0.00000 0.00000 -0.00711
|
|
107 15F+1 0.00000 0.00015 -0.00023 -0.00212 0.00000
|
|
108 15F-1 0.00000 -0.00532 -0.00046 -0.00386 0.00000
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|
109 15F+2 -0.00029 0.00000 0.00000 0.00000 -0.00916
|
|
110 15F-2 0.00001 0.00000 0.00000 0.00000 -0.00024
|
|
111 15F+3 0.00000 0.00054 -0.00069 -0.00765 0.00000
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|
112 15F-3 0.00000 -0.00670 -0.00047 -0.00543 0.00000
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113 16F 0 0.00044 0.00000 0.00000 0.00000 -0.00003
|
|
114 16F+1 0.00000 0.00022 0.00041 -0.00004 0.00000
|
|
115 16F-1 0.00000 -0.00158 -0.00202 0.00106 0.00000
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|
116 16F+2 0.00062 0.00000 0.00000 0.00000 0.00120
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|
117 16F-2 -0.00002 0.00000 0.00000 0.00000 -0.00092
|
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118 16F+3 0.00000 0.00062 0.00074 0.00001 0.00000
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|
119 16F-3 0.00000 -0.00121 -0.00113 0.00011 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.60065 -0.47034 -0.44687 0.02846 0.05993
|
|
1 1 O 1S 0.03979 0.02153 0.00000 0.02638 0.03841
|
|
2 2S -0.10794 -0.05904 0.00000 -0.07572 -0.09102
|
|
3 3S -0.03572 -0.01842 0.00000 -0.02069 -0.02541
|
|
4 4S -0.15616 -0.12200 0.00000 -0.31974 -0.35476
|
|
5 5S -0.03152 -0.06584 0.00000 -0.72920 -2.45768
|
|
6 6PX -0.10038 -0.11286 0.00000 0.03100 0.01575
|
|
7 6PY -0.22912 -0.03950 0.00000 0.02135 0.11868
|
|
8 6PZ 0.00000 0.00000 -0.20283 0.00000 0.00000
|
|
9 7PX -0.12181 -0.13708 0.00000 0.05845 0.02660
|
|
10 7PY -0.30022 -0.05207 0.00000 0.02986 0.14510
|
|
11 7PZ 0.00000 0.00000 -0.25714 0.00000 0.00000
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|
12 8PX -0.05915 -0.08514 0.00000 0.23860 0.05301
|
|
13 8PY -0.21555 -0.04396 0.00000 -0.13118 0.46578
|
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14 8PZ 0.00000 0.00000 -0.21744 0.00000 0.00000
|
|
15 9PX -0.00173 -0.01177 0.00000 0.28868 -0.12450
|
|
16 9PY -0.01408 0.00302 0.00000 -0.44499 1.12934
|
|
17 9PZ 0.00000 0.00000 -0.03580 0.00000 0.00000
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|
18 10D 0 -0.00392 -0.00245 0.00000 -0.00057 -0.00094
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19 10D+1 0.00000 0.00000 0.00272 0.00000 0.00000
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20 10D-1 0.00000 0.00000 -0.00113 0.00000 0.00000
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|
21 10D+2 -0.00355 0.00220 0.00000 -0.00003 -0.00152
|
|
22 10D-2 0.00411 -0.00232 0.00000 -0.00090 -0.00149
|
|
23 11D 0 -0.01005 -0.00447 0.00000 0.00944 0.00398
|
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24 11D+1 0.00000 0.00000 0.00673 0.00000 0.00000
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25 11D-1 0.00000 0.00000 -0.00135 0.00000 0.00000
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26 11D+2 -0.01812 0.00352 0.00000 -0.01217 -0.00116
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|
27 11D-2 0.01482 -0.00479 0.00000 0.00262 -0.00500
|
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28 12D 0 -0.00391 -0.00015 0.00000 0.01144 0.05046
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29 12D+1 0.00000 0.00000 0.00236 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00563 0.00000 0.00000
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31 12D+2 -0.02142 -0.00707 0.00000 -0.04244 0.08647
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32 12D-2 0.00827 -0.00042 0.00000 0.03337 0.01191
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33 13F 0 0.00000 0.00000 0.00143 0.00000 0.00000
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34 13F+1 0.00064 0.00074 0.00000 -0.00014 -0.00051
|
|
35 13F-1 0.00327 0.00043 0.00000 0.00003 -0.00035
|
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36 13F+2 0.00000 0.00000 -0.00083 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00056 0.00000 0.00000
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38 13F+3 -0.00001 -0.00145 0.00000 0.00056 0.00072
|
|
39 13F-3 0.00197 0.00066 0.00000 0.00005 0.00059
|
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40 14F 0 0.00000 0.00000 0.00192 0.00000 0.00000
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41 14F+1 -0.00004 0.00004 0.00000 -0.00526 0.00021
|
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42 14F-1 0.00337 0.00008 0.00000 -0.00002 -0.00740
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43 14F+2 0.00000 0.00000 0.00210 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00063 0.00000 0.00000
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45 14F+3 0.00550 0.00021 0.00000 0.00087 0.00116
|
|
46 14F-3 0.00281 0.00080 0.00000 -0.00615 -0.01119
|
|
47 2 H 1S 0.00501 0.05483 0.00000 0.00613 0.00971
|
|
48 2S 0.05442 0.11773 0.00000 0.18978 0.05299
|
|
49 3S 0.03217 0.07440 0.00000 1.07439 0.12144
|
|
50 4S 0.00403 0.00186 0.00000 1.80720 -0.93784
|
|
51 5PX -0.00102 0.00446 0.00000 -0.00363 0.00009
|
|
52 5PY -0.00779 -0.00173 0.00000 0.00228 0.00449
|
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53 5PZ 0.00000 0.00000 -0.00603 0.00000 0.00000
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54 6PX 0.00843 0.01572 0.00000 0.07034 0.01188
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55 6PY -0.02767 -0.00531 0.00000 -0.00349 0.01208
|
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56 6PZ 0.00000 0.00000 -0.01636 0.00000 0.00000
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57 7PX 0.00296 0.00658 0.00000 0.31765 -0.00178
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58 7PY -0.01175 -0.00910 0.00000 -0.07679 0.01416
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59 7PZ 0.00000 0.00000 -0.00976 0.00000 0.00000
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60 8D 0 -0.00025 -0.00113 0.00000 -0.00125 -0.00133
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61 8D+1 0.00000 0.00000 -0.00277 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00030 0.00000 0.00000
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63 8D+2 -0.00132 0.00207 0.00000 0.00351 0.00167
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64 8D-2 -0.00380 -0.00149 0.00000 -0.00081 0.00123
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65 9D 0 -0.00025 0.00132 0.00000 -0.02522 -0.00355
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66 9D+1 0.00000 0.00000 -0.00375 0.00000 0.00000
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67 9D-1 0.00000 0.00000 -0.00043 0.00000 0.00000
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68 9D+2 -0.00399 0.00185 0.00000 0.01290 -0.00352
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69 9D-2 -0.00720 -0.00315 0.00000 0.00201 -0.00453
|
|
70 3 Cl 1S -0.01474 0.00020 0.00000 -0.00164 0.01624
|
|
71 2S 0.05741 0.00058 0.00000 -0.00052 -0.07067
|
|
72 3S -0.11339 0.00377 0.00000 -0.02513 0.11142
|
|
73 4S -0.02269 -0.00040 0.00000 0.00017 0.01281
|
|
74 5S -0.13864 -0.00926 0.00000 0.07882 0.43800
|
|
75 6S -0.03613 -0.00027 0.00000 -1.28344 2.63220
|
|
76 7PX 0.05782 -0.24927 0.00000 -0.00655 0.00422
|
|
77 7PY -0.15817 -0.02287 0.00000 -0.04040 -0.08314
|
|
78 7PZ 0.00000 0.00000 -0.23107 0.00000 0.00000
|
|
79 8PX -0.12223 0.53835 0.00000 0.00681 -0.01487
|
|
80 8PY 0.32767 0.04953 0.00000 0.10928 0.23383
|
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81 8PZ 0.00000 0.00000 0.50302 0.00000 0.00000
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|
82 9PX -0.05648 0.25145 0.00000 0.00818 -0.00364
|
|
83 9PY 0.14694 0.02200 0.00000 0.03819 0.07338
|
|
84 9PZ 0.00000 0.00000 0.23444 0.00000 0.00000
|
|
85 10PX -0.05703 0.33846 0.00000 0.05522 0.01815
|
|
86 10PY 0.12023 0.02019 0.00000 -0.17233 0.74883
|
|
87 10PZ 0.00000 0.00000 0.32842 0.00000 0.00000
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|
88 11PX 0.00070 0.02008 0.00000 0.03606 -0.01664
|
|
89 11PY -0.00320 0.00336 0.00000 -0.27182 1.65301
|
|
90 11PZ 0.00000 0.00000 0.02415 0.00000 0.00000
|
|
91 12D 0 -0.01798 -0.00141 0.00000 0.00548 0.01891
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|
92 12D+1 0.00000 0.00000 -0.00047 0.00000 0.00000
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93 12D-1 0.00000 0.00000 -0.01310 0.00000 0.00000
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94 12D+2 -0.03003 -0.00312 0.00000 0.01159 0.03440
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|
95 12D-2 -0.00828 -0.00510 0.00000 0.00232 0.00116
|
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96 13D 0 -0.02350 -0.00216 0.00000 0.01034 0.01027
|
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97 13D+1 0.00000 0.00000 -0.00126 0.00000 0.00000
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98 13D-1 0.00000 0.00000 -0.01517 0.00000 0.00000
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99 13D+2 -0.03790 -0.00539 0.00000 0.02252 0.01664
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|
100 13D-2 -0.01046 -0.00685 0.00000 -0.00024 -0.00033
|
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101 14D 0 -0.00187 0.00316 0.00000 0.07126 -0.09708
|
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102 14D+1 0.00000 0.00000 -0.00342 0.00000 0.00000
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103 14D-1 0.00000 0.00000 -0.00492 0.00000 0.00000
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|
104 14D+2 -0.00078 -0.00223 0.00000 0.11148 -0.16094
|
|
105 14D-2 0.00034 -0.00221 0.00000 0.03496 0.01980
|
|
106 15F 0 0.00000 0.00000 0.00054 0.00000 0.00000
|
|
107 15F+1 0.00122 -0.00057 0.00000 0.00037 0.00008
|
|
108 15F-1 -0.00773 -0.00092 0.00000 -0.00260 0.00554
|
|
109 15F+2 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
111 15F+3 0.00430 -0.00227 0.00000 0.00055 0.00039
|
|
112 15F-3 -0.00955 -0.00102 0.00000 -0.00187 0.00730
|
|
113 16F 0 0.00000 0.00000 -0.00231 0.00000 0.00000
|
|
114 16F+1 0.00033 -0.00168 0.00000 -0.00208 -0.00089
|
|
115 16F-1 -0.00430 -0.00040 0.00000 0.01471 -0.02215
|
|
116 16F+2 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
118 16F+3 0.00090 -0.00141 0.00000 -0.00514 -0.00364
|
|
119 16F-3 -0.00360 -0.00219 0.00000 0.01516 -0.02836
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.10997 0.11604 0.13842 0.15773 0.17314
|
|
1 1 O 1S -0.00084 0.00000 0.03873 0.01858 0.00630
|
|
2 2S -0.00634 0.00000 -0.12578 -0.03766 -0.01068
|
|
3 3S -0.00320 0.00000 -0.04238 -0.00920 -0.00846
|
|
4 4S 0.46317 0.00000 0.91400 -1.11690 0.18592
|
|
5 5S 2.03665 0.00000 6.73754 -3.83228 -0.31570
|
|
6 6PX 0.03260 0.00000 0.05287 -0.06204 -0.03043
|
|
7 6PY 0.01550 0.00000 0.11189 0.09699 0.01173
|
|
8 6PZ 0.00000 -0.01823 0.00000 0.00000 0.00000
|
|
9 7PX 0.00862 0.00000 -0.00783 -0.01303 -0.03875
|
|
10 7PY 0.03186 0.00000 0.18338 0.14619 -0.00312
|
|
11 7PZ 0.00000 -0.02615 0.00000 0.00000 0.00000
|
|
12 8PX -0.24686 0.00000 -0.60123 0.58378 -0.56749
|
|
13 8PY -0.20831 0.00000 0.16693 -0.15895 0.39104
|
|
14 8PZ 0.00000 0.00171 0.00000 0.00000 0.00000
|
|
15 9PX -0.02202 0.00000 -1.28472 2.46879 -0.05399
|
|
16 9PY -0.94588 0.00000 -0.54182 -0.27984 1.93010
|
|
17 9PZ 0.00000 -0.22430 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00018 0.00000 -0.00032 -0.00009 0.00016
|
|
19 10D+1 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00093 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00053 0.00000 -0.00275 0.00080 -0.00466
|
|
22 10D-2 -0.00165 0.00000 -0.00192 -0.00146 -0.00045
|
|
23 11D 0 -0.01035 0.00000 -0.02415 0.01151 -0.02449
|
|
24 11D+1 0.00000 0.00081 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00489 0.00000 0.00000 0.00000
|
|
26 11D+2 0.01981 0.00000 0.04456 -0.02119 0.00015
|
|
27 11D-2 -0.00946 0.00000 -0.02397 0.01731 0.00062
|
|
28 12D 0 -0.03704 0.00000 -0.12387 0.02677 0.04282
|
|
29 12D+1 0.00000 0.00544 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.05407 0.00000 0.00000 0.00000
|
|
31 12D+2 0.02100 0.00000 -0.00054 -0.27418 0.42891
|
|
32 12D-2 0.13997 0.00000 -0.08613 -0.06029 -0.10268
|
|
33 13F 0 0.00000 0.00182 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00015 0.00000 0.00156 -0.00016 -0.00109
|
|
35 13F-1 -0.00126 0.00000 -0.00235 -0.00273 0.00495
|
|
36 13F+2 0.00000 0.00186 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00058 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00266 0.00000 -0.00207 0.00150 0.00305
|
|
39 13F-3 0.00249 0.00000 -0.00023 -0.00428 0.00318
|
|
40 14F 0 0.00000 -0.00628 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00494 0.00000 0.00823 -0.00691 0.01902
|
|
42 14F-1 0.00697 0.00000 0.00309 0.01162 -0.03023
|
|
43 14F+2 0.00000 -0.00737 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00262 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00092 0.00000 -0.00596 0.00701 -0.02622
|
|
46 14F-3 -0.01048 0.00000 0.01621 0.01994 -0.01576
|
|
47 2 H 1S 0.01029 0.00000 0.01918 0.00257 -0.01151
|
|
48 2S -0.15470 0.00000 -0.50505 0.50467 -0.66929
|
|
49 3S -1.27418 0.00000 -3.86664 4.09116 0.06908
|
|
50 4S -0.38130 0.00000 -0.85117 0.49822 0.01638
|
|
51 5PX -0.00423 0.00000 -0.00869 0.00215 -0.00243
|
|
52 5PY -0.00250 0.00000 0.00538 0.00145 0.00929
|
|
53 5PZ 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
54 6PX -0.11568 0.00000 -0.31971 0.27941 -0.06289
|
|
55 6PY 0.11423 0.00000 0.07008 -0.10281 0.01692
|
|
56 6PZ 0.00000 0.00503 0.00000 0.00000 0.00000
|
|
57 7PX -0.40546 0.00000 -1.44164 1.09372 0.27152
|
|
58 7PY 0.72239 0.00000 0.39726 -0.29312 -0.55636
|
|
59 7PZ 0.00000 0.05838 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00604 0.00000 0.00954 -0.01026 0.00338
|
|
61 8D+1 0.00000 -0.00062 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.00070 0.00000 0.00000 0.00000
|
|
63 8D+2 -0.00623 0.00000 -0.01703 0.01025 0.00105
|
|
64 8D-2 0.00457 0.00000 0.00896 -0.00521 0.00334
|
|
65 9D 0 0.03474 0.00000 0.07539 -0.01795 -0.10245
|
|
66 9D+1 0.00000 0.01074 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.01269 0.00000 0.00000 0.00000
|
|
68 9D+2 0.01357 0.00000 -0.07991 0.08779 -0.01555
|
|
69 9D-2 0.10938 0.00000 0.04574 -0.05126 -0.04660
|
|
70 3 Cl 1S 0.00269 0.00000 0.00546 0.00331 0.01207
|
|
71 2S -0.01136 0.00000 -0.00151 0.00836 -0.07998
|
|
72 3S 0.02144 0.00000 0.07776 0.06365 0.03609
|
|
73 4S 0.01021 0.00000 0.00841 0.00495 0.01038
|
|
74 5S -0.07903 0.00000 -0.26589 -0.45827 1.36897
|
|
75 6S -0.88613 0.00000 -1.76931 0.52690 -0.19666
|
|
76 7PX -0.05192 0.00000 0.01070 -0.01012 -0.01325
|
|
77 7PY -0.00423 0.00000 -0.12019 -0.08673 -0.02912
|
|
78 7PZ 0.00000 0.06162 0.00000 0.00000 0.00000
|
|
79 8PX 0.04919 0.00000 0.01913 0.01208 -0.03645
|
|
80 8PY -0.01306 0.00000 0.20497 0.06228 0.24903
|
|
81 8PZ 0.00000 -0.01112 0.00000 0.00000 0.00000
|
|
82 9PX 0.06938 0.00000 -0.01814 0.01423 0.02414
|
|
83 9PY 0.00658 0.00000 0.13181 0.10452 0.01479
|
|
84 9PZ 0.00000 -0.08914 0.00000 0.00000 0.00000
|
|
85 10PX 0.35815 0.00000 -0.22924 -0.04021 0.34574
|
|
86 10PY -0.10819 0.00000 0.17004 0.14408 0.35725
|
|
87 10PZ 0.00000 -0.58399 0.00000 0.00000 0.00000
|
|
88 11PX -1.38715 0.00000 0.55384 -1.07409 -0.24136
|
|
89 11PY -0.07773 0.00000 -1.67220 -0.13339 -0.91180
|
|
90 11PZ 0.00000 1.42040 0.00000 0.00000 0.00000
|
|
91 12D 0 -0.00175 0.00000 0.02189 0.02287 -0.00042
|
|
92 12D+1 0.00000 -0.00184 0.00000 0.00000 0.00000
|
|
93 12D-1 0.00000 -0.00237 0.00000 0.00000 0.00000
|
|
94 12D+2 0.00316 0.00000 0.04481 0.03654 -0.00898
|
|
95 12D-2 -0.00093 0.00000 0.00159 0.00097 -0.00035
|
|
96 13D 0 0.02703 0.00000 0.02609 0.01696 -0.06284
|
|
97 13D+1 0.00000 0.00420 0.00000 0.00000 0.00000
|
|
98 13D-1 0.00000 -0.03456 0.00000 0.00000 0.00000
|
|
99 13D+2 0.02082 0.00000 0.03851 0.06116 -0.10748
|
|
100 13D-2 0.06864 0.00000 -0.00216 0.00365 -0.00400
|
|
101 14D 0 -0.05624 0.00000 0.08759 0.12219 0.15596
|
|
102 14D+1 0.00000 -0.01426 0.00000 0.00000 0.00000
|
|
103 14D-1 0.00000 -0.01340 0.00000 0.00000 0.00000
|
|
104 14D+2 0.04021 0.00000 0.22987 0.15826 0.09860
|
|
105 14D-2 -0.12407 0.00000 -0.06701 -0.13893 0.17416
|
|
106 15F 0 0.00000 0.00094 0.00000 0.00000 0.00000
|
|
107 15F+1 -0.00233 0.00000 -0.00094 -0.00088 0.00298
|
|
108 15F-1 0.00309 0.00000 0.00415 0.00499 -0.01744
|
|
109 15F+2 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00064 0.00000 0.00000 0.00000
|
|
111 15F+3 -0.00455 0.00000 -0.00453 -0.00396 0.01002
|
|
112 15F-3 -0.00317 0.00000 0.00395 0.00598 -0.01093
|
|
113 16F 0 0.00000 0.01115 0.00000 0.00000 0.00000
|
|
114 16F+1 0.00122 0.00000 0.00280 0.00865 -0.01162
|
|
115 16F-1 -0.00241 0.00000 0.00721 -0.00527 0.03949
|
|
116 16F+2 0.00000 0.01605 0.00000 0.00000 0.00000
|
|
117 16F-2 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
118 16F+3 -0.01017 0.00000 0.00933 0.03519 -0.03458
|
|
119 16F-3 0.01755 0.00000 0.01718 0.00595 0.00179
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.17548 0.18842 0.24313 0.25856 0.31010
|
|
1 1 O 1S 0.01801 0.00000 -0.00616 0.00000 0.00974
|
|
2 2S -0.00982 0.00000 0.02211 0.00000 0.01167
|
|
3 3S -0.00946 0.00000 0.00371 0.00000 -0.00003
|
|
4 4S 0.05846 0.00000 -0.54252 0.00000 -0.19702
|
|
5 5S -2.44109 0.00000 -2.04438 0.00000 -2.65350
|
|
6 6PX 0.02896 0.00000 -0.04553 0.00000 -0.01660
|
|
7 6PY -0.10890 0.00000 0.01442 0.00000 -0.02602
|
|
8 6PZ 0.00000 -0.08291 0.00000 -0.04285 0.00000
|
|
9 7PX 0.01197 0.00000 -0.03622 0.00000 -0.01224
|
|
10 7PY -0.15901 0.00000 0.00057 0.00000 -0.03423
|
|
11 7PZ 0.00000 -0.07486 0.00000 -0.02647 0.00000
|
|
12 8PX -0.21353 0.00000 -0.79586 0.00000 -0.12319
|
|
13 8PY 0.68898 0.00000 0.51744 0.00000 -0.76479
|
|
14 8PZ 0.00000 -0.09724 0.00000 -1.05237 0.00000
|
|
15 9PX 0.45279 0.00000 -1.94122 0.00000 1.23183
|
|
16 9PY 2.67167 0.00000 1.24328 0.00000 -1.65646
|
|
17 9PZ 0.00000 2.24385 0.00000 -1.29205 0.00000
|
|
18 10D 0 0.00195 0.00000 0.00190 0.00000 -0.00054
|
|
19 10D+1 0.00000 -0.00154 0.00000 -0.00537 0.00000
|
|
20 10D-1 0.00000 -0.00151 0.00000 0.00032 0.00000
|
|
21 10D+2 -0.00050 0.00000 -0.00329 0.00000 -0.00260
|
|
22 10D-2 0.00126 0.00000 0.00128 0.00000 -0.00488
|
|
23 11D 0 -0.01983 0.00000 0.01248 0.00000 -0.01217
|
|
24 11D+1 0.00000 0.02328 0.00000 0.01151 0.00000
|
|
25 11D-1 0.00000 0.02386 0.00000 0.00381 0.00000
|
|
26 11D+2 0.03336 0.00000 0.01276 0.00000 0.00925
|
|
27 11D-2 -0.00690 0.00000 -0.00359 0.00000 0.00565
|
|
28 12D 0 0.10861 0.00000 -0.16394 0.00000 0.12726
|
|
29 12D+1 0.00000 -0.13490 0.00000 0.53562 0.00000
|
|
30 12D-1 0.00000 -0.14920 0.00000 -0.16387 0.00000
|
|
31 12D+2 0.15653 0.00000 0.48096 0.00000 0.19927
|
|
32 12D-2 -0.15403 0.00000 0.03606 0.00000 0.57728
|
|
33 13F 0 0.00000 0.00452 0.00000 -0.00557 0.00000
|
|
34 13F+1 -0.00040 0.00000 -0.00558 0.00000 -0.00036
|
|
35 13F-1 0.00142 0.00000 -0.00111 0.00000 -0.00118
|
|
36 13F+2 0.00000 0.00061 0.00000 0.00805 0.00000
|
|
37 13F-2 0.00000 0.00001 0.00000 -0.00259 0.00000
|
|
38 13F+3 -0.00183 0.00000 0.00285 0.00000 0.00252
|
|
39 13F-3 -0.00089 0.00000 -0.00088 0.00000 0.00877
|
|
40 14F 0 0.00000 -0.01414 0.00000 0.05088 0.00000
|
|
41 14F+1 0.00697 0.00000 0.03843 0.00000 0.00226
|
|
42 14F-1 -0.01189 0.00000 -0.00297 0.00000 0.01272
|
|
43 14F+2 0.00000 -0.00590 0.00000 -0.06323 0.00000
|
|
44 14F-2 0.00000 0.00229 0.00000 0.02837 0.00000
|
|
45 14F+3 -0.00164 0.00000 -0.02611 0.00000 -0.02655
|
|
46 14F-3 0.00743 0.00000 -0.00152 0.00000 -0.06466
|
|
47 2 H 1S 0.02231 0.00000 -0.04861 0.00000 0.02027
|
|
48 2S -0.23280 0.00000 -0.77064 0.00000 0.21897
|
|
49 3S -1.05742 0.00000 -1.83210 0.00000 0.93747
|
|
50 4S -2.03586 0.00000 -0.72758 0.00000 0.00073
|
|
51 5PX -0.00925 0.00000 0.00516 0.00000 -0.00115
|
|
52 5PY 0.00055 0.00000 -0.00597 0.00000 -0.00556
|
|
53 5PZ 0.00000 0.00054 0.00000 -0.00439 0.00000
|
|
54 6PX -0.14654 0.00000 -0.06281 0.00000 0.09562
|
|
55 6PY -0.05144 0.00000 0.12631 0.00000 0.34432
|
|
56 6PZ 0.00000 -0.01780 0.00000 0.37424 0.00000
|
|
57 7PX -1.13618 0.00000 1.28031 0.00000 0.12752
|
|
58 7PY 0.02196 0.00000 0.23492 0.00000 3.20976
|
|
59 7PZ 0.00000 -0.52747 0.00000 2.29589 0.00000
|
|
60 8D 0 -0.00113 0.00000 0.00541 0.00000 -0.00251
|
|
61 8D+1 0.00000 0.00352 0.00000 0.00830 0.00000
|
|
62 8D-1 0.00000 -0.00079 0.00000 -0.00231 0.00000
|
|
63 8D+2 -0.00690 0.00000 -0.00204 0.00000 0.00167
|
|
64 8D-2 -0.00054 0.00000 0.00577 0.00000 0.00324
|
|
65 9D 0 0.06898 0.00000 -0.09686 0.00000 0.06172
|
|
66 9D+1 0.00000 -0.05369 0.00000 0.41438 0.00000
|
|
67 9D-1 0.00000 0.03769 0.00000 -0.09048 0.00000
|
|
68 9D+2 -0.05450 0.00000 0.21507 0.00000 0.20491
|
|
69 9D-2 -0.04178 0.00000 -0.03182 0.00000 0.43181
|
|
70 3 Cl 1S -0.01885 0.00000 -0.00878 0.00000 -0.00001
|
|
71 2S 0.06397 0.00000 0.06249 0.00000 -0.03792
|
|
72 3S -0.17524 0.00000 -0.02646 0.00000 -0.07003
|
|
73 4S -0.05199 0.00000 -0.03553 0.00000 -0.00450
|
|
74 5S -0.10138 0.00000 -0.57478 0.00000 0.42556
|
|
75 6S 6.16257 0.00000 4.78419 0.00000 1.38248
|
|
76 7PX -0.01481 0.00000 -0.00662 0.00000 0.03712
|
|
77 7PY 0.04085 0.00000 -0.02713 0.00000 -0.01705
|
|
78 7PZ 0.00000 -0.00472 0.00000 -0.00010 0.00000
|
|
79 8PX 0.02869 0.00000 0.02951 0.00000 0.03321
|
|
80 8PY -0.12310 0.00000 0.04041 0.00000 -0.02041
|
|
81 8PZ 0.00000 0.03544 0.00000 -0.00140 0.00000
|
|
82 9PX 0.01783 0.00000 0.00534 0.00000 -0.05854
|
|
83 9PY -0.04079 0.00000 0.03019 0.00000 0.02429
|
|
84 9PZ 0.00000 0.00241 0.00000 0.00072 0.00000
|
|
85 10PX -0.05477 0.00000 0.19092 0.00000 -0.59909
|
|
86 10PY 1.46935 0.00000 1.22144 0.00000 1.05115
|
|
87 10PZ 0.00000 -0.21737 0.00000 -0.01994 0.00000
|
|
88 11PX -0.63460 0.00000 0.13685 0.00000 -0.61228
|
|
89 11PY 1.26752 0.00000 1.35304 0.00000 0.56695
|
|
90 11PZ 0.00000 -1.14124 0.00000 0.09020 0.00000
|
|
91 12D 0 -0.01175 0.00000 0.04197 0.00000 0.00854
|
|
92 12D+1 0.00000 0.00044 0.00000 -0.05331 0.00000
|
|
93 12D-1 0.00000 -0.00198 0.00000 -0.00385 0.00000
|
|
94 12D+2 -0.00856 0.00000 -0.00052 0.00000 -0.02160
|
|
95 12D-2 0.00501 0.00000 -0.01110 0.00000 0.03998
|
|
96 13D 0 -0.06441 0.00000 -0.00668 0.00000 -0.01061
|
|
97 13D+1 0.00000 0.01582 0.00000 -0.01373 0.00000
|
|
98 13D-1 0.00000 0.02984 0.00000 0.01105 0.00000
|
|
99 13D+2 -0.09280 0.00000 -0.05278 0.00000 -0.03120
|
|
100 13D-2 0.00497 0.00000 0.03202 0.00000 0.08706
|
|
101 14D 0 -0.30623 0.00000 -0.08580 0.00000 -0.19691
|
|
102 14D+1 0.00000 -0.02279 0.00000 -0.26339 0.00000
|
|
103 14D-1 0.00000 -0.25401 0.00000 -0.09544 0.00000
|
|
104 14D+2 -0.49673 0.00000 -0.45342 0.00000 -0.24882
|
|
105 14D-2 -0.10926 0.00000 -0.01819 0.00000 -0.02386
|
|
106 15F 0 0.00000 -0.00164 0.00000 -0.00555 0.00000
|
|
107 15F+1 -0.00045 0.00000 -0.00625 0.00000 -0.00169
|
|
108 15F-1 0.00630 0.00000 0.01397 0.00000 0.00385
|
|
109 15F+2 0.00000 -0.00630 0.00000 0.00231 0.00000
|
|
110 15F-2 0.00000 0.00098 0.00000 -0.00220 0.00000
|
|
111 15F+3 -0.00619 0.00000 0.00081 0.00000 0.00126
|
|
112 15F-3 0.00944 0.00000 0.00765 0.00000 -0.01577
|
|
113 16F 0 0.00000 0.02189 0.00000 0.01815 0.00000
|
|
114 16F+1 0.00329 0.00000 0.01312 0.00000 0.00569
|
|
115 16F-1 -0.06217 0.00000 -0.05720 0.00000 -0.04037
|
|
116 16F+2 0.00000 0.03989 0.00000 0.00050 0.00000
|
|
117 16F-2 0.00000 0.00201 0.00000 -0.01289 0.00000
|
|
118 16F+3 0.02210 0.00000 -0.01425 0.00000 -0.00943
|
|
119 16F-3 -0.07411 0.00000 -0.07411 0.00000 0.01749
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.32272 0.38845 0.39376 0.42099 0.42369
|
|
1 1 O 1S 0.01661 0.00000 0.00896 0.00000 0.04035
|
|
2 2S -0.13242 0.00000 -0.06987 0.00000 -0.12128
|
|
3 3S -0.05602 0.00000 -0.03092 0.00000 -0.03281
|
|
4 4S 1.60824 0.00000 0.42321 0.00000 -3.31225
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5 5S 12.55713 0.00000 6.09157 0.00000 -8.77671
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6 6PX -0.03347 0.00000 -0.04372 0.00000 0.12785
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7 6PY -0.06543 0.00000 -0.04480 0.00000 -0.05757
|
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8 6PZ 0.00000 -0.01159 0.00000 -0.08166 0.00000
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9 7PX -0.14358 0.00000 -0.08167 0.00000 0.36736
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10 7PY 0.01145 0.00000 -0.00977 0.00000 -0.07730
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11 7PZ 0.00000 -0.00490 0.00000 -0.06765 0.00000
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12 8PX -1.40743 0.00000 -1.11954 0.00000 1.25809
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13 8PY -1.04255 0.00000 -0.90557 0.00000 -0.87324
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14 8PZ 0.00000 -0.51514 0.00000 -0.62821 0.00000
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15 9PX -0.63829 0.00000 -1.52184 0.00000 1.25238
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16 9PY -2.85622 0.00000 -1.59178 0.00000 -0.02918
|
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17 9PZ 0.00000 -0.98365 0.00000 -0.89359 0.00000
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18 10D 0 0.00697 0.00000 0.00150 0.00000 -0.00130
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19 10D+1 0.00000 -0.00006 0.00000 -0.00005 0.00000
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20 10D-1 0.00000 0.00155 0.00000 -0.00401 0.00000
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21 10D+2 0.00280 0.00000 0.00183 0.00000 0.00657
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22 10D-2 0.00083 0.00000 -0.00083 0.00000 -0.00474
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23 11D 0 -0.05737 0.00000 -0.03330 0.00000 0.04533
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24 11D+1 0.00000 0.01187 0.00000 0.01318 0.00000
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25 11D-1 0.00000 0.00689 0.00000 -0.03768 0.00000
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26 11D+2 0.05489 0.00000 0.03609 0.00000 -0.08272
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27 11D-2 -0.01736 0.00000 -0.00128 0.00000 0.01802
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28 12D 0 -0.38721 0.00000 -0.27974 0.00000 -0.18000
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29 12D+1 0.00000 0.28385 0.00000 0.07625 0.00000
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30 12D-1 0.00000 -0.10090 0.00000 0.16807 0.00000
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31 12D+2 -0.08574 0.00000 0.18855 0.00000 0.10343
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32 12D-2 -0.18269 0.00000 0.15438 0.00000 -0.05145
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33 13F 0 0.00000 -0.00249 0.00000 -0.00259 0.00000
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34 13F+1 0.00159 0.00000 -0.00177 0.00000 -0.00879
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35 13F-1 -0.00387 0.00000 -0.00097 0.00000 0.00042
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36 13F+2 0.00000 0.00414 0.00000 -0.00164 0.00000
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37 13F-2 0.00000 -0.00400 0.00000 0.00096 0.00000
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38 13F+3 -0.00292 0.00000 0.00012 0.00000 0.00787
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39 13F-3 -0.00134 0.00000 -0.00031 0.00000 -0.00696
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40 14F 0 0.00000 0.02401 0.00000 0.01711 0.00000
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41 14F+1 0.02990 0.00000 0.03370 0.00000 0.02125
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42 14F-1 0.03031 0.00000 0.02129 0.00000 0.01010
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43 14F+2 0.00000 -0.02975 0.00000 -0.00983 0.00000
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44 14F-2 0.00000 0.01695 0.00000 0.00242 0.00000
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45 14F+3 -0.02437 0.00000 -0.03532 0.00000 -0.04309
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46 14F-3 0.06172 0.00000 0.00913 0.00000 0.02155
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47 2 H 1S 0.00681 0.00000 -0.00200 0.00000 0.06473
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48 2S -1.20247 0.00000 -0.83005 0.00000 0.56205
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49 3S -4.88163 0.00000 -2.87193 0.00000 11.45338
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50 4S 0.32609 0.00000 0.19981 0.00000 1.25169
|
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51 5PX -0.01306 0.00000 -0.00547 0.00000 -0.02181
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52 5PY 0.00021 0.00000 -0.00989 0.00000 0.00455
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53 5PZ 0.00000 -0.00103 0.00000 -0.00233 0.00000
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54 6PX -0.49202 0.00000 -0.20746 0.00000 0.61523
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55 6PY 0.11413 0.00000 0.24930 0.00000 -0.09230
|
|
56 6PZ 0.00000 0.16626 0.00000 0.06781 0.00000
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57 7PX -1.03084 0.00000 0.73329 0.00000 4.42395
|
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58 7PY 0.32667 0.00000 0.60958 0.00000 -1.79606
|
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59 7PZ 0.00000 1.63328 0.00000 0.32499 0.00000
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60 8D 0 0.01975 0.00000 0.01243 0.00000 -0.01662
|
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61 8D+1 0.00000 0.00242 0.00000 0.00515 0.00000
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62 8D-1 0.00000 0.00013 0.00000 0.00026 0.00000
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63 8D+2 -0.02838 0.00000 -0.00991 0.00000 0.03228
|
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64 8D-2 0.01355 0.00000 0.01332 0.00000 -0.00955
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65 9D 0 0.05894 0.00000 -0.04896 0.00000 -0.32559
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66 9D+1 0.00000 0.23592 0.00000 0.03710 0.00000
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67 9D-1 0.00000 -0.04228 0.00000 -0.06390 0.00000
|
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68 9D+2 -0.02147 0.00000 0.14598 0.00000 0.36653
|
|
69 9D-2 0.02281 0.00000 0.11457 0.00000 -0.23723
|
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70 3 Cl 1S 0.00354 0.00000 -0.00182 0.00000 -0.00171
|
|
71 2S 0.02872 0.00000 0.04470 0.00000 0.04897
|
|
72 3S 0.11843 0.00000 0.05916 0.00000 0.06552
|
|
73 4S 0.05462 0.00000 0.02165 0.00000 0.00839
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74 5S -1.08534 0.00000 -0.96929 0.00000 -0.65608
|
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75 6S -7.62265 0.00000 -3.08547 0.00000 -0.75056
|
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76 7PX 0.01118 0.00000 0.00718 0.00000 -0.02453
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77 7PY 0.04360 0.00000 0.01807 0.00000 0.01805
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78 7PZ 0.00000 0.00091 0.00000 -0.01546 0.00000
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79 8PX 0.00660 0.00000 0.01102 0.00000 0.07020
|
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80 8PY -0.25464 0.00000 -0.13836 0.00000 -0.06151
|
|
81 8PZ 0.00000 0.00337 0.00000 0.07629 0.00000
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82 9PX -0.01717 0.00000 -0.01271 0.00000 0.02487
|
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83 9PY -0.02283 0.00000 -0.00374 0.00000 -0.01177
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84 9PZ 0.00000 -0.00116 0.00000 0.00947 0.00000
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85 10PX -0.19587 0.00000 0.07995 0.00000 0.44024
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86 10PY -2.33607 0.00000 -1.19585 0.00000 -1.30863
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87 10PZ 0.00000 -0.05234 0.00000 0.16214 0.00000
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88 11PX 0.02178 0.00000 0.22422 0.00000 0.21792
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89 11PY -1.91886 0.00000 -0.59160 0.00000 0.06385
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90 11PZ 0.00000 0.09818 0.00000 0.59507 0.00000
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91 12D 0 0.03706 0.00000 -0.11870 0.00000 0.00471
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92 12D+1 0.00000 0.14094 0.00000 0.02551 0.00000
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93 12D-1 0.00000 -0.02745 0.00000 0.15125 0.00000
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94 12D+2 -0.06139 0.00000 0.05362 0.00000 -0.01667
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95 12D-2 -0.00431 0.00000 0.02081 0.00000 0.04455
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96 13D 0 0.09441 0.00000 0.09764 0.00000 0.00403
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97 13D+1 0.00000 -0.05428 0.00000 -0.01130 0.00000
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98 13D-1 0.00000 0.01141 0.00000 -0.01397 0.00000
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99 13D+2 0.19035 0.00000 0.06270 0.00000 0.03752
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100 13D-2 0.04146 0.00000 0.04508 0.00000 -0.02498
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101 14D 0 0.55491 0.00000 -0.70218 0.00000 0.41948
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102 14D+1 0.00000 1.03162 0.00000 0.19247 0.00000
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103 14D-1 0.00000 -0.27919 0.00000 1.36942 0.00000
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104 14D+2 0.17660 0.00000 0.71844 0.00000 0.27786
|
|
105 14D-2 -0.18118 0.00000 0.20485 0.00000 0.60164
|
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106 15F 0 0.00000 -0.00550 0.00000 0.00806 0.00000
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107 15F+1 -0.00278 0.00000 -0.00392 0.00000 -0.00067
|
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108 15F-1 0.00545 0.00000 0.00376 0.00000 -0.00563
|
|
109 15F+2 0.00000 -0.00014 0.00000 0.01226 0.00000
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110 15F-2 0.00000 -0.00125 0.00000 -0.00014 0.00000
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111 15F+3 -0.00440 0.00000 0.00486 0.00000 0.00589
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112 15F-3 0.00374 0.00000 -0.00222 0.00000 0.00395
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113 16F 0 0.00000 0.01989 0.00000 -0.04150 0.00000
|
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114 16F+1 0.00790 0.00000 0.00705 0.00000 -0.00255
|
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115 16F-1 0.07357 0.00000 0.03170 0.00000 0.04764
|
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116 16F+2 0.00000 0.00547 0.00000 -0.05705 0.00000
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117 16F-2 0.00000 0.00146 0.00000 -0.00414 0.00000
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118 16F+3 0.01402 0.00000 -0.03268 0.00000 -0.02502
|
|
119 16F-3 0.08836 0.00000 0.04844 0.00000 0.01675
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.44903 0.49957 0.60729 0.61763 0.68968
|
|
1 1 O 1S 0.01280 0.03021 -0.02345 0.00000 -0.01099
|
|
2 2S -0.02902 -0.08348 0.05471 0.00000 -0.07014
|
|
3 3S -0.00288 -0.02846 0.03091 0.00000 -0.01972
|
|
4 4S -1.57039 -1.25138 -0.47879 0.00000 1.32057
|
|
5 5S -2.35914 -1.54813 0.82357 0.00000 0.49729
|
|
6 6PX 0.06057 -0.01841 -0.05803 0.00000 -0.02228
|
|
7 6PY -0.01628 0.10830 -0.06462 0.00000 -0.02538
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.04388 0.00000
|
|
9 7PX 0.16658 -0.00093 -0.00706 0.00000 -0.06743
|
|
10 7PY -0.00748 0.16044 0.00346 0.00000 0.01634
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.03549 0.00000
|
|
12 8PX 1.18403 0.21710 3.06530 0.00000 0.33156
|
|
13 8PY -0.97223 0.62936 -2.47529 0.00000 -1.37513
|
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14 8PZ 0.00000 0.00000 0.00000 -0.37588 0.00000
|
|
15 9PX 1.66972 -0.35707 1.68303 0.00000 0.36422
|
|
16 9PY -1.72000 0.07177 -1.89581 0.00000 0.00770
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.11727 0.00000
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|
18 10D 0 -0.00134 -0.00074 0.00648 0.00000 0.00254
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00148 0.00000
|
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20 10D-1 0.00000 0.00000 0.00000 0.00253 0.00000
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21 10D+2 -0.00133 -0.00299 -0.00544 0.00000 -0.00067
|
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22 10D-2 0.00134 0.00016 -0.00001 0.00000 -0.00069
|
|
23 11D 0 0.03581 -0.00719 0.05366 0.00000 -0.02937
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24 11D+1 0.00000 0.00000 0.00000 -0.00588 0.00000
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25 11D-1 0.00000 0.00000 0.00000 -0.01217 0.00000
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|
26 11D+2 -0.06336 -0.04343 -0.15713 0.00000 -0.05003
|
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27 11D-2 0.06954 -0.02854 0.04701 0.00000 -0.03703
|
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28 12D 0 -0.03056 -0.19733 0.33544 0.00000 -0.00836
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29 12D+1 0.00000 0.00000 0.00000 -0.00564 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.57009 0.00000
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31 12D+2 -0.29806 -0.56625 -2.17141 0.00000 -0.81605
|
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32 12D-2 0.13278 -0.17022 -0.13455 0.00000 0.24526
|
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33 13F 0 0.00000 0.00000 0.00000 -0.00700 0.00000
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34 13F+1 -0.00347 -0.00098 0.00799 0.00000 0.00399
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35 13F-1 -0.00116 -0.00537 -0.00445 0.00000 -0.00042
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36 13F+2 0.00000 0.00000 0.00000 -0.00714 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00539 0.00000
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38 13F+3 0.00435 -0.00200 -0.00270 0.00000 -0.01359
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39 13F-3 -0.00156 -0.00697 -0.00944 0.00000 0.00386
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40 14F 0 0.00000 0.00000 0.00000 0.05073 0.00000
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41 14F+1 -0.00699 -0.00189 -0.11426 0.00000 -0.01428
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42 14F-1 0.02607 0.04837 0.06072 0.00000 0.01834
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43 14F+2 0.00000 0.00000 0.00000 0.05611 0.00000
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44 14F-2 0.00000 0.00000 0.00000 -0.02650 0.00000
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45 14F+3 0.01137 0.03243 0.09333 0.00000 0.08888
|
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46 14F-3 -0.01435 0.09256 0.07307 0.00000 0.02212
|
|
47 2 H 1S -0.02965 -0.01013 -0.12081 0.00000 -0.00252
|
|
48 2S 0.88112 0.23730 2.73731 0.00000 0.21443
|
|
49 3S 3.08477 -0.09715 5.40081 0.00000 4.76728
|
|
50 4S 0.34561 -0.15977 0.67465 0.00000 0.50774
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|
51 5PX 0.00039 0.00168 0.01632 0.00000 -0.01076
|
|
52 5PY -0.00724 -0.00036 0.00279 0.00000 0.01119
|
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53 5PZ 0.00000 0.00000 0.00000 -0.00193 0.00000
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54 6PX 0.38590 0.03430 0.72677 0.00000 0.04981
|
|
55 6PY 0.02910 -0.13112 -0.42829 0.00000 -0.05426
|
|
56 6PZ 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
57 7PX 1.29962 0.04201 0.36638 0.00000 0.77088
|
|
58 7PY 1.72256 -0.61961 -0.43147 0.00000 -2.53663
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59 7PZ 0.00000 0.00000 0.00000 -0.15314 0.00000
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60 8D 0 -0.01190 -0.00309 -0.02668 0.00000 0.01296
|
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61 8D+1 0.00000 0.00000 0.00000 0.00206 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00538 0.00000
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63 8D+2 0.01380 -0.00002 0.01494 0.00000 -0.00094
|
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64 8D-2 -0.00348 -0.00776 -0.02316 0.00000 -0.00084
|
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65 9D 0 0.02557 0.04745 0.28058 0.00000 -0.03330
|
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66 9D+1 0.00000 0.00000 0.00000 -0.11354 0.00000
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67 9D-1 0.00000 0.00000 0.00000 -0.15749 0.00000
|
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68 9D+2 0.28645 -0.04037 -0.24856 0.00000 -0.37942
|
|
69 9D-2 0.12776 -0.21892 -0.05440 0.00000 -0.25812
|
|
70 3 Cl 1S 0.00144 0.01289 0.00569 0.00000 -0.01079
|
|
71 2S -0.01196 -0.04439 0.07895 0.00000 0.09281
|
|
72 3S 0.00365 0.12432 0.24370 0.00000 0.01181
|
|
73 4S 0.01654 0.05347 0.06990 0.00000 0.03709
|
|
74 5S -0.53595 -1.01938 -2.67251 0.00000 -1.55284
|
|
75 6S -0.08888 2.38012 -4.68137 0.00000 -4.21656
|
|
76 7PX 0.04264 -0.01342 -0.07146 0.00000 0.09614
|
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77 7PY -0.02071 -0.13603 -0.01835 0.00000 -0.04833
|
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78 7PZ 0.00000 0.00000 0.00000 0.13269 0.00000
|
|
79 8PX -0.16172 0.08086 0.49460 0.00000 -1.07752
|
|
80 8PY -0.12000 0.13740 -0.35266 0.00000 0.35409
|
|
81 8PZ 0.00000 0.00000 0.00000 -1.18040 0.00000
|
|
82 9PX -0.03687 0.00859 0.04908 0.00000 -0.02131
|
|
83 9PY 0.04033 0.16855 0.06776 0.00000 0.04763
|
|
84 9PZ 0.00000 0.00000 0.00000 -0.05426 0.00000
|
|
85 10PX -0.36141 -0.06968 -1.12837 0.00000 2.75265
|
|
86 10PY -0.08135 0.42973 -3.66618 0.00000 -4.30383
|
|
87 10PZ 0.00000 0.00000 0.00000 2.33350 0.00000
|
|
88 11PX -1.07226 0.23293 0.25763 0.00000 -0.18013
|
|
89 11PY 0.33804 1.19659 -0.89778 0.00000 -0.67996
|
|
90 11PZ 0.00000 0.00000 0.00000 -0.70382 0.00000
|
|
91 12D 0 -0.03314 -0.05898 -0.00600 0.00000 0.00308
|
|
92 12D+1 0.00000 0.00000 0.00000 0.00176 0.00000
|
|
93 12D-1 0.00000 0.00000 0.00000 -0.02524 0.00000
|
|
94 12D+2 -0.01647 -0.08743 -0.03053 0.00000 -0.03259
|
|
95 12D-2 -0.14465 0.02628 0.02604 0.00000 0.03327
|
|
96 13D 0 0.03745 0.15669 0.15520 0.00000 0.19057
|
|
97 13D+1 0.00000 0.00000 0.00000 -0.01518 0.00000
|
|
98 13D-1 0.00000 0.00000 0.00000 0.06845 0.00000
|
|
99 13D+2 0.05437 0.26331 0.20423 0.00000 0.19250
|
|
100 13D-2 0.01860 -0.00415 -0.17869 0.00000 0.13247
|
|
101 14D 0 -0.33254 -0.95083 0.64228 0.00000 0.89678
|
|
102 14D+1 0.00000 0.00000 0.00000 0.03128 0.00000
|
|
103 14D-1 0.00000 0.00000 0.00000 0.47847 0.00000
|
|
104 14D+2 -0.02938 -1.52769 1.35847 0.00000 1.20649
|
|
105 14D-2 -1.53838 0.15724 -0.08400 0.00000 1.08552
|
|
106 15F 0 0.00000 0.00000 0.00000 0.01792 0.00000
|
|
107 15F+1 -0.00774 -0.00218 0.00077 0.00000 0.01045
|
|
108 15F-1 0.00923 0.03455 -0.00307 0.00000 -0.02272
|
|
109 15F+2 0.00000 0.00000 0.00000 0.02360 0.00000
|
|
110 15F-2 0.00000 0.00000 0.00000 -0.00162 0.00000
|
|
111 15F+3 -0.01926 -0.00669 -0.01999 0.00000 0.02527
|
|
112 15F-3 -0.00639 0.04293 -0.00957 0.00000 -0.01619
|
|
113 16F 0 0.00000 0.00000 0.00000 -0.10031 0.00000
|
|
114 16F+1 0.03315 0.00500 0.01700 0.00000 -0.05333
|
|
115 16F-1 -0.02678 -0.06407 0.08809 0.00000 0.16547
|
|
116 16F+2 0.00000 0.00000 0.00000 -0.12781 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
118 16F+3 0.08916 0.02048 0.13893 0.00000 -0.14527
|
|
119 16F-3 0.03764 -0.07792 0.14462 0.00000 0.14653
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.70906 0.71177 0.72908 0.77627 0.79651
|
|
1 1 O 1S -0.01509 0.00000 0.01390 0.00000 -0.00404
|
|
2 2S -0.14299 0.00000 0.00861 0.00000 -0.03678
|
|
3 3S -0.03265 0.00000 -0.00316 0.00000 -0.01035
|
|
4 4S 2.54214 0.00000 -0.24277 0.00000 1.95332
|
|
5 5S 8.36184 0.00000 -5.49841 0.00000 4.63420
|
|
6 6PX 0.02065 0.00000 -0.01479 0.00000 0.02587
|
|
7 6PY -0.03565 0.00000 0.06203 0.00000 0.06206
|
|
8 6PZ 0.00000 0.03298 0.00000 -0.07484 0.00000
|
|
9 7PX -0.10409 0.00000 0.02146 0.00000 -0.00317
|
|
10 7PY -0.00062 0.00000 0.08000 0.00000 0.07141
|
|
11 7PZ 0.00000 0.03546 0.00000 -0.13587 0.00000
|
|
12 8PX -0.04986 0.00000 -0.36950 0.00000 0.09661
|
|
13 8PY -2.49675 0.00000 -2.01850 0.00000 -0.19888
|
|
14 8PZ 0.00000 -2.04406 0.00000 0.09684 0.00000
|
|
15 9PX -1.05770 0.00000 0.74851 0.00000 0.18769
|
|
16 9PY -2.39871 0.00000 -0.16271 0.00000 -0.72322
|
|
17 9PZ 0.00000 -1.07138 0.00000 -0.97612 0.00000
|
|
18 10D 0 -0.02762 0.00000 0.01113 0.00000 0.01586
|
|
19 10D+1 0.00000 0.01879 0.00000 0.01262 0.00000
|
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20 10D-1 0.00000 -0.00019 0.00000 0.03463 0.00000
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21 10D+2 0.00727 0.00000 -0.00078 0.00000 0.01470
|
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22 10D-2 0.00427 0.00000 0.01430 0.00000 -0.01168
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23 11D 0 0.01397 0.00000 -0.01169 0.00000 -0.07084
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24 11D+1 0.00000 0.06406 0.00000 -0.06002 0.00000
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25 11D-1 0.00000 -0.02576 0.00000 -0.07087 0.00000
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26 11D+2 -0.01693 0.00000 0.00007 0.00000 -0.07150
|
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27 11D-2 -0.00397 0.00000 0.06493 0.00000 0.02592
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28 12D 0 -0.89518 0.00000 0.46308 0.00000 0.72065
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29 12D+1 0.00000 1.90972 0.00000 0.00616 0.00000
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30 12D-1 0.00000 -0.32372 0.00000 1.49581 0.00000
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31 12D+2 -0.44784 0.00000 0.44365 0.00000 0.77591
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32 12D-2 0.60458 0.00000 2.04444 0.00000 -0.72543
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33 13F 0 0.00000 -0.01446 0.00000 -0.00470 0.00000
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34 13F+1 0.00587 0.00000 -0.00103 0.00000 0.00433
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35 13F-1 -0.00410 0.00000 -0.00206 0.00000 0.01249
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36 13F+2 0.00000 0.01514 0.00000 -0.01214 0.00000
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37 13F-2 0.00000 -0.00612 0.00000 -0.00109 0.00000
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38 13F+3 -0.00308 0.00000 0.00303 0.00000 0.00951
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39 13F-3 0.00682 0.00000 0.01700 0.00000 0.00995
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40 14F 0 0.00000 0.13651 0.00000 0.02747 0.00000
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41 14F+1 -0.01875 0.00000 0.00751 0.00000 -0.03221
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42 14F-1 0.05916 0.00000 0.02425 0.00000 -0.07562
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43 14F+2 0.00000 -0.15654 0.00000 0.10773 0.00000
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44 14F-2 0.00000 0.05613 0.00000 -0.01563 0.00000
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45 14F+3 0.00609 0.00000 -0.02604 0.00000 -0.06449
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46 14F-3 -0.02026 0.00000 -0.17522 0.00000 -0.08201
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47 2 H 1S 0.07641 0.00000 -0.05432 0.00000 0.02692
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48 2S 0.46930 0.00000 -0.11501 0.00000 -0.02236
|
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49 3S -2.74326 0.00000 6.23471 0.00000 -2.88110
|
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50 4S 0.56726 0.00000 0.41378 0.00000 0.33408
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51 5PX 0.01345 0.00000 -0.02013 0.00000 0.01928
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52 5PY -0.01874 0.00000 -0.03548 0.00000 0.02666
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53 5PZ 0.00000 -0.05411 0.00000 0.00402 0.00000
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54 6PX -0.28905 0.00000 0.38477 0.00000 -0.14323
|
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55 6PY 0.31458 0.00000 0.68118 0.00000 -0.07007
|
|
56 6PZ 0.00000 0.87219 0.00000 -0.17834 0.00000
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57 7PX -0.16625 0.00000 1.37467 0.00000 -1.01165
|
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58 7PY 0.35215 0.00000 0.64482 0.00000 0.47653
|
|
59 7PZ 0.00000 2.27751 0.00000 -0.38014 0.00000
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60 8D 0 0.02093 0.00000 0.00394 0.00000 -0.00338
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61 8D+1 0.00000 0.01908 0.00000 -0.01457 0.00000
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62 8D-1 0.00000 -0.00823 0.00000 -0.00632 0.00000
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63 8D+2 -0.01521 0.00000 0.02058 0.00000 0.00633
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64 8D-2 0.00889 0.00000 0.00899 0.00000 0.01429
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65 9D 0 -0.02967 0.00000 -0.04914 0.00000 -0.06583
|
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66 9D+1 0.00000 1.13855 0.00000 -0.23292 0.00000
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67 9D-1 0.00000 -0.20593 0.00000 0.21367 0.00000
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68 9D+2 -0.09285 0.00000 0.15910 0.00000 -0.31845
|
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69 9D-2 0.37530 0.00000 0.94673 0.00000 -0.10829
|
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70 3 Cl 1S -0.00513 0.00000 -0.01852 0.00000 -0.03411
|
|
71 2S 0.08080 0.00000 -0.00535 0.00000 -0.00707
|
|
72 3S 0.08062 0.00000 -0.29641 0.00000 -0.54568
|
|
73 4S 0.05829 0.00000 -0.02575 0.00000 -0.05932
|
|
74 5S -2.13171 0.00000 0.72905 0.00000 1.99279
|
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75 6S -6.27596 0.00000 -0.29064 0.00000 -4.04584
|
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76 7PX -0.03349 0.00000 -0.02576 0.00000 -0.02392
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77 7PY -0.06582 0.00000 -0.00842 0.00000 -0.04522
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78 7PZ 0.00000 0.00705 0.00000 -0.03537 0.00000
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79 8PX 0.31362 0.00000 0.04756 0.00000 0.28735
|
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80 8PY 0.27069 0.00000 0.27853 0.00000 1.18256
|
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81 8PZ 0.00000 -0.03803 0.00000 0.21850 0.00000
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82 9PX 0.01346 0.00000 0.03061 0.00000 0.00672
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83 9PY 0.07867 0.00000 -0.01184 0.00000 -0.03665
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84 9PZ 0.00000 -0.00599 0.00000 0.02301 0.00000
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85 10PX -0.26602 0.00000 1.38282 0.00000 -1.19341
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86 10PY -4.44264 0.00000 -0.90124 0.00000 -2.33849
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87 10PZ 0.00000 -0.00514 0.00000 0.87562 0.00000
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88 11PX 0.48932 0.00000 0.02201 0.00000 0.03952
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89 11PY -0.94443 0.00000 0.16098 0.00000 -0.65477
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90 11PZ 0.00000 0.11262 0.00000 0.53262 0.00000
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91 12D 0 -0.02043 0.00000 0.01116 0.00000 0.00837
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92 12D+1 0.00000 0.02623 0.00000 -0.01018 0.00000
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93 12D-1 0.00000 0.00988 0.00000 -0.09279 0.00000
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94 12D+2 -0.04192 0.00000 -0.00887 0.00000 0.04152
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95 12D-2 -0.01347 0.00000 -0.08440 0.00000 -0.00310
|
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96 13D 0 0.07149 0.00000 0.06436 0.00000 0.10671
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97 13D+1 0.00000 0.18294 0.00000 -0.00146 0.00000
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98 13D-1 0.00000 0.05799 0.00000 -0.24215 0.00000
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99 13D+2 0.29023 0.00000 0.08714 0.00000 0.20684
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100 13D-2 -0.00630 0.00000 -0.27053 0.00000 -0.00545
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101 14D 0 0.93639 0.00000 0.23767 0.00000 0.28247
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102 14D+1 0.00000 -0.30892 0.00000 -0.14148 0.00000
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103 14D-1 0.00000 -0.09856 0.00000 1.38899 0.00000
|
|
104 14D+2 1.11863 0.00000 0.21884 0.00000 0.66324
|
|
105 14D-2 0.20169 0.00000 1.67049 0.00000 -0.76738
|
|
106 15F 0 0.00000 -0.00200 0.00000 0.03091 0.00000
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107 15F+1 -0.00018 0.00000 0.01595 0.00000 -0.00117
|
|
108 15F-1 -0.01703 0.00000 -0.01575 0.00000 -0.04098
|
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109 15F+2 0.00000 0.00173 0.00000 0.03866 0.00000
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110 15F-2 0.00000 0.00409 0.00000 -0.00091 0.00000
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111 15F+3 0.00726 0.00000 0.05979 0.00000 -0.00686
|
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112 15F-3 -0.02771 0.00000 -0.02610 0.00000 -0.03571
|
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113 16F 0 0.00000 0.00603 0.00000 -0.15047 0.00000
|
|
114 16F+1 -0.00009 0.00000 -0.05966 0.00000 0.01083
|
|
115 16F-1 0.10541 0.00000 0.07674 0.00000 0.19687
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|
116 16F+2 0.00000 -0.00599 0.00000 -0.19561 0.00000
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117 16F-2 0.00000 0.02753 0.00000 0.02522 0.00000
|
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118 16F+3 -0.05440 0.00000 -0.25225 0.00000 0.05086
|
|
119 16F-3 0.21741 0.00000 0.11418 0.00000 0.15565
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 0.88764 0.90060 0.91098 0.91387 0.92858
|
|
1 1 O 1S 0.04742 0.01108 0.00000 0.00000 0.01473
|
|
2 2S -0.03183 0.00780 0.00000 0.00000 -0.02000
|
|
3 3S 0.02543 -0.00158 0.00000 0.00000 -0.00450
|
|
4 4S -4.19102 0.02191 0.00000 0.00000 0.06923
|
|
5 5S -2.93945 -0.45284 0.00000 0.00000 -0.95904
|
|
6 6PX -0.02709 -0.02716 0.00000 0.00000 -0.04409
|
|
7 6PY -0.02564 0.00562 0.00000 0.00000 -0.00966
|
|
8 6PZ 0.00000 0.00000 -0.15166 -0.02854 0.00000
|
|
9 7PX 0.21780 -0.05028 0.00000 0.00000 -0.11061
|
|
10 7PY -0.15912 -0.06230 0.00000 0.00000 -0.06594
|
|
11 7PZ 0.00000 0.00000 -0.40166 -0.09116 0.00000
|
|
12 8PX 3.81904 -0.10392 0.00000 0.00000 -0.07313
|
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13 8PY -0.55715 0.85114 0.00000 0.00000 1.21620
|
|
14 8PZ 0.00000 0.00000 2.26716 -0.15236 0.00000
|
|
15 9PX 0.09484 0.26365 0.00000 0.00000 -0.37114
|
|
16 9PY -0.08814 0.31484 0.00000 0.00000 0.50054
|
|
17 9PZ 0.00000 0.00000 0.15730 0.09972 0.00000
|
|
18 10D 0 -0.00175 -0.00337 0.00000 0.00000 -0.01171
|
|
19 10D+1 0.00000 0.00000 0.02811 -0.01297 0.00000
|
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20 10D-1 0.00000 0.00000 -0.00256 0.00325 0.00000
|
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21 10D+2 0.00177 -0.00943 0.00000 0.00000 0.00342
|
|
22 10D-2 -0.00410 -0.00842 0.00000 0.00000 0.00143
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23 11D 0 0.10762 0.01757 0.00000 0.00000 0.06293
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24 11D+1 0.00000 0.00000 -0.14131 0.05333 0.00000
|
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25 11D-1 0.00000 0.00000 -0.01969 -0.02841 0.00000
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26 11D+2 -0.11494 -0.01063 0.00000 0.00000 -0.02687
|
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27 11D-2 0.09139 0.02720 0.00000 0.00000 -0.00112
|
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28 12D 0 1.47853 0.29335 0.00000 0.00000 -0.41615
|
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29 12D+1 0.00000 0.00000 -0.00369 -0.50969 0.00000
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30 12D-1 0.00000 0.00000 -0.06594 -0.46158 0.00000
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31 12D+2 -1.21568 0.21878 0.00000 0.00000 0.55281
|
|
32 12D-2 0.70899 -0.95557 0.00000 0.00000 -0.33953
|
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33 13F 0 0.00000 0.00000 0.00659 0.00063 0.00000
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34 13F+1 0.01591 0.01345 0.00000 0.00000 -0.00748
|
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35 13F-1 0.00114 0.00284 0.00000 0.00000 0.00849
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36 13F+2 0.00000 0.00000 -0.00381 -0.00952 0.00000
|
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37 13F-2 0.00000 0.00000 0.00263 -0.02092 0.00000
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38 13F+3 -0.00217 0.02074 0.00000 0.00000 0.00712
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39 13F-3 0.00483 -0.01339 0.00000 0.00000 -0.00494
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40 14F 0 0.00000 0.00000 -0.07960 -0.02635 0.00000
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41 14F+1 -0.18486 -0.07123 0.00000 0.00000 0.03267
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42 14F-1 -0.00422 -0.03793 0.00000 0.00000 -0.06436
|
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43 14F+2 0.00000 0.00000 0.04822 0.05010 0.00000
|
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44 14F-2 0.00000 0.00000 -0.02924 0.09496 0.00000
|
|
45 14F+3 0.10953 -0.06687 0.00000 0.00000 -0.01686
|
|
46 14F-3 -0.13511 0.08536 0.00000 0.00000 0.01169
|
|
47 2 H 1S 0.02757 -0.04855 0.00000 0.00000 0.01256
|
|
48 2S 5.77697 -0.78250 0.00000 0.00000 -0.98737
|
|
49 3S 0.79743 1.12433 0.00000 0.00000 -0.07813
|
|
50 4S 0.10301 0.22313 0.00000 0.00000 -0.02526
|
|
51 5PX 0.05717 0.00490 0.00000 0.00000 0.00322
|
|
52 5PY -0.02037 0.02853 0.00000 0.00000 0.00362
|
|
53 5PZ 0.00000 0.00000 0.00204 0.01226 0.00000
|
|
54 6PX 0.93249 0.03119 0.00000 0.00000 0.10547
|
|
55 6PY -0.15660 -0.43839 0.00000 0.00000 -0.07968
|
|
56 6PZ 0.00000 0.00000 -0.38954 -0.19721 0.00000
|
|
57 7PX 0.43056 -0.23042 0.00000 0.00000 -0.02982
|
|
58 7PY 0.82949 -0.93864 0.00000 0.00000 -0.49304
|
|
59 7PZ 0.00000 0.00000 -0.68477 0.05921 0.00000
|
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60 8D 0 -0.01000 0.01645 0.00000 0.00000 -0.01533
|
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61 8D+1 0.00000 0.00000 -0.01939 -0.03010 0.00000
|
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62 8D-1 0.00000 0.00000 0.00530 -0.03061 0.00000
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63 8D+2 0.04013 0.01684 0.00000 0.00000 0.02402
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64 8D-2 -0.02381 -0.03552 0.00000 0.00000 -0.00595
|
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65 9D 0 -0.50547 -0.78155 0.00000 0.00000 0.22015
|
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66 9D+1 0.00000 0.00000 -0.90845 0.70410 0.00000
|
|
67 9D-1 0.00000 0.00000 0.13678 0.90420 0.00000
|
|
68 9D+2 0.22716 -0.66205 0.00000 0.00000 -0.41267
|
|
69 9D-2 0.27988 0.32340 0.00000 0.00000 -0.22906
|
|
70 3 Cl 1S -0.00422 -0.03127 0.00000 0.00000 -0.01415
|
|
71 2S -0.03738 -0.03024 0.00000 0.00000 -0.02761
|
|
72 3S -0.14319 -0.55192 0.00000 0.00000 -0.27800
|
|
73 4S -0.05048 -0.06358 0.00000 0.00000 -0.04518
|
|
74 5S 0.54888 1.33524 0.00000 0.00000 1.00356
|
|
75 6S 1.42667 -0.92629 0.00000 0.00000 0.75977
|
|
76 7PX 0.00257 -0.00297 0.00000 0.00000 -0.00593
|
|
77 7PY 0.00602 0.03956 0.00000 0.00000 0.02044
|
|
78 7PZ 0.00000 0.00000 0.00141 0.01425 0.00000
|
|
79 8PX 0.00075 -0.25107 0.00000 0.00000 0.03598
|
|
80 8PY 0.10732 -0.02101 0.00000 0.00000 0.06219
|
|
81 8PZ 0.00000 0.00000 0.02569 -0.25165 0.00000
|
|
82 9PX -0.00073 0.03432 0.00000 0.00000 0.00360
|
|
83 9PY -0.03539 -0.05387 0.00000 0.00000 -0.03695
|
|
84 9PZ 0.00000 0.00000 -0.00083 0.00651 0.00000
|
|
85 10PX -0.37920 0.35445 0.00000 0.00000 -0.02236
|
|
86 10PY 0.80324 0.23271 0.00000 0.00000 0.85547
|
|
87 10PZ 0.00000 0.00000 -0.43766 0.28323 0.00000
|
|
88 11PX -0.08250 0.09125 0.00000 0.00000 0.17136
|
|
89 11PY 0.45215 -0.29568 0.00000 0.00000 0.14203
|
|
90 11PZ 0.00000 0.00000 -0.05470 -0.12859 0.00000
|
|
91 12D 0 0.07413 -0.04294 0.00000 0.00000 0.14641
|
|
92 12D+1 0.00000 0.00000 -0.06661 0.00445 0.00000
|
|
93 12D-1 0.00000 0.00000 0.14029 0.11616 0.00000
|
|
94 12D+2 -0.04575 -0.01198 0.00000 0.00000 -0.08619
|
|
95 12D-2 0.04129 -0.00969 0.00000 0.00000 -0.02950
|
|
96 13D 0 0.26139 -0.27316 0.00000 0.00000 0.78893
|
|
97 13D+1 0.00000 0.00000 -0.35398 0.13896 0.00000
|
|
98 13D-1 0.00000 0.00000 0.63833 0.41132 0.00000
|
|
99 13D+2 -0.42067 -0.00156 0.00000 0.00000 -0.59166
|
|
100 13D-2 0.10930 -0.24061 0.00000 0.00000 -0.10507
|
|
101 14D 0 -0.64181 0.35385 0.00000 0.00000 -0.72106
|
|
102 14D+1 0.00000 0.00000 0.13925 -0.19039 0.00000
|
|
103 14D-1 0.00000 0.00000 -1.04363 -0.27718 0.00000
|
|
104 14D+2 0.20505 -0.37111 0.00000 0.00000 0.03129
|
|
105 14D-2 -0.41017 0.28848 0.00000 0.00000 0.04626
|
|
106 15F 0 0.00000 0.00000 -0.00324 -0.03685 0.00000
|
|
107 15F+1 -0.03113 -0.00390 0.00000 0.00000 0.02459
|
|
108 15F-1 -0.00196 -0.02008 0.00000 0.00000 -0.01084
|
|
109 15F+2 0.00000 0.00000 -0.02712 0.00276 0.00000
|
|
110 15F-2 0.00000 0.00000 -0.00545 -0.01147 0.00000
|
|
111 15F+3 -0.00979 0.03291 0.00000 0.00000 0.00850
|
|
112 15F-3 -0.02045 -0.00957 0.00000 0.00000 -0.00642
|
|
113 16F 0 0.00000 0.00000 0.00370 0.20751 0.00000
|
|
114 16F+1 0.16282 0.07393 0.00000 0.00000 -0.12870
|
|
115 16F-1 -0.05425 0.06654 0.00000 0.00000 0.03550
|
|
116 16F+2 0.00000 0.00000 0.11999 -0.02173 0.00000
|
|
117 16F-2 0.00000 0.00000 0.03666 0.10280 0.00000
|
|
118 16F+3 0.03905 -0.04833 0.00000 0.00000 -0.03140
|
|
119 16F-3 -0.02701 0.11330 0.00000 0.00000 -0.01277
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 0.93077 0.94941 0.97099 1.00560 1.00764
|
|
1 1 O 1S 0.00000 0.00264 -0.04384 -0.08740 0.00000
|
|
2 2S 0.00000 0.03798 0.01112 0.10868 0.00000
|
|
3 3S 0.00000 0.04372 -0.03761 0.03123 0.00000
|
|
4 4S 0.00000 -3.83116 5.69767 -3.42908 0.00000
|
|
5 5S 0.00000 -5.67948 10.46334 -1.72602 0.00000
|
|
6 6PX 0.00000 -0.17167 0.16717 -0.12016 0.00000
|
|
7 6PY 0.00000 0.02692 0.05399 0.03933 0.00000
|
|
8 6PZ -0.03104 0.00000 0.00000 0.00000 -0.08445
|
|
9 7PX 0.00000 -0.03867 -0.08185 0.11695 0.00000
|
|
10 7PY 0.00000 -0.03959 0.31521 0.05723 0.00000
|
|
11 7PZ -0.06567 0.00000 0.00000 0.00000 -0.25827
|
|
12 8PX 0.00000 3.40748 -3.71079 -1.85835 0.00000
|
|
13 8PY 0.00000 -1.91386 -3.27961 -0.08981 0.00000
|
|
14 8PZ 1.43140 0.00000 0.00000 0.00000 -0.39720
|
|
15 9PX 0.00000 1.78790 -0.41272 -0.00953 0.00000
|
|
16 9PY 0.00000 -0.94340 -2.10209 -0.62013 0.00000
|
|
17 9PZ 0.72346 0.00000 0.00000 0.00000 -0.30680
|
|
18 10D 0 0.00000 -0.01098 0.01602 0.00283 0.00000
|
|
19 10D+1 0.00860 0.00000 0.00000 0.00000 -0.01173
|
|
20 10D-1 -0.00408 0.00000 0.00000 0.00000 0.01511
|
|
21 10D+2 0.00000 0.00942 -0.00870 -0.00371 0.00000
|
|
22 10D-2 0.00000 -0.01158 -0.01948 0.00030 0.00000
|
|
23 11D 0 0.00000 0.17445 -0.22111 0.00473 0.00000
|
|
24 11D+1 -0.07113 0.00000 0.00000 0.00000 0.03828
|
|
25 11D-1 0.02355 0.00000 0.00000 0.00000 -0.08772
|
|
26 11D+2 0.00000 -0.16551 0.22080 -0.02076 0.00000
|
|
27 11D-2 0.00000 0.14269 -0.00917 0.04427 0.00000
|
|
28 12D 0 0.00000 0.09394 -0.63664 -0.85397 0.00000
|
|
29 12D+1 -0.38229 0.00000 0.00000 0.00000 -0.02730
|
|
30 12D-1 -0.12473 0.00000 0.00000 0.00000 1.07795
|
|
31 12D+2 0.00000 -0.23208 0.07318 1.24478 0.00000
|
|
32 12D-2 0.00000 0.30584 -0.21264 -0.62671 0.00000
|
|
33 13F 0 0.00577 0.00000 0.00000 0.00000 -0.00646
|
|
34 13F+1 0.00000 -0.00929 0.00573 -0.00680 0.00000
|
|
35 13F-1 0.00000 0.00173 -0.01126 -0.00153 0.00000
|
|
36 13F+2 -0.00353 0.00000 0.00000 0.00000 0.00210
|
|
37 13F-2 0.00407 0.00000 0.00000 0.00000 0.01783
|
|
38 13F+3 0.00000 0.01526 -0.00273 0.01611 0.00000
|
|
39 13F-3 0.00000 0.00099 0.00130 -0.01144 0.00000
|
|
40 14F 0 -0.05180 0.00000 0.00000 0.00000 0.01691
|
|
41 14F+1 0.00000 -0.04755 0.07372 0.10244 0.00000
|
|
42 14F-1 0.00000 0.00881 0.08517 0.00489 0.00000
|
|
43 14F+2 0.03831 0.00000 0.00000 0.00000 0.00990
|
|
44 14F-2 -0.04273 0.00000 0.00000 0.00000 -0.09857
|
|
45 14F+3 0.00000 -0.04338 -0.14372 -0.14109 0.00000
|
|
46 14F-3 0.00000 -0.12191 0.11197 0.11165 0.00000
|
|
47 2 H 1S 0.00000 -0.05542 0.05127 -0.13898 0.00000
|
|
48 2S 0.00000 2.65738 -3.27767 -3.01430 0.00000
|
|
49 3S 0.00000 6.05259 -7.03852 5.83501 0.00000
|
|
50 4S 0.00000 0.36156 -0.18589 0.52776 0.00000
|
|
51 5PX 0.00000 0.02881 -0.04858 -0.05007 0.00000
|
|
52 5PY 0.00000 -0.02365 -0.01693 0.00967 0.00000
|
|
53 5PZ 0.00970 0.00000 0.00000 0.00000 0.00341
|
|
54 6PX 0.00000 1.50531 -1.44568 0.58916 0.00000
|
|
55 6PY 0.00000 -0.03816 0.75189 -0.03711 0.00000
|
|
56 6PZ -0.22818 0.00000 0.00000 0.00000 -0.12749
|
|
57 7PX 0.00000 1.65495 -1.47855 3.63238 0.00000
|
|
58 7PY 0.00000 1.76796 2.28125 -0.79722 0.00000
|
|
59 7PZ -1.41321 0.00000 0.00000 0.00000 0.55254
|
|
60 8D 0 0.00000 -0.05701 0.04728 0.00479 0.00000
|
|
61 8D+1 -0.00038 0.00000 0.00000 0.00000 -0.02763
|
|
62 8D-1 -0.00521 0.00000 0.00000 0.00000 0.02965
|
|
63 8D+2 0.00000 0.06445 -0.08203 0.01596 0.00000
|
|
64 8D-2 0.00000 -0.02613 0.03671 0.00084 0.00000
|
|
65 9D 0 0.00000 0.22442 0.27272 -1.23883 0.00000
|
|
66 9D+1 -0.84686 0.00000 0.00000 0.00000 0.64356
|
|
67 9D-1 0.29544 0.00000 0.00000 0.00000 -1.02018
|
|
68 9D+2 0.00000 0.70809 0.34957 1.45820 0.00000
|
|
69 9D-2 0.00000 0.73481 1.30129 -0.63953 0.00000
|
|
70 3 Cl 1S 0.00000 -0.01208 0.01594 0.00469 0.00000
|
|
71 2S 0.00000 -0.05193 0.05060 0.02296 0.00000
|
|
72 3S 0.00000 -0.28873 0.36541 0.12175 0.00000
|
|
73 4S 0.00000 -0.04203 0.12989 0.03307 0.00000
|
|
74 5S 0.00000 0.51667 -2.42738 -0.57685 0.00000
|
|
75 6S 0.00000 0.64899 -4.02906 -0.96681 0.00000
|
|
76 7PX 0.00000 0.00102 0.00349 0.00450 0.00000
|
|
77 7PY 0.00000 0.00184 -0.04390 -0.00809 0.00000
|
|
78 7PZ -0.00084 0.00000 0.00000 0.00000 -0.01023
|
|
79 8PX 0.00000 -0.00341 0.02729 0.05634 0.00000
|
|
80 8PY 0.00000 -0.00405 -0.45118 0.00487 0.00000
|
|
81 8PZ -0.03501 0.00000 0.00000 0.00000 0.23101
|
|
82 9PX 0.00000 0.01210 -0.00011 -0.01545 0.00000
|
|
83 9PY 0.00000 -0.01584 0.12473 0.02063 0.00000
|
|
84 9PZ 0.00693 0.00000 0.00000 0.00000 -0.00801
|
|
85 10PX 0.00000 -0.98161 -0.66836 0.08590 0.00000
|
|
86 10PY 0.00000 0.31199 -2.38923 -0.40796 0.00000
|
|
87 10PZ -0.12109 0.00000 0.00000 0.00000 0.08463
|
|
88 11PX 0.00000 -0.61174 -0.27043 0.06195 0.00000
|
|
89 11PY 0.00000 0.35555 -0.87357 -0.06639 0.00000
|
|
90 11PZ -0.12270 0.00000 0.00000 0.00000 0.02763
|
|
91 12D 0 0.00000 0.00443 0.05207 0.04797 0.00000
|
|
92 12D+1 0.19019 0.00000 0.00000 0.00000 0.06832
|
|
93 12D-1 0.02269 0.00000 0.00000 0.00000 0.05433
|
|
94 12D+2 0.00000 0.02090 -0.06894 0.02972 0.00000
|
|
95 12D-2 0.00000 0.18627 0.05079 -0.04702 0.00000
|
|
96 13D 0 0.00000 -0.08966 0.52300 0.32357 0.00000
|
|
97 13D+1 1.07954 0.00000 0.00000 0.00000 0.27353
|
|
98 13D-1 0.03633 0.00000 0.00000 0.00000 0.52839
|
|
99 13D+2 0.00000 0.08111 0.19889 0.12928 0.00000
|
|
100 13D-2 0.00000 0.63353 0.10214 -0.14771 0.00000
|
|
101 14D 0 0.00000 0.01026 -0.00323 -0.30136 0.00000
|
|
102 14D+1 -1.03982 0.00000 0.00000 0.00000 0.04097
|
|
103 14D-1 -0.18768 0.00000 0.00000 0.00000 -0.28188
|
|
104 14D+2 0.00000 -0.09662 0.84277 -0.17205 0.00000
|
|
105 14D-2 0.00000 -1.48871 -0.50640 0.09933 0.00000
|
|
106 15F 0 0.00155 0.00000 0.00000 0.00000 -0.00147
|
|
107 15F+1 0.00000 -0.00610 -0.02140 0.00883 0.00000
|
|
108 15F-1 0.00000 0.00267 0.03165 0.01206 0.00000
|
|
109 15F+2 -0.00775 0.00000 0.00000 0.00000 0.00219
|
|
110 15F-2 0.00316 0.00000 0.00000 0.00000 0.03253
|
|
111 15F+3 0.00000 -0.03958 -0.01719 0.01175 0.00000
|
|
112 15F-3 0.00000 -0.02796 -0.00367 0.01987 0.00000
|
|
113 16F 0 0.00935 0.00000 0.00000 0.00000 -0.05558
|
|
114 16F+1 0.00000 0.05171 0.11393 -0.05475 0.00000
|
|
115 16F-1 0.00000 -0.07567 0.00788 -0.00616 0.00000
|
|
116 16F+2 0.04145 0.00000 0.00000 0.00000 -0.04905
|
|
117 16F-2 0.03625 0.00000 0.00000 0.00000 -0.26147
|
|
118 16F+3 0.00000 0.24732 0.09240 -0.01572 0.00000
|
|
119 16F-3 0.00000 0.10667 0.22937 -0.09263 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.04228 1.12583 1.14902 1.22040 1.23374
|
|
1 1 O 1S -0.02270 0.00000 -0.01088 0.00000 -0.02416
|
|
2 2S 0.12361 0.00000 -0.00400 0.00000 0.08357
|
|
3 3S 0.04166 0.00000 -0.02923 0.00000 0.01619
|
|
4 4S -0.43584 0.00000 2.26000 0.00000 0.38255
|
|
5 5S -0.21103 0.00000 3.89908 0.00000 0.70460
|
|
6 6PX 0.04395 0.00000 0.07491 0.00000 -0.00602
|
|
7 6PY -0.17995 0.00000 0.03043 0.00000 0.04471
|
|
8 6PZ 0.00000 -0.14763 0.00000 0.07456 0.00000
|
|
9 7PX 0.02823 0.00000 0.01989 0.00000 0.03833
|
|
10 7PY -0.15411 0.00000 0.13014 0.00000 0.18210
|
|
11 7PZ 0.00000 -0.55077 0.00000 0.28625 0.00000
|
|
12 8PX 0.59171 0.00000 -2.49968 0.00000 -0.65744
|
|
13 8PY -0.30080 0.00000 0.23588 0.00000 -0.96274
|
|
14 8PZ 0.00000 1.58101 0.00000 0.01091 0.00000
|
|
15 9PX -0.08357 0.00000 -0.29651 0.00000 -0.03109
|
|
16 9PY -0.17631 0.00000 -0.58155 0.00000 -0.35311
|
|
17 9PZ 0.00000 -0.21683 0.00000 0.01172 0.00000
|
|
18 10D 0 0.00165 0.00000 0.00070 0.00000 -0.00176
|
|
19 10D+1 0.00000 0.00615 0.00000 0.01019 0.00000
|
|
20 10D-1 0.00000 -0.01812 0.00000 0.00565 0.00000
|
|
21 10D+2 0.00865 0.00000 -0.01393 0.00000 0.00439
|
|
22 10D-2 0.00648 0.00000 0.01314 0.00000 0.00583
|
|
23 11D 0 0.04068 0.00000 -0.06663 0.00000 0.00692
|
|
24 11D+1 0.00000 -0.03928 0.00000 -0.03378 0.00000
|
|
25 11D-1 0.00000 0.09665 0.00000 -0.02899 0.00000
|
|
26 11D+2 0.06954 0.00000 0.15109 0.00000 -0.03225
|
|
27 11D-2 -0.03592 0.00000 -0.12224 0.00000 -0.01292
|
|
28 12D 0 -0.30479 0.00000 -0.64219 0.00000 -0.86000
|
|
29 12D+1 0.00000 -0.30580 0.00000 0.14215 0.00000
|
|
30 12D-1 0.00000 -0.94323 0.00000 0.58112 0.00000
|
|
31 12D+2 -1.34196 0.00000 -0.08452 0.00000 -0.00001
|
|
32 12D-2 0.06330 0.00000 0.42340 0.00000 0.27130
|
|
33 13F 0 0.00000 0.00083 0.00000 0.00076 0.00000
|
|
34 13F+1 0.00256 0.00000 0.00563 0.00000 -0.00956
|
|
35 13F-1 -0.01566 0.00000 0.00054 0.00000 -0.00181
|
|
36 13F+2 0.00000 0.00165 0.00000 -0.00089 0.00000
|
|
37 13F-2 0.00000 -0.00200 0.00000 0.00571 0.00000
|
|
38 13F+3 -0.00765 0.00000 -0.01499 0.00000 0.00167
|
|
39 13F-3 -0.02141 0.00000 0.00860 0.00000 -0.00546
|
|
40 14F 0 0.00000 -0.02541 0.00000 -0.00818 0.00000
|
|
41 14F+1 -0.02894 0.00000 0.03791 0.00000 0.06028
|
|
42 14F-1 0.09393 0.00000 -0.02652 0.00000 0.02727
|
|
43 14F+2 0.00000 0.06467 0.00000 -0.01015 0.00000
|
|
44 14F-2 0.00000 -0.00928 0.00000 -0.02844 0.00000
|
|
45 14F+3 0.07132 0.00000 -0.01491 0.00000 -0.02946
|
|
46 14F-3 0.15498 0.00000 -0.01220 0.00000 0.03207
|
|
47 2 H 1S 0.03370 0.00000 0.00647 0.00000 -0.01992
|
|
48 2S 0.98347 0.00000 -2.07668 0.00000 -1.02214
|
|
49 3S -1.02392 0.00000 -3.67389 0.00000 1.27273
|
|
50 4S -0.16447 0.00000 0.02766 0.00000 0.15086
|
|
51 5PX 0.00573 0.00000 -0.03392 0.00000 0.00131
|
|
52 5PY -0.01660 0.00000 0.00737 0.00000 -0.01140
|
|
53 5PZ 0.00000 0.01445 0.00000 0.01175 0.00000
|
|
54 6PX -0.15420 0.00000 -0.88585 0.00000 0.00172
|
|
55 6PY -0.21907 0.00000 0.23701 0.00000 0.21816
|
|
56 6PZ 0.00000 -0.46590 0.00000 -0.24691 0.00000
|
|
57 7PX -0.60853 0.00000 -0.83168 0.00000 0.72306
|
|
58 7PY -0.02147 0.00000 0.46575 0.00000 -0.37064
|
|
59 7PZ 0.00000 0.02032 0.00000 -0.11446 0.00000
|
|
60 8D 0 0.00434 0.00000 0.04062 0.00000 -0.00658
|
|
61 8D+1 0.00000 -0.04761 0.00000 0.01263 0.00000
|
|
62 8D-1 0.00000 0.01099 0.00000 0.00841 0.00000
|
|
63 8D+2 -0.00788 0.00000 -0.04129 0.00000 0.01696
|
|
64 8D-2 -0.02366 0.00000 0.03694 0.00000 0.01638
|
|
65 9D 0 0.22466 0.00000 -0.05347 0.00000 0.16909
|
|
66 9D+1 0.00000 0.14170 0.00000 -0.60616 0.00000
|
|
67 9D-1 0.00000 0.09452 0.00000 -0.23523 0.00000
|
|
68 9D+2 -0.33745 0.00000 0.01265 0.00000 0.01237
|
|
69 9D-2 0.01746 0.00000 -0.34336 0.00000 -0.38329
|
|
70 3 Cl 1S -0.01433 0.00000 -0.05020 0.00000 -0.00599
|
|
71 2S -0.06324 0.00000 -0.10896 0.00000 0.01050
|
|
72 3S -0.33022 0.00000 -0.99936 0.00000 -0.06760
|
|
73 4S 0.03087 0.00000 -0.07864 0.00000 0.03856
|
|
74 5S -1.18507 0.00000 0.99004 0.00000 -1.17766
|
|
75 6S 1.54123 0.00000 -1.32547 0.00000 -0.97722
|
|
76 7PX 0.00026 0.00000 -0.02164 0.00000 -0.00737
|
|
77 7PY 0.03581 0.00000 0.01238 0.00000 -0.00313
|
|
78 7PZ 0.00000 0.01607 0.00000 -0.01062 0.00000
|
|
79 8PX -0.04952 0.00000 0.24630 0.00000 0.08862
|
|
80 8PY -0.90121 0.00000 -0.55080 0.00000 -0.48675
|
|
81 8PZ 0.00000 -0.05128 0.00000 0.06351 0.00000
|
|
82 9PX 0.00473 0.00000 0.01165 0.00000 0.00245
|
|
83 9PY -0.00713 0.00000 0.03586 0.00000 0.05916
|
|
84 9PZ 0.00000 -0.01961 0.00000 0.01271 0.00000
|
|
85 10PX 0.08467 0.00000 0.03945 0.00000 0.27146
|
|
86 10PY 0.83605 0.00000 0.47777 0.00000 -0.82044
|
|
87 10PZ 0.00000 -0.84141 0.00000 0.27284 0.00000
|
|
88 11PX 0.00033 0.00000 -0.09743 0.00000 -0.00315
|
|
89 11PY 0.62758 0.00000 -0.36833 0.00000 -0.18332
|
|
90 11PZ 0.00000 0.21848 0.00000 -0.06029 0.00000
|
|
91 12D 0 0.13479 0.00000 -0.02583 0.00000 -0.00873
|
|
92 12D+1 0.00000 -0.00068 0.00000 -0.00754 0.00000
|
|
93 12D-1 0.00000 -0.08586 0.00000 0.02728 0.00000
|
|
94 12D+2 0.22122 0.00000 -0.02528 0.00000 -0.02366
|
|
95 12D-2 0.00729 0.00000 0.05781 0.00000 0.00900
|
|
96 13D 0 0.64365 0.00000 0.07625 0.00000 0.16993
|
|
97 13D+1 0.00000 0.03162 0.00000 -0.03851 0.00000
|
|
98 13D-1 0.00000 -0.67148 0.00000 0.25101 0.00000
|
|
99 13D+2 1.12045 0.00000 0.09406 0.00000 0.18440
|
|
100 13D-2 -0.00243 0.00000 0.57216 0.00000 0.20801
|
|
101 14D 0 -0.80429 0.00000 -0.15053 0.00000 0.12377
|
|
102 14D+1 0.00000 0.00065 0.00000 0.02442 0.00000
|
|
103 14D-1 0.00000 -0.17593 0.00000 0.02669 0.00000
|
|
104 14D+2 -1.36752 0.00000 -0.12134 0.00000 0.15206
|
|
105 14D-2 0.06407 0.00000 -0.24915 0.00000 0.04583
|
|
106 15F 0 0.00000 -0.04656 0.00000 -0.12946 0.00000
|
|
107 15F+1 -0.00719 0.00000 0.06645 0.00000 -0.14798
|
|
108 15F-1 0.05542 0.00000 -0.07711 0.00000 -0.05712
|
|
109 15F+2 0.00000 0.06469 0.00000 0.08460 0.00000
|
|
110 15F-2 0.00000 -0.00872 0.00000 0.04713 0.00000
|
|
111 15F+3 -0.00609 0.00000 -0.02972 0.00000 0.03650
|
|
112 15F-3 0.06484 0.00000 -0.01633 0.00000 0.03461
|
|
113 16F 0 0.00000 0.25871 0.00000 0.81529 0.00000
|
|
114 16F+1 0.04088 0.00000 -0.42599 0.00000 0.92511
|
|
115 16F-1 -0.22815 0.00000 0.53698 0.00000 0.49673
|
|
116 16F+2 0.00000 -0.38854 0.00000 -0.52494 0.00000
|
|
117 16F-2 0.00000 0.05799 0.00000 -0.29709 0.00000
|
|
118 16F+3 0.01250 0.00000 0.10457 0.00000 -0.25460
|
|
119 16F-3 -0.22824 0.00000 0.11018 0.00000 -0.09041
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 1.30831 1.34344 1.41096 1.41698 1.51113
|
|
1 1 O 1S 0.01614 -0.00577 -0.01484 0.00000 0.00000
|
|
2 2S -0.07664 0.01992 0.08829 0.00000 0.00000
|
|
3 3S -0.00092 0.01327 0.06954 0.00000 0.00000
|
|
4 4S -1.86551 -1.39390 -3.28477 0.00000 0.00000
|
|
5 5S -0.88977 1.12093 -1.18329 0.00000 0.00000
|
|
6 6PX -0.03759 0.00507 -0.00913 0.00000 0.00000
|
|
7 6PY -0.03433 0.05909 0.11079 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.01175 0.04742
|
|
9 7PX 0.01696 0.15941 0.32809 0.00000 0.00000
|
|
10 7PY -0.15117 0.21573 0.58824 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.04850 0.33683
|
|
12 8PX 1.56085 2.48582 7.65333 0.00000 0.00000
|
|
13 8PY -1.02426 -0.38134 -7.55421 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.14659 -0.49773
|
|
15 9PX 0.33340 0.27684 1.46953 0.00000 0.00000
|
|
16 9PY -0.35522 -0.50566 -1.41356 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.05388 -0.05481
|
|
18 10D 0 -0.01270 -0.00008 -0.00221 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00750 0.01277
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00722 -0.01191
|
|
21 10D+2 -0.00971 0.01639 0.04536 0.00000 0.00000
|
|
22 10D-2 -0.03031 0.00676 -0.01280 0.00000 0.00000
|
|
23 11D 0 0.10575 0.00267 0.10662 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.03295 0.00510
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.01801 -0.09386
|
|
26 11D+2 0.00460 -0.10643 -0.30146 0.00000 0.00000
|
|
27 11D-2 0.09843 -0.03095 0.15825 0.00000 0.00000
|
|
28 12D 0 -0.28381 0.12562 0.32358 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.67722 -1.05514
|
|
30 12D-1 0.00000 0.00000 0.00000 0.85731 1.83627
|
|
31 12D+2 -0.94977 -2.22627 -3.70558 0.00000 0.00000
|
|
32 12D-2 0.02931 -0.64467 0.42679 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00168 -0.00516
|
|
34 13F+1 -0.00803 -0.00253 -0.00315 0.00000 0.00000
|
|
35 13F-1 0.00191 0.00134 -0.01807 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00265 -0.02594
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00584 0.00636
|
|
38 13F+3 -0.00758 -0.01668 0.01129 0.00000 0.00000
|
|
39 13F-3 0.01440 -0.01469 -0.02951 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.01058 0.01768
|
|
41 14F+1 0.01266 -0.03017 -0.13783 0.00000 0.00000
|
|
42 14F-1 -0.02922 -0.00232 0.20862 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00300 0.22246
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.05255 -0.06259
|
|
45 14F+3 0.10933 0.21147 0.09881 0.00000 0.00000
|
|
46 14F-3 -0.13043 0.14099 0.13092 0.00000 0.00000
|
|
47 2 H 1S 0.04119 -0.00154 0.09364 0.00000 0.00000
|
|
48 2S 2.57347 3.26172 8.40773 0.00000 0.00000
|
|
49 3S -0.05249 0.19234 9.48444 0.00000 0.00000
|
|
50 4S 0.05906 0.12567 0.60182 0.00000 0.00000
|
|
51 5PX 0.01564 0.03054 0.05870 0.00000 0.00000
|
|
52 5PY 0.01241 0.03048 -0.02914 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.01847 0.03834
|
|
54 6PX 0.64856 0.25615 2.17333 0.00000 0.00000
|
|
55 6PY 0.02931 -1.46531 -0.54218 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 -0.30277 -1.41887
|
|
57 7PX -0.15399 -0.01040 1.70047 0.00000 0.00000
|
|
58 7PY 1.27248 -0.29152 -1.17715 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.21246 -0.90853
|
|
60 8D 0 -0.03367 -0.02800 -0.06870 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 -0.00778 -0.02324
|
|
62 8D-1 0.00000 0.00000 0.00000 0.04104 -0.00439
|
|
63 8D+2 0.00349 -0.02112 0.10919 0.00000 0.00000
|
|
64 8D-2 -0.01918 -0.03635 -0.05144 0.00000 0.00000
|
|
65 9D 0 0.70658 0.49124 0.25749 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.01658 -0.89149
|
|
67 9D-1 0.00000 0.00000 0.00000 -0.99241 0.13707
|
|
68 9D+2 0.94960 0.14075 -0.69650 0.00000 0.00000
|
|
69 9D-2 0.68970 -1.17090 0.29040 0.00000 0.00000
|
|
70 3 Cl 1S -0.03679 -0.02010 0.04300 0.00000 0.00000
|
|
71 2S -0.13425 -0.04286 0.17903 0.00000 0.00000
|
|
72 3S -0.85106 -0.39869 1.07249 0.00000 0.00000
|
|
73 4S -0.13236 -0.00687 0.32637 0.00000 0.00000
|
|
74 5S 1.32323 -1.18997 -7.61655 0.00000 0.00000
|
|
75 6S 0.26364 -1.02691 -4.19512 0.00000 0.00000
|
|
76 7PX 0.04025 0.00350 0.03360 0.00000 0.00000
|
|
77 7PY -0.00300 -0.00235 -0.02669 0.00000 0.00000
|
|
78 7PZ 0.00000 0.00000 0.00000 -0.01552 -0.00793
|
|
79 8PX -0.09290 -0.02270 -0.31374 0.00000 0.00000
|
|
80 8PY -0.18449 -0.68410 -1.42389 0.00000 0.00000
|
|
81 8PZ 0.00000 0.00000 0.00000 0.14854 -0.01729
|
|
82 9PX -0.06706 -0.00374 -0.03853 0.00000 0.00000
|
|
83 9PY -0.00354 0.05635 0.17059 0.00000 0.00000
|
|
84 9PZ 0.00000 0.00000 0.00000 0.01973 0.00199
|
|
85 10PX -0.75535 -0.65025 0.28264 0.00000 0.00000
|
|
86 10PY 0.86017 -0.82913 -6.21629 0.00000 0.00000
|
|
87 10PZ 0.00000 0.00000 0.00000 0.06453 1.69874
|
|
88 11PX 0.01096 -0.00227 0.04114 0.00000 0.00000
|
|
89 11PY 0.03982 -0.19763 -0.58125 0.00000 0.00000
|
|
90 11PZ 0.00000 0.00000 0.00000 -0.04742 0.02276
|
|
91 12D 0 -0.01662 0.00309 -0.02781 0.00000 0.00000
|
|
92 12D+1 0.00000 0.00000 0.00000 0.01082 0.00566
|
|
93 12D-1 0.00000 0.00000 0.00000 0.01956 0.04262
|
|
94 12D+2 0.01452 -0.02299 -0.03222 0.00000 0.00000
|
|
95 12D-2 -0.08698 -0.00544 -0.04375 0.00000 0.00000
|
|
96 13D 0 -0.19496 0.16640 0.39183 0.00000 0.00000
|
|
97 13D+1 0.00000 0.00000 0.00000 -0.05033 0.03885
|
|
98 13D-1 0.00000 0.00000 0.00000 0.22336 0.37142
|
|
99 13D+2 -0.00205 0.22647 0.92843 0.00000 0.00000
|
|
100 13D-2 -0.60603 -0.17362 -0.49633 0.00000 0.00000
|
|
101 14D 0 -0.01855 -0.15821 1.13935 0.00000 0.00000
|
|
102 14D+1 0.00000 0.00000 0.00000 0.50944 0.01932
|
|
103 14D-1 0.00000 0.00000 0.00000 -0.11343 1.41409
|
|
104 14D+2 -0.14095 0.51365 1.54010 0.00000 0.00000
|
|
105 14D-2 0.07947 -0.31824 0.33239 0.00000 0.00000
|
|
106 15F 0 0.00000 0.00000 0.00000 -0.03381 0.09841
|
|
107 15F+1 0.00986 -0.01712 0.03617 0.00000 0.00000
|
|
108 15F-1 -0.05820 0.07649 0.01024 0.00000 0.00000
|
|
109 15F+2 0.00000 0.00000 0.00000 0.01765 0.10937
|
|
110 15F-2 0.00000 0.00000 0.00000 -0.16602 -0.00768
|
|
111 15F+3 0.04043 0.02379 -0.04700 0.00000 0.00000
|
|
112 15F-3 -0.01732 -0.09607 0.08236 0.00000 0.00000
|
|
113 16F 0 0.00000 0.00000 0.00000 0.24465 -1.02167
|
|
114 16F+1 -0.12296 0.13004 -0.23123 0.00000 0.00000
|
|
115 16F-1 0.29548 -0.42160 0.44322 0.00000 0.00000
|
|
116 16F+2 0.00000 0.00000 0.00000 -0.11831 -1.16502
|
|
117 16F-2 0.00000 0.00000 0.00000 1.25134 0.09133
|
|
118 16F+3 -0.46249 -0.18608 0.37219 0.00000 0.00000
|
|
119 16F-3 -0.08757 0.97524 0.16831 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 1.53490 1.56194 1.68501 1.77893 1.90436
|
|
1 1 O 1S 0.00000 -0.02017 0.02106 -0.02733 -0.01488
|
|
2 2S 0.00000 0.15531 -0.10658 -0.02764 -0.38484
|
|
3 3S 0.00000 0.02945 -0.02701 -0.04169 -0.13219
|
|
4 4S 0.00000 1.74827 -0.86974 6.14681 10.13600
|
|
5 5S 0.00000 -1.36216 -1.57776 3.32402 9.32815
|
|
6 6PX 0.00000 -0.02215 -0.00673 -0.02091 -0.15480
|
|
7 6PY 0.00000 -0.02143 0.13454 -0.06969 0.05954
|
|
8 6PZ 0.05336 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.00426 -0.06510 -0.31638 -1.24398
|
|
10 7PY 0.00000 0.06492 0.63676 -0.33924 0.52302
|
|
11 7PZ 0.06704 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -2.67024 -1.85275 -3.33472 -1.17138
|
|
13 8PY 0.00000 -4.06771 2.49257 2.56553 -3.62424
|
|
14 8PZ 4.38810 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.16634 -0.40611 -0.55591 -0.99458
|
|
16 9PY 0.00000 -0.26668 1.04681 0.39917 -1.24056
|
|
17 9PZ 0.73004 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.01106 -0.00396 0.01438 0.00913
|
|
19 10D+1 0.02834 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.00346 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00069 -0.00607 0.01550 0.00603
|
|
22 10D-2 0.00000 -0.01338 0.00721 0.01994 0.00089
|
|
23 11D 0 0.00000 -0.03736 -0.01492 -0.08127 0.28617
|
|
24 11D+1 -0.00751 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.07361 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.02334 0.09763 0.09251 0.05619
|
|
27 11D-2 0.00000 -0.11050 -0.02376 -0.04730 -0.04186
|
|
28 12D 0 0.00000 0.16434 -0.14715 -0.25041 -0.86871
|
|
29 12D+1 -2.01169 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.58000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.32478 0.09381 1.15181 -1.09455
|
|
32 12D-2 0.00000 3.63955 0.01361 -1.07688 -0.17635
|
|
33 13F 0 0.01429 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00367 0.00360 0.00483 0.00731
|
|
35 13F-1 0.00000 -0.00922 0.00748 -0.01452 0.00284
|
|
36 13F+2 -0.00780 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00853 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.01027 -0.01507 -0.01284 -0.01379
|
|
39 13F-3 0.00000 0.00736 -0.00389 -0.01636 0.00888
|
|
40 14F 0 -0.18543 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.04872 0.02205 0.04804 -0.06128
|
|
42 14F-1 0.00000 0.11374 -0.08324 0.08081 -0.05077
|
|
43 14F+2 0.12775 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.12111 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00668 0.10919 0.07576 0.10171
|
|
46 14F-3 0.00000 -0.08800 0.03425 0.27481 -0.04646
|
|
47 2 H 1S 0.00000 0.04093 0.00614 0.01660 -0.19499
|
|
48 2S 0.00000 -1.03617 -1.76193 -4.48900 -2.29014
|
|
49 3S 0.00000 4.29500 0.32341 -1.33154 -7.63541
|
|
50 4S 0.00000 0.18741 -0.17522 0.08970 -0.09982
|
|
51 5PX 0.00000 -0.01399 -0.00521 -0.01421 0.09213
|
|
52 5PY 0.00000 -0.08128 0.03732 0.04786 -0.03748
|
|
53 5PZ 0.09367 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.13217 -0.72192 -1.62664 -3.26878
|
|
55 6PY 0.00000 2.48898 -1.05773 -1.66852 0.99109
|
|
56 6PZ -2.88025 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 1.25026 -0.20748 -0.72574 -2.13958
|
|
58 7PY 0.00000 -0.36437 -1.54202 -1.85133 0.67321
|
|
59 7PZ -1.59879 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.04030 0.03266 0.04175 0.09389
|
|
61 8D+1 -0.06304 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.01922 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.04832 -0.01032 -0.05159 -0.11376
|
|
64 8D-2 0.00000 0.04780 0.00689 -0.03313 0.05674
|
|
65 9D 0 0.00000 -0.47676 -0.26589 -0.37075 0.75350
|
|
66 9D+1 -1.55876 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.38420 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 -0.40635 -0.83156 -0.93865 -0.74374
|
|
69 9D-2 0.00000 0.84969 -0.75469 -0.66550 0.55738
|
|
70 3 Cl 1S 0.00000 0.02756 -0.01953 0.05949 0.02157
|
|
71 2S 0.00000 0.12827 -0.07819 0.15403 0.11808
|
|
72 3S 0.00000 0.71371 -0.47477 1.31118 0.60719
|
|
73 4S 0.00000 0.19467 -0.08511 0.29991 0.22579
|
|
74 5S 0.00000 -3.21960 1.26588 -1.50179 -4.55513
|
|
75 6S 0.00000 -1.08625 1.76803 -2.62833 -3.60153
|
|
76 7PX 0.00000 -0.01871 -0.02487 -0.02153 0.01897
|
|
77 7PY 0.00000 0.00907 -0.01356 -0.00378 0.05393
|
|
78 7PZ 0.01648 0.00000 0.00000 0.00000 0.00000
|
|
79 8PX 0.00000 0.14179 -0.16905 -0.27507 0.10517
|
|
80 8PY 0.00000 -0.50272 -0.17874 0.89516 -0.74230
|
|
81 8PZ -0.02401 0.00000 0.00000 0.00000 0.00000
|
|
82 9PX 0.00000 0.00677 0.05587 0.06007 -0.04965
|
|
83 9PY 0.00000 0.04235 0.02687 -0.01999 -0.07990
|
|
84 9PZ -0.02412 0.00000 0.00000 0.00000 0.00000
|
|
85 10PX 0.00000 2.98032 1.57789 1.37655 -0.59642
|
|
86 10PY 0.00000 -2.52327 2.04988 -3.05919 -3.96080
|
|
87 10PZ -0.99027 0.00000 0.00000 0.00000 0.00000
|
|
88 11PX 0.00000 0.03184 0.13693 0.27974 0.17354
|
|
89 11PY 0.00000 -0.05626 0.28893 -0.60510 -0.58574
|
|
90 11PZ -0.05491 0.00000 0.00000 0.00000 0.00000
|
|
91 12D 0 0.00000 -0.03882 -0.03632 0.12216 -0.02432
|
|
92 12D+1 0.00513 0.00000 0.00000 0.00000 0.00000
|
|
93 12D-1 -0.04293 0.00000 0.00000 0.00000 0.00000
|
|
94 12D+2 0.00000 0.00367 -0.11603 0.12044 0.03462
|
|
95 12D-2 0.00000 0.03660 0.10839 0.13312 -0.07640
|
|
96 13D 0 0.00000 0.26450 -0.08368 0.01178 0.37208
|
|
97 13D+1 0.07989 0.00000 0.00000 0.00000 0.00000
|
|
98 13D-1 -0.31759 0.00000 0.00000 0.00000 0.00000
|
|
99 13D+2 0.00000 0.42079 -0.20484 0.00745 0.66721
|
|
100 13D-2 0.00000 0.74406 0.26350 0.07993 -0.04171
|
|
101 14D 0 0.00000 0.39972 -0.46649 1.10849 0.58313
|
|
102 14D+1 0.00178 0.00000 0.00000 0.00000 0.00000
|
|
103 14D-1 -0.76948 0.00000 0.00000 0.00000 0.00000
|
|
104 14D+2 0.00000 0.60139 -1.19669 1.07735 1.09455
|
|
105 14D-2 0.00000 2.04828 1.11457 1.07591 -0.33535
|
|
106 15F 0 -0.04278 0.00000 0.00000 0.00000 0.00000
|
|
107 15F+1 0.00000 0.02403 0.03608 0.03640 -0.01934
|
|
108 15F-1 0.00000 0.03725 0.06825 -0.08945 0.06754
|
|
109 15F+2 -0.09803 0.00000 0.00000 0.00000 0.00000
|
|
110 15F-2 0.00300 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00000 0.10166 0.10694 0.10078 -0.04208
|
|
112 15F-3 0.00000 -0.03117 0.14780 -0.03081 0.00736
|
|
113 16F 0 0.37562 0.00000 0.00000 0.00000 0.00000
|
|
114 16F+1 0.00000 -0.38441 -0.29013 -0.31054 0.05614
|
|
115 16F-1 0.00000 -0.03467 -0.61119 1.00867 0.08562
|
|
116 16F+2 0.88792 0.00000 0.00000 0.00000 0.00000
|
|
117 16F-2 0.04489 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 0.00000 -1.39116 -0.95239 -0.81607 0.22889
|
|
119 16F-3 0.00000 0.36486 -1.20311 0.40409 0.34205
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 2.09100 2.20146 2.26120 2.28872 2.33778
|
|
1 1 O 1S -0.01839 0.00000 0.00000 -0.00428 -0.00413
|
|
2 2S 0.97723 0.00000 0.00000 -0.02381 0.07948
|
|
3 3S 0.36405 0.00000 0.00000 -0.01667 0.02083
|
|
4 4S -2.64866 0.00000 0.00000 -0.99788 0.31813
|
|
5 5S -2.16064 0.00000 0.00000 -0.16578 -0.48187
|
|
6 6PX -0.12377 0.00000 0.00000 0.02678 -0.03733
|
|
7 6PY -0.00454 0.00000 0.00000 0.01798 0.03506
|
|
8 6PZ 0.00000 0.00122 -0.01938 0.00000 0.00000
|
|
9 7PX 0.05526 0.00000 0.00000 -0.09809 -0.10142
|
|
10 7PY -0.14178 0.00000 0.00000 0.15927 0.09890
|
|
11 7PZ 0.00000 -0.04133 -0.01029 0.00000 0.00000
|
|
12 8PX 2.41440 0.00000 0.00000 -0.70142 0.13504
|
|
13 8PY 0.70432 0.00000 0.00000 1.35574 -0.10112
|
|
14 8PZ 0.00000 -0.26525 0.16479 0.00000 0.00000
|
|
15 9PX 0.19252 0.00000 0.00000 -0.12196 -0.13727
|
|
16 9PY 0.65766 0.00000 0.00000 0.01284 0.00027
|
|
17 9PZ 0.00000 0.26309 0.23594 0.00000 0.00000
|
|
18 10D 0 0.00996 0.00000 0.00000 0.01132 0.00423
|
|
19 10D+1 0.00000 -0.00133 0.00971 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00253 -0.00379 0.00000 0.00000
|
|
21 10D+2 -0.01123 0.00000 0.00000 0.00855 0.01018
|
|
22 10D-2 0.00881 0.00000 0.00000 0.01219 -0.00491
|
|
23 11D 0 -0.03462 0.00000 0.00000 0.64907 0.24895
|
|
24 11D+1 0.00000 0.35167 0.81464 0.00000 0.00000
|
|
25 11D-1 0.00000 1.05180 -0.28611 0.00000 0.00000
|
|
26 11D+2 -0.63146 0.00000 0.00000 0.54045 -0.01099
|
|
27 11D-2 0.29505 0.00000 0.00000 -0.04918 -0.80465
|
|
28 12D 0 0.45285 0.00000 0.00000 -0.79628 -0.46899
|
|
29 12D+1 0.00000 -0.03445 -0.78619 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.62050 0.24766 0.00000 0.00000
|
|
31 12D+2 -0.48599 0.00000 0.00000 -0.42484 -0.34426
|
|
32 12D-2 -0.23003 0.00000 0.00000 -0.88572 0.55194
|
|
33 13F 0 0.00000 0.00735 0.06279 0.00000 0.00000
|
|
34 13F+1 -0.09637 0.00000 0.00000 0.01691 -0.00318
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.01146 -0.08236
|
|
36 13F+2 0.00000 0.02090 -0.04673 0.00000 0.00000
|
|
37 13F-2 0.00000 0.03436 0.02917 0.00000 0.00000
|
|
38 13F+3 0.07369 0.00000 0.00000 0.01332 -0.01126
|
|
39 13F-3 -0.05424 0.00000 0.00000 -0.06980 0.02167
|
|
40 14F 0 0.00000 0.02383 -0.66469 0.00000 0.00000
|
|
41 14F+1 0.48063 0.00000 0.00000 -0.07412 -0.02160
|
|
42 14F-1 0.13281 0.00000 0.00000 0.01603 0.83925
|
|
43 14F+2 0.00000 -0.11755 0.47314 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.39633 -0.37250 0.00000 0.00000
|
|
45 14F+3 -0.19817 0.00000 0.00000 -0.19414 -0.03936
|
|
46 14F-3 0.27292 0.00000 0.00000 0.90806 -0.13882
|
|
47 2 H 1S -0.16729 0.00000 0.00000 0.16226 -0.02721
|
|
48 2S 2.86359 0.00000 0.00000 -1.75192 -0.21460
|
|
49 3S -0.81186 0.00000 0.00000 -0.85113 0.22441
|
|
50 4S -0.22216 0.00000 0.00000 -0.10334 -0.00887
|
|
51 5PX 0.16169 0.00000 0.00000 -0.08673 0.03658
|
|
52 5PY -0.02913 0.00000 0.00000 -0.02444 0.03153
|
|
53 5PZ 0.00000 -0.00463 -0.08557 0.00000 0.00000
|
|
54 6PX -0.10308 0.00000 0.00000 -0.27890 -0.40753
|
|
55 6PY -0.27555 0.00000 0.00000 -0.52469 -0.03599
|
|
56 6PZ 0.00000 0.16320 -0.27868 0.00000 0.00000
|
|
57 7PX -0.80427 0.00000 0.00000 -0.05867 0.01406
|
|
58 7PY 0.34489 0.00000 0.00000 0.02967 -0.32966
|
|
59 7PZ 0.00000 -0.03495 -0.23943 0.00000 0.00000
|
|
60 8D 0 -0.13403 0.00000 0.00000 0.03484 0.03430
|
|
61 8D+1 0.00000 0.01189 -0.10066 0.00000 0.00000
|
|
62 8D-1 0.00000 0.04134 0.00860 0.00000 0.00000
|
|
63 8D+2 0.19815 0.00000 0.00000 -0.01474 -0.00120
|
|
64 8D-2 -0.10201 0.00000 0.00000 -0.09069 0.03965
|
|
65 9D 0 0.76073 0.00000 0.00000 -0.08847 -0.04304
|
|
66 9D+1 0.00000 0.06874 0.30415 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.11363 -0.18905 0.00000 0.00000
|
|
68 9D+2 -0.67709 0.00000 0.00000 0.13884 -0.39923
|
|
69 9D-2 0.31568 0.00000 0.00000 -0.13698 -0.33072
|
|
70 3 Cl 1S -0.02555 0.00000 0.00000 -0.03710 -0.01329
|
|
71 2S -0.07921 0.00000 0.00000 -0.19261 -0.03435
|
|
72 3S -0.58883 0.00000 0.00000 -1.00160 -0.29110
|
|
73 4S -0.12190 0.00000 0.00000 -0.15807 -0.01193
|
|
74 5S 1.59642 0.00000 0.00000 1.32821 -0.61387
|
|
75 6S 2.09650 0.00000 0.00000 1.36348 0.56134
|
|
76 7PX 0.02444 0.00000 0.00000 0.03951 0.06540
|
|
77 7PY -0.05126 0.00000 0.00000 -0.24530 -0.01293
|
|
78 7PZ 0.00000 -0.10545 0.05192 0.00000 0.00000
|
|
79 8PX -0.08383 0.00000 0.00000 0.02210 0.22672
|
|
80 8PY -0.42197 0.00000 0.00000 -1.19945 -0.63344
|
|
81 8PZ 0.00000 -0.33669 0.15853 0.00000 0.00000
|
|
82 9PX -0.05420 0.00000 0.00000 -0.10039 -0.18590
|
|
83 9PY 0.16828 0.00000 0.00000 0.64134 0.05355
|
|
84 9PZ 0.00000 0.29575 -0.14549 0.00000 0.00000
|
|
85 10PX -0.39876 0.00000 0.00000 -0.48240 0.21501
|
|
86 10PY 2.01201 0.00000 0.00000 2.60953 0.30118
|
|
87 10PZ 0.00000 0.00697 -0.12084 0.00000 0.00000
|
|
88 11PX -0.05728 0.00000 0.00000 0.02377 0.05961
|
|
89 11PY 0.34672 0.00000 0.00000 0.15775 0.20706
|
|
90 11PZ 0.00000 -0.13341 -0.02731 0.00000 0.00000
|
|
91 12D 0 -0.07571 0.00000 0.00000 -0.19487 0.17181
|
|
92 12D+1 0.00000 -0.12968 -0.10025 0.00000 0.00000
|
|
93 12D-1 0.00000 0.35967 -0.16295 0.00000 0.00000
|
|
94 12D+2 -0.12655 0.00000 0.00000 0.02636 -0.40493
|
|
95 12D-2 0.01987 0.00000 0.00000 -0.01539 -0.20085
|
|
96 13D 0 0.05989 0.00000 0.00000 0.03312 0.07700
|
|
97 13D+1 0.00000 0.04966 0.06228 0.00000 0.00000
|
|
98 13D-1 0.00000 -0.19184 0.07246 0.00000 0.00000
|
|
99 13D+2 0.17151 0.00000 0.00000 -0.14883 0.54887
|
|
100 13D-2 -0.21804 0.00000 0.00000 -0.19193 0.14840
|
|
101 14D 0 -0.37855 0.00000 0.00000 -0.64457 -0.01737
|
|
102 14D+1 0.00000 -0.05443 0.05138 0.00000 0.00000
|
|
103 14D-1 0.00000 0.02008 -0.09133 0.00000 0.00000
|
|
104 14D+2 -0.68843 0.00000 0.00000 -0.96329 -0.53313
|
|
105 14D-2 -0.18233 0.00000 0.00000 -0.27610 0.07617
|
|
106 15F 0 0.00000 0.13960 -0.06009 0.00000 0.00000
|
|
107 15F+1 0.00903 0.00000 0.00000 0.00875 -0.04205
|
|
108 15F-1 -0.00068 0.00000 0.00000 0.17511 -0.02323
|
|
109 15F+2 0.00000 0.17967 -0.06009 0.00000 0.00000
|
|
110 15F-2 0.00000 0.06364 0.09732 0.00000 0.00000
|
|
111 15F+3 0.02609 0.00000 0.00000 0.00236 -0.19698
|
|
112 15F-3 -0.02522 0.00000 0.00000 0.08419 0.11223
|
|
113 16F 0 0.00000 -0.27275 0.19060 0.00000 0.00000
|
|
114 16F+1 -0.10239 0.00000 0.00000 0.05877 0.07694
|
|
115 16F-1 -0.03967 0.00000 0.00000 -0.50286 0.22452
|
|
116 16F+2 0.00000 -0.35239 0.08873 0.00000 0.00000
|
|
117 16F-2 0.00000 -0.21058 -0.09894 0.00000 0.00000
|
|
118 16F+3 0.09791 0.00000 0.00000 0.16780 0.29180
|
|
119 16F-3 -0.01868 0.00000 0.00000 -0.28615 -0.33251
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 2.37673 2.38244 2.44084 2.48044 2.50667
|
|
1 1 O 1S 0.00000 -0.00541 0.00530 0.00000 0.00079
|
|
2 2S 0.00000 -0.00852 0.62669 0.00000 0.49172
|
|
3 3S 0.00000 -0.09151 0.23799 0.00000 0.18780
|
|
4 4S 0.00000 8.37834 -0.90865 0.00000 0.81338
|
|
5 5S 0.00000 4.76631 -0.71670 0.00000 -0.66370
|
|
6 6PX 0.00000 -0.13883 -0.08208 0.00000 -0.10038
|
|
7 6PY 0.00000 0.00313 -0.01547 0.00000 0.01869
|
|
8 6PZ -0.00466 0.00000 0.00000 0.07032 0.00000
|
|
9 7PX 0.00000 -1.10716 -0.23040 0.00000 -0.46076
|
|
10 7PY 0.00000 0.22089 0.02448 0.00000 0.30964
|
|
11 7PZ -0.03674 0.00000 0.00000 0.11909 0.00000
|
|
12 8PX 0.00000 -2.20148 0.38812 0.00000 -1.69864
|
|
13 8PY 0.00000 -2.24760 3.08944 0.00000 0.74539
|
|
14 8PZ 0.45265 0.00000 0.00000 -1.23057 0.00000
|
|
15 9PX 0.00000 -0.14312 -0.06593 0.00000 -0.02264
|
|
16 9PY 0.00000 -0.61746 0.66038 0.00000 0.58610
|
|
17 9PZ 0.12847 0.00000 0.00000 -0.17217 0.00000
|
|
18 10D 0 0.00000 0.00941 -0.00820 0.00000 -0.00413
|
|
19 10D+1 0.00546 0.00000 0.00000 0.00379 0.00000
|
|
20 10D-1 0.00209 0.00000 0.00000 -0.00207 0.00000
|
|
21 10D+2 0.00000 0.01751 -0.01893 0.00000 -0.00371
|
|
22 10D-2 0.00000 0.00740 -0.00008 0.00000 -0.00284
|
|
23 11D 0 0.00000 -1.00937 -0.19408 0.00000 -0.23149
|
|
24 11D+1 0.15708 0.00000 0.00000 0.09787 0.00000
|
|
25 11D-1 0.46694 0.00000 0.00000 -0.15220 0.00000
|
|
26 11D+2 0.00000 0.53196 0.14011 0.00000 0.85474
|
|
27 11D-2 0.00000 0.03717 -0.48972 0.00000 0.05957
|
|
28 12D 0 0.00000 0.08344 0.81298 0.00000 0.14329
|
|
29 12D+1 -0.58717 0.00000 0.00000 -0.14650 0.00000
|
|
30 12D-1 -0.78087 0.00000 0.00000 1.13113 0.00000
|
|
31 12D+2 0.00000 -0.74799 0.73274 0.00000 -0.32682
|
|
32 12D-2 0.00000 -0.16475 -0.66339 0.00000 1.08418
|
|
33 13F 0 0.05291 0.00000 0.00000 -0.06071 0.00000
|
|
34 13F+1 0.00000 0.09894 0.04429 0.00000 -0.00823
|
|
35 13F-1 0.00000 -0.02838 0.03921 0.00000 -0.02664
|
|
36 13F+2 -0.01808 0.00000 0.00000 -0.08217 0.00000
|
|
37 13F-2 -0.09781 0.00000 0.00000 -0.00628 0.00000
|
|
38 13F+3 0.00000 -0.03060 0.03561 0.00000 -0.05477
|
|
39 13F-3 0.00000 -0.00365 -0.00095 0.00000 0.00225
|
|
40 14F 0 -0.47223 0.00000 0.00000 0.60377 0.00000
|
|
41 14F+1 0.00000 -0.62191 -0.47154 0.00000 0.18044
|
|
42 14F-1 0.00000 0.34209 -0.47018 0.00000 0.15288
|
|
43 14F+2 0.23566 0.00000 0.00000 0.94670 0.00000
|
|
44 14F-2 0.96438 0.00000 0.00000 0.05849 0.00000
|
|
45 14F+3 0.00000 -0.01198 -0.52968 0.00000 0.55364
|
|
46 14F-3 0.00000 0.44663 -0.18189 0.00000 -0.18639
|
|
47 2 H 1S 0.00000 0.11002 0.01538 0.00000 -0.05481
|
|
48 2S 0.00000 -4.06645 -0.71903 0.00000 -1.49257
|
|
49 3S 0.00000 -4.27643 -2.24100 0.00000 -2.39198
|
|
50 4S 0.00000 -0.12472 -0.18546 0.00000 -0.35274
|
|
51 5PX 0.00000 -0.05353 0.02630 0.00000 0.03393
|
|
52 5PY 0.00000 -0.02222 0.01780 0.00000 -0.02647
|
|
53 5PZ -0.01610 0.00000 0.00000 -0.01830 0.00000
|
|
54 6PX 0.00000 -2.93557 -0.84634 0.00000 -1.51150
|
|
55 6PY 0.00000 0.90239 -0.34549 0.00000 1.00238
|
|
56 6PZ -0.36351 0.00000 0.00000 -0.06071 0.00000
|
|
57 7PX 0.00000 -1.60618 -0.91181 0.00000 -1.07401
|
|
58 7PY 0.00000 0.51820 0.20335 0.00000 0.52375
|
|
59 7PZ -0.08320 0.00000 0.00000 -0.04898 0.00000
|
|
60 8D 0 0.00000 0.08347 -0.01425 0.00000 0.03728
|
|
61 8D+1 -0.00875 0.00000 0.00000 -0.04284 0.00000
|
|
62 8D-1 0.01879 0.00000 0.00000 0.00224 0.00000
|
|
63 8D+2 0.00000 -0.18655 0.03718 0.00000 -0.06529
|
|
64 8D-2 0.00000 0.04677 0.03601 0.00000 0.01472
|
|
65 9D 0 0.00000 0.13479 -0.02689 0.00000 0.41911
|
|
66 9D+1 0.06351 0.00000 0.00000 0.08629 0.00000
|
|
67 9D-1 0.48653 0.00000 0.00000 0.08897 0.00000
|
|
68 9D+2 0.00000 -0.56000 -0.50633 0.00000 -0.24363
|
|
69 9D-2 0.00000 0.61080 -0.16145 0.00000 0.41733
|
|
70 3 Cl 1S 0.00000 -0.00603 0.00120 0.00000 -0.02293
|
|
71 2S 0.00000 0.02482 -0.02325 0.00000 -0.08162
|
|
72 3S 0.00000 -0.03437 -0.04530 0.00000 -0.59318
|
|
73 4S 0.00000 0.13955 -0.13180 0.00000 -0.24222
|
|
74 5S 0.00000 -2.59232 2.96371 0.00000 1.80295
|
|
75 6S 0.00000 -1.64095 1.46139 0.00000 2.09162
|
|
76 7PX 0.00000 0.04345 0.21857 0.00000 -0.23821
|
|
77 7PY 0.00000 0.05671 -0.12338 0.00000 -0.22758
|
|
78 7PZ 0.02523 0.00000 0.00000 -0.38161 0.00000
|
|
79 8PX 0.00000 0.10623 0.49513 0.00000 -0.51109
|
|
80 8PY 0.00000 -0.94855 0.54992 0.00000 -0.70988
|
|
81 8PZ -0.04029 0.00000 0.00000 -0.84680 0.00000
|
|
82 9PX 0.00000 -0.11930 -0.61373 0.00000 0.68336
|
|
83 9PY 0.00000 -0.09007 0.31131 0.00000 0.60625
|
|
84 9PZ -0.06821 0.00000 0.00000 1.08685 0.00000
|
|
85 10PX 0.00000 -0.18551 -0.96237 0.00000 0.91891
|
|
86 10PY 0.00000 -2.00731 2.37587 0.00000 2.69042
|
|
87 10PZ -0.28386 0.00000 0.00000 1.56063 0.00000
|
|
88 11PX 0.00000 -0.00591 0.07513 0.00000 -0.27106
|
|
89 11PY 0.00000 -0.22081 0.04023 0.00000 0.17620
|
|
90 11PZ 0.01088 0.00000 0.00000 -0.19077 0.00000
|
|
91 12D 0 0.00000 -0.21975 0.26630 0.00000 0.56849
|
|
92 12D+1 0.50312 0.00000 0.00000 0.16191 0.00000
|
|
93 12D-1 0.08311 0.00000 0.00000 0.01786 0.00000
|
|
94 12D+2 0.00000 -0.43952 0.49430 0.00000 0.26568
|
|
95 12D-2 0.00000 0.00620 -0.12479 0.00000 -0.30094
|
|
96 13D 0 0.00000 0.63831 -0.64129 0.00000 -0.83254
|
|
97 13D+1 -0.33848 0.00000 0.00000 -0.15114 0.00000
|
|
98 13D-1 -0.20393 0.00000 0.00000 0.78088 0.00000
|
|
99 13D+2 0.00000 1.21880 -1.11138 0.00000 -0.69752
|
|
100 13D-2 0.00000 -0.09391 -0.36990 0.00000 0.82091
|
|
101 14D 0 0.00000 0.09522 -0.20708 0.00000 -0.20893
|
|
102 14D+1 0.25571 0.00000 0.00000 0.06377 0.00000
|
|
103 14D-1 -0.06775 0.00000 0.00000 0.54082 0.00000
|
|
104 14D+2 0.00000 0.22679 -0.21246 0.00000 -0.57205
|
|
105 14D-2 0.00000 0.00613 -0.43936 0.00000 0.16500
|
|
106 15F 0 0.03326 0.00000 0.00000 0.06152 0.00000
|
|
107 15F+1 0.00000 -0.04951 -0.06190 0.00000 -0.00252
|
|
108 15F-1 0.00000 0.04431 -0.05679 0.00000 0.01011
|
|
109 15F+2 0.09600 0.00000 0.00000 0.10642 0.00000
|
|
110 15F-2 -0.14427 0.00000 0.00000 -0.01234 0.00000
|
|
111 15F+3 0.00000 -0.03979 -0.21391 0.00000 0.05572
|
|
112 15F-3 0.00000 0.06447 -0.07835 0.00000 0.11890
|
|
113 16F 0 -0.05325 0.00000 0.00000 -0.41748 0.00000
|
|
114 16F+1 0.00000 0.06193 0.17181 0.00000 -0.09165
|
|
115 16F-1 0.00000 0.15653 -0.22154 0.00000 -0.30262
|
|
116 16F+2 -0.06321 0.00000 0.00000 -0.53526 0.00000
|
|
117 16F-2 0.41613 0.00000 0.00000 0.01597 0.00000
|
|
118 16F+3 0.00000 0.06256 0.61393 0.00000 -0.40578
|
|
119 16F-3 0.00000 0.25215 -0.11850 0.00000 -0.43283
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 2.53057 2.54683 2.55287 2.59660 2.61678
|
|
1 1 O 1S -0.00939 -0.00114 0.00000 0.00000 -0.00389
|
|
2 2S 0.73031 0.06458 0.00000 0.00000 0.01713
|
|
3 3S 0.43551 0.09388 0.00000 0.00000 0.01776
|
|
4 4S -11.78941 -5.39434 0.00000 0.00000 -1.28439
|
|
5 5S -4.69338 -1.99691 0.00000 0.00000 -1.19494
|
|
6 6PX 0.04359 0.04844 0.00000 0.00000 0.03371
|
|
7 6PY 0.06786 0.00722 0.00000 0.00000 -0.00803
|
|
8 6PZ 0.00000 0.00000 -0.00668 -0.02406 0.00000
|
|
9 7PX 1.21046 0.63649 0.00000 0.00000 0.32808
|
|
10 7PY -0.14694 -0.10822 0.00000 0.00000 -0.22521
|
|
11 7PZ 0.00000 0.00000 -0.00673 0.00260 0.00000
|
|
12 8PX 8.62932 4.30233 0.00000 0.00000 0.64797
|
|
13 8PY -2.02458 -1.69214 0.00000 0.00000 1.08023
|
|
14 8PZ 0.00000 0.00000 -0.06177 -0.00307 0.00000
|
|
15 9PX 0.51809 0.53866 0.00000 0.00000 0.34468
|
|
16 9PY 0.12155 -0.20477 0.00000 0.00000 0.15950
|
|
17 9PZ 0.00000 0.00000 0.18448 0.29158 0.00000
|
|
18 10D 0 -0.01505 -0.00404 0.00000 0.00000 0.00142
|
|
19 10D+1 0.00000 0.00000 0.00005 0.00016 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00123 -0.01087 0.00000
|
|
21 10D+2 0.01358 0.00442 0.00000 0.00000 0.00491
|
|
22 10D-2 -0.01452 -0.00121 0.00000 0.00000 -0.00864
|
|
23 11D 0 0.72236 0.44190 0.00000 0.00000 0.08522
|
|
24 11D+1 0.00000 0.00000 0.09110 -0.13063 0.00000
|
|
25 11D-1 0.00000 0.00000 0.05836 0.41228 0.00000
|
|
26 11D+2 -0.91298 -0.50908 0.00000 0.00000 -0.52761
|
|
27 11D-2 0.59531 0.56483 0.00000 0.00000 -0.00987
|
|
28 12D 0 1.43579 0.57180 0.00000 0.00000 0.38390
|
|
29 12D+1 0.00000 0.00000 -0.26332 -0.04243 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.08759 -0.01705 0.00000
|
|
31 12D+2 -2.72400 -1.22572 0.00000 0.00000 0.22780
|
|
32 12D-2 1.01162 0.03757 0.00000 0.00000 -0.35480
|
|
33 13F 0 0.00000 0.00000 -0.00012 0.01715 0.00000
|
|
34 13F+1 -0.00149 0.00019 0.00000 0.00000 0.00501
|
|
35 13F-1 -0.01780 0.02148 0.00000 0.00000 0.04484
|
|
36 13F+2 0.00000 0.00000 -0.01173 0.01581 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.05748 0.00201 0.00000
|
|
38 13F+3 0.02919 0.04671 0.00000 0.00000 0.00123
|
|
39 13F-3 -0.04133 -0.03295 0.00000 0.00000 -0.02318
|
|
40 14F 0 0.00000 0.00000 0.02558 -0.12710 0.00000
|
|
41 14F+1 -0.86435 -0.38141 0.00000 0.00000 -0.17667
|
|
42 14F-1 0.36363 -0.15381 0.00000 0.00000 -0.39264
|
|
43 14F+2 0.00000 0.00000 0.13200 -0.09276 0.00000
|
|
44 14F-2 0.00000 0.00000 0.61967 -0.04547 0.00000
|
|
45 14F+3 0.71742 0.02429 0.00000 0.00000 0.12183
|
|
46 14F-3 -0.27205 0.09304 0.00000 0.00000 0.31225
|
|
47 2 H 1S -0.44161 -0.18391 0.00000 0.00000 0.07709
|
|
48 2S 13.97446 6.54302 0.00000 0.00000 1.05793
|
|
49 3S 4.26458 2.85013 0.00000 0.00000 1.91360
|
|
50 4S 0.15613 0.17600 0.00000 0.00000 0.11612
|
|
51 5PX 0.31723 0.10829 0.00000 0.00000 0.01777
|
|
52 5PY -0.07030 -0.02454 0.00000 0.00000 -0.00686
|
|
53 5PZ 0.00000 0.00000 0.00579 0.00002 0.00000
|
|
54 6PX 3.37463 2.09712 0.00000 0.00000 0.66633
|
|
55 6PY -0.93444 -0.32265 0.00000 0.00000 -1.30876
|
|
56 6PZ 0.00000 0.00000 0.05696 -0.20399 0.00000
|
|
57 7PX 0.71470 0.53505 0.00000 0.00000 0.41093
|
|
58 7PY -0.07308 0.13127 0.00000 0.00000 -0.67945
|
|
59 7PZ 0.00000 0.00000 -0.28188 -0.09698 0.00000
|
|
60 8D 0 -0.12551 -0.07673 0.00000 0.00000 0.00427
|
|
61 8D+1 0.00000 0.00000 0.00476 0.00361 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.00397 0.00233 0.00000
|
|
63 8D+2 0.25652 0.09925 0.00000 0.00000 0.09606
|
|
64 8D-2 -0.12233 -0.09074 0.00000 0.00000 -0.03732
|
|
65 9D 0 0.14715 0.03198 0.00000 0.00000 -0.32802
|
|
66 9D+1 0.00000 0.00000 0.04591 -0.16769 0.00000
|
|
67 9D-1 0.00000 0.00000 0.23378 0.00776 0.00000
|
|
68 9D+2 -0.34668 0.20237 0.00000 0.00000 -0.29317
|
|
69 9D-2 0.20100 0.28379 0.00000 0.00000 -0.44907
|
|
70 3 Cl 1S -0.00794 -0.00161 0.00000 0.00000 0.01700
|
|
71 2S -0.05976 -0.00750 0.00000 0.00000 -0.00002
|
|
72 3S -0.25134 -0.04472 0.00000 0.00000 0.34377
|
|
73 4S -0.07377 -0.02289 0.00000 0.00000 0.18656
|
|
74 5S -0.18310 -0.41168 0.00000 0.00000 -0.14445
|
|
75 6S 1.20638 -0.16998 0.00000 0.00000 -0.35481
|
|
76 7PX 0.02822 0.13663 0.00000 0.00000 -0.24842
|
|
77 7PY -0.04750 0.00495 0.00000 0.00000 0.07970
|
|
78 7PZ 0.00000 0.00000 -0.02919 -0.22367 0.00000
|
|
79 8PX -0.00831 0.29733 0.00000 0.00000 -0.93047
|
|
80 8PY -0.25774 -0.04917 0.00000 0.00000 0.57711
|
|
81 8PZ 0.00000 0.00000 -0.08947 -0.80457 0.00000
|
|
82 9PX -0.09564 -0.40489 0.00000 0.00000 0.75924
|
|
83 9PY 0.11723 -0.01977 0.00000 0.00000 -0.21344
|
|
84 9PZ 0.00000 0.00000 0.08352 0.68432 0.00000
|
|
85 10PX -0.00589 -0.60107 0.00000 0.00000 0.85756
|
|
86 10PY 0.44062 -0.41937 0.00000 0.00000 -0.84086
|
|
87 10PZ 0.00000 0.00000 0.13324 0.51273 0.00000
|
|
88 11PX 0.01795 0.06360 0.00000 0.00000 -0.24773
|
|
89 11PY 0.35080 0.01076 0.00000 0.00000 0.02494
|
|
90 11PZ 0.00000 0.00000 -0.04762 -0.31050 0.00000
|
|
91 12D 0 -0.35248 0.95362 0.00000 0.00000 -0.01675
|
|
92 12D+1 0.00000 0.00000 -1.18644 -0.01763 0.00000
|
|
93 12D-1 0.00000 0.00000 0.01339 -1.18779 0.00000
|
|
94 12D+2 0.28954 -0.54326 0.00000 0.00000 -0.28685
|
|
95 12D-2 -0.07033 0.16727 0.00000 0.00000 -1.02468
|
|
96 13D 0 0.27067 -1.10199 0.00000 0.00000 0.00951
|
|
97 13D+1 0.00000 0.00000 1.38067 0.01558 0.00000
|
|
98 13D-1 0.00000 0.00000 0.04522 1.35814 0.00000
|
|
99 13D+2 -0.43177 0.62335 0.00000 0.00000 0.40689
|
|
100 13D-2 0.10213 -0.38661 0.00000 0.00000 1.21500
|
|
101 14D 0 -0.27336 0.50407 0.00000 0.00000 0.21314
|
|
102 14D+1 0.00000 0.00000 -0.55024 -0.01571 0.00000
|
|
103 14D-1 0.00000 0.00000 0.07674 -0.53215 0.00000
|
|
104 14D+2 -0.01269 -0.08837 0.00000 0.00000 0.10954
|
|
105 14D-2 0.04413 -0.08004 0.00000 0.00000 -0.27585
|
|
106 15F 0 0.00000 0.00000 -0.01320 0.04194 0.00000
|
|
107 15F+1 -0.02953 -0.00706 0.00000 0.00000 -0.02542
|
|
108 15F-1 -0.07043 0.05260 0.00000 0.00000 0.04321
|
|
109 15F+2 0.00000 0.00000 0.04750 0.04358 0.00000
|
|
110 15F-2 0.00000 0.00000 -0.14492 0.00241 0.00000
|
|
111 15F+3 0.19553 0.15668 0.00000 0.00000 -0.03768
|
|
112 15F-3 0.05824 -0.02953 0.00000 0.00000 -0.17354
|
|
113 16F 0 0.00000 0.00000 -0.07193 -0.15289 0.00000
|
|
114 16F+1 -0.09981 -0.02412 0.00000 0.00000 -0.07633
|
|
115 16F-1 -0.01464 -0.13680 0.00000 0.00000 0.05342
|
|
116 16F+2 0.00000 0.00000 -0.07041 -0.19903 0.00000
|
|
117 16F-2 0.00000 0.00000 0.29622 -0.00818 0.00000
|
|
118 16F+3 -0.30700 -0.05053 0.00000 0.00000 -0.21025
|
|
119 16F-3 -0.18453 0.12178 0.00000 0.00000 0.31018
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 2.74694 2.77491 2.92171 2.99207 3.01486
|
|
1 1 O 1S 0.00000 -0.01525 0.00000 -0.00211 0.04081
|
|
2 2S 0.00000 0.34027 0.00000 0.17856 -0.54210
|
|
3 3S 0.00000 0.14032 0.00000 0.11695 -0.30457
|
|
4 4S 0.00000 0.46269 0.00000 -3.67760 3.85772
|
|
5 5S 0.00000 -0.09534 0.00000 -1.56987 2.32364
|
|
6 6PX 0.00000 -0.03062 0.00000 0.00947 -0.00887
|
|
7 6PY 0.00000 0.00912 0.00000 0.02437 0.14793
|
|
8 6PZ -0.11933 0.00000 -0.04261 0.00000 0.00000
|
|
9 7PX 0.00000 -0.04194 0.00000 0.14519 -0.27329
|
|
10 7PY 0.00000 -0.09959 0.00000 0.00696 0.33719
|
|
11 7PZ -0.08473 0.00000 -0.10148 0.00000 0.00000
|
|
12 8PX 0.00000 0.39097 0.00000 5.18645 -0.32631
|
|
13 8PY 0.00000 3.57992 0.00000 -1.09211 -2.29068
|
|
14 8PZ -3.31714 0.00000 2.31962 0.00000 0.00000
|
|
15 9PX 0.00000 -0.24079 0.00000 0.38520 0.08903
|
|
16 9PY 0.00000 0.55576 0.00000 0.12231 -0.60176
|
|
17 9PZ -0.23312 0.00000 0.20594 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00277 0.00000 0.00011 -0.02356
|
|
19 10D+1 -0.00748 0.00000 -0.00126 0.00000 0.00000
|
|
20 10D-1 0.00401 0.00000 0.00185 0.00000 0.00000
|
|
21 10D+2 0.00000 0.02142 0.00000 -0.01099 -0.04114
|
|
22 10D-2 0.00000 0.00909 0.00000 0.00403 0.00206
|
|
23 11D 0 0.00000 -0.13174 0.00000 0.24892 -0.19014
|
|
24 11D+1 1.24538 0.00000 -0.16597 0.00000 0.00000
|
|
25 11D-1 -0.26053 0.00000 -0.23893 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.23996 0.00000 -0.37942 -0.23665
|
|
27 11D-2 0.00000 -1.05568 0.00000 -0.10237 -0.19719
|
|
28 12D 0 0.00000 0.38801 0.00000 0.36501 -0.54075
|
|
29 12D+1 1.47555 0.00000 -0.27598 0.00000 0.00000
|
|
30 12D-1 -0.31515 0.00000 -1.44739 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.62977 0.00000 -1.33794 -1.10637
|
|
32 12D-2 0.00000 -0.90095 0.00000 -1.33314 -0.13917
|
|
33 13F 0 -0.06543 0.00000 0.04744 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00953 0.00000 0.01796 0.02563
|
|
35 13F-1 0.00000 0.05598 0.00000 -0.00709 -0.05332
|
|
36 13F+2 0.05347 0.00000 0.02718 0.00000 0.00000
|
|
37 13F-2 -0.03666 0.00000 0.00583 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.07053 0.00000 0.05715 -0.02281
|
|
39 13F-3 0.00000 -0.02051 0.00000 0.00078 -0.03386
|
|
40 14F 0 0.98170 0.00000 -0.77402 0.00000 0.00000
|
|
41 14F+1 0.00000 0.01459 0.00000 -0.51037 -0.05820
|
|
42 14F-1 0.00000 -0.68086 0.00000 0.05781 0.48410
|
|
43 14F+2 -1.05288 0.00000 -0.57465 0.00000 0.00000
|
|
44 14F-2 0.52229 0.00000 -0.01386 0.00000 0.00000
|
|
45 14F+3 0.00000 1.10565 0.00000 -0.55661 0.25375
|
|
46 14F-3 0.00000 0.71521 0.00000 -0.00905 0.79157
|
|
47 2 H 1S 0.00000 -0.07999 0.00000 -0.01390 0.11435
|
|
48 2S 0.00000 0.19137 0.00000 4.83905 -0.95333
|
|
49 3S 0.00000 -1.72498 0.00000 1.98687 0.39898
|
|
50 4S 0.00000 -0.09819 0.00000 0.06560 0.12396
|
|
51 5PX 0.00000 0.06456 0.00000 0.01568 -0.08443
|
|
52 5PY 0.00000 0.00836 0.00000 0.05470 0.05977
|
|
53 5PZ -0.01734 0.00000 -0.00582 0.00000 0.00000
|
|
54 6PX 0.00000 -1.15457 0.00000 1.10196 -0.63541
|
|
55 6PY 0.00000 -2.74958 0.00000 -0.54575 -0.52661
|
|
56 6PZ 3.44446 0.00000 -0.54157 0.00000 0.00000
|
|
57 7PX 0.00000 -0.85227 0.00000 0.30250 0.06396
|
|
58 7PY 0.00000 -0.79856 0.00000 -0.27791 -0.29533
|
|
59 7PZ 1.19895 0.00000 -0.17680 0.00000 0.00000
|
|
60 8D 0 0.00000 -0.00764 0.00000 -0.03331 0.00712
|
|
61 8D+1 0.14330 0.00000 0.01795 0.00000 0.00000
|
|
62 8D-1 -0.02224 0.00000 0.00724 0.00000 0.00000
|
|
63 8D+2 0.00000 -0.06850 0.00000 0.08323 -0.12657
|
|
64 8D-2 0.00000 -0.12475 0.00000 -0.09638 -0.01534
|
|
65 9D 0 0.00000 0.27167 0.00000 0.24296 0.03086
|
|
66 9D+1 1.41778 0.00000 -0.19751 0.00000 0.00000
|
|
67 9D-1 -0.31754 0.00000 0.13269 0.00000 0.00000
|
|
68 9D+2 0.00000 -0.53625 0.00000 0.05918 -0.13813
|
|
69 9D-2 0.00000 -1.12720 0.00000 0.08088 -0.24026
|
|
70 3 Cl 1S 0.00000 0.00475 0.00000 -0.00426 -0.01426
|
|
71 2S 0.00000 -0.03777 0.00000 0.00840 0.13078
|
|
72 3S 0.00000 0.03921 0.00000 -0.07437 -0.06134
|
|
73 4S 0.00000 0.06599 0.00000 -0.05531 -0.05017
|
|
74 5S 0.00000 0.79620 0.00000 -0.54132 -3.06062
|
|
75 6S 0.00000 0.71973 0.00000 0.10027 -1.95097
|
|
76 7PX 0.00000 0.00228 0.00000 -0.44689 0.01352
|
|
77 7PY 0.00000 -0.02164 0.00000 0.00454 -0.02098
|
|
78 7PZ -0.04098 0.00000 -0.42929 0.00000 0.00000
|
|
79 8PX 0.00000 0.13601 0.00000 -2.05681 0.07501
|
|
80 8PY 0.00000 0.21454 0.00000 -0.17125 -1.48971
|
|
81 8PZ -0.16018 0.00000 -1.91486 0.00000 0.00000
|
|
82 9PX 0.00000 -0.03212 0.00000 1.48655 -0.04984
|
|
83 9PY 0.00000 0.07116 0.00000 -0.01469 0.14820
|
|
84 9PZ 0.13515 0.00000 1.42491 0.00000 0.00000
|
|
85 10PX 0.00000 -0.01797 0.00000 -0.66982 0.15114
|
|
86 10PY 0.00000 0.53903 0.00000 -0.34878 -2.14986
|
|
87 10PZ 0.13863 0.00000 -0.61707 0.00000 0.00000
|
|
88 11PX 0.00000 0.14422 0.00000 -0.05268 0.02402
|
|
89 11PY 0.00000 0.14260 0.00000 0.03890 -0.42775
|
|
90 11PZ -0.06350 0.00000 -0.14004 0.00000 0.00000
|
|
91 12D 0 0.00000 -0.06631 0.00000 0.10080 0.31054
|
|
92 12D+1 0.13220 0.00000 -0.01580 0.00000 0.00000
|
|
93 12D-1 -0.08548 0.00000 0.51267 0.00000 0.00000
|
|
94 12D+2 0.00000 -0.30871 0.00000 0.03794 0.54984
|
|
95 12D-2 0.00000 0.37815 0.00000 0.70639 -0.00476
|
|
96 13D 0 0.00000 -0.03241 0.00000 -0.14294 0.09963
|
|
97 13D+1 -0.17208 0.00000 0.03217 0.00000 0.00000
|
|
98 13D-1 0.05561 0.00000 -1.51843 0.00000 0.00000
|
|
99 13D+2 0.00000 0.39996 0.00000 0.02354 0.18314
|
|
100 13D-2 0.00000 -0.20099 0.00000 -1.83438 0.09151
|
|
101 14D 0 0.00000 -0.11602 0.00000 0.12045 0.47298
|
|
102 14D+1 0.11742 0.00000 -0.01907 0.00000 0.00000
|
|
103 14D-1 -0.00693 0.00000 -0.60658 0.00000 0.00000
|
|
104 14D+2 0.00000 -0.18327 0.00000 0.12446 0.81977
|
|
105 14D-2 0.00000 0.18122 0.00000 -0.46485 0.12504
|
|
106 15F 0 -0.06957 0.00000 -0.46044 0.00000 0.00000
|
|
107 15F+1 0.00000 0.00367 0.00000 -0.46798 0.11525
|
|
108 15F-1 0.00000 0.18303 0.00000 0.06801 -0.12908
|
|
109 15F+2 -0.22547 0.00000 -0.45466 0.00000 0.00000
|
|
110 15F-2 -0.01590 0.00000 -0.10479 0.00000 0.00000
|
|
111 15F+3 0.00000 0.00912 0.00000 -0.29287 0.08007
|
|
112 15F-3 0.00000 -0.19017 0.00000 -0.07651 -0.78446
|
|
113 16F 0 0.04895 0.00000 0.88947 0.00000 0.00000
|
|
114 16F+1 0.00000 -0.04331 0.00000 0.51294 -0.08985
|
|
115 16F-1 0.00000 -0.17179 0.00000 -0.07156 0.25776
|
|
116 16F+2 0.20023 0.00000 1.06991 0.00000 0.00000
|
|
117 16F-2 0.03296 0.00000 0.07094 0.00000 0.00000
|
|
118 16F+3 0.00000 -0.09466 0.00000 1.14038 -0.15519
|
|
119 16F-3 0.00000 0.42113 0.00000 0.08219 0.74614
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 3.05670 3.07291 3.12950 3.13528 3.30442
|
|
1 1 O 1S 0.00000 -0.01032 -0.00781 0.00000 0.00455
|
|
2 2S 0.00000 0.22186 0.12822 0.00000 0.29017
|
|
3 3S 0.00000 0.14245 0.08383 0.00000 0.09654
|
|
4 4S 0.00000 -2.81502 -1.72776 0.00000 1.80430
|
|
5 5S 0.00000 -1.27334 -1.17011 0.00000 0.28629
|
|
6 6PX 0.00000 0.00664 0.03205 0.00000 0.01482
|
|
7 6PY 0.00000 -0.00004 -0.03310 0.00000 0.02762
|
|
8 6PZ 0.00923 0.00000 0.00000 -0.02247 0.00000
|
|
9 7PX 0.00000 0.16622 -0.02020 0.00000 -0.17270
|
|
10 7PY 0.00000 -0.02658 0.11255 0.00000 -0.33351
|
|
11 7PZ -0.01617 0.00000 0.00000 -0.00936 0.00000
|
|
12 8PX 0.00000 2.92418 -0.53273 0.00000 -0.55759
|
|
13 8PY 0.00000 -0.67152 0.59753 0.00000 -1.56452
|
|
14 8PZ 0.46204 0.00000 0.00000 0.27268 0.00000
|
|
15 9PX 0.00000 0.28066 -0.14871 0.00000 0.09629
|
|
16 9PY 0.00000 0.09297 0.20386 0.00000 -0.30859
|
|
17 9PZ 0.11162 0.00000 0.00000 0.10461 0.00000
|
|
18 10D 0 0.00000 0.00108 -0.00931 0.00000 0.00673
|
|
19 10D+1 0.00320 0.00000 0.00000 -0.01320 0.00000
|
|
20 10D-1 -0.00022 0.00000 0.00000 0.00266 0.00000
|
|
21 10D+2 0.00000 -0.00030 0.01325 0.00000 0.01494
|
|
22 10D-2 0.00000 0.00283 -0.00384 0.00000 -0.01114
|
|
23 11D 0 0.00000 0.13930 -0.02738 0.00000 0.08014
|
|
24 11D+1 -0.05037 0.00000 0.00000 -0.04702 0.00000
|
|
25 11D-1 0.00596 0.00000 0.00000 0.04082 0.00000
|
|
26 11D+2 0.00000 -0.19336 0.14631 0.00000 0.33005
|
|
27 11D-2 0.00000 0.11260 0.09361 0.00000 0.11748
|
|
28 12D 0 0.00000 0.54056 0.24209 0.00000 0.22294
|
|
29 12D+1 -0.31137 0.00000 0.00000 0.18539 0.00000
|
|
30 12D-1 -0.06172 0.00000 0.00000 -0.43843 0.00000
|
|
31 12D+2 0.00000 -0.79409 0.34419 0.00000 0.44751
|
|
32 12D-2 0.00000 -0.15771 0.56785 0.00000 0.99077
|
|
33 13F 0 0.00960 0.00000 0.00000 0.00319 0.00000
|
|
34 13F+1 0.00000 0.00134 -0.00007 0.00000 0.01669
|
|
35 13F-1 0.00000 -0.00152 -0.02549 0.00000 0.03490
|
|
36 13F+2 -0.00568 0.00000 0.00000 -0.00257 0.00000
|
|
37 13F-2 0.00632 0.00000 0.00000 -0.01679 0.00000
|
|
38 13F+3 0.00000 0.02360 0.01418 0.00000 0.04177
|
|
39 13F-3 0.00000 0.00068 0.00338 0.00000 0.08366
|
|
40 14F 0 -0.09900 0.00000 0.00000 -0.01733 0.00000
|
|
41 14F+1 0.00000 -0.25861 0.02326 0.00000 -0.10051
|
|
42 14F-1 0.00000 0.02559 0.13145 0.00000 -0.14680
|
|
43 14F+2 0.06196 0.00000 0.00000 -0.03268 0.00000
|
|
44 14F-2 -0.01473 0.00000 0.00000 0.19919 0.00000
|
|
45 14F+3 0.00000 -0.10441 -0.15255 0.00000 -0.42459
|
|
46 14F-3 0.00000 -0.11970 -0.25461 0.00000 -0.97845
|
|
47 2 H 1S 0.00000 -0.04549 0.00829 0.00000 0.25582
|
|
48 2S 0.00000 3.61368 -0.22539 0.00000 -0.62826
|
|
49 3S 0.00000 1.12092 -0.51122 0.00000 0.65995
|
|
50 4S 0.00000 0.01414 -0.14385 0.00000 0.15973
|
|
51 5PX 0.00000 0.02676 0.03549 0.00000 -0.00158
|
|
52 5PY 0.00000 0.01094 -0.02810 0.00000 0.02394
|
|
53 5PZ -0.03126 0.00000 0.00000 0.02385 0.00000
|
|
54 6PX 0.00000 0.77909 0.06569 0.00000 -0.11554
|
|
55 6PY 0.00000 -0.13791 0.78766 0.00000 1.48862
|
|
56 6PZ -0.34521 0.00000 0.00000 0.01993 0.00000
|
|
57 7PX 0.00000 -0.02449 0.07947 0.00000 0.09537
|
|
58 7PY 0.00000 0.00565 0.44237 0.00000 0.35562
|
|
59 7PZ -0.23924 0.00000 0.00000 -0.16258 0.00000
|
|
60 8D 0 0.00000 -0.03570 -0.00604 0.00000 0.05171
|
|
61 8D+1 0.01010 0.00000 0.00000 0.03339 0.00000
|
|
62 8D-1 0.00067 0.00000 0.00000 -0.04720 0.00000
|
|
63 8D+2 0.00000 0.07330 -0.03169 0.00000 0.09738
|
|
64 8D-2 0.00000 -0.05520 0.02103 0.00000 -0.00558
|
|
65 9D 0 0.00000 0.08041 -0.02776 0.00000 0.01635
|
|
66 9D+1 -0.12337 0.00000 0.00000 -0.01937 0.00000
|
|
67 9D-1 0.08254 0.00000 0.00000 0.39564 0.00000
|
|
68 9D+2 0.00000 -0.11067 0.16171 0.00000 -0.01114
|
|
69 9D-2 0.00000 0.23846 0.12364 0.00000 0.57441
|
|
70 3 Cl 1S 0.00000 -0.00063 -0.01360 0.00000 0.03388
|
|
71 2S 0.00000 -0.01896 0.04387 0.00000 -0.20096
|
|
72 3S 0.00000 -0.04358 -0.23679 0.00000 0.42764
|
|
73 4S 0.00000 -0.01247 -0.27865 0.00000 0.57551
|
|
74 5S 0.00000 0.02842 1.49979 0.00000 -0.84689
|
|
75 6S 0.00000 0.25258 1.57513 0.00000 -1.25867
|
|
76 7PX 0.00000 -0.12133 0.05225 0.00000 -0.03461
|
|
77 7PY 0.00000 0.01054 0.07186 0.00000 -0.15906
|
|
78 7PZ -0.02054 0.00000 0.00000 -0.04206 0.00000
|
|
79 8PX 0.00000 -0.60521 0.26578 0.00000 -0.16768
|
|
80 8PY 0.00000 0.08716 0.37581 0.00000 0.12818
|
|
81 8PZ -0.09532 0.00000 0.00000 -0.22125 0.00000
|
|
82 9PX 0.00000 0.40734 -0.17048 0.00000 0.12267
|
|
83 9PY 0.00000 -0.04494 -0.26116 0.00000 0.51053
|
|
84 9PZ 0.06808 0.00000 0.00000 0.14046 0.00000
|
|
85 10PX 0.00000 -0.19139 -0.03171 0.00000 0.44169
|
|
86 10PY 0.00000 -0.00408 1.81015 0.00000 -1.64638
|
|
87 10PZ -0.03382 0.00000 0.00000 -0.06911 0.00000
|
|
88 11PX 0.00000 -0.02585 -0.04699 0.00000 -0.00411
|
|
89 11PY 0.00000 0.07062 0.31077 0.00000 -0.18574
|
|
90 11PZ -0.01476 0.00000 0.00000 -0.01618 0.00000
|
|
91 12D 0 0.00000 0.02370 -0.00055 0.00000 -0.27398
|
|
92 12D+1 -0.02151 0.00000 0.00000 -0.06498 0.00000
|
|
93 12D-1 0.03695 0.00000 0.00000 0.06162 0.00000
|
|
94 12D+2 0.00000 -0.03128 0.14405 0.00000 -0.47675
|
|
95 12D-2 0.00000 0.18203 -0.09168 0.00000 0.05225
|
|
96 13D 0 0.00000 -0.09922 -0.11043 0.00000 0.26162
|
|
97 13D+1 0.04075 0.00000 0.00000 0.12024 0.00000
|
|
98 13D-1 -0.08915 0.00000 0.00000 -0.17355 0.00000
|
|
99 13D+2 0.00000 -0.01873 -0.47472 0.00000 0.37116
|
|
100 13D-2 0.00000 -0.52680 0.19130 0.00000 -0.16716
|
|
101 14D 0 0.00000 0.02302 -0.53676 0.00000 0.36789
|
|
102 14D+1 -0.00677 0.00000 0.00000 -0.22057 0.00000
|
|
103 14D-1 -0.01672 0.00000 0.00000 -0.03457 0.00000
|
|
104 14D+2 0.00000 -0.01300 -0.52819 0.00000 0.63694
|
|
105 14D-2 0.00000 -0.10883 -0.04744 0.00000 0.41310
|
|
106 15F 0 1.04918 0.00000 0.00000 0.25022 0.00000
|
|
107 15F+1 0.00000 1.24184 -0.16203 0.00000 0.16074
|
|
108 15F-1 0.00000 0.22335 1.32573 0.00000 -0.35657
|
|
109 15F+2 -0.80658 0.00000 0.00000 -0.31237 0.00000
|
|
110 15F-2 -0.39095 0.00000 0.00000 1.36024 0.00000
|
|
111 15F+3 0.00000 -0.43286 0.20252 0.00000 0.69575
|
|
112 15F-3 0.00000 -0.03195 -0.31523 0.00000 -0.92013
|
|
113 16F 0 -0.61283 0.00000 0.00000 -0.14402 0.00000
|
|
114 16F+1 0.00000 -0.71641 0.11370 0.00000 -0.08664
|
|
115 16F-1 0.00000 -0.18542 -1.09115 0.00000 0.46795
|
|
116 16F+2 0.52316 0.00000 0.00000 0.27838 0.00000
|
|
117 16F-2 0.26785 0.00000 0.00000 -0.94300 0.00000
|
|
118 16F+3 0.00000 0.52209 -0.17108 0.00000 -0.45822
|
|
119 16F-3 0.00000 -0.01190 -0.06563 0.00000 0.81740
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 3.34630 3.35786 3.69649 3.73606 4.12312
|
|
1 1 O 1S 0.01199 0.00000 0.00913 0.01608 0.00000
|
|
2 2S -0.05889 0.00000 0.71555 -0.48640 0.00000
|
|
3 3S -0.03827 0.00000 0.42452 -0.27171 0.00000
|
|
4 4S -1.02965 0.00000 -5.36860 2.51071 0.00000
|
|
5 5S 1.53627 0.00000 -2.29763 3.15518 0.00000
|
|
6 6PX -0.04394 0.00000 0.05102 -0.16048 0.00000
|
|
7 6PY 0.02407 0.00000 0.49627 -0.18991 0.00000
|
|
8 6PZ 0.00000 0.09434 0.00000 0.00000 0.10463
|
|
9 7PX 0.34687 0.00000 0.27971 0.08457 0.00000
|
|
10 7PY -0.22150 0.00000 -0.74799 0.26897 0.00000
|
|
11 7PZ 0.00000 -0.23338 0.00000 0.00000 -0.14829
|
|
12 8PX 2.02584 0.00000 -1.47026 -0.19099 0.00000
|
|
13 8PY -2.10038 0.00000 7.37542 -2.20443 0.00000
|
|
14 8PZ 0.00000 -0.21095 0.00000 0.00000 -0.14417
|
|
15 9PX 0.09267 0.00000 -0.42965 -0.44768 0.00000
|
|
16 9PY -0.73159 0.00000 1.11168 -0.40411 0.00000
|
|
17 9PZ 0.00000 -0.15736 0.00000 0.00000 -0.02445
|
|
18 10D 0 -0.00661 0.00000 -0.02840 -0.03308 0.00000
|
|
19 10D+1 0.00000 0.00492 0.00000 0.00000 0.00433
|
|
20 10D-1 0.00000 -0.03771 0.00000 0.00000 -0.01788
|
|
21 10D+2 0.03728 0.00000 0.00729 0.05055 0.00000
|
|
22 10D-2 0.02602 0.00000 -0.00651 -0.05292 0.00000
|
|
23 11D 0 0.06575 0.00000 0.37832 -0.39352 0.00000
|
|
24 11D+1 0.00000 0.12847 0.00000 0.00000 -0.02922
|
|
25 11D-1 0.00000 -0.39171 0.00000 0.00000 -0.28313
|
|
26 11D+2 0.01231 0.00000 0.96430 -0.06785 0.00000
|
|
27 11D-2 0.36072 0.00000 -0.08279 -0.14953 0.00000
|
|
28 12D 0 0.07865 0.00000 0.72744 -0.40613 0.00000
|
|
29 12D+1 0.00000 0.31484 0.00000 0.00000 -0.02512
|
|
30 12D-1 0.00000 -0.40049 0.00000 0.00000 0.19264
|
|
31 12D+2 -0.79418 0.00000 2.27147 -0.63874 0.00000
|
|
32 12D-2 0.12553 0.00000 -0.60575 -0.43355 0.00000
|
|
33 13F 0 0.00000 0.05566 0.00000 0.00000 0.01133
|
|
34 13F+1 -0.04841 0.00000 -0.04787 -0.05732 0.00000
|
|
35 13F-1 0.02542 0.00000 0.03485 0.00267 0.00000
|
|
36 13F+2 0.00000 0.08343 0.00000 0.00000 -0.04090
|
|
37 13F-2 0.00000 0.00365 0.00000 0.00000 -0.04327
|
|
38 13F+3 -0.02440 0.00000 0.02883 0.07273 0.00000
|
|
39 13F-3 0.00608 0.00000 0.00887 -0.05059 0.00000
|
|
40 14F 0 0.00000 -0.38716 0.00000 0.00000 -0.02787
|
|
41 14F+1 0.19875 0.00000 0.30627 0.28321 0.00000
|
|
42 14F-1 -0.11396 0.00000 -0.53355 0.09052 0.00000
|
|
43 14F+2 0.00000 -0.80474 0.00000 0.00000 0.18846
|
|
44 14F-2 0.00000 0.04883 0.00000 0.00000 0.45474
|
|
45 14F+3 0.22862 0.00000 -0.21802 -0.68067 0.00000
|
|
46 14F-3 -0.25173 0.00000 -0.24599 0.49504 0.00000
|
|
47 2 H 1S -0.55646 0.00000 -0.42505 -1.16982 0.00000
|
|
48 2S 3.57212 0.00000 -0.94633 0.74887 0.00000
|
|
49 3S -1.07631 0.00000 -3.54170 -1.11142 0.00000
|
|
50 4S 0.04134 0.00000 -0.20552 0.04976 0.00000
|
|
51 5PX 0.15530 0.00000 0.17848 0.43409 0.00000
|
|
52 5PY -0.19007 0.00000 -0.07104 0.03481 0.00000
|
|
53 5PZ 0.00000 -0.04271 0.00000 0.00000 -0.16911
|
|
54 6PX 0.92680 0.00000 0.12332 -0.23552 0.00000
|
|
55 6PY 0.53955 0.00000 -0.24414 -0.17899 0.00000
|
|
56 6PZ 0.00000 0.60760 0.00000 0.00000 0.20305
|
|
57 7PX 0.06461 0.00000 -0.83800 0.09065 0.00000
|
|
58 7PY 1.02194 0.00000 0.56240 -0.35895 0.00000
|
|
59 7PZ 0.00000 0.18662 0.00000 0.00000 0.09791
|
|
60 8D 0 0.03600 0.00000 0.14645 0.46165 0.00000
|
|
61 8D+1 0.00000 -0.03094 0.00000 0.00000 0.27614
|
|
62 8D-1 0.00000 -0.08724 0.00000 0.00000 1.16614
|
|
63 8D+2 -0.11614 0.00000 0.10883 -0.09798 0.00000
|
|
64 8D-2 -0.01030 0.00000 -0.16378 0.15481 0.00000
|
|
65 9D 0 0.24507 0.00000 -0.10594 -0.21400 0.00000
|
|
66 9D+1 0.00000 0.28340 0.00000 0.00000 0.05569
|
|
67 9D-1 0.00000 0.03120 0.00000 0.00000 -0.41790
|
|
68 9D+2 0.58279 0.00000 0.35604 -0.03346 0.00000
|
|
69 9D-2 0.21252 0.00000 0.01971 -0.11289 0.00000
|
|
70 3 Cl 1S 0.01002 0.00000 -0.01973 0.00417 0.00000
|
|
71 2S -0.00984 0.00000 -0.32302 0.08535 0.00000
|
|
72 3S 0.19393 0.00000 -0.91759 0.23178 0.00000
|
|
73 4S 0.12452 0.00000 -0.26993 0.12010 0.00000
|
|
74 5S -1.35696 0.00000 8.68181 -3.02121 0.00000
|
|
75 6S -0.65123 0.00000 2.86429 -1.54490 0.00000
|
|
76 7PX 0.08029 0.00000 0.01026 -0.07972 0.00000
|
|
77 7PY -0.17783 0.00000 0.53773 -0.13946 0.00000
|
|
78 7PZ 0.00000 -0.16442 0.00000 0.00000 0.00088
|
|
79 8PX 0.49775 0.00000 0.04928 -0.57834 0.00000
|
|
80 8PY -0.74605 0.00000 4.49486 -1.44532 0.00000
|
|
81 8PZ 0.00000 -0.96994 0.00000 0.00000 0.04215
|
|
82 9PX -0.27220 0.00000 -0.02952 0.29564 0.00000
|
|
83 9PY 0.58621 0.00000 -1.94954 0.51683 0.00000
|
|
84 9PZ 0.00000 0.58413 0.00000 0.00000 -0.00126
|
|
85 10PX -1.19045 0.00000 -0.56170 0.19706 0.00000
|
|
86 10PY -0.78907 0.00000 4.90429 -1.87204 0.00000
|
|
87 10PZ 0.00000 0.15164 0.00000 0.00000 -0.01404
|
|
88 11PX -0.10057 0.00000 0.01607 0.10475 0.00000
|
|
89 11PY -0.06976 0.00000 0.40981 -0.27506 0.00000
|
|
90 11PZ 0.00000 0.03676 0.00000 0.00000 -0.01375
|
|
91 12D 0 -0.17839 0.00000 0.14577 -0.03588 0.00000
|
|
92 12D+1 0.00000 0.00257 0.00000 0.00000 -0.04158
|
|
93 12D-1 0.00000 0.18055 0.00000 0.00000 -0.00510
|
|
94 12D+2 -0.27470 0.00000 0.23868 -0.00385 0.00000
|
|
95 12D-2 -0.01495 0.00000 -0.00474 0.05292 0.00000
|
|
96 13D 0 0.29330 0.00000 -1.20848 0.42697 0.00000
|
|
97 13D+1 0.00000 -0.00742 0.00000 0.00000 0.12671
|
|
98 13D-1 0.00000 -0.86686 0.00000 0.00000 0.03034
|
|
99 13D+2 0.46665 0.00000 -2.05034 0.66964 0.00000
|
|
100 13D-2 0.13710 0.00000 -0.06801 -0.47031 0.00000
|
|
101 14D 0 -0.04626 0.00000 -0.64032 0.20899 0.00000
|
|
102 14D+1 0.00000 -0.03222 0.00000 0.00000 0.08500
|
|
103 14D-1 0.00000 0.29363 0.00000 0.00000 -0.03353
|
|
104 14D+2 0.43102 0.00000 -1.04731 0.38906 0.00000
|
|
105 14D-2 -0.90659 0.00000 -0.35165 0.23317 0.00000
|
|
106 15F 0 0.00000 0.80600 0.00000 0.00000 0.04694
|
|
107 15F+1 -0.29676 0.00000 0.00817 0.19798 0.00000
|
|
108 15F-1 -0.05262 0.00000 -0.31828 0.07031 0.00000
|
|
109 15F+2 0.00000 1.04134 0.00000 0.00000 0.06222
|
|
110 15F-2 0.00000 0.06730 0.00000 0.00000 0.02817
|
|
111 15F+3 -1.07127 0.00000 -0.01908 0.46025 0.00000
|
|
112 15F-3 -0.64002 0.00000 -0.34651 0.18065 0.00000
|
|
113 16F 0 0.00000 -0.33693 0.00000 0.00000 -0.00887
|
|
114 16F+1 0.25312 0.00000 0.00511 -0.15868 0.00000
|
|
115 16F-1 0.11983 0.00000 -0.26865 0.11823 0.00000
|
|
116 16F+2 0.00000 -0.42120 0.00000 0.00000 -0.05378
|
|
117 16F-2 0.00000 -0.07427 0.00000 0.00000 0.18690
|
|
118 16F+3 0.90164 0.00000 0.13286 -0.14549 0.00000
|
|
119 16F-3 0.74994 0.00000 -0.34001 0.06926 0.00000
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 4.16444 4.33713 4.34576 4.51333 4.71010
|
|
1 1 O 1S 0.00000 0.00000 0.00078 -0.01457 0.01718
|
|
2 2S 0.00000 0.00000 0.19391 0.28186 0.07687
|
|
3 3S 0.00000 0.00000 0.13994 0.20809 0.00950
|
|
4 4S 0.00000 0.00000 -1.70395 -0.22483 9.57079
|
|
5 5S 0.00000 0.00000 0.07613 0.53276 4.00811
|
|
6 6PX 0.00000 0.00000 0.03131 0.07665 0.83768
|
|
7 6PY 0.00000 0.00000 0.09430 -0.26558 0.23098
|
|
8 6PZ 1.02925 0.21366 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.11117 -0.25048 -2.08926
|
|
10 7PY 0.00000 0.00000 -0.23584 0.54195 0.02357
|
|
11 7PZ -1.08695 -0.46532 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 2.28819 -0.05736 -1.47264
|
|
13 8PY 0.00000 0.00000 -0.01683 3.52791 -1.91409
|
|
14 8PZ 1.32377 -1.73977 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.05375 -0.04441 -0.46839
|
|
16 9PY 0.00000 0.00000 0.04394 0.32129 -0.29301
|
|
17 9PZ -0.13664 -0.13477 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00097 0.00648 -0.10094
|
|
19 10D+1 0.04423 0.00954 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00212 0.00725 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.04019 0.02272 0.05980
|
|
22 10D-2 0.00000 0.00000 -0.04708 0.00181 -0.02326
|
|
23 11D 0 0.00000 0.00000 0.34219 0.13900 -0.26339
|
|
24 11D+1 -0.48014 0.24457 0.00000 0.00000 0.00000
|
|
25 11D-1 0.20575 0.00329 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.20112 0.06376 -0.62666
|
|
27 11D-2 0.00000 0.00000 0.08884 -0.16799 -0.32500
|
|
28 12D 0 0.00000 0.00000 0.15468 0.08793 -0.38523
|
|
29 12D+1 -0.08033 1.05011 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.46758 -0.10514 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.55048 0.24749 -0.56733
|
|
32 12D-2 0.00000 0.00000 -0.82053 -1.42340 -0.03382
|
|
33 13F 0 -0.04156 0.11919 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.02446 0.01082 0.06577
|
|
35 13F-1 0.00000 0.00000 -0.00290 -0.05136 -0.03023
|
|
36 13F+2 0.02198 -0.12500 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.00945 0.06195 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.02911 0.07255 -0.06776
|
|
39 13F-3 0.00000 0.00000 -0.03899 0.15252 0.02468
|
|
40 14F 0 -0.20270 0.14478 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.44663 -0.07372 -0.22237
|
|
42 14F-1 0.00000 0.00000 -0.00393 -0.10350 0.16701
|
|
43 14F+2 0.08661 -0.02896 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.08155 -0.06748 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.74985 0.02364 0.48806
|
|
46 14F-3 0.00000 0.00000 0.16939 -0.07891 0.24837
|
|
47 2 H 1S 0.00000 0.00000 -0.43319 0.11635 0.79074
|
|
48 2S 0.00000 0.00000 2.64061 -1.08262 -4.47480
|
|
49 3S 0.00000 0.00000 -1.27396 -1.96695 -3.94791
|
|
50 4S 0.00000 0.00000 -0.07643 -0.04415 -0.15118
|
|
51 5PX 0.00000 0.00000 0.23838 0.40487 0.79569
|
|
52 5PY 0.00000 0.00000 -0.16671 1.26976 -0.35209
|
|
53 5PZ -0.00588 -1.33020 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.26292 -1.15290 -3.97368
|
|
55 6PY 0.00000 0.00000 0.10412 -2.44921 0.42112
|
|
56 6PZ -0.55638 2.43345 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.40252 -0.78649 -1.45469
|
|
58 7PY 0.00000 0.00000 0.52344 -0.28712 0.10840
|
|
59 7PZ 0.08206 0.51107 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.93711 -0.07528 0.25799
|
|
61 8D+1 -0.72862 0.40867 0.00000 0.00000 0.00000
|
|
62 8D-1 0.08790 -0.26170 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 -0.57700 -0.36658 -0.42938
|
|
64 8D-2 0.00000 0.00000 0.46195 -0.32335 -0.29026
|
|
65 9D 0 0.00000 0.00000 0.51283 0.10910 0.47796
|
|
66 9D+1 0.17120 0.76043 0.00000 0.00000 0.00000
|
|
67 9D-1 0.02574 -0.13446 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.35024 -0.41852 -0.92807
|
|
69 9D-2 0.00000 0.00000 0.20672 -0.68122 0.41075
|
|
70 3 Cl 1S 0.00000 0.00000 -0.00670 -0.00462 0.01295
|
|
71 2S 0.00000 0.00000 -0.10082 -0.49586 0.40897
|
|
72 3S 0.00000 0.00000 -0.28949 -0.71687 0.81957
|
|
73 4S 0.00000 0.00000 -0.03001 0.54174 -0.17914
|
|
74 5S 0.00000 0.00000 0.88635 2.52205 -3.80819
|
|
75 6S 0.00000 0.00000 0.43002 0.18633 -1.18755
|
|
76 7PX 0.00000 0.00000 -0.09709 0.01616 0.00226
|
|
77 7PY 0.00000 0.00000 0.04086 0.08730 -0.16272
|
|
78 7PZ 0.00785 0.02085 0.00000 0.00000 0.00000
|
|
79 8PX 0.00000 0.00000 -0.79831 -0.04037 0.06206
|
|
80 8PY 0.00000 0.00000 0.35950 1.07468 -1.76439
|
|
81 8PZ 0.00291 0.15764 0.00000 0.00000 0.00000
|
|
82 9PX 0.00000 0.00000 0.38745 -0.05378 -0.01238
|
|
83 9PY 0.00000 0.00000 -0.18977 -0.34274 0.65763
|
|
84 9PZ -0.02270 -0.08008 0.00000 0.00000 0.00000
|
|
85 10PX 0.00000 0.00000 -0.90435 -0.42673 0.14485
|
|
86 10PY 0.00000 0.00000 0.54829 1.13093 -2.29889
|
|
87 10PZ -0.53064 0.03858 0.00000 0.00000 0.00000
|
|
88 11PX 0.00000 0.00000 -0.01389 0.01493 0.08797
|
|
89 11PY 0.00000 0.00000 0.06305 -0.04150 -0.16579
|
|
90 11PZ 0.08245 0.00366 0.00000 0.00000 0.00000
|
|
91 12D 0 0.00000 0.00000 -0.00175 -0.03731 -0.02169
|
|
92 12D+1 -0.00649 0.00249 0.00000 0.00000 0.00000
|
|
93 12D-1 -0.01526 -0.02650 0.00000 0.00000 0.00000
|
|
94 12D+2 0.00000 0.00000 -0.01104 0.05092 -0.08034
|
|
95 12D-2 0.00000 0.00000 0.10122 -0.08190 0.00530
|
|
96 13D 0 0.00000 0.00000 -0.16128 -0.18551 0.53589
|
|
97 13D+1 0.01941 -0.04148 0.00000 0.00000 0.00000
|
|
98 13D-1 -0.07281 0.16112 0.00000 0.00000 0.00000
|
|
99 13D+2 0.00000 0.00000 -0.14713 -0.55125 1.06739
|
|
100 13D-2 0.00000 0.00000 -0.91892 0.03457 0.10792
|
|
101 14D 0 0.00000 0.00000 -0.08613 -0.10315 0.41814
|
|
102 14D+1 -0.01759 -0.05501 0.00000 0.00000 0.00000
|
|
103 14D-1 -0.41434 -0.00221 0.00000 0.00000 0.00000
|
|
104 14D+2 0.00000 0.00000 -0.01415 -0.29553 0.52174
|
|
105 14D-2 0.00000 0.00000 -0.43846 -0.31726 0.13215
|
|
106 15F 0 -0.10867 -0.10645 0.00000 0.00000 0.00000
|
|
107 15F+1 0.00000 0.00000 0.10418 -0.02937 0.02571
|
|
108 15F-1 0.00000 0.00000 -0.12331 -0.09801 0.05368
|
|
109 15F+2 -0.18935 -0.00894 0.00000 0.00000 0.00000
|
|
110 15F-2 0.03174 0.02416 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00000 0.00000 0.28901 -0.11201 -0.02717
|
|
112 15F-3 0.00000 0.00000 -0.06303 -0.02465 0.23525
|
|
113 16F 0 0.14575 0.07464 0.00000 0.00000 0.00000
|
|
114 16F+1 0.00000 0.00000 0.05687 -0.00546 -0.05044
|
|
115 16F-1 0.00000 0.00000 0.02659 0.04153 0.28070
|
|
116 16F+2 0.23804 -0.09109 0.00000 0.00000 0.00000
|
|
117 16F-2 -0.02528 -0.08687 0.00000 0.00000 0.00000
|
|
118 16F+3 0.00000 0.00000 0.29130 0.08883 -0.07908
|
|
119 16F-3 0.00000 0.00000 0.06542 -0.28796 0.25167
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 4.79324 5.18812 5.29625 5.52496 6.13850
|
|
1 1 O 1S -0.02628 0.06895 0.00000 0.00318 0.07674
|
|
2 2S -0.24902 -1.13012 0.00000 -0.22037 0.23270
|
|
3 3S -0.20698 -0.65945 0.00000 -0.19668 0.08081
|
|
4 4S 1.95399 -6.34457 0.00000 2.57022 -6.33455
|
|
5 5S -0.29702 -2.24494 0.00000 0.39899 -2.35565
|
|
6 6PX -0.30172 0.13404 0.00000 0.17834 -0.65945
|
|
7 6PY 0.67975 0.00614 0.00000 0.86173 0.00095
|
|
8 6PZ 0.00000 0.00000 0.68354 0.00000 0.00000
|
|
9 7PX 0.26461 2.22128 0.00000 -0.33864 2.36902
|
|
10 7PY -0.81732 -0.48299 0.00000 -1.90675 -0.45019
|
|
11 7PZ 0.00000 0.00000 -1.51760 0.00000 0.00000
|
|
12 8PX -1.18774 3.67482 0.00000 -1.29023 4.00779
|
|
13 8PY 1.21128 -0.64361 0.00000 -1.12601 -0.61888
|
|
14 8PZ 0.00000 0.00000 -0.99437 0.00000 0.00000
|
|
15 9PX -0.02379 0.39183 0.00000 -0.14762 0.23704
|
|
16 9PY 0.10658 0.01793 0.00000 -0.02262 0.17682
|
|
17 9PZ 0.00000 0.00000 -0.05810 0.00000 0.00000
|
|
18 10D 0 0.02571 -0.10478 0.00000 -0.01548 0.13410
|
|
19 10D+1 0.00000 0.00000 -0.01029 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00236 0.00000 0.00000
|
|
21 10D+2 -0.07494 0.15156 0.00000 -0.00394 0.23989
|
|
22 10D-2 0.04413 -0.08366 0.00000 0.00300 0.00633
|
|
23 11D 0 -0.45216 0.37912 0.00000 -0.23377 0.67258
|
|
24 11D+1 0.00000 0.00000 1.36642 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.29821 0.00000 0.00000
|
|
26 11D+2 -0.48863 -0.90611 0.00000 0.31659 -1.08462
|
|
27 11D-2 -0.97566 0.08367 0.00000 0.98609 0.47756
|
|
28 12D 0 -0.20480 0.16028 0.00000 -0.18019 1.06869
|
|
29 12D+1 0.00000 0.00000 0.72658 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.30734 0.00000 0.00000
|
|
31 12D+2 0.41572 -0.62416 0.00000 0.87993 -0.40403
|
|
32 12D-2 -0.77738 -0.45184 0.00000 0.39657 0.60623
|
|
33 13F 0 0.00000 0.00000 -0.11962 0.00000 0.00000
|
|
34 13F+1 0.02150 -0.28096 0.00000 -0.01949 0.07040
|
|
35 13F-1 -0.06709 0.03496 0.00000 -0.14543 -0.21073
|
|
36 13F+2 0.00000 0.00000 0.11127 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.07124 0.00000 0.00000
|
|
38 13F+3 -0.03223 0.23408 0.00000 0.15866 -0.21731
|
|
39 13F-3 -0.01774 -0.23099 0.00000 0.05485 0.16614
|
|
40 14F 0 0.00000 0.00000 0.65192 0.00000 0.00000
|
|
41 14F+1 0.08436 0.21045 0.00000 0.15750 -0.41117
|
|
42 14F-1 -0.14604 -0.07035 0.00000 0.24913 -0.08147
|
|
43 14F+2 0.00000 0.00000 -0.85157 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.37749 0.00000 0.00000
|
|
45 14F+3 0.04273 -0.31860 0.00000 -0.73312 0.54205
|
|
46 14F-3 0.69991 0.49945 0.00000 -0.79279 -0.71260
|
|
47 2 H 1S -0.37890 -0.86165 0.00000 -0.04198 0.56430
|
|
48 2S -1.55099 7.64942 0.00000 -1.66806 7.52092
|
|
49 3S 0.83837 3.77101 0.00000 0.34820 3.81379
|
|
50 4S 0.01265 0.14897 0.00000 -0.00596 0.09860
|
|
51 5PX -0.52524 0.30530 0.00000 0.01940 0.82858
|
|
52 5PY 0.17068 0.04867 0.00000 0.63559 -0.00703
|
|
53 5PZ 0.00000 0.00000 0.49017 0.00000 0.00000
|
|
54 6PX 0.14468 4.08305 0.00000 0.31519 2.43595
|
|
55 6PY -1.90168 -1.82173 0.00000 1.63364 -0.87790
|
|
56 6PZ 0.00000 0.00000 2.17353 0.00000 0.00000
|
|
57 7PX 0.35165 0.99980 0.00000 0.30097 0.88792
|
|
58 7PY -0.50986 -0.52239 0.00000 -0.11005 -0.70389
|
|
59 7PZ 0.00000 0.00000 0.27198 0.00000 0.00000
|
|
60 8D 0 0.04578 -0.92741 0.00000 0.03336 -0.21738
|
|
61 8D+1 0.00000 0.00000 1.42180 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.33276 0.00000 0.00000
|
|
63 8D+2 -0.66882 1.10141 0.00000 0.57703 0.36841
|
|
64 8D-2 -0.82259 -0.84706 0.00000 1.05138 -0.22896
|
|
65 9D 0 -0.36386 -0.14498 0.00000 -0.23600 -0.17406
|
|
66 9D+1 0.00000 0.00000 0.40920 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 -0.05105 0.00000 0.00000
|
|
68 9D+2 0.18209 0.15883 0.00000 0.08881 -0.27223
|
|
69 9D-2 -0.41763 -0.27325 0.00000 0.19764 -0.05321
|
|
70 3 Cl 1S 0.01584 0.00553 0.00000 0.02796 0.06660
|
|
71 2S 0.32087 0.14126 0.00000 0.51694 2.38657
|
|
72 3S 0.75682 0.29859 0.00000 1.23859 4.12702
|
|
73 4S -0.12093 -0.07993 0.00000 -0.32383 -2.94987
|
|
74 5S -1.49134 -0.93548 0.00000 -2.02344 -2.68724
|
|
75 6S 0.03342 -0.02696 0.00000 -0.28660 -0.13643
|
|
76 7PX -0.01276 -0.01698 0.00000 0.00913 -0.00763
|
|
77 7PY -0.14021 -0.04251 0.00000 -0.14234 0.06281
|
|
78 7PZ 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
79 8PX -0.20984 -0.29940 0.00000 0.05595 -0.07349
|
|
80 8PY -0.96127 -0.38585 0.00000 -0.67104 1.22036
|
|
81 8PZ 0.00000 0.00000 -0.05812 0.00000 0.00000
|
|
82 9PX 0.05823 0.06762 0.00000 -0.03668 0.01344
|
|
83 9PY 0.58658 0.18568 0.00000 0.60374 -0.20407
|
|
84 9PZ 0.00000 0.00000 0.00927 0.00000 0.00000
|
|
85 10PX 0.30592 -0.02906 0.00000 0.21991 0.61151
|
|
86 10PY -0.70985 -0.54768 0.00000 -1.21170 -1.95014
|
|
87 10PZ 0.00000 0.00000 -0.09832 0.00000 0.00000
|
|
88 11PX 0.02932 0.00882 0.00000 0.03111 0.05042
|
|
89 11PY 0.05576 0.04356 0.00000 0.00150 0.04336
|
|
90 11PZ 0.00000 0.00000 0.00506 0.00000 0.00000
|
|
91 12D 0 -0.10852 -0.02235 0.00000 -0.14523 -0.09248
|
|
92 12D+1 0.00000 0.00000 0.00560 0.00000 0.00000
|
|
93 12D-1 0.00000 0.00000 -0.02265 0.00000 0.00000
|
|
94 12D+2 -0.13162 -0.01244 0.00000 -0.21590 -0.13026
|
|
95 12D-2 -0.06972 -0.04200 0.00000 -0.01215 -0.00874
|
|
96 13D 0 0.50856 0.16156 0.00000 0.49758 -0.04025
|
|
97 13D+1 0.00000 0.00000 -0.01796 0.00000 0.00000
|
|
98 13D-1 0.00000 0.00000 -0.06530 0.00000 0.00000
|
|
99 13D+2 0.85543 0.27594 0.00000 0.61876 -0.12990
|
|
100 13D-2 -0.02353 -0.17254 0.00000 0.03411 0.12871
|
|
101 14D 0 0.14412 0.12016 0.00000 0.20494 0.53039
|
|
102 14D+1 0.00000 0.00000 -0.01862 0.00000 0.00000
|
|
103 14D-1 0.00000 0.00000 -0.07501 0.00000 0.00000
|
|
104 14D+2 0.06052 0.06693 0.00000 0.29736 0.75731
|
|
105 14D-2 0.22460 -0.02604 0.00000 0.10835 0.40032
|
|
106 15F 0 0.00000 0.00000 -0.00139 0.00000 0.00000
|
|
107 15F+1 0.07242 0.02995 0.00000 -0.04150 0.03882
|
|
108 15F-1 0.11403 0.04251 0.00000 0.12530 -0.19693
|
|
109 15F+2 0.00000 0.00000 0.01885 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 -0.01203 0.00000 0.00000
|
|
111 15F+3 0.22988 0.04954 0.00000 -0.07172 0.00756
|
|
112 15F-3 0.34192 0.09673 0.00000 0.05694 -0.19718
|
|
113 16F 0 0.00000 0.00000 0.01804 0.00000 0.00000
|
|
114 16F+1 -0.10581 -0.07317 0.00000 0.05495 -0.11939
|
|
115 16F-1 0.30926 0.10037 0.00000 0.28970 0.37287
|
|
116 16F+2 0.00000 0.00000 0.05086 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 -0.00551 0.00000 0.00000
|
|
118 16F+3 -0.21760 0.02086 0.00000 0.04464 -0.20073
|
|
119 16F-3 0.15242 0.02869 0.00000 0.21764 0.27375
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 6.29528 6.64651 6.72262 6.73553 6.76235
|
|
1 1 O 1S 0.08846 0.00000 -0.03484 0.00000 0.01818
|
|
2 2S -0.05858 0.00000 -0.09438 0.00000 0.08618
|
|
3 3S -0.09771 0.00000 0.05553 0.00000 -0.00275
|
|
4 4S -9.36540 0.00000 -0.47749 0.00000 -0.45799
|
|
5 5S -3.19534 0.00000 0.06973 0.00000 0.22052
|
|
6 6PX -0.64470 0.00000 -0.04601 0.00000 0.06968
|
|
7 6PY 0.28665 0.00000 0.12020 0.00000 -0.16998
|
|
8 6PZ 0.00000 0.00467 0.00000 0.06484 0.00000
|
|
9 7PX 2.58558 0.00000 0.26896 0.00000 -0.22850
|
|
10 7PY -0.69782 0.00000 -0.43009 0.00000 0.43327
|
|
11 7PZ 0.00000 -0.01254 0.00000 -0.19180 0.00000
|
|
12 8PX 5.13965 0.00000 0.89374 0.00000 0.94860
|
|
13 8PY -1.02130 0.00000 0.40741 0.00000 -0.38683
|
|
14 8PZ 0.00000 -0.23816 0.00000 0.90207 0.00000
|
|
15 9PX 0.42335 0.00000 0.02695 0.00000 0.09557
|
|
16 9PY 0.00571 0.00000 0.05295 0.00000 -0.09805
|
|
17 9PZ 0.00000 -0.01085 0.00000 0.14011 0.00000
|
|
18 10D 0 -0.21139 0.00000 -0.00050 0.00000 0.04003
|
|
19 10D+1 0.00000 -0.06237 0.00000 -0.03249 0.00000
|
|
20 10D-1 0.00000 -0.10726 0.00000 -0.09150 0.00000
|
|
21 10D+2 -0.03517 0.00000 0.09497 0.00000 -0.02071
|
|
22 10D-2 0.00013 0.00000 -0.04310 0.00000 -0.07411
|
|
23 11D 0 0.77821 0.00000 0.02977 0.00000 0.00399
|
|
24 11D+1 0.00000 0.08013 0.00000 0.04057 0.00000
|
|
25 11D-1 0.00000 0.05398 0.00000 0.03231 0.00000
|
|
26 11D+2 -1.21629 0.00000 -0.18059 0.00000 0.13359
|
|
27 11D-2 0.59612 0.00000 0.10651 0.00000 -0.04808
|
|
28 12D 0 0.54495 0.00000 0.43260 0.00000 0.06604
|
|
29 12D+1 0.00000 0.19197 0.00000 -0.07133 0.00000
|
|
30 12D-1 0.00000 0.21597 0.00000 -0.72399 0.00000
|
|
31 12D+2 -1.78084 0.00000 0.30687 0.00000 -0.47369
|
|
32 12D-2 0.56254 0.00000 -0.55084 0.00000 -0.44623
|
|
33 13F 0 0.00000 -0.31302 0.00000 0.96327 0.00000
|
|
34 13F+1 0.34833 0.00000 0.63259 0.00000 0.75464
|
|
35 13F-1 -0.04761 0.00000 1.00550 0.00000 -0.62825
|
|
36 13F+2 0.00000 0.27373 0.00000 0.82047 0.00000
|
|
37 13F-2 0.00000 1.16352 0.00000 0.05757 0.00000
|
|
38 13F+3 -0.14462 0.00000 0.28545 0.00000 0.49970
|
|
39 13F-3 0.12336 0.00000 -0.01488 0.00000 -0.61207
|
|
40 14F 0 0.00000 0.21479 0.00000 -0.67890 0.00000
|
|
41 14F+1 -0.53100 0.00000 -0.40175 0.00000 -0.49035
|
|
42 14F-1 0.30975 0.00000 -0.69477 0.00000 0.38197
|
|
43 14F+2 0.00000 -0.17059 0.00000 -0.67169 0.00000
|
|
44 14F-2 0.00000 -0.69753 0.00000 -0.02180 0.00000
|
|
45 14F+3 0.52299 0.00000 -0.33256 0.00000 -0.41894
|
|
46 14F-3 -0.13180 0.00000 -0.12130 0.00000 0.50476
|
|
47 2 H 1S 0.44671 0.00000 -0.10965 0.00000 -0.16099
|
|
48 2S 9.43355 0.00000 1.15771 0.00000 0.67524
|
|
49 3S 1.89001 0.00000 0.61349 0.00000 0.17221
|
|
50 4S 0.09050 0.00000 0.05342 0.00000 0.03125
|
|
51 5PX 0.85624 0.00000 0.03146 0.00000 -0.05820
|
|
52 5PY -0.31279 0.00000 0.21782 0.00000 -0.02819
|
|
53 5PZ 0.00000 -0.02324 0.00000 0.07566 0.00000
|
|
54 6PX 2.94760 0.00000 0.56629 0.00000 -0.04046
|
|
55 6PY -0.38425 0.00000 -0.58785 0.00000 -0.19650
|
|
56 6PZ 0.00000 0.19590 0.00000 -0.11261 0.00000
|
|
57 7PX 0.42280 0.00000 0.14814 0.00000 -0.06428
|
|
58 7PY 0.50023 0.00000 -0.33076 0.00000 -0.08839
|
|
59 7PZ 0.00000 0.07399 0.00000 -0.02892 0.00000
|
|
60 8D 0 -0.31936 0.00000 -0.05860 0.00000 0.02905
|
|
61 8D+1 0.00000 0.04473 0.00000 0.03025 0.00000
|
|
62 8D-1 0.00000 0.04454 0.00000 0.02014 0.00000
|
|
63 8D+2 0.52576 0.00000 0.07538 0.00000 -0.05053
|
|
64 8D-2 -0.17770 0.00000 0.03275 0.00000 -0.05008
|
|
65 9D 0 0.16579 0.00000 -0.22017 0.00000 -0.11147
|
|
66 9D+1 0.00000 -0.00683 0.00000 -0.03914 0.00000
|
|
67 9D-1 0.00000 -0.29501 0.00000 -0.00789 0.00000
|
|
68 9D+2 0.25632 0.00000 -0.07016 0.00000 -0.15191
|
|
69 9D-2 0.03555 0.00000 -0.09545 0.00000 0.09705
|
|
70 3 Cl 1S -0.05893 0.00000 0.03384 0.00000 -0.00850
|
|
71 2S -2.11163 0.00000 0.86527 0.00000 -0.00666
|
|
72 3S -3.63569 0.00000 1.72026 0.00000 -0.22238
|
|
73 4S 2.58365 0.00000 -0.92336 0.00000 -0.13163
|
|
74 5S 2.53192 0.00000 -1.02926 0.00000 -0.07282
|
|
75 6S 1.42126 0.00000 -0.53703 0.00000 -0.26289
|
|
76 7PX 0.00228 0.00000 -0.02008 0.00000 -0.02573
|
|
77 7PY -0.07650 0.00000 0.00246 0.00000 0.04156
|
|
78 7PZ 0.00000 0.01099 0.00000 -0.03086 0.00000
|
|
79 8PX 0.08057 0.00000 -0.26669 0.00000 -0.31241
|
|
80 8PY -1.05273 0.00000 0.53518 0.00000 0.00796
|
|
81 8PZ 0.00000 0.09248 0.00000 -0.39084 0.00000
|
|
82 9PX -0.01756 0.00000 0.08317 0.00000 0.10955
|
|
83 9PY 0.30877 0.00000 0.05102 0.00000 -0.22797
|
|
84 9PZ 0.00000 -0.04261 0.00000 0.13688 0.00000
|
|
85 10PX -0.55524 0.00000 -0.08783 0.00000 -0.20050
|
|
86 10PY 2.24471 0.00000 -1.11274 0.00000 -0.05340
|
|
87 10PZ 0.00000 0.02980 0.00000 -0.55309 0.00000
|
|
88 11PX -0.08441 0.00000 0.05107 0.00000 0.01807
|
|
89 11PY 0.33519 0.00000 -0.08902 0.00000 -0.06631
|
|
90 11PZ 0.00000 -0.01782 0.00000 -0.00438 0.00000
|
|
91 12D 0 0.06321 0.00000 -0.05552 0.00000 0.04447
|
|
92 12D+1 0.00000 0.02641 0.00000 0.00052 0.00000
|
|
93 12D-1 0.00000 -0.02426 0.00000 0.03613 0.00000
|
|
94 12D+2 0.08648 0.00000 -0.11022 0.00000 0.07392
|
|
95 12D-2 0.05167 0.00000 0.00319 0.00000 0.01920
|
|
96 13D 0 0.00667 0.00000 0.00849 0.00000 -0.09264
|
|
97 13D+1 0.00000 -0.11712 0.00000 -0.00169 0.00000
|
|
98 13D-1 0.00000 0.10143 0.00000 -0.52421 0.00000
|
|
99 13D+2 0.07354 0.00000 0.12284 0.00000 -0.12890
|
|
100 13D-2 -0.04096 0.00000 -0.24423 0.00000 -0.33872
|
|
101 14D 0 -0.62322 0.00000 0.26744 0.00000 0.03130
|
|
102 14D+1 0.00000 0.02068 0.00000 0.00810 0.00000
|
|
103 14D-1 0.00000 -0.01589 0.00000 -0.33278 0.00000
|
|
104 14D+2 -0.81464 0.00000 0.41444 0.00000 -0.02723
|
|
105 14D-2 -0.37971 0.00000 -0.03227 0.00000 -0.08753
|
|
106 15F 0 0.00000 -0.02326 0.00000 -0.02929 0.00000
|
|
107 15F+1 -0.03099 0.00000 0.01522 0.00000 0.02007
|
|
108 15F-1 0.28918 0.00000 -0.00608 0.00000 -0.10898
|
|
109 15F+2 0.00000 0.00250 0.00000 -0.03157 0.00000
|
|
110 15F-2 0.00000 -0.01409 0.00000 -0.00395 0.00000
|
|
111 15F+3 -0.13618 0.00000 0.01503 0.00000 0.01343
|
|
112 15F-3 0.26973 0.00000 0.00933 0.00000 -0.09626
|
|
113 16F 0 0.00000 0.00527 0.00000 0.24412 0.00000
|
|
114 16F+1 0.05117 0.00000 0.00601 0.00000 0.02231
|
|
115 16F-1 -0.40076 0.00000 0.09589 0.00000 0.01785
|
|
116 16F+2 0.00000 -0.04203 0.00000 0.29896 0.00000
|
|
117 16F-2 0.00000 -0.11241 0.00000 0.00524 0.00000
|
|
118 16F+3 0.17469 0.00000 0.09744 0.00000 0.16963
|
|
119 16F-3 -0.30801 0.00000 0.19963 0.00000 -0.04289
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 7.14373 7.17549 7.21556 7.24720 7.24982
|
|
1 1 O 1S 0.00000 0.00000 -0.05892 -0.10785 0.00000
|
|
2 2S 0.00000 0.00000 -0.04232 -0.16943 0.00000
|
|
3 3S 0.00000 0.00000 0.16500 0.23436 0.00000
|
|
4 4S 0.00000 0.00000 -0.04155 -0.20516 0.00000
|
|
5 5S 0.00000 0.00000 -0.00499 -0.26588 0.00000
|
|
6 6PX 0.00000 0.00000 0.02668 -0.02498 0.00000
|
|
7 6PY 0.00000 0.00000 -0.02922 -0.16080 0.00000
|
|
8 6PZ -0.10608 -0.12438 0.00000 0.00000 0.05114
|
|
9 7PX 0.00000 0.00000 -0.19188 -0.02611 0.00000
|
|
10 7PY 0.00000 0.00000 0.03705 0.39425 0.00000
|
|
11 7PZ 0.29019 0.37195 0.00000 0.00000 -0.15621
|
|
12 8PX 0.00000 0.00000 -0.11289 0.07820 0.00000
|
|
13 8PY 0.00000 0.00000 1.31235 0.34064 0.00000
|
|
14 8PZ 0.19632 -0.55292 0.00000 0.00000 -0.99286
|
|
15 9PX 0.00000 0.00000 -0.16467 -0.09650 0.00000
|
|
16 9PY 0.00000 0.00000 0.17211 -0.03949 0.00000
|
|
17 9PZ -0.19880 -0.05562 0.00000 0.00000 -0.08442
|
|
18 10D 0 0.00000 0.00000 -0.49327 -0.74417 0.00000
|
|
19 10D+1 0.68633 -0.12196 0.00000 0.00000 -1.03169
|
|
20 10D-1 0.85300 -0.57019 0.00000 0.00000 0.66768
|
|
21 10D+2 0.00000 0.00000 0.10312 0.05161 0.00000
|
|
22 10D-2 0.00000 0.00000 0.70308 0.47150 0.00000
|
|
23 11D 0 0.00000 0.00000 0.36670 0.53533 0.00000
|
|
24 11D+1 -0.81195 -0.34606 0.00000 0.00000 0.98460
|
|
25 11D-1 -0.61348 0.55324 0.00000 0.00000 -0.59551
|
|
26 11D+2 0.00000 0.00000 0.17630 -0.01856 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.43054 -0.82723 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.18041 -0.16362 0.00000
|
|
29 12D+1 0.26565 0.37230 0.00000 0.00000 0.21311
|
|
30 12D-1 0.15801 -0.31488 0.00000 0.00000 0.09782
|
|
31 12D+2 0.00000 0.00000 -0.17223 0.46424 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.29091 -0.07229 0.00000
|
|
33 13F 0 -0.29103 -0.70647 0.00000 0.00000 -0.12075
|
|
34 13F+1 0.00000 0.00000 0.04641 0.08899 0.00000
|
|
35 13F-1 0.00000 0.00000 0.11626 -0.18916 0.00000
|
|
36 13F+2 0.52549 0.79854 0.00000 0.00000 0.20634
|
|
37 13F-2 -0.08066 -0.44872 0.00000 0.00000 -0.07241
|
|
38 13F+3 0.00000 0.00000 -0.61851 0.57140 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.71703 0.70155 0.00000
|
|
40 14F 0 -0.04872 0.27654 0.00000 0.00000 0.19869
|
|
41 14F+1 0.00000 0.00000 -0.00857 -0.08958 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.10496 -0.05240 0.00000
|
|
43 14F+2 -0.22311 -0.24629 0.00000 0.00000 -0.37930
|
|
44 14F-2 -0.01899 0.17801 0.00000 0.00000 0.14604
|
|
45 14F+3 0.00000 0.00000 0.35709 -0.44851 0.00000
|
|
46 14F-3 0.00000 0.00000 0.42876 -0.26104 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.02046 -0.14990 0.00000
|
|
48 2S 0.00000 0.00000 -0.49950 -0.28440 0.00000
|
|
49 3S 0.00000 0.00000 -0.19100 0.70238 0.00000
|
|
50 4S 0.00000 0.00000 -0.00114 0.06290 0.00000
|
|
51 5PX 0.00000 0.00000 -0.03673 -0.29553 0.00000
|
|
52 5PY 0.00000 0.00000 0.34013 -0.27671 0.00000
|
|
53 5PZ -0.26751 -0.52524 0.00000 0.00000 -0.04038
|
|
54 6PX 0.00000 0.00000 -0.34988 0.23993 0.00000
|
|
55 6PY 0.00000 0.00000 -0.82666 -0.18685 0.00000
|
|
56 6PZ -0.15508 0.41869 0.00000 0.00000 1.09675
|
|
57 7PX 0.00000 0.00000 -0.07077 0.34031 0.00000
|
|
58 7PY 0.00000 0.00000 -0.50632 -0.14068 0.00000
|
|
59 7PZ 0.12759 0.34177 0.00000 0.00000 0.29356
|
|
60 8D 0 0.00000 0.00000 0.01910 -0.04618 0.00000
|
|
61 8D+1 -0.32789 -0.60774 0.00000 0.00000 0.06523
|
|
62 8D-1 0.14854 0.09275 0.00000 0.00000 0.02489
|
|
63 8D+2 0.00000 0.00000 0.07591 -0.33736 0.00000
|
|
64 8D-2 0.00000 0.00000 0.38254 -0.40917 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00470 -0.14051 0.00000
|
|
66 9D+1 -0.05908 0.27943 0.00000 0.00000 0.51927
|
|
67 9D-1 -0.04855 -0.00703 0.00000 0.00000 -0.15937
|
|
68 9D+2 0.00000 0.00000 -0.16146 0.08262 0.00000
|
|
69 9D-2 0.00000 0.00000 -0.50408 -0.02212 0.00000
|
|
70 3 Cl 1S 0.00000 0.00000 -0.00069 0.01976 0.00000
|
|
71 2S 0.00000 0.00000 0.10505 0.55588 0.00000
|
|
72 3S 0.00000 0.00000 0.07492 1.03384 0.00000
|
|
73 4S 0.00000 0.00000 -0.23958 -0.69207 0.00000
|
|
74 5S 0.00000 0.00000 0.32227 -0.34096 0.00000
|
|
75 6S 0.00000 0.00000 0.14399 -0.19691 0.00000
|
|
76 7PX 0.00000 0.00000 -0.00778 -0.02298 0.00000
|
|
77 7PY 0.00000 0.00000 0.03612 0.02900 0.00000
|
|
78 7PZ -0.01840 0.00929 0.00000 0.00000 -0.01222
|
|
79 8PX 0.00000 0.00000 -0.01242 -0.28200 0.00000
|
|
80 8PY 0.00000 0.00000 0.30251 0.58678 0.00000
|
|
81 8PZ -0.16192 0.06010 0.00000 0.00000 -0.10804
|
|
82 9PX 0.00000 0.00000 0.02742 0.10825 0.00000
|
|
83 9PY 0.00000 0.00000 -0.18245 -0.11663 0.00000
|
|
84 9PZ 0.08356 -0.04226 0.00000 0.00000 0.05744
|
|
85 10PX 0.00000 0.00000 0.11898 0.06113 0.00000
|
|
86 10PY 0.00000 0.00000 0.25679 -0.42778 0.00000
|
|
87 10PZ 0.01123 -0.09404 0.00000 0.00000 0.09157
|
|
88 11PX 0.00000 0.00000 0.08183 0.05828 0.00000
|
|
89 11PY 0.00000 0.00000 0.01532 -0.00613 0.00000
|
|
90 11PZ 0.06645 -0.01444 0.00000 0.00000 0.00836
|
|
91 12D 0 0.00000 0.00000 0.02137 -0.03500 0.00000
|
|
92 12D+1 -0.00527 0.00268 0.00000 0.00000 0.01083
|
|
93 12D-1 0.03856 -0.02401 0.00000 0.00000 0.01902
|
|
94 12D+2 0.00000 0.00000 0.01467 -0.04580 0.00000
|
|
95 12D-2 0.00000 0.00000 0.03549 0.00372 0.00000
|
|
96 13D 0 0.00000 0.00000 -0.14625 -0.06423 0.00000
|
|
97 13D+1 0.01116 0.00298 0.00000 0.00000 -0.02585
|
|
98 13D-1 -0.24386 0.10094 0.00000 0.00000 -0.15006
|
|
99 13D+2 0.00000 0.00000 -0.16628 -0.15694 0.00000
|
|
100 13D-2 0.00000 0.00000 -0.01822 -0.30727 0.00000
|
|
101 14D 0 0.00000 0.00000 -0.01609 0.17332 0.00000
|
|
102 14D+1 -0.02298 0.00017 0.00000 0.00000 0.05688
|
|
103 14D-1 0.05707 -0.09382 0.00000 0.00000 0.10358
|
|
104 14D+2 0.00000 0.00000 -0.07782 0.14498 0.00000
|
|
105 14D-2 0.00000 0.00000 0.09021 0.08418 0.00000
|
|
106 15F 0 0.04876 -0.03595 0.00000 0.00000 0.05406
|
|
107 15F+1 0.00000 0.00000 0.00349 0.03536 0.00000
|
|
108 15F-1 0.00000 0.00000 -0.08172 -0.09289 0.00000
|
|
109 15F+2 0.06348 -0.06043 0.00000 0.00000 0.07608
|
|
110 15F-2 0.02296 0.02127 0.00000 0.00000 -0.02420
|
|
111 15F+3 0.00000 0.00000 0.03751 0.13228 0.00000
|
|
112 15F-3 0.00000 0.00000 -0.08511 -0.02645 0.00000
|
|
113 16F 0 0.06678 -0.03066 0.00000 0.00000 0.01726
|
|
114 16F+1 0.00000 0.00000 0.00423 0.01234 0.00000
|
|
115 16F-1 0.00000 0.00000 -0.03459 0.11960 0.00000
|
|
116 16F+2 0.08730 -0.00165 0.00000 0.00000 0.02266
|
|
117 16F-2 -0.01112 -0.00308 0.00000 0.00000 0.02856
|
|
118 16F+3 0.00000 0.00000 -0.03050 0.08362 0.00000
|
|
119 16F-3 0.00000 0.00000 0.01968 -0.03107 0.00000
|
|
116 117 118 119
|
|
V V V V
|
|
Eigenvalues -- 7.46336 7.56154 8.20097 14.41332
|
|
1 1 O 1S -0.26143 0.07831 -0.19478 1.75052
|
|
2 2S -0.71498 -0.17403 -0.41972 6.78918
|
|
3 3S 0.26503 -0.47003 0.24180 -2.53610
|
|
4 4S 3.98282 3.21949 6.29803 -3.15996
|
|
5 5S 1.53360 0.44167 2.19210 -3.26677
|
|
6 6PX 0.49217 0.33488 0.15224 0.31397
|
|
7 6PY -0.13701 -0.02508 0.03858 -0.09531
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -1.53154 -0.72030 -1.59350 -2.77103
|
|
10 7PY 0.32306 0.21114 0.45420 0.42671
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -2.25979 -1.10262 -0.82502 -0.53247
|
|
13 8PY -0.81998 -0.24835 -3.32917 4.84032
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.07238 -0.01754 0.02755 0.11119
|
|
16 9PY -0.32120 0.05554 -0.59577 1.06042
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.13045 0.78918 -0.05468 -0.30490
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.41132 0.12329 1.23881 0.09647
|
|
22 10D-2 -0.30483 0.84735 -0.26842 -0.13418
|
|
23 11D 0 -0.46764 -1.04318 -0.56207 -0.07357
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 1.43418 -0.02437 -0.90638 1.26288
|
|
27 11D-2 0.05921 -1.23853 -0.13548 -0.27301
|
|
28 12D 0 -0.34932 -0.10061 -0.66436 1.05667
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.39329 -0.06256 -0.85763 0.95294
|
|
32 12D-2 0.28185 -0.07584 0.11057 0.29001
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.60353 0.26953 0.22878 0.32985
|
|
35 13F-1 -0.18193 -0.09152 -0.16235 -0.00033
|
|
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 -0.80705 -0.03140 -0.30831 -0.38575
|
|
39 13F-3 0.46773 0.34100 0.15905 0.31512
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.08747 0.04701 -0.12334 -0.26875
|
|
42 14F-1 0.04772 0.08434 0.43240 -0.32288
|
|
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 -0.00729 -0.17573 0.40529 0.30791
|
|
46 14F-3 -0.28753 0.45002 0.39757 -0.72412
|
|
47 2 H 1S -1.07513 -0.73326 0.20455 0.01756
|
|
48 2S -3.17849 -1.90134 -3.10736 -3.86744
|
|
49 3S -0.31186 -0.17189 0.07251 -1.69274
|
|
50 4S 0.03381 -0.02552 0.09666 -0.28243
|
|
51 5PX -1.15902 -0.42077 -0.70832 -0.93370
|
|
52 5PY 0.36142 -0.11826 -0.00288 0.28286
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX -0.32052 -0.59340 -1.74108 -3.13388
|
|
55 6PY 0.83517 -0.48313 0.34369 0.71952
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.01396 -0.17930 0.02916 -1.03615
|
|
58 7PY 0.03642 -0.25449 -0.09539 0.43175
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.09006 -0.06478 0.48676 0.58136
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.01200 0.02432 -0.61816 -0.91006
|
|
64 8D-2 0.24392 -0.33341 0.19824 0.49848
|
|
65 9D 0 -0.19483 -0.07552 0.07327 0.43324
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.27652 -0.20476 -0.16459 -0.65025
|
|
69 9D-2 0.11480 -0.23099 -0.01609 0.30186
|
|
70 3 Cl 1S 0.02010 -0.01145 -0.01843 -0.00380
|
|
71 2S 0.48699 -0.40381 -0.59172 0.03865
|
|
72 3S 0.96585 -0.64837 -0.96404 -0.12937
|
|
73 4S -0.54738 0.68474 1.08940 -0.52516
|
|
74 5S -1.34495 -0.87587 -3.51588 5.62074
|
|
75 6S -1.01783 -0.18609 -1.61274 3.04775
|
|
76 7PX 0.01925 -0.01584 0.00982 -0.00127
|
|
77 7PY -0.01138 -0.06683 -0.13966 0.14897
|
|
78 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
79 8PX 0.19989 -0.17318 0.15726 0.05494
|
|
80 8PY 0.16675 -1.06390 -2.36724 2.39225
|
|
81 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
82 9PX -0.07783 0.07664 -0.04440 0.00547
|
|
83 9PY 0.00946 0.30843 0.60390 -0.62745
|
|
84 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
85 10PX 0.23401 0.26859 0.10949 -0.01684
|
|
86 10PY -1.22882 -0.44288 -2.23215 4.03173
|
|
87 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
88 11PX 0.00694 0.01255 0.00874 -0.09528
|
|
89 11PY -0.18222 -0.02546 -0.21968 0.43123
|
|
90 11PZ 0.00000 0.00000 0.00000 0.00000
|
|
91 12D 0 -0.05723 0.01892 0.05767 0.00198
|
|
92 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
93 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
94 12D+2 -0.08381 0.05513 0.07495 -0.01653
|
|
95 12D-2 -0.03129 0.00079 0.00912 0.02536
|
|
96 13D 0 0.05662 0.30900 0.58462 -0.74869
|
|
97 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
98 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
99 13D+2 -0.01205 0.48995 1.06287 -1.23630
|
|
100 13D-2 0.21839 -0.16402 0.15405 0.02307
|
|
101 14D 0 0.24310 0.01984 0.26429 -0.57547
|
|
102 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
103 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
104 14D+2 0.42475 0.01474 0.42072 -0.95171
|
|
105 14D-2 0.13766 0.22047 0.04444 -0.00180
|
|
106 15F 0 0.00000 0.00000 0.00000 0.00000
|
|
107 15F+1 -0.01964 0.04274 -0.02377 0.00293
|
|
108 15F-1 -0.08161 0.13074 0.17263 -0.09535
|
|
109 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 0.02393 0.16886 -0.05466 -0.02669
|
|
112 15F-3 -0.17227 0.18067 0.23637 -0.13913
|
|
113 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
114 16F+1 0.01364 -0.01783 0.02286 0.01179
|
|
115 16F-1 0.12275 0.03185 0.08100 -0.26853
|
|
116 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 -0.14392 -0.02969 -0.04601 0.02530
|
|
119 16F-3 0.11432 0.00595 0.13351 -0.27872
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00034
|
|
2 2S -0.12277 0.28204
|
|
3 3S 0.01067 0.07808 0.02377
|
|
4 4S -0.08393 0.21570 0.06097 0.20445
|
|
5 5S -0.01189 0.03232 0.00928 0.03761 0.00951
|
|
6 6PX -0.01121 0.02842 0.00883 0.08166 0.02310
|
|
7 6PY -0.00980 0.02327 0.00799 0.02789 0.00585
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00899 0.03131 0.00999 0.09685 0.02774
|
|
10 7PY -0.00813 0.02508 0.00910 0.03330 0.00732
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00750 0.02213 0.00679 0.05413 0.01538
|
|
13 8PY -0.00803 0.01878 0.00658 0.02354 0.00573
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00015 0.00038 0.00014 0.00321 0.00129
|
|
16 9PY -0.00056 0.00080 0.00030 0.00039 -0.00015
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00010 -0.00004 0.00003 0.00120 0.00039
|
|
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 -0.00019 0.00072 0.00023 -0.00087 -0.00043
|
|
22 10D-2 0.00030 -0.00082 -0.00025 -0.00059 0.00003
|
|
23 11D 0 0.00163 -0.00260 -0.00060 0.00001 0.00034
|
|
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 -0.00010 -0.00013 0.00008 -0.00242 -0.00092
|
|
27 11D-2 0.00163 -0.00382 -0.00114 -0.00497 -0.00072
|
|
28 12D 0 -0.00019 -0.00020 -0.00004 -0.00101 -0.00028
|
|
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 -0.00088 0.00137 0.00052 0.00212 0.00063
|
|
32 12D-2 0.00129 -0.00352 -0.00103 -0.00500 -0.00097
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00011 0.00017 0.00004 -0.00042 -0.00016
|
|
35 13F-1 -0.00007 0.00008 0.00000 -0.00007 -0.00003
|
|
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 0.00018 -0.00041 -0.00011 -0.00023 0.00004
|
|
39 13F-3 -0.00029 0.00064 0.00016 0.00019 -0.00002
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00014 0.00018 0.00005 -0.00029 -0.00009
|
|
42 14F-1 -0.00016 0.00046 0.00010 0.00033 0.00007
|
|
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 0.00038 -0.00070 -0.00023 -0.00157 -0.00033
|
|
46 14F-3 -0.00077 0.00190 0.00050 0.00175 0.00029
|
|
47 2 H 1S -0.01162 0.02770 0.00741 -0.01145 -0.00785
|
|
48 2S 0.00061 -0.00151 -0.00111 -0.06001 -0.02028
|
|
49 3S 0.01010 -0.02636 -0.00765 -0.03384 -0.00934
|
|
50 4S 0.00036 -0.00067 -0.00022 -0.00047 -0.00008
|
|
51 5PX -0.00201 0.00537 0.00148 0.00078 -0.00049
|
|
52 5PY 0.00017 -0.00057 -0.00010 0.00091 0.00034
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00114 -0.00080 -0.00028 -0.00997 -0.00318
|
|
55 6PY -0.00047 0.00096 0.00046 0.00503 0.00135
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00229 -0.00517 -0.00144 -0.00354 -0.00072
|
|
58 7PY -0.00075 0.00212 0.00067 0.00263 0.00087
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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112 15F-3 0.00028 0.00000 0.00000 0.00049 0.00002
|
|
113 16F 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
114 16F+1 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
115 16F-1 0.00008 0.00000 0.00000 0.00013 0.00005
|
|
116 16F+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 -0.00002 0.00000 0.00000 -0.00003 0.00000
|
|
119 16F-3 0.00008 0.00000 0.00000 0.00013 0.00004
|
|
96 97 98 99 100
|
|
96 13D 0 0.00072
|
|
97 13D+1 0.00000 0.00000
|
|
98 13D-1 0.00000 -0.00001 0.00065
|
|
99 13D+2 0.00119 0.00000 0.00000 0.00198
|
|
100 13D-2 0.00017 0.00000 0.00000 0.00024 0.00043
|
|
101 14D 0 -0.00003 0.00000 0.00000 -0.00007 0.00009
|
|
102 14D+1 0.00000 0.00001 0.00002 0.00000 0.00000
|
|
103 14D-1 0.00000 0.00002 -0.00015 0.00000 0.00000
|
|
104 14D+2 -0.00008 0.00000 0.00000 -0.00013 0.00011
|
|
105 14D-2 0.00005 0.00000 0.00000 0.00010 -0.00006
|
|
106 15F 0 0.00000 0.00001 -0.00015 0.00000 0.00000
|
|
107 15F+1 -0.00001 0.00000 0.00000 -0.00002 -0.00004
|
|
108 15F-1 0.00027 0.00000 0.00000 0.00044 0.00003
|
|
109 15F+2 0.00000 0.00001 -0.00020 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
111 15F+3 -0.00005 0.00000 0.00000 -0.00005 -0.00016
|
|
112 15F-3 0.00033 0.00000 0.00000 0.00056 0.00003
|
|
113 16F 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
114 16F+1 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
115 16F-1 0.00011 0.00000 0.00000 0.00018 0.00007
|
|
116 16F+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 -0.00003 0.00000 0.00000 -0.00004 0.00000
|
|
119 16F-3 0.00010 0.00000 0.00000 0.00017 0.00006
|
|
101 102 103 104 105
|
|
101 14D 0 0.00006
|
|
102 14D+1 0.00000 0.00001
|
|
103 14D-1 0.00000 0.00004 0.00015
|
|
104 14D+2 0.00006 0.00000 0.00000 0.00010
|
|
105 14D-2 -0.00005 0.00000 0.00000 -0.00005 0.00004
|
|
106 15F 0 0.00000 0.00001 0.00008 0.00000 0.00000
|
|
107 15F+1 -0.00002 0.00000 0.00000 -0.00001 0.00001
|
|
108 15F-1 -0.00003 0.00000 0.00000 -0.00005 0.00003
|
|
109 15F+2 0.00000 0.00001 0.00010 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 -0.00006 0.00000 0.00000 -0.00004 0.00004
|
|
112 15F-3 -0.00004 0.00000 0.00000 -0.00007 0.00004
|
|
113 16F 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
114 16F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
115 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
116 16F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00001 0.00002 0.00000 0.00000
|
|
118 16F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
106 107 108 109 110
|
|
106 15F 0 0.00005
|
|
107 15F+1 0.00000 0.00001
|
|
108 15F-1 0.00000 0.00000 0.00010
|
|
109 15F+2 0.00007 0.00000 0.00000 0.00008
|
|
110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
112 15F-3 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 16F-1 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
116 16F+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
117 16F-2 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
118 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 15F+3 0.00008
|
|
112 15F-3 0.00000 0.00017
|
|
113 16F 0 0.00000 0.00000 0.00001
|
|
114 16F+1 0.00001 0.00000 0.00000 0.00000
|
|
115 16F-1 -0.00003 0.00005 0.00000 0.00000 0.00003
|
|
116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 0.00001 -0.00001 0.00000 0.00000 -0.00001
|
|
119 16F-3 -0.00001 0.00004 0.00000 0.00000 0.00002
|
|
116 117 118 119
|
|
116 16F+2 0.00000
|
|
117 16F-2 0.00000 0.00000
|
|
118 16F+3 0.00000 0.00000 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00000 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00034
|
|
2 2S -0.12277 0.28204
|
|
3 3S 0.01067 0.07808 0.02377
|
|
4 4S -0.08393 0.21570 0.06097 0.20445
|
|
5 5S -0.01189 0.03232 0.00928 0.03761 0.00951
|
|
6 6PX -0.01121 0.02842 0.00883 0.08166 0.02310
|
|
7 6PY -0.00980 0.02327 0.00799 0.02789 0.00585
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00899 0.03131 0.00999 0.09685 0.02774
|
|
10 7PY -0.00813 0.02508 0.00910 0.03330 0.00732
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00750 0.02213 0.00679 0.05413 0.01538
|
|
13 8PY -0.00803 0.01878 0.00658 0.02354 0.00573
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00015 0.00038 0.00014 0.00321 0.00129
|
|
16 9PY -0.00056 0.00080 0.00030 0.00039 -0.00015
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00010 -0.00004 0.00003 0.00120 0.00039
|
|
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 -0.00019 0.00072 0.00023 -0.00087 -0.00043
|
|
22 10D-2 0.00030 -0.00082 -0.00025 -0.00059 0.00003
|
|
23 11D 0 0.00163 -0.00260 -0.00060 0.00001 0.00034
|
|
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 -0.00010 -0.00013 0.00008 -0.00242 -0.00092
|
|
27 11D-2 0.00163 -0.00382 -0.00114 -0.00497 -0.00072
|
|
28 12D 0 -0.00019 -0.00020 -0.00004 -0.00101 -0.00028
|
|
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 -0.00088 0.00137 0.00052 0.00212 0.00063
|
|
32 12D-2 0.00129 -0.00352 -0.00103 -0.00500 -0.00097
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00011 0.00017 0.00004 -0.00042 -0.00016
|
|
35 13F-1 -0.00007 0.00008 0.00000 -0.00007 -0.00003
|
|
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 0.00018 -0.00041 -0.00011 -0.00023 0.00004
|
|
39 13F-3 -0.00029 0.00064 0.00016 0.00019 -0.00002
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00014 0.00018 0.00005 -0.00029 -0.00009
|
|
42 14F-1 -0.00016 0.00046 0.00010 0.00033 0.00007
|
|
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 0.00038 -0.00070 -0.00023 -0.00157 -0.00033
|
|
46 14F-3 -0.00077 0.00190 0.00050 0.00175 0.00029
|
|
47 2 H 1S -0.01162 0.02770 0.00741 -0.01145 -0.00785
|
|
48 2S 0.00061 -0.00151 -0.00111 -0.06001 -0.02028
|
|
49 3S 0.01010 -0.02636 -0.00765 -0.03384 -0.00934
|
|
50 4S 0.00036 -0.00067 -0.00022 -0.00047 -0.00008
|
|
51 5PX -0.00201 0.00537 0.00148 0.00078 -0.00049
|
|
52 5PY 0.00017 -0.00057 -0.00010 0.00091 0.00034
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00114 -0.00080 -0.00028 -0.00997 -0.00318
|
|
55 6PY -0.00047 0.00096 0.00046 0.00503 0.00135
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00229 -0.00517 -0.00144 -0.00354 -0.00072
|
|
58 7PY -0.00075 0.00212 0.00067 0.00263 0.00087
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00017 -0.00031 -0.00008 0.00052 0.00021
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 -0.00034 0.00059 0.00016 -0.00066 -0.00033
|
|
64 8D-2 0.00007 -0.00023 -0.00004 0.00057 0.00022
|
|
65 9D 0 -0.00029 0.00031 0.00008 0.00039 0.00003
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00036 0.00025 0.00011 0.00010 -0.00007
|
|
69 9D-2 -0.00022 0.00016 0.00009 0.00109 0.00036
|
|
70 3 Cl 1S 0.00062 -0.00179 -0.00067 -0.00436 -0.00012
|
|
71 2S -0.00259 0.00781 0.00277 0.01625 0.00010
|
|
72 3S 0.00556 -0.01617 -0.00583 -0.02755 0.00313
|
|
73 4S 0.00133 -0.00412 -0.00126 -0.00406 0.00050
|
|
74 5S 0.00903 -0.02584 -0.00760 -0.03166 0.00001
|
|
75 6S 0.00254 -0.00796 -0.00200 -0.00848 -0.00158
|
|
76 7PX -0.00078 0.00247 0.00079 0.00482 0.00977
|
|
77 7PY 0.00460 -0.01176 -0.00220 0.00554 0.00384
|
|
78 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 8PX 0.00198 -0.00534 -0.00176 -0.01700 -0.02527
|
|
80 8PY -0.00666 0.01465 0.00207 -0.00202 -0.00417
|
|
81 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 9PX 0.00096 -0.00273 -0.00090 -0.00842 -0.01197
|
|
83 9PY -0.00367 0.00751 0.00119 0.00166 -0.00128
|
|
84 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10PX 0.00321 -0.00939 -0.00292 -0.02173 -0.01827
|
|
86 10PY 0.00324 -0.01109 -0.00380 -0.01693 -0.00449
|
|
87 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 11PX 0.00042 -0.00110 -0.00035 -0.00275 -0.00141
|
|
89 11PY 0.00076 -0.00213 -0.00057 -0.00233 -0.00061
|
|
90 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12D 0 0.00148 -0.00347 -0.00084 -0.00201 -0.00016
|
|
92 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 12D+2 0.00262 -0.00620 -0.00152 -0.00398 -0.00036
|
|
95 12D-2 -0.00076 0.00216 0.00067 0.00489 0.00127
|
|
96 13D 0 0.00116 -0.00313 -0.00072 -0.00082 0.00014
|
|
97 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 13D+2 0.00211 -0.00571 -0.00135 -0.00213 0.00017
|
|
100 13D-2 -0.00094 0.00271 0.00085 0.00602 0.00156
|
|
101 14D 0 -0.00050 0.00164 0.00046 0.00188 0.00025
|
|
102 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 14D+2 -0.00076 0.00278 0.00078 0.00292 0.00069
|
|
105 14D-2 0.00023 -0.00096 -0.00026 -0.00117 -0.00017
|
|
106 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15F+1 0.00008 -0.00025 -0.00008 -0.00058 -0.00010
|
|
108 15F-1 0.00070 -0.00198 -0.00050 -0.00113 -0.00010
|
|
109 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00029 -0.00090 -0.00028 -0.00205 -0.00036
|
|
112 15F-3 0.00091 -0.00262 -0.00067 -0.00163 -0.00017
|
|
113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 16F+1 0.00000 0.00008 0.00002 0.00015 0.00010
|
|
115 16F-1 -0.00016 0.00026 0.00010 0.00081 0.00017
|
|
116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 -0.00003 0.00014 0.00003 0.00011 0.00008
|
|
119 16F-3 -0.00011 0.00017 0.00008 0.00067 0.00023
|
|
6 7 8 9 10
|
|
6 6PX 0.09770
|
|
7 6PY 0.00693 0.06468
|
|
8 6PZ 0.00000 0.00000 0.13472
|
|
9 7PX 0.11843 0.00846 0.00000 0.14361
|
|
10 7PY 0.00984 0.08467 0.00000 0.01209 0.11098
|
|
11 7PZ 0.00000 0.00000 0.17142 0.00000 0.00000
|
|
12 8PX 0.06087 0.00458 0.00000 0.07374 0.00638
|
|
13 8PY 0.00694 0.05944 0.00000 0.00852 0.07786
|
|
14 8PZ 0.00000 0.00000 0.12873 0.00000 0.00000
|
|
15 9PX 0.00471 -0.00016 0.00000 0.00573 -0.00015
|
|
16 9PY -0.00094 0.00401 0.00000 -0.00114 0.00525
|
|
17 9PZ 0.00000 0.00000 0.01333 0.00000 0.00000
|
|
18 10D 0 0.00179 0.00081 0.00000 0.00218 0.00109
|
|
19 10D+1 0.00000 0.00000 -0.00182 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
21 10D+2 -0.00256 0.00170 0.00000 -0.00312 0.00219
|
|
22 10D-2 0.00011 -0.00100 0.00000 0.00015 -0.00129
|
|
23 11D 0 0.00227 0.00271 0.00000 0.00281 0.00366
|
|
24 11D+1 0.00000 0.00000 -0.00417 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00472 0.00000 0.00000
|
|
26 11D+2 -0.00513 0.00673 0.00000 -0.00620 0.00879
|
|
27 11D-2 -0.00336 -0.00271 0.00000 -0.00404 -0.00354
|
|
28 12D 0 -0.00175 0.00171 0.00000 -0.00211 0.00224
|
|
29 12D+1 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.00625 0.00000 0.00000
|
|
31 12D+2 0.00073 0.00629 0.00000 0.00090 0.00825
|
|
32 12D-2 -0.00408 -0.00090 0.00000 -0.00491 -0.00117
|
|
33 13F 0 0.00000 0.00000 -0.00137 0.00000 0.00000
|
|
34 13F+1 -0.00087 0.00003 0.00000 -0.00106 0.00002
|
|
35 13F-1 -0.00001 -0.00097 0.00000 -0.00002 -0.00128
|
|
36 13F+2 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
38 13F+3 0.00006 0.00010 0.00000 0.00008 0.00014
|
|
39 13F-3 -0.00029 -0.00056 0.00000 -0.00036 -0.00076
|
|
40 14F 0 0.00000 0.00000 -0.00209 0.00000 0.00000
|
|
41 14F+1 -0.00069 0.00019 0.00000 -0.00084 0.00024
|
|
42 14F-1 0.00025 -0.00110 0.00000 0.00029 -0.00145
|
|
43 14F+2 0.00000 0.00000 -0.00238 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
45 14F+3 -0.00153 -0.00112 0.00000 -0.00185 -0.00148
|
|
46 14F-3 0.00099 -0.00127 0.00000 0.00118 -0.00169
|
|
47 2 H 1S -0.05056 0.00935 0.00000 -0.06173 0.01103
|
|
48 2S -0.09483 0.00445 0.00000 -0.11521 0.00460
|
|
49 3S -0.02333 -0.00694 0.00000 -0.02810 -0.00889
|
|
50 4S 0.00037 -0.00154 0.00000 0.00045 -0.00200
|
|
51 5PX -0.00496 0.00140 0.00000 -0.00608 0.00166
|
|
52 5PY 0.00177 0.00178 0.00000 0.00216 0.00238
|
|
53 5PZ 0.00000 0.00000 0.00397 0.00000 0.00000
|
|
54 6PX -0.01528 0.00109 0.00000 -0.01855 0.00125
|
|
55 6PY 0.00581 0.00641 0.00000 0.00708 0.00848
|
|
56 6PZ 0.00000 0.00000 0.01148 0.00000 0.00000
|
|
57 7PX 0.00025 -0.00120 0.00000 0.00036 -0.00146
|
|
58 7PY 0.00133 0.00326 0.00000 0.00161 0.00426
|
|
59 7PZ 0.00000 0.00000 0.00553 0.00000 0.00000
|
|
60 8D 0 0.00121 -0.00020 0.00000 0.00147 -0.00024
|
|
61 8D+1 0.00000 0.00000 0.00194 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
63 8D+2 -0.00186 0.00079 0.00000 -0.00227 0.00101
|
|
64 8D-2 0.00100 0.00089 0.00000 0.00122 0.00118
|
|
65 9D 0 0.00035 -0.00016 0.00000 0.00042 -0.00021
|
|
66 9D+1 0.00000 0.00000 0.00309 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
68 9D+2 -0.00024 0.00097 0.00000 -0.00029 0.00127
|
|
69 9D-2 0.00117 0.00196 0.00000 0.00142 0.00259
|
|
70 3 Cl 1S -0.00010 -0.00203 0.00000 -0.00005 -0.00256
|
|
71 2S 0.00057 0.00652 0.00000 0.00045 0.00824
|
|
72 3S -0.00033 -0.01358 0.00000 -0.00011 -0.01820
|
|
73 4S 0.00049 0.00070 0.00000 0.00065 0.00088
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81 8PZ 0.00000 0.00000 -0.15540 0.00000 0.00000
|
|
82 9PX -0.01392 -0.00079 0.00000 0.14912 0.00112
|
|
83 9PY -0.00084 0.03124 0.00000 0.00183 0.05927
|
|
84 9PZ 0.00000 0.00000 -0.01461 0.00000 0.00000
|
|
85 10PX -0.08912 -0.00124 0.00000 0.19485 0.00364
|
|
86 10PY 0.00037 -0.02505 0.00000 -0.00226 0.04217
|
|
87 10PZ 0.00000 0.00000 -0.08897 0.00000 0.00000
|
|
88 11PX -0.00527 -0.00061 0.00000 0.01050 0.00105
|
|
89 11PY -0.00059 0.00045 0.00000 0.00144 -0.00194
|
|
90 11PZ 0.00000 0.00000 -0.00602 0.00000 0.00000
|
|
91 12D 0 -0.00012 0.00318 0.00000 0.00035 -0.00778
|
|
92 12D+1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
93 12D-1 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
94 12D+2 0.00002 0.00549 0.00000 -0.00013 -0.01336
|
|
95 12D-2 0.00098 0.00049 0.00000 0.00001 -0.00129
|
|
96 13D 0 -0.00049 0.00664 0.00000 0.00091 -0.00946
|
|
97 13D+1 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
98 13D-1 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
99 13D+2 0.00012 0.01117 0.00000 0.00007 -0.01579
|
|
100 13D-2 -0.00137 0.00087 0.00000 -0.00035 -0.00181
|
|
101 14D 0 -0.00103 0.00048 0.00000 0.00265 0.00044
|
|
102 14D+1 0.00000 0.00000 0.00095 0.00000 0.00000
|
|
103 14D-1 0.00000 0.00000 0.00234 0.00000 0.00000
|
|
104 14D+2 0.00038 0.00103 0.00000 -0.00038 0.00071
|
|
105 14D-2 0.00070 0.00068 0.00000 -0.00180 -0.00069
|
|
106 15F 0 0.00000 0.00000 0.00056 0.00000 0.00000
|
|
107 15F+1 0.00025 -0.00005 0.00000 -0.00072 0.00012
|
|
108 15F-1 0.00000 0.00154 0.00000 -0.00001 -0.00345
|
|
109 15F+2 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
111 15F+3 0.00091 -0.00011 0.00000 -0.00270 0.00037
|
|
112 15F-3 0.00000 0.00186 0.00000 -0.00003 -0.00435
|
|
113 16F 0 0.00000 0.00000 0.00097 0.00000 0.00000
|
|
114 16F+1 0.00064 -0.00001 0.00000 -0.00095 0.00003
|
|
115 16F-1 -0.00022 0.00164 0.00000 0.00044 -0.00138
|
|
116 16F+2 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
118 16F+3 0.00128 -0.00022 0.00000 -0.00087 0.00026
|
|
119 16F-3 0.00042 0.00200 0.00000 -0.00072 -0.00136
|
|
81 82 83 84 85
|
|
81 8PZ 0.32409
|
|
82 9PX 0.00000 0.07298
|
|
83 9PY 0.00000 0.00089 0.03133
|
|
84 9PZ 0.15069 0.00000 0.00000 0.07359
|
|
85 10PX 0.00000 0.09102 0.00195 0.00000 0.11992
|
|
86 10PY 0.00000 -0.00104 0.01869 0.00000 0.00062
|
|
87 10PZ 0.19553 0.00000 0.00000 0.09120 0.00000
|
|
88 11PX 0.00000 0.00488 0.00045 0.00000 0.00667
|
|
89 11PY 0.00000 0.00068 -0.00095 0.00000 0.00107
|
|
90 11PZ 0.01194 0.00000 0.00000 0.00553 0.00000
|
|
91 12D 0 0.00000 0.00016 -0.00360 0.00000 0.00018
|
|
92 12D+1 -0.00043 0.00000 0.00000 -0.00020 0.00000
|
|
93 12D-1 -0.00166 0.00000 0.00000 -0.00072 0.00000
|
|
94 12D+2 0.00000 -0.00007 -0.00621 0.00000 -0.00008
|
|
95 12D-2 0.00000 0.00005 -0.00047 0.00000 -0.00062
|
|
96 13D 0 0.00000 0.00041 -0.00415 0.00000 0.00035
|
|
97 13D+1 -0.00101 0.00000 0.00000 -0.00047 0.00000
|
|
98 13D-1 -0.00215 0.00000 0.00000 -0.00107 0.00000
|
|
99 13D+2 0.00000 0.00003 -0.00694 0.00000 -0.00023
|
|
100 13D-2 0.00000 -0.00027 -0.00067 0.00000 -0.00097
|
|
101 14D 0 0.00000 0.00125 0.00029 0.00000 0.00142
|
|
102 14D+1 -0.00218 0.00000 0.00000 -0.00102 0.00000
|
|
103 14D-1 -0.00543 0.00000 0.00000 -0.00254 0.00000
|
|
104 14D+2 0.00000 -0.00017 0.00046 0.00000 -0.00049
|
|
105 14D-2 0.00000 -0.00085 -0.00032 0.00000 -0.00096
|
|
106 15F 0 -0.00162 0.00000 0.00000 -0.00077 0.00000
|
|
107 15F+1 0.00000 -0.00034 0.00004 0.00000 -0.00036
|
|
108 15F-1 0.00000 -0.00001 -0.00159 0.00000 -0.00002
|
|
109 15F+2 -0.00206 0.00000 0.00000 -0.00098 0.00000
|
|
110 15F-2 -0.00004 0.00000 0.00000 -0.00002 0.00000
|
|
111 15F+3 0.00000 -0.00128 0.00011 0.00000 -0.00136
|
|
112 15F-3 0.00000 -0.00002 -0.00201 0.00000 -0.00001
|
|
113 16F 0 -0.00117 0.00000 0.00000 -0.00052 0.00000
|
|
114 16F+1 0.00000 -0.00043 0.00001 0.00000 -0.00059
|
|
115 16F-1 0.00000 0.00020 -0.00054 0.00000 0.00017
|
|
116 16F+2 -0.00037 0.00000 0.00000 -0.00013 0.00000
|
|
117 16F-2 -0.00084 0.00000 0.00000 -0.00039 0.00000
|
|
118 16F+3 0.00000 -0.00035 0.00011 0.00000 -0.00053
|
|
119 16F-3 0.00000 -0.00034 -0.00051 0.00000 -0.00052
|
|
86 87 88 89 90
|
|
86 10PY 0.01523
|
|
87 10PZ 0.00000 0.12082
|
|
88 11PX 0.00047 0.00000 0.00041
|
|
89 11PY -0.00034 0.00000 0.00007 0.00010
|
|
90 11PZ 0.00000 0.00784 0.00000 0.00000 0.00058
|
|
91 12D 0 -0.00229 0.00000 -0.00003 0.00015 0.00000
|
|
92 12D+1 0.00000 -0.00024 0.00000 0.00000 -0.00001
|
|
93 12D-1 0.00000 -0.00219 0.00000 0.00000 -0.00033
|
|
94 12D+2 -0.00387 0.00000 -0.00006 0.00026 0.00000
|
|
95 12D-2 -0.00093 0.00000 -0.00013 -0.00007 0.00000
|
|
96 13D 0 -0.00294 0.00000 -0.00006 0.00016 0.00000
|
|
97 13D+1 0.00000 -0.00058 0.00000 0.00000 -0.00003
|
|
98 13D-1 0.00000 -0.00264 0.00000 0.00000 -0.00038
|
|
99 13D+2 -0.00485 0.00000 -0.00012 0.00026 0.00000
|
|
100 13D-2 -0.00118 0.00000 -0.00017 -0.00008 0.00000
|
|
101 14D 0 -0.00013 0.00000 0.00005 -0.00004 0.00000
|
|
102 14D+1 0.00000 -0.00132 0.00000 0.00000 -0.00008
|
|
103 14D-1 0.00000 -0.00288 0.00000 0.00000 -0.00011
|
|
104 14D+2 -0.00015 0.00000 -0.00005 -0.00009 0.00000
|
|
105 14D-2 -0.00003 0.00000 -0.00004 0.00004 0.00000
|
|
106 15F 0 0.00000 -0.00063 0.00000 0.00000 0.00002
|
|
107 15F+1 0.00011 0.00000 -0.00001 0.00001 0.00000
|
|
108 15F-1 -0.00098 0.00000 -0.00002 0.00007 0.00000
|
|
109 15F+2 0.00000 -0.00079 0.00000 0.00000 0.00003
|
|
110 15F-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00038 0.00000 -0.00003 0.00003 0.00000
|
|
112 15F-3 -0.00122 0.00000 -0.00002 0.00009 0.00000
|
|
113 16F 0 0.00000 -0.00076 0.00000 0.00000 -0.00006
|
|
114 16F+1 0.00000 0.00000 -0.00003 -0.00001 0.00000
|
|
115 16F-1 -0.00049 0.00000 -0.00001 0.00002 0.00000
|
|
116 16F+2 0.00000 -0.00031 0.00000 0.00000 -0.00003
|
|
117 16F-2 0.00000 -0.00049 0.00000 0.00000 -0.00003
|
|
118 16F+3 0.00007 0.00000 -0.00003 -0.00001 0.00000
|
|
119 16F-3 -0.00047 0.00000 -0.00005 0.00001 0.00000
|
|
91 92 93 94 95
|
|
91 12D 0 0.00049
|
|
92 12D+1 0.00000 0.00000
|
|
93 12D-1 0.00000 -0.00001 0.00052
|
|
94 12D+2 0.00085 0.00000 0.00000 0.00146
|
|
95 12D-2 0.00004 0.00000 0.00000 0.00004 0.00029
|
|
96 13D 0 0.00058 0.00000 0.00000 0.00099 0.00013
|
|
97 13D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
98 13D-1 0.00000 -0.00001 0.00058 0.00000 0.00000
|
|
99 13D+2 0.00097 0.00000 0.00000 0.00166 0.00017
|
|
100 13D-2 0.00007 0.00000 0.00000 0.00008 0.00035
|
|
101 14D 0 -0.00005 0.00000 0.00000 -0.00010 0.00008
|
|
102 14D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
103 14D-1 0.00000 0.00001 -0.00014 0.00000 0.00000
|
|
104 14D+2 -0.00009 0.00000 0.00000 -0.00016 0.00010
|
|
105 14D-2 0.00006 0.00000 0.00000 0.00011 -0.00006
|
|
106 15F 0 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
107 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
108 15F-1 0.00022 0.00000 0.00000 0.00039 0.00002
|
|
109 15F+2 0.00000 0.00001 -0.00018 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
111 15F+3 -0.00001 0.00000 0.00000 0.00000 -0.00013
|
|
112 15F-3 0.00028 0.00000 0.00000 0.00049 0.00002
|
|
113 16F 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
114 16F+1 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
115 16F-1 0.00008 0.00000 0.00000 0.00013 0.00005
|
|
116 16F+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 -0.00002 0.00000 0.00000 -0.00003 0.00000
|
|
119 16F-3 0.00008 0.00000 0.00000 0.00013 0.00004
|
|
96 97 98 99 100
|
|
96 13D 0 0.00072
|
|
97 13D+1 0.00000 0.00000
|
|
98 13D-1 0.00000 -0.00001 0.00065
|
|
99 13D+2 0.00119 0.00000 0.00000 0.00198
|
|
100 13D-2 0.00017 0.00000 0.00000 0.00024 0.00043
|
|
101 14D 0 -0.00003 0.00000 0.00000 -0.00007 0.00009
|
|
102 14D+1 0.00000 0.00001 0.00002 0.00000 0.00000
|
|
103 14D-1 0.00000 0.00002 -0.00015 0.00000 0.00000
|
|
104 14D+2 -0.00008 0.00000 0.00000 -0.00013 0.00011
|
|
105 14D-2 0.00005 0.00000 0.00000 0.00010 -0.00006
|
|
106 15F 0 0.00000 0.00001 -0.00015 0.00000 0.00000
|
|
107 15F+1 -0.00001 0.00000 0.00000 -0.00002 -0.00004
|
|
108 15F-1 0.00027 0.00000 0.00000 0.00044 0.00003
|
|
109 15F+2 0.00000 0.00001 -0.00020 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
111 15F+3 -0.00005 0.00000 0.00000 -0.00005 -0.00016
|
|
112 15F-3 0.00033 0.00000 0.00000 0.00056 0.00003
|
|
113 16F 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
114 16F+1 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
115 16F-1 0.00011 0.00000 0.00000 0.00018 0.00007
|
|
116 16F+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 -0.00003 0.00000 0.00000 -0.00004 0.00000
|
|
119 16F-3 0.00010 0.00000 0.00000 0.00017 0.00006
|
|
101 102 103 104 105
|
|
101 14D 0 0.00006
|
|
102 14D+1 0.00000 0.00001
|
|
103 14D-1 0.00000 0.00004 0.00015
|
|
104 14D+2 0.00006 0.00000 0.00000 0.00010
|
|
105 14D-2 -0.00005 0.00000 0.00000 -0.00005 0.00004
|
|
106 15F 0 0.00000 0.00001 0.00008 0.00000 0.00000
|
|
107 15F+1 -0.00002 0.00000 0.00000 -0.00001 0.00001
|
|
108 15F-1 -0.00003 0.00000 0.00000 -0.00005 0.00003
|
|
109 15F+2 0.00000 0.00001 0.00010 0.00000 0.00000
|
|
110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 -0.00006 0.00000 0.00000 -0.00004 0.00004
|
|
112 15F-3 -0.00004 0.00000 0.00000 -0.00007 0.00004
|
|
113 16F 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
114 16F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
115 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
116 16F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00001 0.00002 0.00000 0.00000
|
|
118 16F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
106 107 108 109 110
|
|
106 15F 0 0.00005
|
|
107 15F+1 0.00000 0.00001
|
|
108 15F-1 0.00000 0.00000 0.00010
|
|
109 15F+2 0.00007 0.00000 0.00000 0.00008
|
|
110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
112 15F-3 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 16F-1 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
116 16F+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
117 16F-2 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
118 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 15F+3 0.00008
|
|
112 15F-3 0.00000 0.00017
|
|
113 16F 0 0.00000 0.00000 0.00001
|
|
114 16F+1 0.00001 0.00000 0.00000 0.00000
|
|
115 16F-1 -0.00003 0.00005 0.00000 0.00000 0.00003
|
|
116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 0.00001 -0.00001 0.00000 0.00000 -0.00001
|
|
119 16F-3 -0.00001 0.00004 0.00000 0.00000 0.00002
|
|
116 117 118 119
|
|
116 16F+2 0.00000
|
|
117 16F-2 0.00000 0.00000
|
|
118 16F+3 0.00000 0.00000 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00000 0.00002
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00068
|
|
2 2S -0.02519 0.56407
|
|
3 3S 0.01130 0.11783 0.04754
|
|
4 4S -0.02481 0.35781 0.06381 0.40890
|
|
5 5S -0.00150 0.03022 0.00459 0.05891 0.01901
|
|
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 H 1S -0.00027 0.01194 0.00122 -0.00713 -0.00374
|
|
48 2S 0.00008 -0.00134 -0.00055 -0.07434 -0.02267
|
|
49 3S 0.00116 -0.02214 -0.00342 -0.04677 -0.01585
|
|
50 4S 0.00002 -0.00029 -0.00005 -0.00039 -0.00013
|
|
51 5PX -0.00012 0.00300 0.00051 0.00028 -0.00005
|
|
52 5PY 0.00000 0.00007 0.00001 -0.00007 -0.00001
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00029 -0.00094 -0.00024 -0.00986 -0.00115
|
|
55 6PY 0.00003 -0.00025 -0.00009 -0.00110 -0.00011
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00029 -0.00428 -0.00069 -0.00391 -0.00059
|
|
58 7PY 0.00002 -0.00039 -0.00007 -0.00064 -0.00016
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 -0.00002 0.00009 0.00003 -0.00005 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 -0.00006 0.00027 0.00008 -0.00010 0.00000
|
|
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118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
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80 8PY 0.00000 -0.02371 0.00000 0.00000 0.26363
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83 9PY 0.00000 0.02849 0.00000 0.00000 0.08762
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86 10PY 0.00000 -0.00284 0.00000 0.00000 0.05978
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88 11PX -0.00015 0.00000 0.00000 0.00580 0.00000
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89 11PY 0.00000 0.00001 0.00000 0.00000 -0.00107
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116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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81 82 83 84 85
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81 8PZ 0.64817
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82 9PX 0.00000 0.14596
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83 9PY 0.00000 0.00000 0.06266
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84 9PZ 0.22279 0.00000 0.00000 0.14718
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85 10PX 0.00000 0.05803 0.00000 0.00000 0.23984
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86 10PY 0.00000 0.00000 0.01192 0.00000 0.00000
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87 10PZ 0.27715 0.00000 0.00000 0.05815 0.00000
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88 11PX 0.00000 0.00092 0.00000 0.00000 0.00911
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89 11PY 0.00000 0.00000 -0.00018 0.00000 0.00000
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90 11PZ 0.00659 0.00000 0.00000 0.00104 0.00000
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91 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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92 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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96 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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97 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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98 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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99 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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101 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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102 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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103 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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105 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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106 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 87 88 89 90
|
|
86 10PY 0.03045
|
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87 10PZ 0.00000 0.24163
|
|
88 11PX 0.00000 0.00000 0.00082
|
|
89 11PY -0.00046 0.00000 0.00000 0.00019
|
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90 11PZ 0.00000 0.01071 0.00000 0.00000 0.00117
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91 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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92 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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96 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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97 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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98 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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99 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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101 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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102 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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103 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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105 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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106 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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108 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 92 93 94 95
|
|
91 12D 0 0.00098
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92 12D+1 0.00000 0.00000
|
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93 12D-1 0.00000 0.00000 0.00103
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94 12D+2 0.00000 0.00000 0.00000 0.00293
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95 12D-2 0.00000 0.00000 0.00000 0.00000 0.00059
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96 13D 0 0.00070 0.00000 0.00000 0.00000 0.00000
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97 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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98 13D-1 0.00000 0.00000 0.00069 0.00000 0.00000
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99 13D+2 0.00000 0.00000 0.00000 0.00199 0.00000
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100 13D-2 0.00000 0.00000 0.00000 0.00000 0.00042
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101 14D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
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102 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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103 14D-1 0.00000 0.00000 -0.00006 0.00000 0.00000
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104 14D+2 0.00000 0.00000 0.00000 -0.00007 0.00000
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105 14D-2 0.00000 0.00000 0.00000 0.00000 -0.00002
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106 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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115 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 13D 0 0.00144
|
|
97 13D+1 0.00000 0.00001
|
|
98 13D-1 0.00000 0.00000 0.00131
|
|
99 13D+2 0.00000 0.00000 0.00000 0.00395
|
|
100 13D-2 0.00000 0.00000 0.00000 0.00000 0.00086
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101 14D 0 -0.00004 0.00000 0.00000 0.00000 0.00000
|
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102 14D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
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103 14D-1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
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104 14D+2 0.00000 0.00000 0.00000 -0.00018 0.00000
|
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105 14D-2 0.00000 0.00000 0.00000 0.00000 -0.00008
|
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106 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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112 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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115 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 14D 0 0.00012
|
|
102 14D+1 0.00000 0.00003
|
|
103 14D-1 0.00000 0.00000 0.00029
|
|
104 14D+2 0.00000 0.00000 0.00000 0.00021
|
|
105 14D-2 0.00000 0.00000 0.00000 0.00000 0.00007
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|
106 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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108 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 15F 0 0.00010
|
|
107 15F+1 0.00000 0.00001
|
|
108 15F-1 0.00000 0.00000 0.00021
|
|
109 15F+2 0.00000 0.00000 0.00000 0.00017
|
|
110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 16F-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
116 16F+2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 15F+3 0.00017
|
|
112 15F-3 0.00000 0.00033
|
|
113 16F 0 0.00000 0.00000 0.00001
|
|
114 16F+1 0.00000 0.00000 0.00000 0.00001
|
|
115 16F-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 16F+3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
119 16F-3 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 16F+2 0.00001
|
|
117 16F-2 0.00000 0.00000
|
|
118 16F+3 0.00000 0.00000 0.00001
|
|
119 16F-3 0.00000 0.00000 0.00000 0.00005
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96271 0.98135 0.98135 0.00000
|
|
2 2S 1.01366 0.50683 0.50683 0.00000
|
|
3 3S 0.23839 0.11920 0.11920 0.00000
|
|
4 4S 0.65496 0.32748 0.32748 0.00000
|
|
5 5S 0.05939 0.02969 0.02969 0.00000
|
|
6 6PX 0.40439 0.20219 0.20219 0.00000
|
|
7 6PY 0.27754 0.13877 0.13877 0.00000
|
|
8 6PZ 0.53243 0.26621 0.26621 0.00000
|
|
9 7PX 0.68469 0.34234 0.34234 0.00000
|
|
10 7PY 0.53941 0.26971 0.26971 0.00000
|
|
11 7PZ 0.87247 0.43624 0.43624 0.00000
|
|
12 8PX 0.29174 0.14587 0.14587 0.00000
|
|
13 8PY 0.32422 0.16211 0.16211 0.00000
|
|
14 8PZ 0.50709 0.25354 0.25354 0.00000
|
|
15 9PX 0.00633 0.00316 0.00316 0.00000
|
|
16 9PY 0.00759 0.00379 0.00379 0.00000
|
|
17 9PZ 0.01205 0.00603 0.00603 0.00000
|
|
18 10D 0 0.00052 0.00026 0.00026 0.00000
|
|
19 10D+1 0.00018 0.00009 0.00009 0.00000
|
|
20 10D-1 0.00018 0.00009 0.00009 0.00000
|
|
21 10D+2 0.00166 0.00083 0.00083 0.00000
|
|
22 10D-2 0.00033 0.00017 0.00017 0.00000
|
|
23 11D 0 0.00370 0.00185 0.00185 0.00000
|
|
24 11D+1 0.00087 0.00044 0.00044 0.00000
|
|
25 11D-1 0.00337 0.00168 0.00168 0.00000
|
|
26 11D+2 0.01550 0.00775 0.00775 0.00000
|
|
27 11D-2 0.00368 0.00184 0.00184 0.00000
|
|
28 12D 0 0.00013 0.00007 0.00007 0.00000
|
|
29 12D+1 0.00028 0.00014 0.00014 0.00000
|
|
30 12D-1 0.00281 0.00141 0.00141 0.00000
|
|
31 12D+2 0.00600 0.00300 0.00300 0.00000
|
|
32 12D-2 0.00383 0.00192 0.00192 0.00000
|
|
33 13F 0 0.00012 0.00006 0.00006 0.00000
|
|
34 13F+1 0.00022 0.00011 0.00011 0.00000
|
|
35 13F-1 0.00026 0.00013 0.00013 0.00000
|
|
36 13F+2 0.00007 0.00003 0.00003 0.00000
|
|
37 13F-2 0.00001 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00014 0.00007 0.00007 0.00000
|
|
39 13F-3 0.00023 0.00011 0.00011 0.00000
|
|
40 14F 0 0.00052 0.00026 0.00026 0.00000
|
|
41 14F+1 0.00039 0.00020 0.00020 0.00000
|
|
42 14F-1 0.00085 0.00042 0.00042 0.00000
|
|
43 14F+2 0.00044 0.00022 0.00022 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00040 0.00020 0.00020 0.00000
|
|
46 14F-3 0.00083 0.00041 0.00041 0.00000
|
|
47 2 H 1S 0.24564 0.12282 0.12282 0.00000
|
|
48 2S 0.40076 0.20038 0.20038 0.00000
|
|
49 3S -0.01407 -0.00704 -0.00704 0.00000
|
|
50 4S -0.00032 -0.00016 -0.00016 0.00000
|
|
51 5PX 0.01304 0.00652 0.00652 0.00000
|
|
52 5PY 0.00320 0.00160 0.00160 0.00000
|
|
53 5PZ 0.00444 0.00222 0.00222 0.00000
|
|
54 6PX 0.00677 0.00338 0.00338 0.00000
|
|
55 6PY 0.02455 0.01228 0.01228 0.00000
|
|
56 6PZ 0.02941 0.01470 0.01470 0.00000
|
|
57 7PX -0.00723 -0.00361 -0.00361 0.00000
|
|
58 7PY 0.00266 0.00133 0.00133 0.00000
|
|
59 7PZ 0.01133 0.00567 0.00567 0.00000
|
|
60 8D 0 0.00063 0.00032 0.00032 0.00000
|
|
61 8D+1 0.00305 0.00152 0.00152 0.00000
|
|
62 8D-1 0.00016 0.00008 0.00008 0.00000
|
|
63 8D+2 0.00205 0.00102 0.00102 0.00000
|
|
64 8D-2 0.00208 0.00104 0.00104 0.00000
|
|
65 9D 0 -0.00043 -0.00022 -0.00022 0.00000
|
|
66 9D+1 0.00860 0.00430 0.00430 0.00000
|
|
67 9D-1 0.00075 0.00037 0.00037 0.00000
|
|
68 9D+2 0.00204 0.00102 0.00102 0.00000
|
|
69 9D-2 0.00750 0.00375 0.00375 0.00000
|
|
70 3 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
|
71 2S 1.90393 0.95196 0.95196 0.00000
|
|
72 3S 1.16990 0.58495 0.58495 0.00000
|
|
73 4S 0.19718 0.09859 0.09859 0.00000
|
|
74 5S 0.66510 0.33255 0.33255 0.00000
|
|
75 6S -0.00439 -0.00219 -0.00219 0.00000
|
|
76 7PX 1.96376 0.98188 0.98188 0.00000
|
|
77 7PY 1.95021 0.97511 0.97511 0.00000
|
|
78 7PZ 1.96395 0.98197 0.98197 0.00000
|
|
79 8PX 1.07879 0.53939 0.53939 0.00000
|
|
80 8PY 0.54699 0.27349 0.27349 0.00000
|
|
81 8PZ 1.08428 0.54214 0.54214 0.00000
|
|
82 9PX 0.41055 0.20528 0.20528 0.00000
|
|
83 9PY 0.22246 0.11123 0.11123 0.00000
|
|
84 9PZ 0.41261 0.20631 0.20631 0.00000
|
|
85 10PX 0.52969 0.26484 0.26484 0.00000
|
|
86 10PY 0.10693 0.05347 0.05347 0.00000
|
|
87 10PZ 0.52062 0.26031 0.26031 0.00000
|
|
88 11PX 0.01196 0.00598 0.00598 0.00000
|
|
89 11PY -0.00305 -0.00153 -0.00153 0.00000
|
|
90 11PZ 0.01259 0.00629 0.00629 0.00000
|
|
91 12D 0 0.00346 0.00173 0.00173 0.00000
|
|
92 12D+1 0.00001 0.00000 0.00000 0.00000
|
|
93 12D-1 0.00410 0.00205 0.00205 0.00000
|
|
94 12D+2 0.01027 0.00514 0.00514 0.00000
|
|
95 12D-2 0.00246 0.00123 0.00123 0.00000
|
|
96 13D 0 0.00798 0.00399 0.00399 0.00000
|
|
97 13D+1 0.00002 0.00001 0.00001 0.00000
|
|
98 13D-1 0.01480 0.00740 0.00740 0.00000
|
|
99 13D+2 0.02285 0.01143 0.01143 0.00000
|
|
100 13D-2 0.01047 0.00524 0.00524 0.00000
|
|
101 14D 0 -0.00096 -0.00048 -0.00048 0.00000
|
|
102 14D+1 0.00003 0.00001 0.00001 0.00000
|
|
103 14D-1 -0.00477 -0.00238 -0.00238 0.00000
|
|
104 14D+2 -0.00385 -0.00192 -0.00192 0.00000
|
|
105 14D-2 -0.00248 -0.00124 -0.00124 0.00000
|
|
106 15F 0 0.00099 0.00049 0.00049 0.00000
|
|
107 15F+1 0.00013 0.00006 0.00006 0.00000
|
|
108 15F-1 0.00185 0.00093 0.00093 0.00000
|
|
109 15F+2 0.00162 0.00081 0.00081 0.00000
|
|
110 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
111 15F+3 0.00162 0.00081 0.00081 0.00000
|
|
112 15F-3 0.00302 0.00151 0.00151 0.00000
|
|
113 16F 0 -0.00053 -0.00026 -0.00026 0.00000
|
|
114 16F+1 -0.00008 -0.00004 -0.00004 0.00000
|
|
115 16F-1 0.00045 0.00023 0.00023 0.00000
|
|
116 16F+2 -0.00095 -0.00047 -0.00047 0.00000
|
|
117 16F-2 0.00001 0.00000 0.00000 0.00000
|
|
118 16F+3 -0.00015 -0.00007 -0.00007 0.00000
|
|
119 16F-3 0.00038 0.00019 0.00019 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 O 8.217446 0.215164 0.003966
|
|
2 H 0.215164 0.530183 0.001265
|
|
3 Cl 0.003966 0.001265 16.811582
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 O 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 Cl 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.436575 0.000000
|
|
2 H 0.253388 0.000000
|
|
3 Cl 0.183188 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.183188 0.000000
|
|
3 Cl 0.183188 0.000000
|
|
Electronic spatial extent (au): <R**2>= 105.5793
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -1.6007 Y= 0.2653 Z= 0.0000 Tot= 1.6226
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.9743 YY= -16.7864 ZZ= -19.2739
|
|
XY= -2.6672 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.7039 YY= 0.8918 ZZ= -1.5957
|
|
XY= -2.6672 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -2.3153 YYY= 1.1698 ZZZ= 0.0000 XYY= -3.5969
|
|
XXY= 3.8908 XXZ= 0.0000 XZZ= -0.1622 YZZ= 0.9616
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -19.1841 YYYY= -80.2543 ZZZZ= -19.8523 XXXY= -0.9477
|
|
XXXZ= 0.0000 YYYX= -3.7207 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -15.6365 XXZZ= -6.8332 YYZZ= -19.4241
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5005
|
|
N-N= 5.073237965498D+01 E-N=-1.374604288697D+03 KE= 5.347071607583D+02
|
|
Symmetry A' KE= 4.839548559164D+02
|
|
Symmetry A" KE= 5.075230484191D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.893418 137.136075
|
|
2 O -20.646341 29.198502
|
|
3 O -10.612449 21.796013
|
|
4 O -8.079588 20.603408
|
|
5 O -8.076555 20.667280
|
|
6 O -8.076408 20.668764
|
|
7 O -1.408789 2.654877
|
|
8 O -1.062915 3.104005
|
|
9 O -0.719121 2.053681
|
|
10 O -0.611751 2.182149
|
|
11 O -0.600654 2.338863
|
|
12 O -0.470338 2.424724
|
|
13 O -0.446873 2.525240
|
|
14 V 0.028462 0.186548
|
|
15 V 0.059934 0.835046
|
|
16 V 0.109969 0.215047
|
|
17 V 0.116042 0.223938
|
|
18 V 0.138415 1.036685
|
|
19 V 0.157728 0.662598
|
|
20 V 0.173137 0.346738
|
|
21 V 0.175481 0.651281
|
|
22 V 0.188421 0.283073
|
|
23 V 0.243133 0.412225
|
|
24 V 0.258559 0.346580
|
|
25 V 0.310099 0.439638
|
|
26 V 0.322716 0.563759
|
|
27 V 0.388447 0.571653
|
|
28 V 0.393757 0.635360
|
|
29 V 0.420992 0.739991
|
|
30 V 0.423688 1.047220
|
|
31 V 0.449032 0.809724
|
|
32 V 0.499574 1.410974
|
|
33 V 0.607289 1.092114
|
|
34 V 0.617628 1.486546
|
|
35 V 0.689682 1.442256
|
|
36 V 0.709060 1.070229
|
|
37 V 0.711767 0.870567
|
|
38 V 0.729081 1.150169
|
|
39 V 0.776271 1.090335
|
|
40 V 0.796508 1.487315
|
|
41 V 0.887639 1.226613
|
|
42 V 0.900604 1.285148
|
|
43 V 0.910985 1.642235
|
|
44 V 0.913874 1.163881
|
|
45 V 0.928575 1.557801
|
|
46 V 0.930765 1.585773
|
|
47 V 0.949410 1.745001
|
|
48 V 0.970986 1.561110
|
|
49 V 1.005596 1.699526
|
|
50 V 1.007641 1.315804
|
|
51 V 1.042276 2.341286
|
|
52 V 1.125834 1.689127
|
|
53 V 1.149022 1.855280
|
|
54 V 1.220403 1.447563
|
|
55 V 1.233744 1.453011
|
|
56 V 1.308309 1.821545
|
|
57 V 1.343443 1.626070
|
|
58 V 1.410961 2.084773
|
|
59 V 1.416981 1.577206
|
|
60 V 1.511128 1.782683
|
|
61 V 1.534896 1.812660
|
|
62 V 1.561942 1.937294
|
|
63 V 1.685012 2.321415
|
|
64 V 1.778929 2.732090
|
|
65 V 1.904358 2.938233
|
|
66 V 2.091004 3.149910
|
|
67 V 2.201457 3.099605
|
|
68 V 2.261196 2.729816
|
|
69 V 2.288720 3.725474
|
|
70 V 2.337776 3.088827
|
|
71 V 2.376732 2.908197
|
|
72 V 2.382444 3.322472
|
|
73 V 2.440844 4.371934
|
|
74 V 2.480437 5.057427
|
|
75 V 2.506670 5.072898
|
|
76 V 2.530574 3.488499
|
|
77 V 2.546835 4.260905
|
|
78 V 2.552867 4.035999
|
|
79 V 2.596598 4.763378
|
|
80 V 2.616779 4.825669
|
|
81 V 2.746938 3.252083
|
|
82 V 2.774907 3.452943
|
|
83 V 2.921714 5.749860
|
|
84 V 2.992074 6.130536
|
|
85 V 3.014858 4.622570
|
|
86 V 3.056696 3.928029
|
|
87 V 3.072913 4.123069
|
|
88 V 3.129496 4.172490
|
|
89 V 3.135277 4.041492
|
|
90 V 3.304422 5.176483
|
|
91 V 3.346295 4.790464
|
|
92 V 3.357864 4.483006
|
|
93 V 3.696493 7.786289
|
|
94 V 3.736055 5.068006
|
|
95 V 4.123115 4.516779
|
|
96 V 4.164441 8.102482
|
|
97 V 4.337130 5.062435
|
|
98 V 4.345765 4.909284
|
|
99 V 4.513330 5.718234
|
|
100 V 4.710105 7.894897
|
|
101 V 4.793242 7.347474
|
|
102 V 5.188116 7.027057
|
|
103 V 5.296249 6.926981
|
|
104 V 5.524964 8.272068
|
|
105 V 6.138498 11.806232
|
|
106 V 6.295281 11.371085
|
|
107 V 6.646509 7.665383
|
|
108 V 6.722621 8.101294
|
|
109 V 6.735526 7.768563
|
|
110 V 6.762352 7.918669
|
|
111 V 7.143733 9.399245
|
|
112 V 7.175491 8.553403
|
|
113 V 7.215557 9.160879
|
|
114 V 7.247203 9.414841
|
|
115 V 7.249819 9.807855
|
|
116 V 7.463355 10.169457
|
|
117 V 7.561543 10.349014
|
|
118 V 8.200970 11.335849
|
|
119 V 14.413324 37.397520
|
|
Total kinetic energy from orbitals= 5.347071607583D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 Cl(35) 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
|
|
3 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
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 7.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1H1O1\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.9680
|
|
4646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A
|
|
'\HF=-534.9213843\MP2=-535.3712979\MP3=-535.3869818\PUHF=-534.9213843\
|
|
PMP2-0=-535.3712979\MP4SDQ=-535.390591\CCSD=-535.3892155\CCSD(T)=-535.
|
|
4090702\RMSD=1.979e-09\PG=CS [SG(Cl1H1O1)]\\@
|
|
|
|
|
|
LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING...
|
|
ELSE, WHEREFORE BORN......
|
|
IDYLLS OF THE KING, TENNYSON
|
|
Job cpu time: 0 days 2 hours 55 minutes 51.3 seconds.
|
|
File lengths (MBytes): RWF= 469 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 07:45:25 2019.
|