5955 lines
392 KiB
Plaintext
5955 lines
392 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2S.inp
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Output=H2S.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-126107.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 126108.
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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 06:16:02 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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S
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.34532
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A 46.20926
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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= 32 1 1
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AtmWgt= 31.9720718 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 16.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 06:16:02 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 16 0 0.000000 0.000000 0.000000
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2 1 0 0.971148 0.000000 0.930996
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3 1 0 -0.971148 0.000000 0.930996
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 S 0.000000
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2 H 1.345318 0.000000
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3 H 1.345318 1.942295 0.000000
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Stoichiometry H2S
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Framework group C2V[C2(S),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.103444
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2 1 0 0.000000 0.971148 -0.827552
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3 1 0 0.000000 -0.971148 -0.827552
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---------------------------------------------------------------------
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Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291
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Leave Link 202 at Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 13 primitive shells out of 86 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068
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0.3741000000D+06 0.5425113228D-04
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0.5605000000D+05 0.4211790315D-03
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0.1276000000D+05 0.2208660086D-02
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0.3615000000D+04 0.9199598750D-02
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0.1183000000D+04 0.3213735190D-01
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0.4288000000D+03 0.9474510879D-01
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0.1678000000D+03 0.2238325198D+00
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0.6947000000D+02 0.3748153925D+00
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0.2984000000D+02 0.3296923919D+00
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0.1272000000D+02 0.8466651172D-01
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0.5244000000D+01 -0.1203631365D-02
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Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068
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0.3615000000D+04 -0.6417861173D-05
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0.1183000000D+04 -0.1906784738D-03
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0.4288000000D+03 -0.1488973130D-02
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0.1678000000D+03 -0.1015373592D-01
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0.6947000000D+02 -0.4321086128D-01
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0.2984000000D+02 -0.1051992395D+00
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0.1272000000D+02 0.3204684289D-01
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0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068
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0.1183000000D+04 0.4301058736D-05
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0.1678000000D+03 0.2119665796D-03
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0.6947000000D+02 0.8527390273D-03
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0.2984000000D+02 0.4419341710D-02
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0.1272000000D+02 -0.1086181378D-02
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0.5244000000D+01 -0.7362011711D-01
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0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068
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0.7767000000D+00 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068
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0.1322000000D+00 0.1000000000D+01
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Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.195480818068
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0.4970000000D-01 0.1000000000D+01
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Atom S1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.195480818068
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0.5744000000D+03 0.2495012134D-02
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0.1358000000D+03 0.1985550782D-01
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0.4319000000D+02 0.9117959218D-01
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0.1587000000D+02 0.2622309055D+00
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0.6208000000D+01 0.4468316811D+00
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0.2483000000D+01 0.3655010168D+00
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Atom S1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.195480818068
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0.1358000000D+03 -0.7091748681D-05
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0.4319000000D+02 -0.1065836619D-02
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0.1587000000D+02 -0.5910788532D-02
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0.6208000000D+01 -0.2268816359D-01
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0.2483000000D+01 -0.1079400613D-01
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0.3229000000D+00 0.1005933734D+01
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Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.195480818068
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0.8688000000D+00 0.1000000000D+01
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Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.195480818068
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0.1098000000D+00 0.1000000000D+01
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Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.195480818068
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0.3510000000D-01 0.1000000000D+01
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Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.195480818068
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0.2690000000D+00 0.1000000000D+01
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Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.195480818068
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0.8190000000D+00 0.1000000000D+01
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Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.195480818068
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0.1010000000D+00 0.1000000000D+01
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Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.195480818068
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0.5570000000D+00 0.1000000000D+01
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Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.195480818068
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0.2180000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 1.835203005100 -1.563846544547
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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 18 S 1 bf 52 - 52 0.000000000000 1.835203005100 -1.563846544547
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 1.835203005100 -1.563846544547
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 1.835203005100 -1.563846544547
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 1.835203005100 -1.563846544547
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 1.835203005100 -1.563846544547
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 1.835203005100 -1.563846544547
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 1.835203005100 -1.563846544547
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 1.835203005100 -1.563846544547
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 3 bf 74 - 74 0.000000000000 -1.835203005100 -1.563846544547
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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 H3 Shell 27 S 1 bf 75 - 75 0.000000000000 -1.835203005100 -1.563846544547
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.835203005100 -1.563846544547
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.835203005100 -1.563846544547
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.835203005100 -1.563846544547
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.835203005100 -1.563846544547
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 84 - 86 0.000000000000 -1.835203005100 -1.563846544547
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 33 D 1 bf 87 - 91 0.000000000000 -1.835203005100 -1.563846544547
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 34 D 1 bf 92 - 96 0.000000000000 -1.835203005100 -1.563846544547
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0.2470000000D+00 0.1000000000D+01
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There are 44 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 21 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 32 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 37 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 19 symmetry adapted basis functions of B1 symmetry.
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There are 28 symmetry adapted basis functions of B2 symmetry.
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96 basis functions, 168 primitive gaussians, 109 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 12.8595610991 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= 2 SFac= 2.25D+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 06:16:02 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 96 RedAO= T EigKep= 1.86D-04 NBF= 37 12 19 28
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NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 19 28
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Leave Link 302 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 4.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 06:16:03 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= 3.74D+05 ExpMxC= 1.18D+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= -398.369361602119
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2)
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(B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1)
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(B2) (B1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2)
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(A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B2)
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(A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2)
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(A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B1)
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(A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2)
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(A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2)
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(B2) (A1) (A1) (B2) (A1) (B2) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 5.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=13676626.
|
|
IVT= 57809 IEndB= 57809 NGot= 13421772800 MDV= 13416172478
|
|
LenX= 13416172478 LenY= 13416160156
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -398.688415127177
|
|
DIIS: error= 4.30D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -398.688415127177 IErMin= 1 ErrMin= 4.30D-02
|
|
ErrMax= 4.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01
|
|
IDIUse=3 WtCom= 5.70D-01 WtEn= 4.30D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
GapD= 0.447 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.21D-03 MaxDP=7.32D-02 OVMax= 3.87D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -398.712864279167 Delta-E= -0.024449151990 Rises=F Damp=F
|
|
DIIS: error= 3.50D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -398.712864279167 IErMin= 2 ErrMin= 3.50D-03
|
|
ErrMax= 3.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-04 BMatP= 1.04D-01
|
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02
|
|
Coeff-Com: -0.789D-02 0.101D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.761D-02 0.101D+01
|
|
Gap= 0.420 Goal= None Shift= 0.000
|
|
RMSDP=5.04D-04 MaxDP=1.85D-02 DE=-2.44D-02 OVMax= 1.14D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -398.713586930584 Delta-E= -0.000722651417 Rises=F Damp=F
|
|
DIIS: error= 1.46D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -398.713586930584 IErMin= 3 ErrMin= 1.46D-03
|
|
ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 5.92D-04
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
|
|
Coeff-Com: -0.115D-02 0.116D+00 0.885D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.113D-02 0.114D+00 0.887D+00
|
|
Gap= 0.413 Goal= None Shift= 0.000
|
|
RMSDP=6.53D-05 MaxDP=1.34D-03 DE=-7.23D-04 OVMax= 4.20D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -398.713671480243 Delta-E= -0.000084549659 Rises=F Damp=F
|
|
DIIS: error= 5.07D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -398.713671480243 IErMin= 4 ErrMin= 5.07D-04
|
|
ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 5.70D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03
|
|
Coeff-Com: -0.139D-02-0.778D-01-0.365D-01 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.138D-02-0.774D-01-0.363D-01 0.112D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
RMSDP=3.25D-05 MaxDP=8.75D-04 DE=-8.45D-05 OVMax= 1.87D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -398.713688495447 Delta-E= -0.000017015204 Rises=F Damp=F
|
|
DIIS: error= 1.74D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -398.713688495447 IErMin= 5 ErrMin= 1.74D-04
|
|
ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 6.33D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
|
|
Coeff-Com: 0.752D-03 0.531D-02-0.358D-01-0.299D+00 0.133D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.751D-03 0.530D-02-0.357D-01-0.299D+00 0.133D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
RMSDP=1.08D-05 MaxDP=2.11D-04 DE=-1.70D-05 OVMax= 8.20D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -398.713690051068 Delta-E= -0.000001555621 Rises=F Damp=F
|
|
DIIS: error= 2.66D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -398.713690051068 IErMin= 6 ErrMin= 2.66D-05
|
|
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-09 BMatP= 3.99D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.255D-04 0.151D-02 0.601D-02-0.581D-02-0.118D+00 0.112D+01
|
|
Coeff: -0.255D-04 0.151D-02 0.601D-02-0.581D-02-0.118D+00 0.112D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
RMSDP=1.64D-06 MaxDP=3.26D-05 DE=-1.56D-06 OVMax= 1.13D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -398.713690080088 Delta-E= -0.000000029020 Rises=F Damp=F
|
|
DIIS: error= 4.49D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -398.713690080088 IErMin= 7 ErrMin= 4.49D-06
|
|
ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 9.80D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.594D-04-0.592D-03 0.182D-02 0.239D-01-0.932D-01-0.726D-01
|
|
Coeff-Com: 0.114D+01
|
|
Coeff: -0.594D-04-0.592D-03 0.182D-02 0.239D-01-0.932D-01-0.726D-01
|
|
Coeff: 0.114D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
RMSDP=4.81D-07 MaxDP=1.14D-05 DE=-2.90D-08 OVMax= 2.79D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -398.713690082205 Delta-E= -0.000000002117 Rises=F Damp=F
|
|
DIIS: error= 1.07D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -398.713690082205 IErMin= 8 ErrMin= 1.07D-06
|
|
ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 6.61D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.173D-04 0.148D-03-0.695D-03-0.673D-02 0.297D-01-0.604D-02
|
|
Coeff-Com: -0.339D+00 0.132D+01
|
|
Coeff: 0.173D-04 0.148D-03-0.695D-03-0.673D-02 0.297D-01-0.604D-02
|
|
Coeff: -0.339D+00 0.132D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
RMSDP=8.03D-08 MaxDP=2.80D-06 DE=-2.12D-09 OVMax= 6.40D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -398.713690082295 Delta-E= -0.000000000090 Rises=F Damp=F
|
|
DIIS: error= 2.26D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -398.713690082295 IErMin= 9 ErrMin= 2.26D-07
|
|
ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.26D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.221D-05-0.129D-04 0.101D-03 0.860D-03-0.441D-02 0.871D-02
|
|
Coeff-Com: 0.327D-01-0.396D+00 0.136D+01
|
|
Coeff: -0.221D-05-0.129D-04 0.101D-03 0.860D-03-0.441D-02 0.871D-02
|
|
Coeff: 0.327D-01-0.396D+00 0.136D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
RMSDP=2.23D-08 MaxDP=5.79D-07 DE=-9.00D-11 OVMax= 1.53D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -398.713690082301 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 1.51D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -398.713690082301 IErMin=10 ErrMin= 1.51D-08
|
|
ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-15 BMatP= 1.14D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.406D-06 0.130D-05-0.152D-04-0.152D-03 0.801D-03-0.197D-02
|
|
Coeff-Com: -0.528D-02 0.869D-01-0.337D+00 0.126D+01
|
|
Coeff: 0.406D-06 0.130D-05-0.152D-04-0.152D-03 0.801D-03-0.197D-02
|
|
Coeff: -0.528D-02 0.869D-01-0.337D+00 0.126D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
RMSDP=2.34D-09 MaxDP=5.90D-08 DE=-5.97D-12 OVMax= 8.87D-08
|
|
|
|
SCF Done: E(ROHF) = -398.713690082 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.23D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.986542736062D+02 PE=-9.751163687887D+02 EE= 1.648888440011D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 06:16:04 2019, MaxMem= 13421772800 cpu: 21.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.82D-04
|
|
Largest core mixing into a valence orbital is 1.44D-04
|
|
Largest valence mixing into a core orbital is 4.82D-04
|
|
Largest core mixing into a valence orbital is 1.44D-04
|
|
Range of M.O.s used for correlation: 6 96
|
|
NBasis= 96 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 91 NOA= 4 NOB= 4 NVA= 87 NVB= 87
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.21026218D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.21026218D+02
|
|
|
|
Singles contribution to E2= -0.7029192348D-15
|
|
Leave Link 801 at Fri Apr 5 06:16:04 2019, MaxMem= 13421772800 cpu: 9.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421332859
|
|
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
|
|
LTotAB= 383668 MaxLAS= 1500772 LenRXY= 0
|
|
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1500772
|
|
LnScr1= 2883584 LExtra= 0 Total= 7299140
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421332859
|
|
LASXX= 368428 LTotXX= 368428 LenRXX= 718924
|
|
LTotAB= 350496 MaxLAS= 1500772 LenRXY= 0
|
|
NonZer= 1087352 LenScr= 2162688 LnRSAI= 1500772
|
|
LnScr1= 2883584 LExtra= 0 Total= 7265968
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8875538392D-02 E2= -0.2000788312D-01
|
|
alpha-beta T2 = 0.6056624099D-01 E2= -0.1550282550D+00
|
|
beta-beta T2 = 0.8875538392D-02 E2= -0.2000788312D-01
|
|
ANorm= 0.1038420588D+01
|
|
E2 = -0.1950440212D+00 EUMP2 = -0.39890873410354D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.39871369008D+03 E(PMP2)= -0.39890873410D+03
|
|
Leave Link 804 at Fri Apr 5 06:16:05 2019, MaxMem= 13421772800 cpu: 16.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13620323.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.28647860D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 4.9392131D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1894417323
|
|
E3= -0.22879896D-01 EROMP3= -0.39893161400D+03
|
|
E4(SDQ)= -0.87813749D-03 ROMP4(SDQ)= -0.39893249214D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.18927606 E(Corr)= -398.90296614
|
|
NORM(A)= 0.10358700D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.1243026D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1967281297
|
|
DE(Corr)= -0.21176849 E(CORR)= -398.92545857 Delta=-2.25D-02
|
|
NORM(A)= 0.10389203D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6069448D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2079809836
|
|
DE(Corr)= -0.21339651 E(CORR)= -398.92708660 Delta=-1.63D-03
|
|
NORM(A)= 0.10445205D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.9640295D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2176092033
|
|
DE(Corr)= -0.21598077 E(CORR)= -398.92967085 Delta=-2.58D-03
|
|
NORM(A)= 0.10501772D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.6275074D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2182623141
|
|
DE(Corr)= -0.21833650 E(CORR)= -398.93202659 Delta=-2.36D-03
|
|
NORM(A)= 0.10506467D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.3840146D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2185622429
|
|
DE(Corr)= -0.21849097 E(CORR)= -398.93218105 Delta=-1.54D-04
|
|
NORM(A)= 0.10508427D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.9400518D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2185609224
|
|
DE(Corr)= -0.21856134 E(CORR)= -398.93225143 Delta=-7.04D-05
|
|
NORM(A)= 0.10508450D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.0349152D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2185613367
|
|
DE(Corr)= -0.21856166 E(CORR)= -398.93225174 Delta=-3.18D-07
|
|
NORM(A)= 0.10508448D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.8279260D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2185610794
|
|
DE(Corr)= -0.21856113 E(CORR)= -398.93225122 Delta= 5.26D-07
|
|
NORM(A)= 0.10508449D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.0936746D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2185612102
|
|
DE(Corr)= -0.21856120 E(CORR)= -398.93225128 Delta=-6.60D-08
|
|
NORM(A)= 0.10508450D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.0211494D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2185612222
|
|
DE(Corr)= -0.21856121 E(CORR)= -398.93225129 Delta=-1.05D-08
|
|
NORM(A)= 0.10508450D+01
|
|
CI/CC converged in 11 iterations to DelEn=-1.05D-08 Conv= 1.00D-07 ErrA1= 3.02D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.86D-02
|
|
Time for triples= 7065.78 seconds.
|
|
T4(CCSD)= -0.86950067D-02
|
|
T5(CCSD)= 0.12576412D-03
|
|
CCSD(T)= -0.39894082054D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 7420.7
|
|
(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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2)
|
|
(B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2)
|
|
(A1) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (B2)
|
|
(B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2)
|
|
(A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2)
|
|
(A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B1)
|
|
(A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2)
|
|
(A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2)
|
|
(B2) (A1) (A1) (B2) (A1) (B2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -91.96802 -8.96979 -6.65106 -6.65029 -6.64903
|
|
Alpha occ. eigenvalues -- -0.98003 -0.58780 -0.50076 -0.38542
|
|
Alpha virt. eigenvalues -- 0.02871 0.04939 0.09067 0.10029 0.10893
|
|
Alpha virt. eigenvalues -- 0.14108 0.16569 0.20645 0.21895 0.23842
|
|
Alpha virt. eigenvalues -- 0.24123 0.29475 0.33265 0.34007 0.36429
|
|
Alpha virt. eigenvalues -- 0.36821 0.36989 0.40069 0.40650 0.54022
|
|
Alpha virt. eigenvalues -- 0.55178 0.58072 0.60939 0.68942 0.69322
|
|
Alpha virt. eigenvalues -- 0.70722 0.78568 0.81561 0.82882 0.85035
|
|
Alpha virt. eigenvalues -- 0.87440 0.88269 0.89437 0.91577 0.95175
|
|
Alpha virt. eigenvalues -- 0.98786 0.99901 1.05364 1.07477 1.08349
|
|
Alpha virt. eigenvalues -- 1.10695 1.12566 1.16009 1.19664 1.27100
|
|
Alpha virt. eigenvalues -- 1.33745 1.57987 1.60803 1.61071 1.65468
|
|
Alpha virt. eigenvalues -- 1.69938 1.77185 1.80921 2.05113 2.05809
|
|
Alpha virt. eigenvalues -- 2.08667 2.19576 2.26046 2.35206 2.37134
|
|
Alpha virt. eigenvalues -- 2.41807 2.43274 2.54857 2.59784 2.62534
|
|
Alpha virt. eigenvalues -- 2.68467 2.84363 3.07574 3.44367 3.53822
|
|
Alpha virt. eigenvalues -- 3.87606 3.94608 3.96423 4.00069 4.21974
|
|
Alpha virt. eigenvalues -- 4.31830 4.34010 4.40331 4.43906 4.52058
|
|
Alpha virt. eigenvalues -- 4.55605 4.60160 4.71208 4.86447 4.95845
|
|
Alpha virt. eigenvalues -- 5.48745 7.65622
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -91.96802 -8.96979 -6.65106 -6.65029 -6.64903
|
|
1 1 S 1S 0.99924 -0.27688 0.00000 -0.00156 0.00000
|
|
2 2S 0.00331 0.98571 0.00000 0.00678 0.00000
|
|
3 3S 0.00050 -0.00933 0.00000 -0.00006 0.00000
|
|
4 4S -0.00075 0.07014 0.00000 -0.00216 0.00000
|
|
5 5S -0.00015 0.00666 0.00000 0.00680 0.00000
|
|
6 6S -0.00006 0.00108 0.00000 -0.00062 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.97183
|
|
8 7PY 0.00000 0.00000 0.97007 0.00000 0.00000
|
|
9 7PZ -0.00009 -0.00464 0.00000 0.97071 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00642
|
|
11 8PY 0.00000 0.00000 -0.01148 0.00000 0.00000
|
|
12 8PZ -0.00020 0.00087 0.00000 -0.00936 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.06048
|
|
14 9PY 0.00000 0.00000 0.06483 0.00000 0.00000
|
|
15 9PZ 0.00009 -0.00163 0.00000 0.06316 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
17 10PY 0.00000 0.00000 0.00611 0.00000 0.00000
|
|
18 10PZ 0.00008 -0.00171 0.00000 -0.00032 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00052
|
|
20 11PY 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
21 11PZ 0.00001 -0.00012 0.00000 -0.00012 0.00000
|
|
22 12D 0 0.00004 -0.00022 0.00000 0.00287 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00156
|
|
24 12D-1 0.00000 0.00000 0.00421 0.00000 0.00000
|
|
25 12D+2 -0.00004 0.00057 0.00000 -0.00046 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00015 0.00000 -0.00112 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00083
|
|
29 13D-1 0.00000 0.00000 -0.00113 0.00000 0.00000
|
|
30 13D+2 -0.00001 -0.00066 0.00000 0.00007 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00002 0.00015 0.00000 -0.00028 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
34 14D-1 0.00000 0.00000 -0.00170 0.00000 0.00000
|
|
35 14D+2 0.00002 -0.00033 0.00000 -0.00028 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00009 0.00000 -0.00013 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
39 15F-1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
40 15F+2 0.00002 0.00021 0.00000 -0.00026 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
43 15F-3 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00003 0.00000 -0.00027 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
46 16F-1 0.00000 0.00000 -0.00101 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.00019 0.00000 0.00084 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00042
|
|
50 16F-3 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
51 2 H 1S 0.00000 0.00027 0.00021 -0.00014 0.00000
|
|
52 2S -0.00011 0.00053 0.00522 -0.00358 0.00000
|
|
53 3S 0.00007 -0.00254 -0.00810 -0.00101 0.00000
|
|
54 4S 0.00000 -0.00010 -0.00033 0.00009 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
56 5PY 0.00000 -0.00001 0.00006 -0.00016 0.00000
|
|
57 5PZ 0.00000 0.00000 -0.00009 0.00004 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
59 6PY 0.00006 -0.00005 -0.00112 0.00175 0.00000
|
|
60 6PZ -0.00005 0.00003 0.00155 -0.00020 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
62 7PY 0.00000 0.00060 0.00198 0.00036 0.00000
|
|
63 7PZ 0.00000 -0.00058 -0.00141 -0.00021 0.00000
|
|
64 8D 0 0.00000 -0.00007 -0.00006 0.00003 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
66 8D-1 0.00000 0.00013 0.00017 -0.00013 0.00000
|
|
67 8D+2 0.00000 0.00005 0.00011 -0.00004 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
69 9D 0 0.00000 -0.00002 0.00031 0.00059 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00049
|
|
71 9D-1 0.00002 0.00007 -0.00025 -0.00011 0.00000
|
|
72 9D+2 0.00002 -0.00002 0.00041 0.00043 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00055
|
|
74 3 H 1S 0.00000 0.00027 -0.00021 -0.00014 0.00000
|
|
75 2S -0.00011 0.00053 -0.00522 -0.00358 0.00000
|
|
76 3S 0.00007 -0.00254 0.00810 -0.00101 0.00000
|
|
77 4S 0.00000 -0.00010 0.00033 0.00009 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
79 5PY 0.00000 0.00001 0.00006 0.00016 0.00000
|
|
80 5PZ 0.00000 0.00000 0.00009 0.00004 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
82 6PY -0.00006 0.00005 -0.00112 -0.00175 0.00000
|
|
83 6PZ -0.00005 0.00003 -0.00155 -0.00020 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
85 7PY 0.00000 -0.00060 0.00198 -0.00036 0.00000
|
|
86 7PZ 0.00000 -0.00058 0.00141 -0.00021 0.00000
|
|
87 8D 0 0.00000 -0.00007 0.00006 0.00003 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
89 8D-1 0.00000 -0.00013 0.00017 0.00013 0.00000
|
|
90 8D+2 0.00000 0.00005 -0.00011 -0.00004 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
92 9D 0 0.00000 -0.00002 -0.00031 0.00059 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00049
|
|
94 9D-1 -0.00002 -0.00007 -0.00025 0.00011 0.00000
|
|
95 9D+2 0.00002 -0.00002 -0.00041 0.00043 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
|
Eigenvalues -- -0.98003 -0.58780 -0.50076 -0.38542 0.02871
|
|
1 1 S 1S 0.07090 0.00000 0.02931 0.00000 0.01009
|
|
2 2S -0.26817 0.00000 -0.11366 0.00000 -0.05014
|
|
3 3S 0.52676 0.00000 0.23501 0.00000 0.05833
|
|
4 4S 0.06192 0.00000 0.03872 0.00000 -0.00611
|
|
5 5S 0.29638 0.00000 0.24151 0.00000 1.31615
|
|
6 6S -0.00316 0.00000 0.02508 0.00000 3.00763
|
|
7 7PX 0.00000 0.00000 0.00000 -0.23742 0.00000
|
|
8 7PY 0.00000 -0.18421 0.00000 0.00000 0.00000
|
|
9 7PZ 0.04004 0.00000 -0.20214 0.00000 0.02119
|
|
10 8PX 0.00000 0.00000 0.00000 0.52697 0.00000
|
|
11 8PY 0.00000 0.38577 0.00000 0.00000 0.00000
|
|
12 8PZ -0.06183 0.00000 0.42805 0.00000 -0.11033
|
|
13 9PX 0.00000 0.00000 0.00000 0.21713 0.00000
|
|
14 9PY 0.00000 0.15452 0.00000 0.00000 0.00000
|
|
15 9PZ -0.02861 0.00000 0.17743 0.00000 -0.01649
|
|
16 10PX 0.00000 0.00000 0.00000 0.36670 0.00000
|
|
17 10PY 0.00000 0.18662 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00753 0.00000 0.22686 0.00000 -0.94144
|
|
19 11PX 0.00000 0.00000 0.00000 0.02758 0.00000
|
|
20 11PY 0.00000 -0.00404 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00203 0.00000 0.00530 0.00000 -0.55037
|
|
22 12D 0 0.00548 0.00000 -0.01549 0.00000 0.02607
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00756 0.00000
|
|
24 12D-1 0.00000 -0.07174 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.00656 0.00000 0.02220 0.00000 -0.04257
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00657 0.00000 -0.01597 0.00000 0.00119
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.00778 0.00000
|
|
29 13D-1 0.00000 -0.06579 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.01408 0.00000 0.02381 0.00000 -0.00209
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00194 0.00000 -0.01082 0.00000 0.08934
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.00506 0.00000
|
|
34 14D-1 0.00000 -0.02096 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00472 0.00000 0.00663 0.00000 -0.14711
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00246 0.00000 -0.00103 0.00000 0.00192
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00277 0.00000
|
|
39 15F-1 0.00000 0.01377 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00933 0.00000 -0.01146 0.00000 0.00699
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.00563 0.00000
|
|
43 15F-3 0.00000 -0.00978 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00073 0.00000 0.00207 0.00000 0.00475
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00196 0.00000
|
|
46 16F-1 0.00000 0.00306 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.00123 0.00000 -0.00042 0.00000 0.03261
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.00457 0.00000
|
|
50 16F-3 0.00000 -0.00186 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.08170 0.13384 -0.08878 0.00000 0.00138
|
|
52 2S 0.11384 0.19852 -0.15419 0.00000 -0.08943
|
|
53 3S 0.01313 0.04091 -0.05705 0.00000 -1.38976
|
|
54 4S 0.00102 0.00517 -0.00071 0.00000 -1.29249
|
|
55 5PX 0.00000 0.00000 0.00000 0.00566 0.00000
|
|
56 5PY -0.00709 -0.00569 0.00634 0.00000 -0.00545
|
|
57 5PZ 0.00606 0.00890 -0.00169 0.00000 0.00392
|
|
58 6PX 0.00000 0.00000 0.00000 0.01994 0.00000
|
|
59 6PY -0.01015 0.00222 0.00907 0.00000 0.04490
|
|
60 6PZ 0.01006 0.00747 0.00323 0.00000 -0.03872
|
|
61 7PX 0.00000 0.00000 0.00000 0.01099 0.00000
|
|
62 7PY 0.00369 0.00778 -0.00589 0.00000 0.31171
|
|
63 7PZ -0.00380 -0.01109 0.00414 0.00000 -0.28259
|
|
64 8D 0 0.00041 0.00165 0.00082 0.00000 -0.00063
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00173 0.00000
|
|
66 8D-1 -0.00250 -0.00129 0.00142 0.00000 0.00115
|
|
67 8D+2 -0.00146 -0.00004 0.00178 0.00000 0.00103
|
|
68 8D-2 0.00000 0.00000 0.00000 -0.00187 0.00000
|
|
69 9D 0 0.00038 -0.00001 0.00080 0.00000 -0.00511
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00229 0.00000
|
|
71 9D-1 0.00107 0.00387 -0.00416 0.00000 0.02402
|
|
72 9D+2 0.00098 0.00029 -0.00049 0.00000 0.01536
|
|
73 9D-2 0.00000 0.00000 0.00000 -0.00251 0.00000
|
|
74 3 H 1S 0.08170 -0.13384 -0.08878 0.00000 0.00138
|
|
75 2S 0.11384 -0.19852 -0.15419 0.00000 -0.08943
|
|
76 3S 0.01313 -0.04091 -0.05705 0.00000 -1.38976
|
|
77 4S 0.00102 -0.00517 -0.00071 0.00000 -1.29249
|
|
78 5PX 0.00000 0.00000 0.00000 0.00566 0.00000
|
|
79 5PY 0.00709 -0.00569 -0.00634 0.00000 0.00545
|
|
80 5PZ 0.00606 -0.00890 -0.00169 0.00000 0.00392
|
|
81 6PX 0.00000 0.00000 0.00000 0.01994 0.00000
|
|
82 6PY 0.01015 0.00222 -0.00907 0.00000 -0.04490
|
|
83 6PZ 0.01006 -0.00747 0.00323 0.00000 -0.03872
|
|
84 7PX 0.00000 0.00000 0.00000 0.01099 0.00000
|
|
85 7PY -0.00369 0.00778 0.00589 0.00000 -0.31171
|
|
86 7PZ -0.00380 0.01109 0.00414 0.00000 -0.28259
|
|
87 8D 0 0.00041 -0.00165 0.00082 0.00000 -0.00063
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00173 0.00000
|
|
89 8D-1 0.00250 -0.00129 -0.00142 0.00000 -0.00115
|
|
90 8D+2 -0.00146 0.00004 0.00178 0.00000 0.00103
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00187 0.00000
|
|
92 9D 0 0.00038 0.00001 0.00080 0.00000 -0.00511
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00229 0.00000
|
|
94 9D-1 -0.00107 0.00387 0.00416 0.00000 -0.02402
|
|
95 9D+2 0.00098 -0.00029 -0.00049 0.00000 0.01536
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00251 0.00000
|
|
11 12 13 14 15
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.04939 0.09067 0.10029 0.10893 0.14108
|
|
1 1 S 1S 0.00000 -0.00582 0.00000 0.00000 -0.02668
|
|
2 2S 0.00000 0.02486 0.00000 0.00000 0.06012
|
|
3 3S 0.00000 -0.04669 0.00000 0.00000 -0.31812
|
|
4 4S 0.00000 -0.01505 0.00000 0.00000 -0.10092
|
|
5 5S 0.00000 0.11348 0.00000 0.00000 3.54089
|
|
6 6S 0.00000 -0.91565 0.00000 0.00000 7.59947
|
|
7 7PX 0.00000 0.00000 0.06501 0.00000 0.00000
|
|
8 7PY 0.02926 0.00000 0.00000 0.03125 0.00000
|
|
9 7PZ 0.00000 0.04191 0.00000 0.00000 -0.05789
|
|
10 8PX 0.00000 0.00000 -0.04667 0.00000 0.00000
|
|
11 8PY -0.10447 0.00000 0.00000 -0.04287 0.00000
|
|
12 8PZ 0.00000 -0.06573 0.00000 0.00000 -0.06452
|
|
13 9PX 0.00000 0.00000 -0.08193 0.00000 0.00000
|
|
14 9PY -0.02599 0.00000 0.00000 -0.02529 0.00000
|
|
15 9PZ 0.00000 -0.04724 0.00000 0.00000 0.06295
|
|
16 10PX 0.00000 0.00000 -0.32221 0.00000 0.00000
|
|
17 10PY -1.47708 0.00000 0.00000 -1.36982 0.00000
|
|
18 10PZ 0.00000 -0.05653 0.00000 0.00000 -2.54705
|
|
19 11PX 0.00000 0.00000 1.38743 0.00000 0.00000
|
|
20 11PY -1.44868 0.00000 0.00000 -2.86363 0.00000
|
|
21 11PZ 0.00000 1.64814 0.00000 0.00000 -1.01541
|
|
22 12D 0 0.00000 0.03431 0.00000 0.00000 0.07901
|
|
23 12D+1 0.00000 0.00000 0.02549 0.00000 0.00000
|
|
24 12D-1 0.08608 0.00000 0.00000 -0.04188 0.00000
|
|
25 12D+2 0.00000 -0.04218 0.00000 0.00000 -0.12624
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00190 0.00000 0.00000 0.00350
|
|
28 13D+1 0.00000 0.00000 -0.00257 0.00000 0.00000
|
|
29 13D-1 0.00339 0.00000 0.00000 -0.05129 0.00000
|
|
30 13D+2 0.00000 -0.00500 0.00000 0.00000 -0.01964
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.33409 0.00000 0.00000 0.24326
|
|
33 14D+1 0.00000 0.00000 -0.19727 0.00000 0.00000
|
|
34 14D-1 0.50629 0.00000 0.00000 0.66498 0.00000
|
|
35 14D+2 0.00000 -0.03048 0.00000 0.00000 -0.52488
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00647 0.00000 0.00000 0.00703
|
|
38 15F+1 0.00000 0.00000 -0.00677 0.00000 0.00000
|
|
39 15F-1 -0.00360 0.00000 0.00000 0.01590 0.00000
|
|
40 15F+2 0.00000 0.00916 0.00000 0.00000 0.02230
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00889 0.00000 0.00000
|
|
43 15F-3 0.00284 0.00000 0.00000 -0.01154 0.00000
|
|
44 16F 0 0.00000 0.04242 0.00000 0.00000 0.01611
|
|
45 16F+1 0.00000 0.00000 0.02173 0.00000 0.00000
|
|
46 16F-1 -0.04366 0.00000 0.00000 -0.05384 0.00000
|
|
47 16F+2 0.00000 0.00210 0.00000 0.00000 0.08621
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.02031 0.00000 0.00000
|
|
50 16F-3 0.01746 0.00000 0.00000 0.05083 0.00000
|
|
51 2 H 1S -0.00861 0.02197 0.00000 0.05385 0.03430
|
|
52 2S 0.08931 -0.04522 0.00000 0.13782 -0.18887
|
|
53 3S 2.10046 0.49170 0.00000 2.28774 -3.99185
|
|
54 4S 3.92398 0.23050 0.00000 2.89054 -1.62764
|
|
55 5PX 0.00000 0.00000 -0.00382 0.00000 0.00000
|
|
56 5PY 0.00264 0.00036 0.00000 0.00139 -0.00349
|
|
57 5PZ -0.00318 -0.00010 0.00000 -0.00295 0.00321
|
|
58 6PX 0.00000 0.00000 0.01481 0.00000 0.00000
|
|
59 6PY -0.03485 -0.00920 0.00000 -0.02255 0.16437
|
|
60 6PZ 0.03064 0.00050 0.00000 0.00911 -0.13634
|
|
61 7PX 0.00000 0.00000 -0.24135 0.00000 0.00000
|
|
62 7PY -0.54808 -0.08501 0.00000 -0.02307 1.10488
|
|
63 7PZ 0.52359 -0.28309 0.00000 0.30826 -1.03799
|
|
64 8D 0 -0.00039 0.00107 0.00000 -0.00049 -0.00116
|
|
65 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
66 8D-1 -0.00038 -0.00083 0.00000 0.00088 0.00578
|
|
67 8D+2 0.00012 -0.00034 0.00000 -0.00141 0.00448
|
|
68 8D-2 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
69 9D 0 0.00471 -0.01731 0.00000 0.00927 -0.01526
|
|
70 9D+1 0.00000 0.00000 -0.00356 0.00000 0.00000
|
|
71 9D-1 -0.02932 0.01063 0.00000 0.01185 0.08391
|
|
72 9D+2 -0.01431 -0.00530 0.00000 0.03680 0.05031
|
|
73 9D-2 0.00000 0.00000 0.01239 0.00000 0.00000
|
|
74 3 H 1S 0.00861 0.02197 0.00000 -0.05385 0.03430
|
|
75 2S -0.08931 -0.04522 0.00000 -0.13782 -0.18887
|
|
76 3S -2.10046 0.49170 0.00000 -2.28774 -3.99185
|
|
77 4S -3.92398 0.23050 0.00000 -2.89054 -1.62764
|
|
78 5PX 0.00000 0.00000 -0.00382 0.00000 0.00000
|
|
79 5PY 0.00264 -0.00036 0.00000 0.00139 0.00349
|
|
80 5PZ 0.00318 -0.00010 0.00000 0.00295 0.00321
|
|
81 6PX 0.00000 0.00000 0.01481 0.00000 0.00000
|
|
82 6PY -0.03485 0.00920 0.00000 -0.02255 -0.16437
|
|
83 6PZ -0.03064 0.00050 0.00000 -0.00911 -0.13634
|
|
84 7PX 0.00000 0.00000 -0.24135 0.00000 0.00000
|
|
85 7PY -0.54808 0.08501 0.00000 -0.02307 -1.10488
|
|
86 7PZ -0.52359 -0.28309 0.00000 -0.30826 -1.03799
|
|
87 8D 0 0.00039 0.00107 0.00000 0.00049 -0.00116
|
|
88 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
89 8D-1 -0.00038 0.00083 0.00000 0.00088 -0.00578
|
|
90 8D+2 -0.00012 -0.00034 0.00000 0.00141 0.00448
|
|
91 8D-2 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
92 9D 0 -0.00471 -0.01731 0.00000 -0.00927 -0.01526
|
|
93 9D+1 0.00000 0.00000 -0.00356 0.00000 0.00000
|
|
94 9D-1 -0.02932 -0.01063 0.00000 0.01185 -0.08391
|
|
95 9D+2 0.01431 -0.00530 0.00000 -0.03680 0.05031
|
|
96 9D-2 0.00000 0.00000 -0.01239 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 0.16569 0.20645 0.21895 0.23842 0.24123
|
|
1 1 S 1S 0.00000 0.00214 -0.00049 0.00000 0.00000
|
|
2 2S 0.00000 -0.01591 -0.01402 0.00000 0.00000
|
|
3 3S 0.00000 -0.00441 -0.04444 0.00000 0.00000
|
|
4 4S 0.00000 -0.03443 -0.03859 0.00000 0.00000
|
|
5 5S 0.00000 0.81264 -0.23437 0.00000 0.00000
|
|
6 6S 0.00000 2.63862 3.32677 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.02759
|
|
8 7PY -0.12536 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.03374 0.07141 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.12211
|
|
11 8PY 0.20716 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.08391 -0.10714 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.02406
|
|
14 9PY 0.12138 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.03240 -0.07311 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.46562
|
|
17 10PY -3.87980 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -0.27565 -2.04056 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.41790
|
|
20 11PY -2.69478 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.14216 -0.89153 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.10643 0.16340 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.15459
|
|
24 12D-1 0.29252 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.13315 0.04351 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.16221 0.00000
|
|
27 13D 0 0.00000 0.03939 -0.08033 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.09908
|
|
29 13D-1 0.05571 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.08456 0.02957 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.10243 0.00000
|
|
32 14D 0 0.00000 -0.40258 0.41191 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.01756
|
|
34 14D-1 1.71796 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.16202 0.25507 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.04752 0.00000
|
|
37 15F 0 0.00000 -0.01076 0.00808 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00721
|
|
39 15F-1 -0.01358 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.00089 -0.00440 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.01490 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.01237
|
|
43 15F-3 0.00077 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.14508 -0.10725 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.07266
|
|
46 16F-1 -0.12891 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.10449 0.04312 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.17063 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.13089
|
|
50 16F-3 0.05723 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.06110 -0.04249 -0.03190 0.00000 0.00000
|
|
52 2S 0.14053 -0.19611 -0.17673 0.00000 0.00000
|
|
53 3S 6.13204 -1.55088 -1.62024 0.00000 0.00000
|
|
54 4S 3.70657 -0.35148 -0.39215 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00684 -0.00520
|
|
56 5PY 0.00260 -0.00935 -0.00598 0.00000 0.00000
|
|
57 5PZ 0.00034 0.00020 0.00439 0.00000 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.07147 -0.06786
|
|
59 6PY -0.11188 0.00537 0.09978 0.00000 0.00000
|
|
60 6PZ 0.11313 -0.12018 0.02252 0.00000 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 1.08001 -1.19740
|
|
62 7PY -1.60238 -0.55842 0.42735 0.00000 0.00000
|
|
63 7PZ 1.70949 -0.80707 0.88084 0.00000 0.00000
|
|
64 8D 0 0.00058 -0.00108 -0.00333 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00054 0.00393
|
|
66 8D-1 -0.00260 0.00381 0.00161 0.00000 0.00000
|
|
67 8D+2 -0.00120 0.00136 0.00534 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00357 -0.00060
|
|
69 9D 0 0.02135 -0.12545 0.12803 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.11611 -0.12111
|
|
71 9D-1 -0.06800 -0.00100 -0.06209 0.00000 0.00000
|
|
72 9D+2 -0.01494 -0.06546 0.03543 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 -0.12517 0.12346
|
|
74 3 H 1S 0.06110 -0.04249 -0.03190 0.00000 0.00000
|
|
75 2S -0.14053 -0.19611 -0.17673 0.00000 0.00000
|
|
76 3S -6.13204 -1.55088 -1.62024 0.00000 0.00000
|
|
77 4S -3.70657 -0.35148 -0.39215 0.00000 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 -0.00684 -0.00520
|
|
79 5PY 0.00260 0.00935 0.00598 0.00000 0.00000
|
|
80 5PZ -0.00034 0.00020 0.00439 0.00000 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 -0.07147 -0.06786
|
|
82 6PY -0.11188 -0.00537 -0.09978 0.00000 0.00000
|
|
83 6PZ -0.11313 -0.12018 0.02252 0.00000 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 -1.08001 -1.19740
|
|
85 7PY -1.60238 0.55842 -0.42735 0.00000 0.00000
|
|
86 7PZ -1.70949 -0.80707 0.88084 0.00000 0.00000
|
|
87 8D 0 -0.00058 -0.00108 -0.00333 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 -0.00054 0.00393
|
|
89 8D-1 -0.00260 -0.00381 -0.00161 0.00000 0.00000
|
|
90 8D+2 0.00120 0.00136 0.00534 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00357 0.00060
|
|
92 9D 0 -0.02135 -0.12545 0.12803 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 -0.11611 -0.12111
|
|
94 9D-1 -0.06800 0.00100 0.06209 0.00000 0.00000
|
|
95 9D+2 0.01494 -0.06546 0.03543 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 -0.12517 -0.12346
|
|
21 22 23 24 25
|
|
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.29475 0.33265 0.34007 0.36429 0.36821
|
|
1 1 S 1S 0.00000 0.01189 0.00000 0.00000 -0.00179
|
|
2 2S 0.00000 0.00160 0.00000 0.00000 0.00587
|
|
3 3S 0.00000 0.19749 0.00000 0.00000 -0.01792
|
|
4 4S 0.00000 0.00687 0.00000 0.00000 0.00546
|
|
5 5S 0.00000 4.35498 0.00000 0.00000 -1.82492
|
|
6 6S 0.00000 -2.31439 0.00000 0.00000 -1.89200
|
|
7 7PX 0.00000 0.00000 0.00000 -0.05040 0.00000
|
|
8 7PY 0.00053 0.00000 -0.02887 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.04634 0.00000 0.00000 -0.03490
|
|
10 8PX 0.00000 0.00000 0.00000 0.22797 0.00000
|
|
11 8PY -0.37775 0.00000 0.34521 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.32403 0.00000 0.00000 0.28884
|
|
13 9PX 0.00000 0.00000 0.00000 0.04237 0.00000
|
|
14 9PY 0.01468 0.00000 0.01647 0.00000 0.00000
|
|
15 9PZ 0.00000 0.06746 0.00000 0.00000 0.02447
|
|
16 10PX 0.00000 0.00000 0.00000 2.54284 0.00000
|
|
17 10PY -1.77624 0.00000 3.91597 0.00000 0.00000
|
|
18 10PZ 0.00000 -0.09525 0.00000 0.00000 2.69585
|
|
19 11PX 0.00000 0.00000 0.00000 0.95266 0.00000
|
|
20 11PY 1.21559 0.00000 1.01365 0.00000 0.00000
|
|
21 11PZ 0.00000 1.26207 0.00000 0.00000 0.93042
|
|
22 12D 0 0.00000 0.08684 0.00000 0.00000 -0.23650
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.11051 0.00000
|
|
24 12D-1 0.17749 0.00000 -0.14611 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.08026 0.00000 0.00000 -0.10696
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.05248 0.00000 0.00000 -0.08066
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.08082 0.00000
|
|
29 13D-1 -0.08375 0.00000 0.02438 0.00000 0.00000
|
|
30 13D+2 0.00000 0.06518 0.00000 0.00000 -0.02504
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.88403 0.00000 0.00000 -2.66382
|
|
33 14D+1 0.00000 0.00000 0.00000 -2.27608 0.00000
|
|
34 14D-1 -0.70733 0.00000 -0.01624 0.00000 0.00000
|
|
35 14D+2 0.00000 1.03392 0.00000 0.00000 -1.36399
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00333 0.00000 0.00000 -0.02830
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.02143 0.00000
|
|
39 15F-1 -0.02805 0.00000 0.04060 0.00000 0.00000
|
|
40 15F+2 0.00000 0.04513 0.00000 0.00000 -0.02280
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.01847 0.00000
|
|
43 15F-3 0.02532 0.00000 0.00206 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00623 0.00000 0.00000 0.33052
|
|
45 16F+1 0.00000 0.00000 0.00000 0.19351 0.00000
|
|
46 16F-1 0.04236 0.00000 -0.26276 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.16179 0.00000 0.00000 0.15743
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.17050 0.00000
|
|
50 16F-3 -0.07393 0.00000 -0.13246 0.00000 0.00000
|
|
51 2 H 1S 0.05555 -0.01744 -0.00330 0.00000 -0.01075
|
|
52 2S 0.21518 -0.10105 -0.11067 0.00000 -0.08725
|
|
53 3S 3.36043 -0.01341 -2.97238 0.00000 1.75166
|
|
54 4S 0.15056 0.09355 -0.92380 0.00000 0.28483
|
|
55 5PX 0.00000 0.00000 0.00000 0.00755 0.00000
|
|
56 5PY -0.00173 0.00358 0.00014 0.00000 0.01774
|
|
57 5PZ -0.00208 -0.00147 0.00405 0.00000 0.00939
|
|
58 6PX 0.00000 0.00000 0.00000 -0.06604 0.00000
|
|
59 6PY -0.13240 0.08895 0.02114 0.00000 -0.15600
|
|
60 6PZ 0.12002 -0.08030 -0.13884 0.00000 -0.06495
|
|
61 7PX 0.00000 0.00000 0.00000 -2.34077 0.00000
|
|
62 7PY -2.81635 1.22759 -0.60750 0.00000 -2.00126
|
|
63 7PZ 1.16699 -1.47229 -2.73384 0.00000 -1.21126
|
|
64 8D 0 0.00263 -0.00115 0.01216 0.00000 0.01054
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00779 0.00000
|
|
66 8D-1 -0.00433 -0.00116 -0.00004 0.00000 -0.00108
|
|
67 8D+2 0.00655 0.00321 0.01062 0.00000 0.00113
|
|
68 8D-2 0.00000 0.00000 0.00000 -0.01262 0.00000
|
|
69 9D 0 -0.02519 -0.02602 -0.31075 0.00000 -0.19908
|
|
70 9D+1 0.00000 0.00000 0.00000 -0.13847 0.00000
|
|
71 9D-1 -0.17907 0.23279 0.13214 0.00000 -0.05521
|
|
72 9D+2 -0.22245 0.10213 -0.12420 0.00000 -0.16766
|
|
73 9D-2 0.00000 0.00000 0.00000 0.20891 0.00000
|
|
74 3 H 1S -0.05555 -0.01744 0.00330 0.00000 -0.01075
|
|
75 2S -0.21518 -0.10105 0.11067 0.00000 -0.08725
|
|
76 3S -3.36043 -0.01341 2.97238 0.00000 1.75166
|
|
77 4S -0.15056 0.09355 0.92380 0.00000 0.28483
|
|
78 5PX 0.00000 0.00000 0.00000 0.00755 0.00000
|
|
79 5PY -0.00173 -0.00358 0.00014 0.00000 -0.01774
|
|
80 5PZ 0.00208 -0.00147 -0.00405 0.00000 0.00939
|
|
81 6PX 0.00000 0.00000 0.00000 -0.06604 0.00000
|
|
82 6PY -0.13240 -0.08895 0.02114 0.00000 0.15600
|
|
83 6PZ -0.12002 -0.08030 0.13884 0.00000 -0.06495
|
|
84 7PX 0.00000 0.00000 0.00000 -2.34077 0.00000
|
|
85 7PY -2.81635 -1.22759 -0.60750 0.00000 2.00126
|
|
86 7PZ -1.16699 -1.47229 2.73384 0.00000 -1.21126
|
|
87 8D 0 -0.00263 -0.00115 -0.01216 0.00000 0.01054
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00779 0.00000
|
|
89 8D-1 -0.00433 0.00116 -0.00004 0.00000 0.00108
|
|
90 8D+2 -0.00655 0.00321 -0.01062 0.00000 0.00113
|
|
91 8D-2 0.00000 0.00000 0.00000 0.01262 0.00000
|
|
92 9D 0 0.02519 -0.02602 0.31075 0.00000 -0.19908
|
|
93 9D+1 0.00000 0.00000 0.00000 -0.13847 0.00000
|
|
94 9D-1 -0.17907 -0.23279 0.13214 0.00000 0.05521
|
|
95 9D+2 0.22245 0.10213 0.12420 0.00000 -0.16766
|
|
96 9D-2 0.00000 0.00000 0.00000 -0.20891 0.00000
|
|
26 27 28 29 30
|
|
(A2)--V (A1)--V (B2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.36989 0.40069 0.40650 0.54022 0.55178
|
|
1 1 S 1S 0.00000 0.02622 0.00000 0.00000 -0.00950
|
|
2 2S 0.00000 -0.19177 0.00000 0.00000 0.09908
|
|
3 3S 0.00000 0.04004 0.00000 0.00000 0.03485
|
|
4 4S 0.00000 -0.07179 0.00000 0.00000 -0.04621
|
|
5 5S 0.00000 10.76504 0.00000 0.00000 3.70559
|
|
6 6S 0.00000 9.07844 0.00000 0.00000 0.77146
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.13251 -0.02529 0.00000
|
|
9 7PZ 0.00000 0.05755 0.00000 0.00000 -0.00455
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.31450 -0.98878 0.00000
|
|
12 8PZ 0.00000 -0.75478 0.00000 0.00000 -0.76651
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.13642 0.07379 0.00000
|
|
15 9PZ 0.00000 -0.02684 0.00000 0.00000 0.05185
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -14.38291 0.27317 0.00000
|
|
18 10PZ 0.00000 -5.05690 0.00000 0.00000 1.52094
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -3.01340 0.12143 0.00000
|
|
21 11PZ 0.00000 -0.86266 0.00000 0.00000 -0.12293
|
|
22 12D 0 0.00000 0.05212 0.00000 0.00000 -0.32865
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.59496 0.52855 0.00000
|
|
25 12D+2 0.00000 -0.19114 0.00000 0.00000 -0.67198
|
|
26 12D-2 -0.16586 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00114 0.00000 0.00000 0.01503
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.03416 0.13467 0.00000
|
|
30 13D+2 0.00000 -0.04402 0.00000 0.00000 -0.07829
|
|
31 13D-2 -0.07278 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.09571 0.00000 0.00000 -1.24726
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 5.67511 -1.57490 0.00000
|
|
35 14D+2 0.00000 -1.49926 0.00000 0.00000 0.31679
|
|
36 14D-2 -2.32016 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00855 0.00000 0.00000 0.02596
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.01048 -0.07564 0.00000
|
|
40 15F+2 0.00000 0.04852 0.00000 0.00000 0.06172
|
|
41 15F-2 -0.03188 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00645 0.02196 0.00000
|
|
44 16F 0 0.00000 0.08070 0.00000 0.00000 0.19562
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.49369 0.15845 0.00000
|
|
47 16F+2 0.00000 0.11512 0.00000 0.00000 0.02557
|
|
48 16F-2 0.34909 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.15672 -0.03932 0.00000
|
|
51 2 H 1S 0.00000 -0.02299 0.02307 -0.05249 0.07142
|
|
52 2S 0.00000 -0.50506 0.91494 -0.91205 0.69374
|
|
53 3S 0.00000 -8.98914 21.02622 4.26364 -2.19805
|
|
54 4S 0.00000 -1.22770 3.16510 0.26957 -0.13034
|
|
55 5PX -0.00973 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 -0.01846 0.01431 0.03245 -0.00636
|
|
57 5PZ 0.00000 0.02246 -0.01835 -0.02197 0.02701
|
|
58 6PX 0.10630 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 0.24646 -0.27505 -0.29264 0.15100
|
|
60 6PZ 0.00000 -0.28564 0.21939 0.27197 -0.28912
|
|
61 7PX 2.33688 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 1.95479 -4.66220 -2.77211 0.18543
|
|
63 7PZ 0.00000 -2.64683 4.16707 1.02341 -1.71161
|
|
64 8D 0 0.00000 0.00020 0.00005 0.00870 -0.00319
|
|
65 8D+1 -0.01259 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 0.00906 -0.00276 -0.01688 0.00973
|
|
67 8D+2 0.00000 0.00548 -0.00136 -0.00023 0.00817
|
|
68 8D-2 0.00907 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 -0.11246 -0.03421 -0.01785 -0.25666
|
|
70 9D+1 0.22176 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.24584 -0.09944 -0.29398 0.24358
|
|
72 9D+2 0.00000 0.11327 -0.01109 -0.32585 -0.08148
|
|
73 9D-2 -0.19167 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 -0.02299 -0.02307 0.05249 0.07142
|
|
75 2S 0.00000 -0.50506 -0.91494 0.91205 0.69374
|
|
76 3S 0.00000 -8.98914 -21.02622 -4.26364 -2.19805
|
|
77 4S 0.00000 -1.22770 -3.16510 -0.26957 -0.13034
|
|
78 5PX 0.00973 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 0.01846 0.01431 0.03245 0.00636
|
|
80 5PZ 0.00000 0.02246 0.01835 0.02197 0.02701
|
|
81 6PX -0.10630 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00000 -0.24646 -0.27505 -0.29264 -0.15100
|
|
83 6PZ 0.00000 -0.28564 -0.21939 -0.27197 -0.28912
|
|
84 7PX -2.33688 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -1.95479 -4.66220 -2.77211 -0.18543
|
|
86 7PZ 0.00000 -2.64683 -4.16707 -1.02341 -1.71161
|
|
87 8D 0 0.00000 0.00020 -0.00005 -0.00870 -0.00319
|
|
88 8D+1 0.01259 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 -0.00906 -0.00276 -0.01688 -0.00973
|
|
90 8D+2 0.00000 0.00548 0.00136 0.00023 0.00817
|
|
91 8D-2 0.00907 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 -0.11246 0.03421 0.01785 -0.25666
|
|
93 9D+1 -0.22176 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 -0.24584 -0.09944 -0.29398 -0.24358
|
|
95 9D+2 0.00000 0.11327 0.01109 0.32585 -0.08148
|
|
96 9D-2 -0.19167 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(B1)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 0.58072 0.60939 0.68942 0.69322 0.70722
|
|
1 1 S 1S 0.00000 0.00680 0.00239 0.00000 0.00000
|
|
2 2S 0.00000 -0.10274 -0.05880 0.00000 0.00000
|
|
3 3S 0.00000 -0.11817 -0.08303 0.00000 0.00000
|
|
4 4S 0.00000 -0.18374 -0.03785 0.00000 0.00000
|
|
5 5S 0.00000 4.42579 -0.79656 0.00000 0.00000
|
|
6 6S 0.00000 6.07460 0.91579 0.00000 0.00000
|
|
7 7PX 0.14345 0.00000 0.00000 0.00000 0.00511
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.14599 0.01143 0.00000 0.00000
|
|
10 8PX -1.01154 0.00000 0.00000 0.00000 0.30413
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.66388 0.45324 0.00000 0.00000
|
|
13 9PX -0.07645 0.00000 0.00000 0.00000 -0.03876
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.13568 -0.04035 0.00000 0.00000
|
|
16 10PX 3.75503 0.00000 0.00000 0.00000 -0.35226
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -5.89147 -1.09634 0.00000 0.00000
|
|
19 11PX -0.32511 0.00000 0.00000 0.00000 0.04453
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.58672 -0.19662 0.00000 0.00000
|
|
22 12D 0 0.00000 0.66477 -0.99477 0.00000 0.00000
|
|
23 12D+1 -0.46193 0.00000 0.00000 0.00000 -1.02408
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.57088 -0.44122 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 1.22860 0.00000
|
|
27 13D 0 0.00000 0.01634 -0.10910 0.00000 0.00000
|
|
28 13D+1 0.00254 0.00000 0.00000 0.00000 -0.13673
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.05441 0.00222 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.12003 0.00000
|
|
32 14D 0 0.00000 0.91100 1.38673 0.00000 0.00000
|
|
33 14D+1 -0.94791 0.00000 0.00000 0.00000 1.05109
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.25098 -0.02693 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.66909 0.00000
|
|
37 15F 0 0.00000 0.00292 0.00150 0.00000 0.00000
|
|
38 15F+1 0.00778 0.00000 0.00000 0.00000 0.00251
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.05001 0.00925 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.00989 0.00000
|
|
42 15F+3 -0.00701 0.00000 0.00000 0.00000 0.01127
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00029 0.24295 0.00000 0.00000
|
|
45 16F+1 0.11584 0.00000 0.00000 0.00000 0.07337
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.33163 0.14078 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.34747 0.00000
|
|
49 16F+3 -0.16515 0.00000 0.00000 0.00000 -0.21776
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00000 0.09183 0.00173 0.00000 0.00000
|
|
52 2S 0.00000 -0.61534 -0.44084 0.00000 0.00000
|
|
53 3S 0.00000 -5.26555 -0.09856 0.00000 0.00000
|
|
54 4S 0.00000 -0.59328 -0.06171 0.00000 0.00000
|
|
55 5PX 0.02538 0.00000 0.00000 0.00522 -0.00472
|
|
56 5PY 0.00000 -0.02462 -0.00136 0.00000 0.00000
|
|
57 5PZ 0.00000 0.00239 -0.00873 0.00000 0.00000
|
|
58 6PX -0.22392 0.00000 0.00000 0.05704 0.13613
|
|
59 6PY 0.00000 0.44696 0.09825 0.00000 0.00000
|
|
60 6PZ 0.00000 -0.21128 0.10465 0.00000 0.00000
|
|
61 7PX -1.36446 0.00000 0.00000 -0.40405 0.06392
|
|
62 7PY 0.00000 0.94809 -0.22828 0.00000 0.00000
|
|
63 7PZ 0.00000 0.03363 0.52603 0.00000 0.00000
|
|
64 8D 0 0.00000 -0.00626 0.00178 0.00000 0.00000
|
|
65 8D+1 0.00923 0.00000 0.00000 -0.00404 0.00976
|
|
66 8D-1 0.00000 0.01622 0.00613 0.00000 0.00000
|
|
67 8D+2 0.00000 0.01584 -0.01014 0.00000 0.00000
|
|
68 8D-2 -0.00597 0.00000 0.00000 -0.00818 0.00973
|
|
69 9D 0 0.00000 0.18109 -0.25005 0.00000 0.00000
|
|
70 9D+1 -0.26720 0.00000 0.00000 -0.16386 -0.28265
|
|
71 9D-1 0.00000 -0.12338 -0.21800 0.00000 0.00000
|
|
72 9D+2 0.00000 0.02758 -0.04500 0.00000 0.00000
|
|
73 9D-2 0.26887 0.00000 0.00000 0.32163 -0.03685
|
|
74 3 H 1S 0.00000 0.09183 0.00173 0.00000 0.00000
|
|
75 2S 0.00000 -0.61534 -0.44084 0.00000 0.00000
|
|
76 3S 0.00000 -5.26555 -0.09856 0.00000 0.00000
|
|
77 4S 0.00000 -0.59328 -0.06171 0.00000 0.00000
|
|
78 5PX 0.02538 0.00000 0.00000 -0.00522 -0.00472
|
|
79 5PY 0.00000 0.02462 0.00136 0.00000 0.00000
|
|
80 5PZ 0.00000 0.00239 -0.00873 0.00000 0.00000
|
|
81 6PX -0.22392 0.00000 0.00000 -0.05704 0.13613
|
|
82 6PY 0.00000 -0.44696 -0.09825 0.00000 0.00000
|
|
83 6PZ 0.00000 -0.21128 0.10465 0.00000 0.00000
|
|
84 7PX -1.36446 0.00000 0.00000 0.40405 0.06392
|
|
85 7PY 0.00000 -0.94809 0.22828 0.00000 0.00000
|
|
86 7PZ 0.00000 0.03363 0.52603 0.00000 0.00000
|
|
87 8D 0 0.00000 -0.00626 0.00178 0.00000 0.00000
|
|
88 8D+1 0.00923 0.00000 0.00000 0.00404 0.00976
|
|
89 8D-1 0.00000 -0.01622 -0.00613 0.00000 0.00000
|
|
90 8D+2 0.00000 0.01584 -0.01014 0.00000 0.00000
|
|
91 8D-2 0.00597 0.00000 0.00000 -0.00818 -0.00973
|
|
92 9D 0 0.00000 0.18109 -0.25005 0.00000 0.00000
|
|
93 9D+1 -0.26720 0.00000 0.00000 0.16386 -0.28265
|
|
94 9D-1 0.00000 0.12338 0.21800 0.00000 0.00000
|
|
95 9D+2 0.00000 0.02758 -0.04500 0.00000 0.00000
|
|
96 9D-2 -0.26887 0.00000 0.00000 0.32163 0.03685
|
|
36 37 38 39 40
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.78568 0.81561 0.82882 0.85035 0.87440
|
|
1 1 S 1S 0.00000 0.00000 -0.00565 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.12735 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.35423 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.08155 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.42668 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.97745 0.00000 0.00000
|
|
7 7PX -0.00893 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.12858 0.00000 -0.06980 -0.06998
|
|
9 7PZ 0.00000 0.00000 0.00688 0.00000 0.00000
|
|
10 8PX -0.12199 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.07542 0.00000 0.84756 0.80689
|
|
12 8PZ 0.00000 0.00000 0.58973 0.00000 0.00000
|
|
13 9PX 0.02652 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.15226 0.00000 0.09190 0.05928
|
|
15 9PZ 0.00000 0.00000 -0.01532 0.00000 0.00000
|
|
16 10PX -0.40768 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -12.81986 0.00000 -11.80659 -12.61315
|
|
18 10PZ 0.00000 0.00000 0.32313 0.00000 0.00000
|
|
19 11PX -0.08239 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.87461 0.00000 -1.58950 -0.66733
|
|
21 11PZ 0.00000 0.00000 -0.36649 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.37981 0.00000 0.00000
|
|
23 12D+1 0.49421 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 1.27237 0.00000 0.40019 1.08509
|
|
25 12D+2 0.00000 0.00000 0.38272 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.03786 0.00000 0.00000
|
|
28 13D+1 0.02085 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.11609 0.00000 -0.17968 -0.05670
|
|
30 13D+2 0.00000 0.00000 0.19048 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.72219 0.00000 0.00000
|
|
33 14D+1 0.21166 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 2.58248 0.00000 4.42449 4.13541
|
|
35 14D+2 0.00000 0.00000 -1.63846 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
38 15F+1 -0.05384 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.10136 0.00000 0.01063 -0.03934
|
|
40 15F+2 0.00000 0.00000 -0.05349 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.03891 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.06330 0.00000 -0.03369 0.08331
|
|
44 16F 0 0.00000 0.00000 0.45987 0.00000 0.00000
|
|
45 16F+1 0.20752 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.47732 0.00000 -0.56355 -1.12523
|
|
47 16F+2 0.00000 0.00000 0.75042 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.33864 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.13199 0.00000 0.62109 -0.45240
|
|
51 2 H 1S 0.00000 -0.05057 0.03549 -0.03607 -0.06312
|
|
52 2S 0.00000 0.72517 -0.02338 0.67648 0.92448
|
|
53 3S 0.00000 14.69425 -0.71620 13.05375 17.52494
|
|
54 4S 0.00000 0.94781 -0.13108 0.97076 0.81378
|
|
55 5PX -0.00452 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 -0.00521 0.01484 -0.00721 0.02061
|
|
57 5PZ 0.00000 -0.03257 0.01478 -0.00842 -0.00155
|
|
58 6PX 0.01687 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 -0.30454 -0.14854 -0.28244 -0.46591
|
|
60 6PZ 0.00000 0.49035 -0.23523 0.28576 0.38641
|
|
61 7PX 0.30308 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 -2.48378 -1.33453 -1.14496 -4.53880
|
|
63 7PZ 0.00000 4.35046 -0.18417 2.44306 2.36215
|
|
64 8D 0 0.00000 -0.01728 0.00933 0.00155 0.01135
|
|
65 8D+1 0.02373 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.02195 0.00334 -0.00103 -0.02777
|
|
67 8D+2 0.00000 -0.02409 -0.00593 -0.02368 0.00995
|
|
68 8D-2 0.02136 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.65697 -0.36310 -0.03826 -0.44219
|
|
70 9D+1 -0.24238 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 -0.36623 -0.46461 0.21337 0.20074
|
|
72 9D+2 0.00000 0.19598 -0.29148 0.64784 -0.26673
|
|
73 9D-2 -0.43454 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.05057 0.03549 0.03607 0.06312
|
|
75 2S 0.00000 -0.72517 -0.02338 -0.67648 -0.92448
|
|
76 3S 0.00000 -14.69425 -0.71620 -13.05375 -17.52494
|
|
77 4S 0.00000 -0.94781 -0.13108 -0.97076 -0.81378
|
|
78 5PX -0.00452 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 -0.00521 -0.01484 -0.00721 0.02061
|
|
80 5PZ 0.00000 0.03257 0.01478 0.00842 0.00155
|
|
81 6PX 0.01687 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00000 -0.30454 0.14854 -0.28244 -0.46591
|
|
83 6PZ 0.00000 -0.49035 -0.23523 -0.28576 -0.38641
|
|
84 7PX 0.30308 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -2.48378 1.33453 -1.14496 -4.53880
|
|
86 7PZ 0.00000 -4.35046 -0.18417 -2.44306 -2.36215
|
|
87 8D 0 0.00000 0.01728 0.00933 -0.00155 -0.01135
|
|
88 8D+1 0.02373 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 -0.02195 -0.00334 -0.00103 -0.02777
|
|
90 8D+2 0.00000 0.02409 -0.00593 0.02368 -0.00995
|
|
91 8D-2 -0.02136 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 -0.65697 -0.36310 0.03826 0.44219
|
|
93 9D+1 -0.24238 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 -0.36623 0.46461 0.21337 0.20074
|
|
95 9D+2 0.00000 -0.19598 -0.29148 -0.64784 0.26673
|
|
96 9D-2 0.43454 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(A2)--V (A1)--V (B1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.88269 0.89437 0.91577 0.95175 0.98786
|
|
1 1 S 1S 0.00000 -0.00141 0.00000 -0.03336 -0.03980
|
|
2 2S 0.00000 0.03356 0.00000 -0.01814 0.08123
|
|
3 3S 0.00000 0.03786 0.00000 -0.61434 -0.54790
|
|
4 4S 0.00000 -0.01670 0.00000 -0.15668 -0.26588
|
|
5 5S 0.00000 1.27936 0.00000 5.80247 15.11626
|
|
6 6S 0.00000 -1.77919 0.00000 2.59904 5.50151
|
|
7 7PX 0.00000 0.00000 0.03627 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.02801 0.00000 -0.07472 -0.13363
|
|
10 8PX 0.00000 0.00000 0.53286 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.16532 0.00000 -0.74074 -1.07264
|
|
13 9PX 0.00000 0.00000 -0.10574 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.04581 0.00000 0.15585 0.20390
|
|
16 10PX 0.00000 0.00000 2.98205 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 2.49652 0.00000 -2.82752 -4.81508
|
|
19 11PX 0.00000 0.00000 0.51269 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.73599 0.00000 -0.42357 -0.35276
|
|
22 12D 0 0.00000 0.12088 0.00000 0.78113 -0.15306
|
|
23 12D+1 0.00000 0.00000 -0.12169 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.63867 0.00000 0.46790 -0.37503
|
|
26 12D-2 -0.34427 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.16779 0.00000 -0.10800 0.04187
|
|
28 13D+1 0.00000 0.00000 0.14576 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.00391 0.00000 -0.03757 0.03789
|
|
31 13D-2 0.17046 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -2.08971 0.00000 0.70676 -0.14851
|
|
33 14D+1 0.00000 0.00000 -1.74025 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.48536 0.00000 -0.21310 -1.00128
|
|
36 14D-2 -1.86015 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.04074 0.00000 0.03352 0.03990
|
|
38 15F+1 0.00000 0.00000 -0.05573 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.08219 0.00000 0.10866 0.10577
|
|
41 15F-2 -0.02844 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.04379 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.78997 0.00000 -0.89164 0.35190
|
|
45 16F+1 0.00000 0.00000 0.78613 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.31178 0.00000 -0.68911 0.41486
|
|
48 16F-2 1.24987 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.89698 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00000 -0.00253 0.00000 0.04886 0.09402
|
|
52 2S 0.00000 -0.16342 0.00000 0.66487 -0.87391
|
|
53 3S 0.00000 0.70539 0.00000 -4.09228 -8.82194
|
|
54 4S 0.00000 0.15520 0.00000 -0.27357 -0.66402
|
|
55 5PX -0.03369 0.00000 0.02236 0.00000 0.00000
|
|
56 5PY 0.00000 0.01544 0.00000 -0.02083 -0.02149
|
|
57 5PZ 0.00000 0.01384 0.00000 -0.00742 0.03644
|
|
58 6PX 0.32151 0.00000 -0.19933 0.00000 0.00000
|
|
59 6PY 0.00000 -0.16282 0.00000 0.51056 0.52984
|
|
60 6PZ 0.00000 -0.22139 0.00000 -0.03240 -0.72231
|
|
61 7PX 2.11659 0.00000 -2.05467 0.00000 0.00000
|
|
62 7PY 0.00000 -0.76350 0.00000 1.50748 2.16961
|
|
63 7PZ 0.00000 -1.57985 0.00000 -0.44527 -2.82843
|
|
64 8D 0 0.00000 0.01355 0.00000 0.00599 -0.00222
|
|
65 8D+1 -0.02052 0.00000 0.01675 0.00000 0.00000
|
|
66 8D-1 0.00000 0.01817 0.00000 0.03705 0.00722
|
|
67 8D+2 0.00000 -0.00917 0.00000 -0.00330 0.00796
|
|
68 8D-2 0.01561 0.00000 -0.01238 0.00000 0.00000
|
|
69 9D 0 0.00000 -0.63544 0.00000 0.32040 -0.46960
|
|
70 9D+1 0.79423 0.00000 -0.54785 0.00000 0.00000
|
|
71 9D-1 0.00000 0.01291 0.00000 -0.16037 1.02566
|
|
72 9D+2 0.00000 -0.01870 0.00000 0.83092 0.32752
|
|
73 9D-2 -0.62857 0.00000 0.60455 0.00000 0.00000
|
|
74 3 H 1S 0.00000 -0.00253 0.00000 0.04886 0.09402
|
|
75 2S 0.00000 -0.16342 0.00000 0.66487 -0.87391
|
|
76 3S 0.00000 0.70539 0.00000 -4.09228 -8.82194
|
|
77 4S 0.00000 0.15520 0.00000 -0.27357 -0.66402
|
|
78 5PX 0.03369 0.00000 0.02236 0.00000 0.00000
|
|
79 5PY 0.00000 -0.01544 0.00000 0.02083 0.02149
|
|
80 5PZ 0.00000 0.01384 0.00000 -0.00742 0.03644
|
|
81 6PX -0.32151 0.00000 -0.19933 0.00000 0.00000
|
|
82 6PY 0.00000 0.16282 0.00000 -0.51056 -0.52984
|
|
83 6PZ 0.00000 -0.22139 0.00000 -0.03240 -0.72231
|
|
84 7PX -2.11659 0.00000 -2.05467 0.00000 0.00000
|
|
85 7PY 0.00000 0.76350 0.00000 -1.50748 -2.16961
|
|
86 7PZ 0.00000 -1.57985 0.00000 -0.44527 -2.82843
|
|
87 8D 0 0.00000 0.01355 0.00000 0.00599 -0.00222
|
|
88 8D+1 0.02052 0.00000 0.01675 0.00000 0.00000
|
|
89 8D-1 0.00000 -0.01817 0.00000 -0.03705 -0.00722
|
|
90 8D+2 0.00000 -0.00917 0.00000 -0.00330 0.00796
|
|
91 8D-2 0.01561 0.00000 0.01238 0.00000 0.00000
|
|
92 9D 0 0.00000 -0.63544 0.00000 0.32040 -0.46960
|
|
93 9D+1 -0.79423 0.00000 -0.54785 0.00000 0.00000
|
|
94 9D-1 0.00000 -0.01291 0.00000 0.16037 -1.02566
|
|
95 9D+2 0.00000 -0.01870 0.00000 0.83092 0.32752
|
|
96 9D-2 -0.62857 0.00000 -0.60455 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.99901 1.05364 1.07477 1.08349 1.10695
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.02322
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.06936
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.53911
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.09356
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.73888
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -1.07947
|
|
7 7PX 0.00000 0.00000 0.00189 0.00000 0.00000
|
|
8 7PY -0.04856 0.00000 0.00000 -0.10071 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.01826
|
|
10 8PX 0.00000 0.00000 0.93461 0.00000 0.00000
|
|
11 8PY 0.04252 0.00000 0.00000 -0.85951 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.37850
|
|
13 9PX 0.00000 0.00000 -0.06258 0.00000 0.00000
|
|
14 9PY 0.05568 0.00000 0.00000 0.17670 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00283
|
|
16 10PX 0.00000 0.00000 0.76215 0.00000 0.00000
|
|
17 10PY -4.22272 0.00000 0.00000 -7.01397 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.24657
|
|
19 11PX 0.00000 0.00000 0.11729 0.00000 0.00000
|
|
20 11PY -0.20009 0.00000 0.00000 -0.95705 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.14851
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.51535
|
|
23 12D+1 0.00000 0.00000 -0.68471 0.00000 0.00000
|
|
24 12D-1 1.13308 0.00000 0.00000 0.59506 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.51066
|
|
26 12D-2 0.00000 -0.57909 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00628
|
|
28 13D+1 0.00000 0.00000 0.06180 0.00000 0.00000
|
|
29 13D-1 0.05256 0.00000 0.00000 -0.02054 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.05750
|
|
31 13D-2 0.00000 -0.01353 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.28683
|
|
33 14D+1 0.00000 0.00000 -0.22961 0.00000 0.00000
|
|
34 14D-1 1.46853 0.00000 0.00000 2.25332 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.25621
|
|
36 14D-2 0.00000 -0.22758 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.03707
|
|
38 15F+1 0.00000 0.00000 0.00958 0.00000 0.00000
|
|
39 15F-1 -0.12428 0.00000 0.00000 0.01431 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.10981
|
|
41 15F-2 0.00000 0.06539 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.13136 0.00000 0.00000
|
|
43 15F-3 -0.02001 0.00000 0.00000 -0.04554 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.61300
|
|
45 16F+1 0.00000 0.00000 0.25182 0.00000 0.00000
|
|
46 16F-1 -0.28110 0.00000 0.00000 -0.92242 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 1.14490
|
|
48 16F-2 0.00000 -0.43444 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.94674 0.00000 0.00000
|
|
50 16F-3 0.21184 0.00000 0.00000 0.92202 0.00000
|
|
51 2 H 1S -0.04504 0.00000 0.00000 -0.07121 0.01707
|
|
52 2S 1.24290 0.00000 0.00000 1.32588 -1.18214
|
|
53 3S 6.16072 0.00000 0.00000 9.44068 1.74724
|
|
54 4S 0.45394 0.00000 0.00000 1.14522 0.10422
|
|
55 5PX 0.00000 0.00370 -0.00750 0.00000 0.00000
|
|
56 5PY 0.01211 0.00000 0.00000 0.01814 0.00258
|
|
57 5PZ -0.00389 0.00000 0.00000 -0.01139 -0.00611
|
|
58 6PX 0.00000 -0.07620 0.14186 0.00000 0.00000
|
|
59 6PY -0.28273 0.00000 0.00000 -0.41184 -0.06321
|
|
60 6PZ 0.35550 0.00000 0.00000 0.30170 0.14261
|
|
61 7PX 0.00000 0.12067 -0.64958 0.00000 0.00000
|
|
62 7PY -2.06522 0.00000 0.00000 -2.18676 -0.28832
|
|
63 7PZ 0.84374 0.00000 0.00000 2.26191 0.52073
|
|
64 8D 0 0.03953 0.00000 0.00000 -0.01804 0.01871
|
|
65 8D+1 0.00000 -0.04024 0.00902 0.00000 0.00000
|
|
66 8D-1 -0.00061 0.00000 0.00000 0.00436 -0.00541
|
|
67 8D+2 -0.00636 0.00000 0.00000 0.02169 -0.03484
|
|
68 8D-2 0.00000 -0.03197 -0.02576 0.00000 0.00000
|
|
69 9D 0 -0.87597 0.00000 0.00000 0.54146 -0.24545
|
|
70 9D+1 0.00000 0.87972 -0.31667 0.00000 0.00000
|
|
71 9D-1 -0.53140 0.00000 0.00000 -0.55953 -0.16440
|
|
72 9D+2 -0.36917 0.00000 0.00000 -0.64159 0.73742
|
|
73 9D-2 0.00000 0.47414 0.94524 0.00000 0.00000
|
|
74 3 H 1S 0.04504 0.00000 0.00000 0.07121 0.01707
|
|
75 2S -1.24290 0.00000 0.00000 -1.32588 -1.18214
|
|
76 3S -6.16072 0.00000 0.00000 -9.44068 1.74724
|
|
77 4S -0.45394 0.00000 0.00000 -1.14522 0.10422
|
|
78 5PX 0.00000 -0.00370 -0.00750 0.00000 0.00000
|
|
79 5PY 0.01211 0.00000 0.00000 0.01814 -0.00258
|
|
80 5PZ 0.00389 0.00000 0.00000 0.01139 -0.00611
|
|
81 6PX 0.00000 0.07620 0.14186 0.00000 0.00000
|
|
82 6PY -0.28273 0.00000 0.00000 -0.41184 0.06321
|
|
83 6PZ -0.35550 0.00000 0.00000 -0.30170 0.14261
|
|
84 7PX 0.00000 -0.12067 -0.64958 0.00000 0.00000
|
|
85 7PY -2.06522 0.00000 0.00000 -2.18676 0.28832
|
|
86 7PZ -0.84374 0.00000 0.00000 -2.26191 0.52073
|
|
87 8D 0 -0.03953 0.00000 0.00000 0.01804 0.01871
|
|
88 8D+1 0.00000 0.04024 0.00902 0.00000 0.00000
|
|
89 8D-1 -0.00061 0.00000 0.00000 0.00436 0.00541
|
|
90 8D+2 0.00636 0.00000 0.00000 -0.02169 -0.03484
|
|
91 8D-2 0.00000 -0.03197 0.02576 0.00000 0.00000
|
|
92 9D 0 0.87597 0.00000 0.00000 -0.54146 -0.24545
|
|
93 9D+1 0.00000 -0.87972 -0.31667 0.00000 0.00000
|
|
94 9D-1 -0.53140 0.00000 0.00000 -0.55953 0.16440
|
|
95 9D+2 0.36917 0.00000 0.00000 0.64159 0.73742
|
|
96 9D-2 0.00000 0.47414 -0.94524 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(A2)--V (B1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 1.12566 1.16009 1.19664 1.27100 1.33745
|
|
1 1 S 1S 0.00000 0.00000 0.00084 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01751 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.05449 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.04813 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.18984 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.38678 0.00000 0.00000
|
|
7 7PX 0.00000 0.00702 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.06290 -0.07831
|
|
9 7PZ 0.00000 0.00000 0.01048 0.00000 0.00000
|
|
10 8PX 0.00000 -0.56776 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 1.37686 -0.62597
|
|
12 8PZ 0.00000 0.00000 -0.81789 0.00000 0.00000
|
|
13 9PX 0.00000 0.02023 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.11211 0.08061
|
|
15 9PZ 0.00000 0.00000 0.02277 0.00000 0.00000
|
|
16 10PX 0.00000 -0.24694 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -5.08652 8.33834
|
|
18 10PZ 0.00000 0.00000 -0.24983 0.00000 0.00000
|
|
19 11PX 0.00000 -0.01828 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.01700 0.57389
|
|
21 11PZ 0.00000 0.00000 0.07782 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.87375 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.08500 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.07484 -1.80473
|
|
25 12D+2 0.00000 0.00000 0.74514 0.00000 0.00000
|
|
26 12D-2 0.45534 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.09504 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.06275 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.05921 -0.21931
|
|
30 13D+2 0.00000 0.00000 -0.04727 0.00000 0.00000
|
|
31 13D-2 -0.08457 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.31099 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.42815 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 1.37361 -3.70568
|
|
35 14D+2 0.00000 0.00000 0.03750 0.00000 0.00000
|
|
36 14D-2 -0.23141 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.12245 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.12918 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.01990 -0.04883
|
|
40 15F+2 0.00000 0.00000 -0.04759 0.00000 0.00000
|
|
41 15F-2 -0.11615 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.04001 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 -0.10549 -0.01920
|
|
44 16F 0 0.00000 0.00000 0.99523 0.00000 0.00000
|
|
45 16F+1 0.00000 1.49313 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.57375 1.85932
|
|
47 16F+2 0.00000 0.00000 0.22612 0.00000 0.00000
|
|
48 16F-2 0.74630 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.72948 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 1.31595 -0.30587
|
|
51 2 H 1S 0.00000 0.00000 0.02297 0.02671 0.06099
|
|
52 2S 0.00000 0.00000 -0.10717 0.08743 -3.21844
|
|
53 3S 0.00000 0.00000 0.38452 5.50301 -5.15881
|
|
54 4S 0.00000 0.00000 0.01911 -0.10348 -0.25332
|
|
55 5PX -0.01025 0.00617 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.00000 0.01325 -0.01841 0.02013
|
|
57 5PZ 0.00000 0.00000 0.00614 -0.00951 -0.02073
|
|
58 6PX 0.13900 -0.06544 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 0.00000 -0.18349 0.40366 -0.05471
|
|
60 6PZ 0.00000 0.00000 0.04647 0.11624 0.24887
|
|
61 7PX -0.52431 0.22723 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 0.00000 0.40660 -1.07183 -0.57292
|
|
63 7PZ 0.00000 0.00000 0.32781 0.32073 -0.67030
|
|
64 8D 0 0.00000 0.00000 -0.02360 -0.00249 0.00400
|
|
65 8D+1 0.00410 -0.03877 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 0.00000 -0.01828 -0.03714 0.00221
|
|
67 8D+2 0.00000 0.00000 -0.01404 0.02995 0.02956
|
|
68 8D-2 -0.04189 -0.01079 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 1.10740 0.01632 0.16824
|
|
70 9D+1 -0.34828 1.09654 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.00000 0.22966 1.45098 -0.33891
|
|
72 9D+2 0.00000 0.00000 0.35908 -0.59986 -0.99104
|
|
73 9D-2 1.02872 0.33131 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.00000 0.02297 -0.02671 -0.06099
|
|
75 2S 0.00000 0.00000 -0.10717 -0.08743 3.21844
|
|
76 3S 0.00000 0.00000 0.38452 -5.50301 5.15881
|
|
77 4S 0.00000 0.00000 0.01911 0.10348 0.25332
|
|
78 5PX 0.01025 0.00617 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 0.00000 -0.01325 -0.01841 0.02013
|
|
80 5PZ 0.00000 0.00000 0.00614 0.00951 0.02073
|
|
81 6PX -0.13900 -0.06544 0.00000 0.00000 0.00000
|
|
82 6PY 0.00000 0.00000 0.18349 0.40366 -0.05471
|
|
83 6PZ 0.00000 0.00000 0.04647 -0.11624 -0.24887
|
|
84 7PX 0.52431 0.22723 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 0.00000 -0.40660 -1.07183 -0.57292
|
|
86 7PZ 0.00000 0.00000 0.32781 -0.32073 0.67030
|
|
87 8D 0 0.00000 0.00000 -0.02360 0.00249 -0.00400
|
|
88 8D+1 -0.00410 -0.03877 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.01828 -0.03714 0.00221
|
|
90 8D+2 0.00000 0.00000 -0.01404 -0.02995 -0.02956
|
|
91 8D-2 -0.04189 0.01079 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 1.10740 -0.01632 -0.16824
|
|
93 9D+1 0.34828 1.09654 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 -0.22966 1.45098 -0.33891
|
|
95 9D+2 0.00000 0.00000 0.35908 0.59986 0.99104
|
|
96 9D-2 1.02872 -0.33131 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(A1)--V (B2)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 1.57987 1.60803 1.61071 1.65468 1.69938
|
|
1 1 S 1S -0.08631 0.00000 0.00000 0.00000 0.00253
|
|
2 2S -0.41610 0.00000 0.00000 0.00000 -0.05326
|
|
3 3S -2.51951 0.00000 0.00000 0.00000 -0.07733
|
|
4 4S -1.33243 0.00000 0.00000 0.00000 -0.17383
|
|
5 5S 19.14276 0.00000 0.00000 0.00000 4.58453
|
|
6 6S 7.43329 0.00000 0.00000 0.00000 0.77348
|
|
7 7PX 0.00000 0.00000 -0.13267 0.00000 0.00000
|
|
8 7PY 0.00000 -0.04457 0.00000 0.00000 0.00000
|
|
9 7PZ 0.09507 0.00000 0.00000 0.00000 -0.06117
|
|
10 8PX 0.00000 0.00000 1.13125 0.00000 0.00000
|
|
11 8PY 0.00000 0.60890 0.00000 0.00000 0.00000
|
|
12 8PZ -2.29649 0.00000 0.00000 0.00000 -0.25105
|
|
13 9PX 0.00000 0.00000 0.23155 0.00000 0.00000
|
|
14 9PY 0.00000 0.08095 0.00000 0.00000 0.00000
|
|
15 9PZ -0.02271 0.00000 0.00000 0.00000 0.14298
|
|
16 10PX 0.00000 0.00000 3.45904 0.00000 0.00000
|
|
17 10PY 0.00000 1.87676 0.00000 0.00000 0.00000
|
|
18 10PZ -10.26915 0.00000 0.00000 0.00000 0.92809
|
|
19 11PX 0.00000 0.00000 0.05158 0.00000 0.00000
|
|
20 11PY 0.00000 0.16556 0.00000 0.00000 0.00000
|
|
21 11PZ -0.73916 0.00000 0.00000 0.00000 0.05135
|
|
22 12D 0 1.26770 0.00000 0.00000 0.00000 -1.81326
|
|
23 12D+1 0.00000 0.00000 -1.76871 0.00000 0.00000
|
|
24 12D-1 0.00000 0.73968 0.00000 0.00000 0.00000
|
|
25 12D+2 -1.95500 0.00000 0.00000 0.00000 -1.90590
|
|
26 12D-2 0.00000 0.00000 0.00000 2.00551 0.00000
|
|
27 13D 0 0.04630 0.00000 0.00000 0.00000 -0.23627
|
|
28 13D+1 0.00000 0.00000 -0.07910 0.00000 0.00000
|
|
29 13D-1 0.00000 0.05498 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.03588 0.00000 0.00000 0.00000 -0.13898
|
|
31 13D-2 0.00000 0.00000 0.00000 0.12333 0.00000
|
|
32 14D 0 1.31844 0.00000 0.00000 0.00000 -1.56363
|
|
33 14D+1 0.00000 0.00000 -1.16748 0.00000 0.00000
|
|
34 14D-1 0.00000 0.19447 0.00000 0.00000 0.00000
|
|
35 14D+2 -1.48063 0.00000 0.00000 0.00000 -1.05760
|
|
36 14D-2 0.00000 0.00000 0.00000 1.12897 0.00000
|
|
37 15F 0 0.03537 0.00000 0.00000 0.00000 -0.07124
|
|
38 15F+1 0.00000 0.00000 -0.02047 0.00000 0.00000
|
|
39 15F-1 0.00000 0.10908 0.00000 0.00000 0.00000
|
|
40 15F+2 0.18436 0.00000 0.00000 0.00000 -0.04814
|
|
41 15F-2 0.00000 0.00000 0.00000 0.12243 0.00000
|
|
42 15F+3 0.00000 0.00000 0.04818 0.00000 0.00000
|
|
43 15F-3 0.00000 0.04206 0.00000 0.00000 0.00000
|
|
44 16F 0 0.14312 0.00000 0.00000 0.00000 1.64034
|
|
45 16F+1 0.00000 0.00000 0.80873 0.00000 0.00000
|
|
46 16F-1 0.00000 -1.48808 0.00000 0.00000 0.00000
|
|
47 16F+2 1.53878 0.00000 0.00000 0.00000 1.00870
|
|
48 16F-2 0.00000 0.00000 0.00000 -1.64868 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.89408 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.54305 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.03834 0.03334 0.00000 0.00000 -0.08106
|
|
52 2S -4.80291 0.81651 0.00000 0.00000 -1.37973
|
|
53 3S -9.92709 -0.04848 0.00000 0.00000 -1.74299
|
|
54 4S -0.64439 -0.04971 0.00000 0.00000 -0.07260
|
|
55 5PX 0.00000 0.00000 0.08783 0.08158 0.00000
|
|
56 5PY -0.06275 0.04858 0.00000 0.00000 0.05988
|
|
57 5PZ 0.02445 0.04631 0.00000 0.00000 0.08908
|
|
58 6PX 0.00000 0.00000 -1.76670 -1.95583 0.00000
|
|
59 6PY 1.76776 -1.32984 0.00000 0.00000 -0.93854
|
|
60 6PZ -1.26354 -1.07858 0.00000 0.00000 -2.03457
|
|
61 7PX 0.00000 0.00000 -1.55399 -1.48149 0.00000
|
|
62 7PY 1.56512 -1.06901 0.00000 0.00000 -0.65159
|
|
63 7PZ -0.94257 -1.25609 0.00000 0.00000 -1.50276
|
|
64 8D 0 -0.03002 0.01851 0.00000 0.00000 -0.00460
|
|
65 8D+1 0.00000 0.00000 0.00541 0.00747 0.00000
|
|
66 8D-1 0.10222 -0.01221 0.00000 0.00000 0.02226
|
|
67 8D+2 0.05830 0.01903 0.00000 0.00000 -0.00315
|
|
68 8D-2 0.00000 0.00000 -0.01272 -0.00017 0.00000
|
|
69 9D 0 0.16153 -1.23630 0.00000 0.00000 -0.95316
|
|
70 9D+1 0.00000 0.00000 -0.76050 -0.98440 0.00000
|
|
71 9D-1 -0.39858 0.13897 0.00000 0.00000 0.15045
|
|
72 9D+2 -0.07359 -0.64906 0.00000 0.00000 -0.51982
|
|
73 9D-2 0.00000 0.00000 0.97506 0.89137 0.00000
|
|
74 3 H 1S -0.03834 -0.03334 0.00000 0.00000 -0.08106
|
|
75 2S -4.80291 -0.81651 0.00000 0.00000 -1.37973
|
|
76 3S -9.92709 0.04848 0.00000 0.00000 -1.74299
|
|
77 4S -0.64439 0.04971 0.00000 0.00000 -0.07260
|
|
78 5PX 0.00000 0.00000 0.08783 -0.08158 0.00000
|
|
79 5PY 0.06275 0.04858 0.00000 0.00000 -0.05988
|
|
80 5PZ 0.02445 -0.04631 0.00000 0.00000 0.08908
|
|
81 6PX 0.00000 0.00000 -1.76670 1.95583 0.00000
|
|
82 6PY -1.76776 -1.32984 0.00000 0.00000 0.93854
|
|
83 6PZ -1.26354 1.07858 0.00000 0.00000 -2.03457
|
|
84 7PX 0.00000 0.00000 -1.55399 1.48149 0.00000
|
|
85 7PY -1.56512 -1.06901 0.00000 0.00000 0.65159
|
|
86 7PZ -0.94257 1.25609 0.00000 0.00000 -1.50276
|
|
87 8D 0 -0.03002 -0.01851 0.00000 0.00000 -0.00460
|
|
88 8D+1 0.00000 0.00000 0.00541 -0.00747 0.00000
|
|
89 8D-1 -0.10222 -0.01221 0.00000 0.00000 -0.02226
|
|
90 8D+2 0.05830 -0.01903 0.00000 0.00000 -0.00315
|
|
91 8D-2 0.00000 0.00000 0.01272 -0.00017 0.00000
|
|
92 9D 0 0.16153 1.23630 0.00000 0.00000 -0.95316
|
|
93 9D+1 0.00000 0.00000 -0.76050 0.98440 0.00000
|
|
94 9D-1 0.39858 0.13897 0.00000 0.00000 -0.15045
|
|
95 9D+2 -0.07359 0.64906 0.00000 0.00000 -0.51982
|
|
96 9D-2 0.00000 0.00000 -0.97506 0.89137 0.00000
|
|
61 62 63 64 65
|
|
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.77185 1.80921 2.05113 2.05809 2.08667
|
|
1 1 S 1S 0.08980 0.00000 0.00000 0.00000 -0.00407
|
|
2 2S 0.24823 0.00000 0.00000 0.00000 0.02215
|
|
3 3S 2.16883 0.00000 0.00000 0.00000 -0.05723
|
|
4 4S 0.46128 0.00000 0.00000 0.00000 -0.11066
|
|
5 5S 4.99348 0.00000 0.00000 0.00000 0.56518
|
|
6 6S 0.71480 0.00000 0.00000 0.00000 -0.09462
|
|
7 7PX 0.00000 0.00000 0.00000 0.06340 0.00000
|
|
8 7PY 0.00000 0.03111 0.00000 0.00000 0.00000
|
|
9 7PZ -0.01997 0.00000 0.00000 0.00000 0.10590
|
|
10 8PX 0.00000 0.00000 0.00000 0.01072 0.00000
|
|
11 8PY 0.00000 -4.27067 0.00000 0.00000 0.00000
|
|
12 8PZ -2.58211 0.00000 0.00000 0.00000 -0.00694
|
|
13 9PX 0.00000 0.00000 0.00000 -0.15309 0.00000
|
|
14 9PY 0.00000 0.10402 0.00000 0.00000 0.00000
|
|
15 9PZ 0.06913 0.00000 0.00000 0.00000 -0.26205
|
|
16 10PX 0.00000 0.00000 0.00000 -0.06364 0.00000
|
|
17 10PY 0.00000 -17.75636 0.00000 0.00000 0.00000
|
|
18 10PZ -0.46363 0.00000 0.00000 0.00000 -0.71936
|
|
19 11PX 0.00000 0.00000 0.00000 0.10254 0.00000
|
|
20 11PY 0.00000 -1.08284 0.00000 0.00000 0.00000
|
|
21 11PZ -0.02937 0.00000 0.00000 0.00000 0.18626
|
|
22 12D 0 0.84808 0.00000 0.00000 0.00000 1.99381
|
|
23 12D+1 0.00000 0.00000 0.00000 1.56802 0.00000
|
|
24 12D-1 0.00000 6.01374 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.92633 0.00000 0.00000 0.00000 0.38747
|
|
26 12D-2 0.00000 0.00000 1.68930 0.00000 0.00000
|
|
27 13D 0 -0.09016 0.00000 0.00000 0.00000 -1.23797
|
|
28 13D+1 0.00000 0.00000 0.00000 -1.29235 0.00000
|
|
29 13D-1 0.00000 -0.16756 0.00000 0.00000 0.00000
|
|
30 13D+2 0.53148 0.00000 0.00000 0.00000 -0.07183
|
|
31 13D-2 0.00000 0.00000 -1.28050 0.00000 0.00000
|
|
32 14D 0 -0.31547 0.00000 0.00000 0.00000 -0.32601
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.54554 0.00000
|
|
34 14D-1 0.00000 4.77184 0.00000 0.00000 0.00000
|
|
35 14D+2 0.53218 0.00000 0.00000 0.00000 0.02133
|
|
36 14D-2 0.00000 0.00000 -0.46233 0.00000 0.00000
|
|
37 15F 0 0.03211 0.00000 0.00000 0.00000 0.22456
|
|
38 15F+1 0.00000 0.00000 0.00000 0.03396 0.00000
|
|
39 15F-1 0.00000 -0.16253 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.03263 0.00000 0.00000 0.00000 0.21350
|
|
41 15F-2 0.00000 0.00000 0.19465 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.12900 0.00000
|
|
43 15F-3 0.00000 0.05506 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.19279 0.00000 0.00000 0.00000 -0.68393
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.23912 0.00000
|
|
46 16F-1 0.00000 -2.00603 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.10788 0.00000 0.00000 0.00000 -0.28196
|
|
48 16F-2 0.00000 0.00000 -0.41500 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.08896 0.00000
|
|
50 16F-3 0.00000 0.65000 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.15771 0.14090 0.00000 0.00000 0.09227
|
|
52 2S -0.61139 6.32916 0.00000 0.00000 -0.24824
|
|
53 3S -2.62169 20.95575 0.00000 0.00000 -0.05966
|
|
54 4S -0.11706 1.05215 0.00000 0.00000 0.01411
|
|
55 5PX 0.00000 0.00000 -0.02895 0.02262 0.00000
|
|
56 5PY -0.05766 0.05533 0.00000 0.00000 0.01749
|
|
57 5PZ 0.02596 -0.06051 0.00000 0.00000 0.00020
|
|
58 6PX 0.00000 0.00000 -0.42193 0.29544 0.00000
|
|
59 6PY 1.35199 -2.62585 0.00000 0.00000 0.53856
|
|
60 6PZ -0.91804 2.43785 0.00000 0.00000 0.52807
|
|
61 7PX 0.00000 0.00000 0.01787 -0.13430 0.00000
|
|
62 7PY 1.10142 -4.18257 0.00000 0.00000 0.10250
|
|
63 7PZ -1.05014 4.16952 0.00000 0.00000 -0.03190
|
|
64 8D 0 -0.01357 0.01558 0.00000 0.00000 0.06484
|
|
65 8D+1 0.00000 0.00000 -0.05562 0.04677 0.00000
|
|
66 8D-1 -0.00552 -0.09146 0.00000 0.00000 0.00167
|
|
67 8D+2 0.00356 -0.05803 0.00000 0.00000 0.05823
|
|
68 8D-2 0.00000 0.00000 0.05244 -0.04725 0.00000
|
|
69 9D 0 -0.03488 0.06647 0.00000 0.00000 0.05671
|
|
70 9D+1 0.00000 0.00000 -0.14297 -0.08976 0.00000
|
|
71 9D-1 0.82453 -0.71897 0.00000 0.00000 -0.09149
|
|
72 9D+2 0.64007 -0.03123 0.00000 0.00000 0.10972
|
|
73 9D-2 0.00000 0.00000 -0.01956 -0.10362 0.00000
|
|
74 3 H 1S -0.15771 -0.14090 0.00000 0.00000 0.09227
|
|
75 2S -0.61139 -6.32916 0.00000 0.00000 -0.24824
|
|
76 3S -2.62169 -20.95575 0.00000 0.00000 -0.05966
|
|
77 4S -0.11706 -1.05215 0.00000 0.00000 0.01411
|
|
78 5PX 0.00000 0.00000 0.02895 0.02262 0.00000
|
|
79 5PY 0.05766 0.05533 0.00000 0.00000 -0.01749
|
|
80 5PZ 0.02596 0.06051 0.00000 0.00000 0.00020
|
|
81 6PX 0.00000 0.00000 0.42193 0.29544 0.00000
|
|
82 6PY -1.35199 -2.62585 0.00000 0.00000 -0.53856
|
|
83 6PZ -0.91804 -2.43785 0.00000 0.00000 0.52807
|
|
84 7PX 0.00000 0.00000 -0.01787 -0.13430 0.00000
|
|
85 7PY -1.10142 -4.18257 0.00000 0.00000 -0.10250
|
|
86 7PZ -1.05014 -4.16952 0.00000 0.00000 -0.03190
|
|
87 8D 0 -0.01357 -0.01558 0.00000 0.00000 0.06484
|
|
88 8D+1 0.00000 0.00000 0.05562 0.04677 0.00000
|
|
89 8D-1 0.00552 -0.09146 0.00000 0.00000 -0.00167
|
|
90 8D+2 0.00356 0.05803 0.00000 0.00000 0.05823
|
|
91 8D-2 0.00000 0.00000 0.05244 0.04725 0.00000
|
|
92 9D 0 -0.03488 -0.06647 0.00000 0.00000 0.05671
|
|
93 9D+1 0.00000 0.00000 0.14297 -0.08976 0.00000
|
|
94 9D-1 -0.82453 -0.71897 0.00000 0.00000 0.09149
|
|
95 9D+2 0.64007 0.03123 0.00000 0.00000 0.10972
|
|
96 9D-2 0.00000 0.00000 -0.01956 0.10362 0.00000
|
|
66 67 68 69 70
|
|
(A1)--V (B2)--V (B1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 2.19576 2.26046 2.35206 2.37134 2.41807
|
|
1 1 S 1S 0.04259 0.00000 0.00000 0.00000 0.04029
|
|
2 2S 0.04431 0.00000 0.00000 0.00000 0.01739
|
|
3 3S 0.99327 0.00000 0.00000 0.00000 0.89237
|
|
4 4S 0.58714 0.00000 0.00000 0.00000 0.45124
|
|
5 5S 1.08201 0.00000 0.00000 0.00000 4.27153
|
|
6 6S 1.00148 0.00000 0.00000 0.00000 0.84801
|
|
7 7PX 0.00000 0.00000 0.18544 0.30383 0.00000
|
|
8 7PY 0.00000 -0.12977 0.00000 0.00000 0.00000
|
|
9 7PZ -0.04300 0.00000 0.00000 0.00000 0.18211
|
|
10 8PX 0.00000 0.00000 0.60725 1.03756 0.00000
|
|
11 8PY 0.00000 0.35008 0.00000 0.00000 0.00000
|
|
12 8PZ -0.97866 0.00000 0.00000 0.00000 -0.64158
|
|
13 9PX 0.00000 0.00000 -0.55683 -0.91927 0.00000
|
|
14 9PY 0.00000 0.28517 0.00000 0.00000 0.00000
|
|
15 9PZ 0.08048 0.00000 0.00000 0.00000 -0.60587
|
|
16 10PX 0.00000 0.00000 -0.18999 0.00392 0.00000
|
|
17 10PY 0.00000 7.23173 0.00000 0.00000 0.00000
|
|
18 10PZ -0.08448 0.00000 0.00000 0.00000 -0.69371
|
|
19 11PX 0.00000 0.00000 0.12682 0.23370 0.00000
|
|
20 11PY 0.00000 -0.10448 0.00000 0.00000 0.00000
|
|
21 11PZ -0.26763 0.00000 0.00000 0.00000 0.09742
|
|
22 12D 0 0.66779 0.00000 0.00000 0.00000 0.13148
|
|
23 12D+1 0.00000 0.00000 0.18586 -0.09335 0.00000
|
|
24 12D-1 0.00000 -3.32444 0.00000 0.00000 0.00000
|
|
25 12D+2 1.75271 0.00000 0.00000 0.00000 0.39491
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.05951 0.00000 0.00000 0.00000 0.09521
|
|
28 13D+1 0.00000 0.00000 -0.11234 -0.05368 0.00000
|
|
29 13D-1 0.00000 0.98189 0.00000 0.00000 0.00000
|
|
30 13D+2 -1.12190 0.00000 0.00000 0.00000 -0.47906
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.09019 0.00000 0.00000 0.00000 -0.36949
|
|
33 14D+1 0.00000 0.00000 -0.06606 -0.31675 0.00000
|
|
34 14D-1 0.00000 -1.89340 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.11671 0.00000 0.00000 0.00000 -0.07355
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.33654 0.00000 0.00000 0.00000 -0.69597
|
|
38 15F+1 0.00000 0.00000 0.63498 -1.03017 0.00000
|
|
39 15F-1 0.00000 0.53515 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.34847 0.00000 0.00000 0.00000 0.84504
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 1.02283 0.41171 0.00000
|
|
43 15F-3 0.00000 -0.72131 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.70238 0.00000 0.00000 0.00000 0.42006
|
|
45 16F+1 0.00000 0.00000 -0.49742 0.74383 0.00000
|
|
46 16F-1 0.00000 0.92246 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.39348 0.00000 0.00000 0.00000 -0.74246
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.68403 -0.26314 0.00000
|
|
50 16F-3 0.00000 0.17030 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.15184 0.30440 0.00000 0.00000 0.14271
|
|
52 2S 1.04706 -3.38300 0.00000 0.00000 -0.18610
|
|
53 3S -1.67371 -6.59309 0.00000 0.00000 -2.34948
|
|
54 4S -0.13753 0.01206 0.00000 0.00000 -0.13017
|
|
55 5PX 0.00000 0.00000 -0.02764 -0.05284 0.00000
|
|
56 5PY -0.05548 0.07209 0.00000 0.00000 -0.06293
|
|
57 5PZ 0.06617 -0.05643 0.00000 0.00000 0.02779
|
|
58 6PX 0.00000 0.00000 0.03455 -0.09038 0.00000
|
|
59 6PY 0.87657 0.74835 0.00000 0.00000 0.74603
|
|
60 6PZ 0.11011 -0.28978 0.00000 0.00000 -0.58805
|
|
61 7PX 0.00000 0.00000 -0.09995 -0.32102 0.00000
|
|
62 7PY 0.70781 1.23862 0.00000 0.00000 0.79123
|
|
63 7PZ -0.39637 -1.09548 0.00000 0.00000 -1.06751
|
|
64 8D 0 0.04290 0.00863 0.00000 0.00000 0.02571
|
|
65 8D+1 0.00000 0.00000 -0.06875 0.01040 0.00000
|
|
66 8D-1 -0.05407 0.07386 0.00000 0.00000 -0.01281
|
|
67 8D+2 0.01862 0.02524 0.00000 0.00000 -0.04520
|
|
68 8D-2 0.00000 0.00000 -0.04594 0.04723 0.00000
|
|
69 9D 0 0.14596 0.34849 0.00000 0.00000 -0.04383
|
|
70 9D+1 0.00000 0.00000 -0.10972 0.02183 0.00000
|
|
71 9D-1 0.51311 -0.15605 0.00000 0.00000 0.60547
|
|
72 9D+2 0.41421 -0.17191 0.00000 0.00000 0.25296
|
|
73 9D-2 0.00000 0.00000 -0.08370 0.11102 0.00000
|
|
74 3 H 1S -0.15184 -0.30440 0.00000 0.00000 0.14271
|
|
75 2S 1.04706 3.38300 0.00000 0.00000 -0.18610
|
|
76 3S -1.67371 6.59309 0.00000 0.00000 -2.34948
|
|
77 4S -0.13753 -0.01206 0.00000 0.00000 -0.13017
|
|
78 5PX 0.00000 0.00000 -0.02764 -0.05284 0.00000
|
|
79 5PY 0.05548 0.07209 0.00000 0.00000 0.06293
|
|
80 5PZ 0.06617 0.05643 0.00000 0.00000 0.02779
|
|
81 6PX 0.00000 0.00000 0.03455 -0.09038 0.00000
|
|
82 6PY -0.87657 0.74835 0.00000 0.00000 -0.74603
|
|
83 6PZ 0.11011 0.28978 0.00000 0.00000 -0.58805
|
|
84 7PX 0.00000 0.00000 -0.09995 -0.32102 0.00000
|
|
85 7PY -0.70781 1.23862 0.00000 0.00000 -0.79123
|
|
86 7PZ -0.39637 1.09548 0.00000 0.00000 -1.06751
|
|
87 8D 0 0.04290 -0.00863 0.00000 0.00000 0.02571
|
|
88 8D+1 0.00000 0.00000 -0.06875 0.01040 0.00000
|
|
89 8D-1 0.05407 0.07386 0.00000 0.00000 0.01281
|
|
90 8D+2 0.01862 -0.02524 0.00000 0.00000 -0.04520
|
|
91 8D-2 0.00000 0.00000 0.04594 -0.04723 0.00000
|
|
92 9D 0 0.14596 -0.34849 0.00000 0.00000 -0.04383
|
|
93 9D+1 0.00000 0.00000 -0.10972 0.02183 0.00000
|
|
94 9D-1 -0.51311 -0.15605 0.00000 0.00000 -0.60547
|
|
95 9D+2 0.41421 0.17191 0.00000 0.00000 0.25296
|
|
96 9D-2 0.00000 0.00000 0.08370 -0.11102 0.00000
|
|
71 72 73 74 75
|
|
(B2)--V (A2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 2.43274 2.54857 2.59784 2.62534 2.68467
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00727 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.09350 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.03362 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.16986 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 7.24925 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 1.57124 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.56703
|
|
8 7PY 0.07841 0.00000 0.23179 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.13208 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 2.87344
|
|
11 8PY -0.11422 0.00000 -0.23008 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.36646 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -1.79387
|
|
14 9PY -0.31570 0.00000 -0.80333 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.41931 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.13313
|
|
17 10PY 2.34667 0.00000 1.27144 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -2.10860 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.13495
|
|
20 11PY 0.07132 0.00000 0.11035 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.10648 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -1.58533 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -1.33804
|
|
24 12D-1 -1.60914 0.00000 -0.53096 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -2.04283 0.00000
|
|
26 12D-2 0.00000 -1.33481 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.48622 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.26915
|
|
29 13D-1 0.65558 0.00000 0.76567 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.19674 0.00000
|
|
31 13D-2 0.00000 0.34165 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.26457 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.02235
|
|
34 14D-1 -0.91274 0.00000 -0.89600 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.21435 0.00000
|
|
36 14D-2 0.00000 0.15306 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 1.10356 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.42195
|
|
39 15F-1 0.54675 0.00000 -1.09479 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.85632 0.00000
|
|
41 15F-2 0.00000 1.33806 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.67533
|
|
43 15F-3 0.99809 0.00000 0.01174 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.07041 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.05887
|
|
46 16F-1 0.46367 0.00000 0.92792 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.23012 0.00000
|
|
48 16F-2 0.00000 -0.26833 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.03662
|
|
50 16F-3 -0.74892 0.00000 -0.18349 0.00000 0.00000
|
|
51 2 H 1S 0.07135 0.00000 -0.09983 0.14963 0.00000
|
|
52 2S -1.61359 0.00000 -0.26479 -2.17854 0.00000
|
|
53 3S -1.20126 0.00000 0.91572 -3.03868 0.00000
|
|
54 4S 0.04078 0.00000 0.11060 -0.15354 0.00000
|
|
55 5PX 0.00000 -0.06858 0.00000 0.00000 0.00914
|
|
56 5PY 0.02926 0.00000 0.09486 0.00049 0.00000
|
|
57 5PZ -0.08283 0.00000 -0.05304 0.07041 0.00000
|
|
58 6PX 0.00000 0.84469 0.00000 0.00000 -0.90554
|
|
59 6PY 0.23410 0.00000 -1.06975 0.11468 0.00000
|
|
60 6PZ 0.38050 0.00000 0.47375 -1.71260 0.00000
|
|
61 7PX 0.00000 0.17314 0.00000 0.00000 -0.31545
|
|
62 7PY -0.14855 0.00000 -1.06373 0.49529 0.00000
|
|
63 7PZ 0.05904 0.00000 0.35113 -0.85565 0.00000
|
|
64 8D 0 -0.05778 0.00000 0.02758 -0.02118 0.00000
|
|
65 8D+1 0.00000 -0.02393 0.00000 0.00000 -0.00641
|
|
66 8D-1 0.01861 0.00000 0.04757 0.01447 0.00000
|
|
67 8D+2 0.06065 0.00000 0.02575 0.05499 0.00000
|
|
68 8D-2 0.00000 0.01539 0.00000 0.00000 -0.01033
|
|
69 9D 0 0.42745 0.00000 -0.19849 -0.76384 0.00000
|
|
70 9D+1 0.00000 0.49111 0.00000 0.00000 -0.48990
|
|
71 9D-1 -0.42740 0.00000 -0.45555 0.17967 0.00000
|
|
72 9D+2 -0.06525 0.00000 -0.73753 -0.33277 0.00000
|
|
73 9D-2 0.00000 -0.47653 0.00000 0.00000 0.57467
|
|
74 3 H 1S -0.07135 0.00000 0.09983 0.14963 0.00000
|
|
75 2S 1.61359 0.00000 0.26479 -2.17854 0.00000
|
|
76 3S 1.20126 0.00000 -0.91572 -3.03868 0.00000
|
|
77 4S -0.04078 0.00000 -0.11060 -0.15354 0.00000
|
|
78 5PX 0.00000 0.06858 0.00000 0.00000 0.00914
|
|
79 5PY 0.02926 0.00000 0.09486 -0.00049 0.00000
|
|
80 5PZ 0.08283 0.00000 0.05304 0.07041 0.00000
|
|
81 6PX 0.00000 -0.84469 0.00000 0.00000 -0.90554
|
|
82 6PY 0.23410 0.00000 -1.06975 -0.11468 0.00000
|
|
83 6PZ -0.38050 0.00000 -0.47375 -1.71260 0.00000
|
|
84 7PX 0.00000 -0.17314 0.00000 0.00000 -0.31545
|
|
85 7PY -0.14855 0.00000 -1.06373 -0.49529 0.00000
|
|
86 7PZ -0.05904 0.00000 -0.35113 -0.85565 0.00000
|
|
87 8D 0 0.05778 0.00000 -0.02758 -0.02118 0.00000
|
|
88 8D+1 0.00000 0.02393 0.00000 0.00000 -0.00641
|
|
89 8D-1 0.01861 0.00000 0.04757 -0.01447 0.00000
|
|
90 8D+2 -0.06065 0.00000 -0.02575 0.05499 0.00000
|
|
91 8D-2 0.00000 0.01539 0.00000 0.00000 0.01033
|
|
92 9D 0 -0.42745 0.00000 0.19849 -0.76384 0.00000
|
|
93 9D+1 0.00000 -0.49111 0.00000 0.00000 -0.48990
|
|
94 9D-1 -0.42740 0.00000 -0.45555 -0.17967 0.00000
|
|
95 9D+2 0.06525 0.00000 0.73753 -0.33277 0.00000
|
|
96 9D-2 0.00000 -0.47653 0.00000 0.00000 -0.57467
|
|
76 77 78 79 80
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 2.84363 3.07574 3.44367 3.53822 3.87606
|
|
1 1 S 1S 0.00767 0.00000 -0.00486 0.00000 0.00000
|
|
2 2S -0.25074 0.00000 -0.37316 0.00000 0.00000
|
|
3 3S -0.28739 0.00000 -0.75564 0.00000 0.00000
|
|
4 4S -0.17726 0.00000 -0.40790 0.00000 0.00000
|
|
5 5S 8.85592 0.00000 15.78495 0.00000 0.00000
|
|
6 6S 1.36951 0.00000 2.90011 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.38933 0.00000 0.72220 0.00000
|
|
9 7PZ -0.56669 0.00000 -0.44262 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 3.13847 0.00000 8.15457 0.00000
|
|
12 8PZ -4.36173 0.00000 -4.91289 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -1.30538 0.00000 -2.40636 0.00000
|
|
15 9PZ 1.86967 0.00000 1.48773 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -1.06443 0.00000 5.59909 0.00000
|
|
18 10PZ -2.26364 0.00000 -6.08426 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.17487 0.00000 0.16084 0.00000
|
|
21 11PZ -0.16962 0.00000 -0.10329 0.00000 0.00000
|
|
22 12D 0 1.22433 0.00000 1.26210 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -1.81481 0.00000 -5.56578 0.00000
|
|
25 12D+2 -0.98742 0.00000 -2.02040 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.01990
|
|
27 13D 0 -0.08568 0.00000 -0.06445 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.03992 0.00000 -0.20763 0.00000
|
|
30 13D+2 -0.11871 0.00000 -0.03751 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.01874
|
|
32 14D 0 -0.06179 0.00000 0.68648 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.78008 0.00000 -1.19742 0.00000
|
|
35 14D+2 -0.26661 0.00000 -0.76565 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.17751
|
|
37 15F 0 0.10756 0.00000 0.20431 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.83547 0.00000 0.69317 0.00000
|
|
40 15F+2 1.03339 0.00000 0.26639 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.04324
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.55693 0.00000 -0.44311 0.00000
|
|
44 16F 0 -0.04188 0.00000 0.05573 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.03144 0.00000 1.20789 0.00000
|
|
47 16F+2 0.04752 0.00000 1.15672 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.02299
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.26769 0.00000 -0.29921 0.00000
|
|
51 2 H 1S -0.39787 -0.76858 1.09444 0.76542 0.00000
|
|
52 2S -2.29704 -0.96849 -6.23850 -7.74796 0.00000
|
|
53 3S -3.43998 0.36425 -5.64839 -5.30782 0.00000
|
|
54 4S -0.10904 0.22615 -0.27620 -0.30663 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.03653
|
|
56 5PY 0.00348 -0.12494 0.05064 0.07083 0.00000
|
|
57 5PZ 0.04706 0.04639 -0.10304 -0.01558 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 -0.00563
|
|
59 6PY 1.38320 0.90393 1.88265 2.57144 0.00000
|
|
60 6PZ -0.88763 -0.74882 -1.50445 -2.61250 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.03166
|
|
62 7PY 0.74501 0.16313 1.35159 1.03555 0.00000
|
|
63 7PZ -0.75726 0.12577 -0.98963 -1.50829 0.00000
|
|
64 8D 0 -0.02545 -0.09733 0.00225 0.03498 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.50353
|
|
66 8D-1 0.23867 0.22087 -0.02673 -0.07107 0.00000
|
|
67 8D+2 0.08539 0.11973 -0.14126 0.07101 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.61724
|
|
69 9D 0 0.15762 0.07674 -0.02323 -0.21953 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 -0.26495
|
|
71 9D-1 -0.02237 0.05778 0.14310 0.86699 0.00000
|
|
72 9D+2 0.16175 -0.04068 0.25089 -0.03048 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.36944
|
|
74 3 H 1S -0.39787 0.76858 1.09444 -0.76542 0.00000
|
|
75 2S -2.29704 0.96849 -6.23850 7.74796 0.00000
|
|
76 3S -3.43998 -0.36425 -5.64839 5.30782 0.00000
|
|
77 4S -0.10904 -0.22615 -0.27620 0.30663 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.03653
|
|
79 5PY -0.00348 -0.12494 -0.05064 0.07083 0.00000
|
|
80 5PZ 0.04706 -0.04639 -0.10304 0.01558 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00563
|
|
82 6PY -1.38320 0.90393 -1.88265 2.57144 0.00000
|
|
83 6PZ -0.88763 0.74882 -1.50445 2.61250 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 -0.03166
|
|
85 7PY -0.74501 0.16313 -1.35159 1.03555 0.00000
|
|
86 7PZ -0.75726 -0.12577 -0.98963 1.50829 0.00000
|
|
87 8D 0 -0.02545 0.09733 0.00225 -0.03498 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 -0.50353
|
|
89 8D-1 -0.23867 0.22087 0.02673 -0.07107 0.00000
|
|
90 8D+2 0.08539 -0.11973 -0.14126 -0.07101 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.61724
|
|
92 9D 0 0.15762 -0.07674 -0.02323 0.21953 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.26495
|
|
94 9D-1 0.02237 0.05778 -0.14310 0.86699 0.00000
|
|
95 9D+2 0.16175 0.04068 0.25089 0.03048 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 -0.36944
|
|
81 82 83 84 85
|
|
(A1)--V (B2)--V (B1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 3.94608 3.96423 4.00069 4.21974 4.31830
|
|
1 1 S 1S -0.00352 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00133 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.09755 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.22420 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 4.25041 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.14456 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.01373 0.00000 0.00802
|
|
8 7PY 0.00000 -0.11555 0.00000 0.02080 0.00000
|
|
9 7PZ -0.12006 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.04715 0.00000 -0.16733
|
|
11 8PY 0.00000 -1.33968 0.00000 0.34188 0.00000
|
|
12 8PZ -1.22717 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.02972 0.00000 0.07470
|
|
14 9PY 0.00000 0.41413 0.00000 -0.16465 0.00000
|
|
15 9PZ 0.36836 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.09531 0.00000 1.25822
|
|
17 10PY 0.00000 -2.02217 0.00000 -1.71240 0.00000
|
|
18 10PZ -2.13482 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.00217 0.00000 0.07929
|
|
20 11PY 0.00000 0.04313 0.00000 -0.15701 0.00000
|
|
21 11PZ -0.12330 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.47191 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.01631 0.00000 -0.01673
|
|
24 12D-1 0.00000 1.35432 0.00000 -0.11345 0.00000
|
|
25 12D+2 -0.38985 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.10353 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.03717 0.00000 0.21683
|
|
29 13D-1 0.00000 -0.06562 0.00000 0.02490 0.00000
|
|
30 13D+2 -0.04140 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.39375 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.15041 0.00000 -0.57960
|
|
34 14D-1 0.00000 0.43444 0.00000 0.19832 0.00000
|
|
35 14D+2 0.14511 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.09059 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.28488 0.00000 -0.37083
|
|
39 15F-1 0.00000 -0.08398 0.00000 -0.55033 0.00000
|
|
40 15F+2 0.19848 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.28980 0.00000 0.44698
|
|
43 15F-3 0.00000 -0.07883 0.00000 -0.39888 0.00000
|
|
44 16F 0 0.06688 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.29351 0.00000 0.21690
|
|
46 16F-1 0.00000 -0.41303 0.00000 0.38444 0.00000
|
|
47 16F+2 0.11144 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.24494 0.00000 -0.28211
|
|
50 16F-3 0.00000 0.26225 0.00000 0.27957 0.00000
|
|
51 2 H 1S 0.13542 -0.09742 0.00000 0.06549 0.00000
|
|
52 2S -1.30620 1.58646 0.00000 -0.26851 0.00000
|
|
53 3S -1.88533 3.03150 0.00000 1.73331 0.00000
|
|
54 4S -0.11179 0.08266 0.00000 0.10694 0.00000
|
|
55 5PX 0.00000 0.00000 -0.04001 0.00000 0.31143
|
|
56 5PY -0.16920 0.10390 0.00000 0.04527 0.00000
|
|
57 5PZ 0.00276 0.06734 0.00000 -0.14253 0.00000
|
|
58 6PX 0.00000 0.00000 0.02456 0.00000 -0.15921
|
|
59 6PY 0.68129 -0.72069 0.00000 -0.08666 0.00000
|
|
60 6PZ -0.31892 0.37505 0.00000 0.08387 0.00000
|
|
61 7PX 0.00000 0.00000 -0.05356 0.00000 -0.66742
|
|
62 7PY 0.62195 -1.08796 0.00000 -0.07221 0.00000
|
|
63 7PZ -0.09804 0.32231 0.00000 0.67915 0.00000
|
|
64 8D 0 -0.50801 -0.11632 0.00000 -0.82076 0.00000
|
|
65 8D+1 0.00000 0.00000 0.67135 0.00000 0.47975
|
|
66 8D-1 -0.38511 -0.35529 0.00000 -0.13789 0.00000
|
|
67 8D+2 0.45580 0.69794 0.00000 -0.21267 0.00000
|
|
68 8D-2 0.00000 0.00000 0.43529 0.00000 -0.68820
|
|
69 9D 0 0.31559 -0.05610 0.00000 0.39699 0.00000
|
|
70 9D+1 0.00000 0.00000 -0.35767 0.00000 -0.26935
|
|
71 9D-1 0.22366 0.15743 0.00000 0.08570 0.00000
|
|
72 9D+2 -0.14496 -0.51252 0.00000 0.00031 0.00000
|
|
73 9D-2 0.00000 0.00000 -0.21435 0.00000 0.33498
|
|
74 3 H 1S 0.13542 0.09742 0.00000 -0.06549 0.00000
|
|
75 2S -1.30620 -1.58646 0.00000 0.26851 0.00000
|
|
76 3S -1.88533 -3.03150 0.00000 -1.73331 0.00000
|
|
77 4S -0.11179 -0.08266 0.00000 -0.10694 0.00000
|
|
78 5PX 0.00000 0.00000 -0.04001 0.00000 0.31143
|
|
79 5PY 0.16920 0.10390 0.00000 0.04527 0.00000
|
|
80 5PZ 0.00276 -0.06734 0.00000 0.14253 0.00000
|
|
81 6PX 0.00000 0.00000 0.02456 0.00000 -0.15921
|
|
82 6PY -0.68129 -0.72069 0.00000 -0.08666 0.00000
|
|
83 6PZ -0.31892 -0.37505 0.00000 -0.08387 0.00000
|
|
84 7PX 0.00000 0.00000 -0.05356 0.00000 -0.66742
|
|
85 7PY -0.62195 -1.08796 0.00000 -0.07221 0.00000
|
|
86 7PZ -0.09804 -0.32231 0.00000 -0.67915 0.00000
|
|
87 8D 0 -0.50801 0.11632 0.00000 0.82076 0.00000
|
|
88 8D+1 0.00000 0.00000 0.67135 0.00000 0.47975
|
|
89 8D-1 0.38511 -0.35529 0.00000 -0.13789 0.00000
|
|
90 8D+2 0.45580 -0.69794 0.00000 0.21267 0.00000
|
|
91 8D-2 0.00000 0.00000 -0.43529 0.00000 0.68820
|
|
92 9D 0 0.31559 0.05610 0.00000 -0.39699 0.00000
|
|
93 9D+1 0.00000 0.00000 -0.35767 0.00000 -0.26935
|
|
94 9D-1 -0.22366 0.15743 0.00000 0.08570 0.00000
|
|
95 9D+2 -0.14496 0.51252 0.00000 -0.00031 0.00000
|
|
96 9D-2 0.00000 0.00000 0.21435 0.00000 -0.33498
|
|
86 87 88 89 90
|
|
(A2)--V (A1)--V (B1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 4.34010 4.40331 4.43906 4.52058 4.55605
|
|
1 1 S 1S 0.00000 -0.01017 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.18350 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.53462 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00583 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -1.46131 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -1.11487 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.10222 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.06069
|
|
9 7PZ 0.00000 0.06820 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -1.18647 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -1.14832
|
|
12 8PZ 0.00000 0.94610 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.38273 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.12361
|
|
15 9PZ 0.00000 -0.12563 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -1.14769 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -3.68949
|
|
18 10PZ 0.00000 1.67341 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.04053 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.23908
|
|
21 11PZ 0.00000 0.17512 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -1.27545 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 1.05715 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.28670
|
|
25 12D+2 0.00000 -0.80917 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.46845 0.00000 0.00000 -1.07661 0.00000
|
|
27 13D 0 0.00000 0.16025 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.05440 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.03552
|
|
30 13D+2 0.00000 0.11026 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.18373 0.00000 0.00000 0.17334 0.00000
|
|
32 14D 0 0.00000 -0.69865 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.35113 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.76970
|
|
35 14D+2 0.00000 -0.23208 0.00000 0.00000 0.00000
|
|
36 14D-2 0.33724 0.00000 0.00000 -0.54632 0.00000
|
|
37 15F 0 0.00000 -0.07213 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.06545 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.10162
|
|
40 15F+2 0.00000 0.14725 0.00000 0.00000 0.00000
|
|
41 15F-2 0.71007 0.00000 0.00000 -0.21978 0.00000
|
|
42 15F+3 0.00000 0.00000 0.05967 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.05347
|
|
44 16F 0 0.00000 0.74778 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.34344 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.40743
|
|
47 16F+2 0.00000 0.28547 0.00000 0.00000 0.00000
|
|
48 16F-2 -0.07565 0.00000 0.00000 0.83605 0.00000
|
|
49 16F+3 0.00000 0.00000 0.41821 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.35755
|
|
51 2 H 1S 0.00000 -0.04837 0.00000 0.00000 -0.10537
|
|
52 2S 0.00000 -0.07705 0.00000 0.00000 0.49039
|
|
53 3S 0.00000 1.43406 0.00000 0.00000 4.01405
|
|
54 4S 0.00000 0.11562 0.00000 0.00000 0.22553
|
|
55 5PX -0.18057 0.00000 -0.98556 -1.03669 0.00000
|
|
56 5PY 0.00000 0.95617 0.00000 0.00000 -0.43122
|
|
57 5PZ 0.00000 0.36022 0.00000 0.00000 -0.96151
|
|
58 6PX 0.54169 0.00000 1.48949 1.47013 0.00000
|
|
59 6PY 0.00000 -1.45681 0.00000 0.00000 0.45463
|
|
60 6PZ 0.00000 -0.69426 0.00000 0.00000 1.48623
|
|
61 7PX -0.38795 0.00000 0.39459 0.62171 0.00000
|
|
62 7PY 0.00000 -0.67059 0.00000 0.00000 -0.57779
|
|
63 7PZ 0.00000 -0.12579 0.00000 0.00000 1.13852
|
|
64 8D 0 0.00000 -0.07443 0.00000 0.00000 0.09438
|
|
65 8D+1 0.68782 0.00000 0.13693 -0.08573 0.00000
|
|
66 8D-1 0.00000 -0.08425 0.00000 0.00000 -0.07805
|
|
67 8D+2 0.00000 0.07973 0.00000 0.00000 0.06293
|
|
68 8D-2 -0.56779 0.00000 -0.27122 0.12717 0.00000
|
|
69 9D 0 0.00000 -0.38686 0.00000 0.00000 0.55993
|
|
70 9D+1 -0.13019 0.00000 0.32441 0.48363 0.00000
|
|
71 9D-1 0.00000 -0.14542 0.00000 0.00000 -0.19798
|
|
72 9D+2 0.00000 -0.43840 0.00000 0.00000 0.17604
|
|
73 9D-2 0.10878 0.00000 -0.35945 -0.48644 0.00000
|
|
74 3 H 1S 0.00000 -0.04837 0.00000 0.00000 0.10537
|
|
75 2S 0.00000 -0.07705 0.00000 0.00000 -0.49039
|
|
76 3S 0.00000 1.43406 0.00000 0.00000 -4.01405
|
|
77 4S 0.00000 0.11562 0.00000 0.00000 -0.22553
|
|
78 5PX 0.18057 0.00000 -0.98556 1.03669 0.00000
|
|
79 5PY 0.00000 -0.95617 0.00000 0.00000 -0.43122
|
|
80 5PZ 0.00000 0.36022 0.00000 0.00000 0.96151
|
|
81 6PX -0.54169 0.00000 1.48949 -1.47013 0.00000
|
|
82 6PY 0.00000 1.45681 0.00000 0.00000 0.45463
|
|
83 6PZ 0.00000 -0.69426 0.00000 0.00000 -1.48623
|
|
84 7PX 0.38795 0.00000 0.39459 -0.62171 0.00000
|
|
85 7PY 0.00000 0.67059 0.00000 0.00000 -0.57779
|
|
86 7PZ 0.00000 -0.12579 0.00000 0.00000 -1.13852
|
|
87 8D 0 0.00000 -0.07443 0.00000 0.00000 -0.09438
|
|
88 8D+1 -0.68782 0.00000 0.13693 0.08573 0.00000
|
|
89 8D-1 0.00000 0.08425 0.00000 0.00000 -0.07805
|
|
90 8D+2 0.00000 0.07973 0.00000 0.00000 -0.06293
|
|
91 8D-2 -0.56779 0.00000 0.27122 0.12717 0.00000
|
|
92 9D 0 0.00000 -0.38686 0.00000 0.00000 -0.55993
|
|
93 9D+1 0.13019 0.00000 0.32441 -0.48363 0.00000
|
|
94 9D-1 0.00000 0.14542 0.00000 0.00000 -0.19798
|
|
95 9D+2 0.00000 -0.43840 0.00000 0.00000 -0.17604
|
|
96 9D-2 0.10878 0.00000 0.35945 -0.48644 0.00000
|
|
91 92 93 94 95
|
|
(A1)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 4.60160 4.71208 4.86447 4.95845 5.48745
|
|
1 1 S 1S 0.01028 -0.00147 0.00000 0.00427 0.00000
|
|
2 2S 0.65626 0.36819 0.00000 -1.08734 0.00000
|
|
3 3S 1.23475 0.50010 0.00000 -1.37282 0.00000
|
|
4 4S -0.38509 -0.35195 0.00000 0.91246 0.00000
|
|
5 5S 0.60134 0.47591 0.00000 13.88171 0.00000
|
|
6 6S 0.55536 0.11105 0.00000 3.93714 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00957 0.00000 -0.21138
|
|
9 7PZ -0.02687 -0.14054 0.00000 -0.02980 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.50056 0.00000 -7.01102
|
|
12 8PZ 0.43295 -0.90523 0.00000 -2.92466 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.29378 0.00000 0.67654
|
|
15 9PZ -0.15420 0.48885 0.00000 0.04862 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -2.56892 0.00000 -6.97266
|
|
18 10PZ 0.71134 0.19709 0.00000 -5.56003 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.39199 0.00000 -0.23994
|
|
21 11PZ -0.07574 0.06524 0.00000 -0.34661 0.00000
|
|
22 12D 0 -0.95981 1.06791 0.00000 0.53021 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.20633 0.00000 4.91787
|
|
25 12D+2 -0.34208 0.59056 0.00000 -1.43219 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.06247 0.05031 0.00000 0.21752 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.33090 0.00000 1.18336
|
|
30 13D+2 0.18023 0.21387 0.00000 -0.25999 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.46822 -0.36113 0.00000 0.40286 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.80936 0.00000 1.63305
|
|
35 14D+2 -0.13707 -0.06809 0.00000 -0.97767 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.03926 -0.73761 0.00000 -0.06412 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.63384 0.00000 -0.82660
|
|
40 15F+2 -0.37583 -0.41800 0.00000 0.15959 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.19786 0.00000 0.41854
|
|
44 16F 0 0.43775 -0.13244 0.00000 0.28935 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.31691 0.00000 -0.95756
|
|
47 16F+2 0.13996 -0.07135 0.00000 0.79809 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.02363 0.00000 0.26038
|
|
51 2 H 1S 0.04053 0.06759 -0.28328 0.72542 -0.88649
|
|
52 2S 0.54282 0.15434 -0.19323 -4.43516 7.55624
|
|
53 3S -1.00173 -0.38007 4.83635 -6.23832 8.08079
|
|
54 4S -0.08455 -0.02735 0.42463 -0.35501 0.31906
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.28909 -0.18226 0.98929 -0.22434 0.26470
|
|
57 5PZ 0.89797 0.18022 -0.46746 0.45914 -0.05792
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY -0.26159 0.68040 -0.89779 1.73256 -3.43144
|
|
60 6PZ -1.13182 0.49251 0.27519 -1.84365 2.95918
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.16067 0.04758 -1.36912 0.99283 -1.82303
|
|
63 7PZ -0.62473 -0.38244 0.84883 -1.06590 1.61206
|
|
64 8D 0 -0.12447 0.76506 0.06082 -0.03563 0.26106
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.18374 -0.40602 0.26333 0.64832 -1.03503
|
|
67 8D+2 -0.41059 0.42032 0.10270 0.50644 -0.49026
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.30725 -0.04558 -0.10808 -0.14633 -0.03479
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.42812 0.23225 -0.36393 0.01522 -0.52451
|
|
72 9D+2 0.15616 0.06766 -0.36384 -0.10425 -0.26326
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.04053 0.06759 0.28328 0.72542 0.88649
|
|
75 2S 0.54282 0.15434 0.19323 -4.43516 -7.55624
|
|
76 3S -1.00173 -0.38007 -4.83635 -6.23832 -8.08079
|
|
77 4S -0.08455 -0.02735 -0.42463 -0.35501 -0.31906
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.28909 0.18226 0.98929 0.22434 0.26470
|
|
80 5PZ 0.89797 0.18022 0.46746 0.45914 0.05792
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.26159 -0.68040 -0.89779 -1.73256 -3.43144
|
|
83 6PZ -1.13182 0.49251 -0.27519 -1.84365 -2.95918
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY -0.16067 -0.04758 -1.36912 -0.99283 -1.82303
|
|
86 7PZ -0.62473 -0.38244 -0.84883 -1.06590 -1.61206
|
|
87 8D 0 -0.12447 0.76506 -0.06082 -0.03563 -0.26106
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.18374 0.40602 0.26333 -0.64832 -1.03503
|
|
90 8D+2 -0.41059 0.42032 -0.10270 0.50644 0.49026
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 -0.30725 -0.04558 0.10808 -0.14633 0.03479
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 -0.42812 -0.23225 -0.36393 -0.01522 -0.52451
|
|
95 9D+2 0.15616 0.06766 0.36384 -0.10425 0.26326
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
(A1)--V
|
|
Eigenvalues -- 7.65622
|
|
1 1 S 1S 0.19721
|
|
2 2S 4.40232
|
|
3 3S 9.98845
|
|
4 4S -5.12630
|
|
5 5S 2.90827
|
|
6 6S -1.02103
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ -0.24837
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ -6.43031
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ 0.78881
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ 0.78240
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.23826
|
|
22 12D 0 0.92798
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 -1.52328
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.27110
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 -0.61851
|
|
31 13D-2 0.00000
|
|
32 14D 0 -0.45314
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.53343
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.26270
|
|
38 15F+1 0.00000
|
|
39 15F-1 0.00000
|
|
40 15F+2 1.01140
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000
|
|
43 15F-3 0.00000
|
|
44 16F 0 -0.06068
|
|
45 16F+1 0.00000
|
|
46 16F-1 0.00000
|
|
47 16F+2 -0.10212
|
|
48 16F-2 0.00000
|
|
49 16F+3 0.00000
|
|
50 16F-3 0.00000
|
|
51 2 H 1S 0.55005
|
|
52 2S -4.66264
|
|
53 3S -0.33339
|
|
54 4S 0.06091
|
|
55 5PX 0.00000
|
|
56 5PY 0.02940
|
|
57 5PZ 0.00038
|
|
58 6PX 0.00000
|
|
59 6PY 2.68329
|
|
60 6PZ -2.46333
|
|
61 7PX 0.00000
|
|
62 7PY 0.54315
|
|
63 7PZ -0.69156
|
|
64 8D 0 -0.15324
|
|
65 8D+1 0.00000
|
|
66 8D-1 0.64905
|
|
67 8D+2 0.36850
|
|
68 8D-2 0.00000
|
|
69 9D 0 -0.21864
|
|
70 9D+1 0.00000
|
|
71 9D-1 0.88407
|
|
72 9D+2 0.50791
|
|
73 9D-2 0.00000
|
|
74 3 H 1S 0.55005
|
|
75 2S -4.66264
|
|
76 3S -0.33339
|
|
77 4S 0.06091
|
|
78 5PX 0.00000
|
|
79 5PY -0.02940
|
|
80 5PZ 0.00038
|
|
81 6PX 0.00000
|
|
82 6PY -2.68329
|
|
83 6PZ -2.46333
|
|
84 7PX 0.00000
|
|
85 7PY -0.54315
|
|
86 7PZ -0.69156
|
|
87 8D 0 -0.15324
|
|
88 8D+1 0.00000
|
|
89 8D-1 -0.64905
|
|
90 8D+2 0.36850
|
|
91 8D-2 0.00000
|
|
92 9D 0 -0.21864
|
|
93 9D+1 0.00000
|
|
94 9D-1 -0.88407
|
|
95 9D+2 0.50791
|
|
96 9D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08103
|
|
2 2S -0.29198 1.05651
|
|
3 3S 0.04732 -0.17716 0.33279
|
|
4 4S -0.01464 0.04812 0.04106 0.01026
|
|
5 5S 0.02609 -0.10032 0.21281 0.02816 0.14626
|
|
6 6S 0.00016 -0.00095 0.00422 0.00085 0.00512
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00340 0.01425 -0.02642 -0.00777 -0.03038
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00773 -0.03128 0.06802 0.01283 0.08499
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00361 -0.01367 0.02664 0.00485 0.03479
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00667 -0.02546 0.04937 0.00820 0.05254
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00034 -0.00126 0.00232 0.00032 0.00188
|
|
22 12D 0 0.00003 0.00010 -0.00075 -0.00028 -0.00210
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.00001 -0.00021 0.00176 0.00049 0.00342
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00004 0.00020 -0.00029 -0.00020 -0.00192
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00013 0.00042 -0.00182 0.00000 0.00157
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00051 0.00189 -0.00357 -0.00053 -0.00319
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00064 -0.00235 0.00405 0.00053 0.00300
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00012 -0.00046 0.00105 0.00012 0.00048
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00028 -0.00099 0.00222 0.00015 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00001 -0.00007 0.00010 0.00003 0.00028
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.00004 0.00020 -0.00075 -0.00011 -0.00046
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00312 -0.01155 0.02217 0.00164 0.00277
|
|
52 2S 0.00330 -0.01250 0.02373 0.00112 -0.00352
|
|
53 3S 0.00004 0.00045 -0.00647 -0.00157 -0.00991
|
|
54 4S 0.00008 -0.00029 0.00037 0.00003 0.00013
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.00031 0.00117 -0.00224 -0.00019 -0.00057
|
|
57 5PZ 0.00038 -0.00144 0.00279 0.00031 0.00139
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY -0.00038 0.00166 -0.00321 -0.00028 -0.00080
|
|
60 6PZ 0.00076 -0.00304 0.00606 0.00075 0.00376
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY -0.00008 0.00027 0.00056 0.00004 -0.00032
|
|
63 7PZ 0.00002 -0.00003 -0.00103 -0.00012 -0.00013
|
|
64 8D 0 0.00007 -0.00027 0.00041 0.00005 0.00032
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.00017 0.00064 -0.00098 -0.00009 -0.00040
|
|
67 8D+2 -0.00006 0.00024 -0.00035 -0.00002 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00006 -0.00021 0.00039 0.00005 0.00031
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.00004 0.00025 -0.00041 -0.00009 -0.00069
|
|
72 9D+2 0.00008 -0.00022 0.00040 0.00004 0.00017
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00312 -0.01155 0.02217 0.00164 0.00277
|
|
75 2S 0.00330 -0.01250 0.02373 0.00112 -0.00352
|
|
76 3S 0.00004 0.00045 -0.00647 -0.00157 -0.00991
|
|
77 4S 0.00008 -0.00029 0.00037 0.00003 0.00013
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00031 -0.00117 0.00224 0.00019 0.00057
|
|
80 5PZ 0.00038 -0.00144 0.00279 0.00031 0.00139
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00038 -0.00166 0.00321 0.00028 0.00080
|
|
83 6PZ 0.00076 -0.00304 0.00606 0.00075 0.00376
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00008 -0.00027 -0.00056 -0.00004 0.00032
|
|
86 7PZ 0.00002 -0.00003 -0.00103 -0.00012 -0.00013
|
|
87 8D 0 0.00007 -0.00027 0.00041 0.00005 0.00032
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00017 -0.00064 0.00098 0.00009 0.00040
|
|
90 8D+2 -0.00006 0.00024 -0.00035 -0.00002 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00006 -0.00021 0.00039 0.00005 0.00031
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00004 -0.00025 0.00041 0.00009 0.00069
|
|
95 9D+2 0.00008 -0.00022 0.00040 0.00004 0.00017
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00064
|
|
7 7PX 0.00000 1.00082
|
|
8 7PY 0.00000 0.00000 0.97497
|
|
9 7PZ -0.00580 0.00000 0.00000 0.98475
|
|
10 8PX 0.00000 -0.13135 0.00000 0.00000 0.27774
|
|
11 8PY 0.00000 0.00000 -0.08221 0.00000 0.00000
|
|
12 8PZ 0.01094 0.00000 0.00000 -0.09809 0.00000
|
|
13 9PX 0.00000 0.00723 0.00000 0.00000 0.11403
|
|
14 9PY 0.00000 0.00000 0.03442 0.00000 0.00000
|
|
15 9PZ 0.00450 0.00000 0.00000 0.02431 0.00000
|
|
16 10PX 0.00000 -0.08588 0.00000 0.00000 0.19324
|
|
17 10PY 0.00000 0.00000 -0.02845 0.00000 0.00000
|
|
18 10PZ 0.00571 0.00000 0.00000 -0.04646 0.00000
|
|
19 11PX 0.00000 -0.00705 0.00000 0.00000 0.01454
|
|
20 11PY 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
21 11PZ 0.00013 0.00000 0.00000 -0.00110 0.00000
|
|
22 12D 0 -0.00041 0.00000 0.00000 0.00613 0.00000
|
|
23 12D+1 0.00000 0.00331 0.00000 0.00000 -0.00399
|
|
24 12D-1 0.00000 0.00000 0.01730 0.00000 0.00000
|
|
25 12D+2 0.00058 0.00000 0.00000 -0.00520 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00042 0.00000 0.00000 0.00240 0.00000
|
|
28 13D+1 0.00000 0.00104 0.00000 0.00000 -0.00409
|
|
29 13D-1 0.00000 0.00000 0.01102 0.00000 0.00000
|
|
30 13D+2 0.00064 0.00000 0.00000 -0.00531 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00026 0.00000 0.00000 0.00184 0.00000
|
|
33 14D+1 0.00000 0.00113 0.00000 0.00000 -0.00267
|
|
34 14D-1 0.00000 0.00000 0.00221 0.00000 0.00000
|
|
35 14D+2 0.00015 0.00000 0.00000 -0.00142 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00003 0.00000 0.00000 0.00018 0.00000
|
|
38 15F+1 0.00000 -0.00061 0.00000 0.00000 0.00146
|
|
39 15F-1 0.00000 0.00000 -0.00260 0.00000 0.00000
|
|
40 15F+2 -0.00032 0.00000 0.00000 0.00243 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00119 0.00000 0.00000 -0.00297
|
|
43 15F-3 0.00000 0.00000 0.00173 0.00000 0.00000
|
|
44 16F 0 0.00005 0.00000 0.00000 -0.00071 0.00000
|
|
45 16F+1 0.00000 -0.00076 0.00000 0.00000 0.00103
|
|
46 16F-1 0.00000 0.00000 -0.00155 0.00000 0.00000
|
|
47 16F+2 -0.00001 0.00000 0.00000 0.00085 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00149 0.00000 0.00000 -0.00241
|
|
50 16F-3 0.00000 0.00000 0.00080 0.00000 0.00000
|
|
51 2 H 1S -0.00248 0.00000 -0.02445 0.02108 0.00000
|
|
52 2S -0.00422 0.00000 -0.03150 0.03225 0.00000
|
|
53 3S -0.00147 0.00000 -0.01540 0.01109 0.00000
|
|
54 4S -0.00002 0.00000 -0.00128 0.00027 0.00000
|
|
55 5PX 0.00000 -0.00145 0.00000 0.00000 0.00299
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58 6PX 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
59 6PY 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
60 6PZ 0.00002 -0.00001 0.00000 0.00000 -0.00001
|
|
61 7PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
62 7PY 0.00002 0.00000 0.00000 0.00000 -0.00001
|
|
63 7PZ -0.00003 0.00000 0.00000 0.00000 0.00002
|
|
64 8D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
71 9D-1 0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
74 3 H 1S -0.00041 -0.00006 0.00000 0.00000 0.00025
|
|
75 2S -0.00060 -0.00008 0.00000 0.00000 0.00037
|
|
76 3S -0.00013 0.00001 0.00000 0.00000 0.00008
|
|
77 4S -0.00002 0.00000 0.00000 0.00000 0.00001
|
|
78 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
79 5PY -0.00002 -0.00001 0.00000 0.00000 0.00001
|
|
80 5PZ -0.00003 -0.00001 0.00000 0.00000 0.00002
|
|
81 6PX 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
82 6PY 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
83 6PZ -0.00002 -0.00001 0.00000 0.00000 0.00001
|
|
84 7PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
85 7PY 0.00002 0.00000 0.00000 0.00000 -0.00001
|
|
86 7PZ 0.00003 0.00000 0.00000 0.00000 -0.00002
|
|
87 8D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
94 9D-1 0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
51 52 53 54 55
|
|
51 2 H 1S 0.03247
|
|
52 2S 0.04956 0.07618
|
|
53 3S 0.01161 0.01837 0.00517
|
|
54 4S 0.00084 0.00125 0.00027 0.00003
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
56 5PY -0.00190 -0.00291 -0.00069 -0.00004 0.00000
|
|
57 5PZ 0.00184 0.00272 0.00054 0.00005 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
59 6PY -0.00134 -0.00213 -0.00055 0.00000 0.00000
|
|
60 6PZ 0.00154 0.00214 0.00024 0.00005 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
62 7PY 0.00187 0.00288 0.00068 0.00005 0.00000
|
|
63 7PZ -0.00216 -0.00328 -0.00073 -0.00006 0.00000
|
|
64 8D 0 0.00018 0.00025 0.00003 0.00001 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
66 8D-1 -0.00050 -0.00076 -0.00017 -0.00001 0.00000
|
|
67 8D+2 -0.00028 -0.00045 -0.00012 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
69 9D 0 -0.00004 -0.00008 -0.00004 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
71 9D-1 0.00098 0.00153 0.00041 0.00002 0.00000
|
|
72 9D+2 0.00016 0.00024 0.00005 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
74 3 H 1S -0.00336 -0.00358 0.00066 -0.00055 0.00000
|
|
75 2S -0.00358 -0.00269 0.00221 -0.00080 0.00000
|
|
76 3S 0.00066 0.00221 0.00170 -0.00016 0.00000
|
|
77 4S -0.00055 -0.00080 -0.00016 -0.00003 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
79 5PY 0.00038 0.00065 0.00022 -0.00002 0.00000
|
|
80 5PZ -0.00055 -0.00082 -0.00019 -0.00004 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
82 6PY 0.00193 0.00299 0.00075 0.00003 0.00000
|
|
83 6PZ -0.00047 -0.00084 -0.00035 -0.00003 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
85 7PY 0.00022 0.00023 -0.00008 0.00003 0.00000
|
|
86 7PZ 0.00081 0.00114 0.00016 0.00005 0.00000
|
|
87 8D 0 -0.00026 -0.00041 -0.00011 -0.00001 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
89 8D-1 0.00016 0.00025 0.00006 0.00000 0.00000
|
|
90 8D+2 -0.00027 -0.00043 -0.00012 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
92 9D 0 -0.00004 -0.00008 -0.00004 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
94 9D-1 0.00006 0.00000 -0.00009 0.00002 0.00000
|
|
95 9D+2 0.00008 0.00012 0.00003 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
56 57 58 59 60
|
|
56 5PY 0.00012
|
|
57 5PZ -0.00010 0.00012
|
|
58 6PX 0.00000 0.00000 0.00040
|
|
59 6PY 0.00012 -0.00006 0.00000 0.00019
|
|
60 6PZ -0.00009 0.00012 0.00000 -0.00006 0.00017
|
|
61 7PX 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
62 7PY -0.00011 0.00010 0.00000 -0.00008 0.00008
|
|
63 7PZ 0.00012 -0.00013 0.00000 0.00005 -0.00011
|
|
64 8D 0 -0.00001 0.00002 0.00000 0.00001 0.00002
|
|
65 8D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
66 8D-1 0.00003 -0.00003 0.00000 0.00003 -0.00003
|
|
67 8D+2 0.00002 -0.00001 0.00000 0.00003 -0.00001
|
|
68 8D-2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
70 9D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
71 9D-1 -0.00006 0.00005 0.00000 -0.00004 0.00003
|
|
72 9D+2 -0.00001 0.00001 0.00000 -0.00001 0.00001
|
|
73 9D-2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
74 3 H 1S -0.00038 -0.00055 0.00000 -0.00193 -0.00047
|
|
75 2S -0.00065 -0.00082 0.00000 -0.00299 -0.00084
|
|
76 3S -0.00022 -0.00019 0.00000 -0.00075 -0.00035
|
|
77 4S 0.00002 -0.00004 0.00000 -0.00003 -0.00003
|
|
78 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
79 5PY -0.00006 0.00000 0.00000 -0.00014 0.00001
|
|
80 5PZ 0.00000 -0.00004 0.00000 -0.00010 -0.00001
|
|
81 6PX 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
82 6PY -0.00014 0.00010 0.00000 -0.00018 0.00009
|
|
83 6PZ -0.00001 -0.00001 0.00000 -0.00009 0.00005
|
|
84 7PX 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
85 7PY 0.00002 0.00004 0.00000 0.00011 0.00004
|
|
86 7PZ -0.00001 0.00007 0.00000 0.00010 0.00006
|
|
87 8D 0 0.00001 -0.00001 0.00000 0.00000 -0.00001
|
|
88 8D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
89 8D-1 -0.00002 0.00001 0.00000 -0.00004 0.00001
|
|
90 8D+2 0.00002 -0.00001 0.00000 0.00003 -0.00001
|
|
91 8D-2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
93 9D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
94 9D-1 0.00001 0.00002 0.00000 0.00006 0.00003
|
|
95 9D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
96 9D-2 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 7PX 0.00012
|
|
62 7PY 0.00000 0.00011
|
|
63 7PZ 0.00000 -0.00013 0.00016
|
|
64 8D 0 0.00000 0.00001 -0.00002 0.00000
|
|
65 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.00003 0.00003 0.00000 0.00000
|
|
67 8D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
68 8D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.00006 -0.00006 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
73 9D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 -0.00022 0.00081 -0.00026 0.00000
|
|
75 2S 0.00000 -0.00023 0.00114 -0.00041 0.00000
|
|
76 3S 0.00000 0.00008 0.00016 -0.00011 0.00000
|
|
77 4S 0.00000 -0.00003 0.00005 -0.00001 0.00000
|
|
78 5PX 0.00006 0.00000 0.00000 0.00000 0.00001
|
|
79 5PY 0.00000 0.00002 0.00001 -0.00001 0.00000
|
|
80 5PZ 0.00000 -0.00004 0.00007 -0.00001 0.00000
|
|
81 6PX 0.00022 0.00000 0.00000 0.00000 0.00003
|
|
82 6PY 0.00000 0.00011 -0.00010 0.00000 0.00000
|
|
83 6PZ 0.00000 -0.00004 0.00006 -0.00001 0.00000
|
|
84 7PX 0.00012 0.00000 0.00000 0.00000 0.00002
|
|
85 7PY 0.00000 0.00002 -0.00005 0.00002 0.00000
|
|
86 7PZ 0.00000 0.00005 -0.00009 0.00002 0.00000
|
|
87 8D 0 0.00000 -0.00002 0.00002 0.00000 0.00000
|
|
88 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
91 8D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 8D-1 0.00001
|
|
67 8D+2 0.00001 0.00001
|
|
68 8D-2 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
71 9D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
74 3 H 1S -0.00016 -0.00027 0.00000 -0.00004 0.00000
|
|
75 2S -0.00025 -0.00043 0.00000 -0.00008 0.00000
|
|
76 3S -0.00006 -0.00012 0.00000 -0.00004 0.00000
|
|
77 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PX 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
79 5PY -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
80 5PZ -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
81 6PX 0.00000 0.00000 -0.00004 0.00000 0.00005
|
|
82 6PY -0.00004 -0.00003 0.00000 0.00000 0.00000
|
|
83 6PZ -0.00001 -0.00001 0.00000 0.00001 0.00000
|
|
84 7PX 0.00000 0.00000 -0.00002 0.00000 0.00003
|
|
85 7PY 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
86 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
94 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
71 72 73 74 75
|
|
71 9D-1 0.00003
|
|
72 9D+2 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00001
|
|
74 3 H 1S -0.00006 0.00008 0.00000 0.03247
|
|
75 2S 0.00000 0.00012 0.00000 0.04956 0.07618
|
|
76 3S 0.00009 0.00003 0.00000 0.01161 0.01837
|
|
77 4S -0.00002 0.00000 0.00000 0.00084 0.00125
|
|
78 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
79 5PY 0.00001 0.00001 0.00000 0.00190 0.00291
|
|
80 5PZ -0.00002 0.00000 0.00000 0.00184 0.00272
|
|
81 6PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
82 6PY 0.00006 0.00001 0.00000 0.00134 0.00213
|
|
83 6PZ -0.00003 0.00001 0.00000 0.00154 0.00214
|
|
84 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
85 7PY 0.00000 0.00000 0.00000 -0.00187 -0.00288
|
|
86 7PZ 0.00002 0.00000 0.00000 -0.00216 -0.00328
|
|
87 8D 0 -0.00001 0.00000 0.00000 0.00018 0.00025
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00050 0.00076
|
|
90 8D+2 -0.00001 0.00000 0.00000 -0.00028 -0.00045
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 -0.00004 -0.00008
|
|
93 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 -0.00098 -0.00153
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00016 0.00024
|
|
96 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 3S 0.00517
|
|
77 4S 0.00027 0.00003
|
|
78 5PX 0.00000 0.00000 0.00003
|
|
79 5PY 0.00069 0.00004 0.00000 0.00012
|
|
80 5PZ 0.00054 0.00005 0.00000 0.00010 0.00012
|
|
81 6PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
82 6PY 0.00055 0.00000 0.00000 0.00012 0.00006
|
|
83 6PZ 0.00024 0.00005 0.00000 0.00009 0.00012
|
|
84 7PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
85 7PY -0.00068 -0.00005 0.00000 -0.00011 -0.00010
|
|
86 7PZ -0.00073 -0.00006 0.00000 -0.00012 -0.00013
|
|
87 8D 0 0.00003 0.00001 0.00000 0.00001 0.00002
|
|
88 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
89 8D-1 0.00017 0.00001 0.00000 0.00003 0.00003
|
|
90 8D+2 -0.00012 0.00000 0.00000 -0.00002 -0.00001
|
|
91 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
92 9D 0 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
94 9D-1 -0.00041 -0.00002 0.00000 -0.00006 -0.00005
|
|
95 9D+2 0.00005 0.00000 0.00000 0.00001 0.00001
|
|
96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 6PX 0.00040
|
|
82 6PY 0.00000 0.00019
|
|
83 6PZ 0.00000 0.00006 0.00017
|
|
84 7PX 0.00022 0.00000 0.00000 0.00012
|
|
85 7PY 0.00000 -0.00008 -0.00008 0.00000 0.00011
|
|
86 7PZ 0.00000 -0.00005 -0.00011 0.00000 0.00013
|
|
87 8D 0 0.00000 -0.00001 0.00002 0.00000 -0.00001
|
|
88 8D+1 0.00003 0.00000 0.00000 0.00002 0.00000
|
|
89 8D-1 0.00000 0.00003 0.00003 0.00000 -0.00003
|
|
90 8D+2 0.00000 -0.00003 -0.00001 0.00000 0.00002
|
|
91 8D-2 0.00004 0.00000 0.00000 0.00002 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
93 9D+1 0.00005 0.00000 0.00000 0.00003 0.00000
|
|
94 9D-1 0.00000 -0.00004 -0.00003 0.00000 0.00006
|
|
95 9D+2 0.00000 0.00001 0.00001 0.00000 -0.00001
|
|
96 9D-2 0.00005 0.00000 0.00000 0.00003 0.00000
|
|
86 87 88 89 90
|
|
86 7PZ 0.00016
|
|
87 8D 0 -0.00002 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00003 0.00000 0.00000 0.00001
|
|
90 8D+2 0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00006 0.00000 0.00000 -0.00001 0.00001
|
|
95 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 8D-2 0.00000
|
|
92 9D 0 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00001
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00003
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
96
|
|
96 9D-2 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08103
|
|
2 2S -0.29198 1.05651
|
|
3 3S 0.04732 -0.17716 0.33279
|
|
4 4S -0.01464 0.04812 0.04106 0.01026
|
|
5 5S 0.02609 -0.10032 0.21281 0.02816 0.14626
|
|
6 6S 0.00016 -0.00095 0.00422 0.00085 0.00512
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.00006 -0.00006 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
73 9D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 -0.00022 0.00081 -0.00026 0.00000
|
|
75 2S 0.00000 -0.00023 0.00114 -0.00041 0.00000
|
|
76 3S 0.00000 0.00008 0.00016 -0.00011 0.00000
|
|
77 4S 0.00000 -0.00003 0.00005 -0.00001 0.00000
|
|
78 5PX 0.00006 0.00000 0.00000 0.00000 0.00001
|
|
79 5PY 0.00000 0.00002 0.00001 -0.00001 0.00000
|
|
80 5PZ 0.00000 -0.00004 0.00007 -0.00001 0.00000
|
|
81 6PX 0.00022 0.00000 0.00000 0.00000 0.00003
|
|
82 6PY 0.00000 0.00011 -0.00010 0.00000 0.00000
|
|
83 6PZ 0.00000 -0.00004 0.00006 -0.00001 0.00000
|
|
84 7PX 0.00012 0.00000 0.00000 0.00000 0.00002
|
|
85 7PY 0.00000 0.00002 -0.00005 0.00002 0.00000
|
|
86 7PZ 0.00000 0.00005 -0.00009 0.00002 0.00000
|
|
87 8D 0 0.00000 -0.00002 0.00002 0.00000 0.00000
|
|
88 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
91 8D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 8D-1 0.00001
|
|
67 8D+2 0.00001 0.00001
|
|
68 8D-2 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
71 9D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
74 3 H 1S -0.00016 -0.00027 0.00000 -0.00004 0.00000
|
|
75 2S -0.00025 -0.00043 0.00000 -0.00008 0.00000
|
|
76 3S -0.00006 -0.00012 0.00000 -0.00004 0.00000
|
|
77 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PX 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
79 5PY -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
80 5PZ -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
81 6PX 0.00000 0.00000 -0.00004 0.00000 0.00005
|
|
82 6PY -0.00004 -0.00003 0.00000 0.00000 0.00000
|
|
83 6PZ -0.00001 -0.00001 0.00000 0.00001 0.00000
|
|
84 7PX 0.00000 0.00000 -0.00002 0.00000 0.00003
|
|
85 7PY 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
86 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
94 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
71 72 73 74 75
|
|
71 9D-1 0.00003
|
|
72 9D+2 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00001
|
|
74 3 H 1S -0.00006 0.00008 0.00000 0.03247
|
|
75 2S 0.00000 0.00012 0.00000 0.04956 0.07618
|
|
76 3S 0.00009 0.00003 0.00000 0.01161 0.01837
|
|
77 4S -0.00002 0.00000 0.00000 0.00084 0.00125
|
|
78 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
79 5PY 0.00001 0.00001 0.00000 0.00190 0.00291
|
|
80 5PZ -0.00002 0.00000 0.00000 0.00184 0.00272
|
|
81 6PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
82 6PY 0.00006 0.00001 0.00000 0.00134 0.00213
|
|
83 6PZ -0.00003 0.00001 0.00000 0.00154 0.00214
|
|
84 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
85 7PY 0.00000 0.00000 0.00000 -0.00187 -0.00288
|
|
86 7PZ 0.00002 0.00000 0.00000 -0.00216 -0.00328
|
|
87 8D 0 -0.00001 0.00000 0.00000 0.00018 0.00025
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00050 0.00076
|
|
90 8D+2 -0.00001 0.00000 0.00000 -0.00028 -0.00045
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 -0.00004 -0.00008
|
|
93 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 -0.00098 -0.00153
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00016 0.00024
|
|
96 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 3S 0.00517
|
|
77 4S 0.00027 0.00003
|
|
78 5PX 0.00000 0.00000 0.00003
|
|
79 5PY 0.00069 0.00004 0.00000 0.00012
|
|
80 5PZ 0.00054 0.00005 0.00000 0.00010 0.00012
|
|
81 6PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
82 6PY 0.00055 0.00000 0.00000 0.00012 0.00006
|
|
83 6PZ 0.00024 0.00005 0.00000 0.00009 0.00012
|
|
84 7PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
85 7PY -0.00068 -0.00005 0.00000 -0.00011 -0.00010
|
|
86 7PZ -0.00073 -0.00006 0.00000 -0.00012 -0.00013
|
|
87 8D 0 0.00003 0.00001 0.00000 0.00001 0.00002
|
|
88 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
89 8D-1 0.00017 0.00001 0.00000 0.00003 0.00003
|
|
90 8D+2 -0.00012 0.00000 0.00000 -0.00002 -0.00001
|
|
91 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
92 9D 0 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
94 9D-1 -0.00041 -0.00002 0.00000 -0.00006 -0.00005
|
|
95 9D+2 0.00005 0.00000 0.00000 0.00001 0.00001
|
|
96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 6PX 0.00040
|
|
82 6PY 0.00000 0.00019
|
|
83 6PZ 0.00000 0.00006 0.00017
|
|
84 7PX 0.00022 0.00000 0.00000 0.00012
|
|
85 7PY 0.00000 -0.00008 -0.00008 0.00000 0.00011
|
|
86 7PZ 0.00000 -0.00005 -0.00011 0.00000 0.00013
|
|
87 8D 0 0.00000 -0.00001 0.00002 0.00000 -0.00001
|
|
88 8D+1 0.00003 0.00000 0.00000 0.00002 0.00000
|
|
89 8D-1 0.00000 0.00003 0.00003 0.00000 -0.00003
|
|
90 8D+2 0.00000 -0.00003 -0.00001 0.00000 0.00002
|
|
91 8D-2 0.00004 0.00000 0.00000 0.00002 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
93 9D+1 0.00005 0.00000 0.00000 0.00003 0.00000
|
|
94 9D-1 0.00000 -0.00004 -0.00003 0.00000 0.00006
|
|
95 9D+2 0.00000 0.00001 0.00001 0.00000 -0.00001
|
|
96 9D-2 0.00005 0.00000 0.00000 0.00003 0.00000
|
|
86 87 88 89 90
|
|
86 7PZ 0.00016
|
|
87 8D 0 -0.00002 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00003 0.00000 0.00000 0.00001
|
|
90 8D+2 0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00006 0.00000 0.00000 -0.00001 0.00001
|
|
95 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 8D-2 0.00000
|
|
92 9D 0 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00001
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00003
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
96
|
|
96 9D-2 0.00001
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16207
|
|
2 2S -0.15659 2.11303
|
|
3 3S -0.00370 -0.05167 0.66558
|
|
4 4S -0.00393 0.06951 0.05789 0.02052
|
|
5 5S 0.00192 -0.05168 0.36455 0.03334 0.29251
|
|
6 6S 0.00001 -0.00024 0.00474 0.00056 0.00862
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00000 -0.00009 0.00632 0.00014 0.00112
|
|
52 2S 0.00006 -0.00175 0.01691 0.00044 -0.00331
|
|
53 3S 0.00000 0.00010 -0.00619 -0.00090 -0.01348
|
|
54 4S 0.00000 -0.00004 0.00024 0.00001 0.00014
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 -0.00001 0.00051 0.00002 0.00008
|
|
57 5PZ 0.00000 -0.00002 0.00061 0.00003 0.00019
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00001 -0.00037 0.00211 0.00015 0.00040
|
|
60 6PZ 0.00002 -0.00066 0.00382 0.00038 0.00180
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 -0.00007 -0.00047 -0.00002 0.00029
|
|
63 7PZ 0.00000 -0.00001 -0.00083 -0.00007 -0.00012
|
|
64 8D 0 0.00000 -0.00001 0.00003 0.00000 0.00001
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.00005 0.00024 0.00002 0.00003
|
|
67 8D+2 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 -0.00003 0.00007 0.00001 0.00003
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 -0.00012 0.00031 0.00008 0.00028
|
|
72 9D+2 0.00000 0.00006 -0.00016 -0.00002 -0.00004
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 -0.00009 0.00632 0.00014 0.00112
|
|
75 2S 0.00006 -0.00175 0.01691 0.00044 -0.00331
|
|
76 3S 0.00000 0.00010 -0.00619 -0.00090 -0.01348
|
|
77 4S 0.00000 -0.00004 0.00024 0.00001 0.00014
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 -0.00001 0.00051 0.00002 0.00008
|
|
80 5PZ 0.00000 -0.00002 0.00061 0.00003 0.00019
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00001 -0.00037 0.00211 0.00015 0.00040
|
|
83 6PZ 0.00002 -0.00066 0.00382 0.00038 0.00180
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -0.00007 -0.00047 -0.00002 0.00029
|
|
86 7PZ 0.00000 -0.00001 -0.00083 -0.00007 -0.00012
|
|
87 8D 0 0.00000 -0.00001 0.00003 0.00000 0.00001
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 -0.00005 0.00024 0.00002 0.00003
|
|
90 8D+2 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 -0.00003 0.00007 0.00001 0.00003
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 -0.00012 0.00031 0.00008 0.00028
|
|
95 9D+2 0.00000 0.00006 -0.00016 -0.00002 -0.00004
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00128
|
|
7 7PX 0.00000 2.00164
|
|
8 7PY 0.00000 0.00000 1.94995
|
|
9 7PZ 0.00000 0.00000 0.00000 1.96951
|
|
10 8PX 0.00000 -0.03970 0.00000 0.00000 0.55549
|
|
11 8PY 0.00000 0.00000 -0.02485 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.02965 0.00000
|
|
13 9PX 0.00000 0.00661 0.00000 0.00000 0.16715
|
|
14 9PY 0.00000 0.00000 0.03147 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.02222 0.00000
|
|
16 10PX 0.00000 -0.00970 0.00000 0.00000 0.27395
|
|
17 10PY 0.00000 0.00000 -0.00321 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00525 0.00000
|
|
19 11PX 0.00000 -0.00020 0.00000 0.00000 0.00796
|
|
20 11PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.00084 0.00000 -0.00019 -0.00015 0.00000
|
|
52 2S -0.00357 0.00000 -0.00183 -0.00180 0.00000
|
|
53 3S -0.00216 0.00000 -0.00050 -0.00034 0.00000
|
|
54 4S -0.00003 0.00000 -0.00001 0.00000 0.00000
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85 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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86 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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96 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
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51 52 53 54 55
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51 2 H 1S 0.06494
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52 2S 0.07001 0.15236
|
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53 3S 0.00867 0.02899 0.01035
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54 4S 0.00024 0.00093 0.00038 0.00006
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55 5PX 0.00000 0.00000 0.00000 0.00000 0.00006
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56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6PX 0.00000 0.00000 0.00000 0.00000 0.00014
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59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
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62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 3 H 1S 0.00000 -0.00016 0.00014 -0.00011 0.00000
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75 2S -0.00016 -0.00060 0.00122 -0.00043 0.00000
|
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76 3S 0.00014 0.00122 0.00170 -0.00017 0.00000
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77 4S -0.00011 -0.00043 -0.00017 -0.00004 0.00000
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78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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79 5PY 0.00000 0.00004 0.00003 0.00000 0.00000
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80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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82 6PY 0.00019 0.00114 0.00035 0.00000 0.00000
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
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85 7PY 0.00010 0.00023 -0.00009 0.00002 0.00000
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86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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87 8D 0 0.00000 0.00002 0.00000 0.00000 0.00000
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 8D+2 0.00000 0.00004 0.00001 0.00000 0.00000
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 9D 0 0.00001 0.00003 0.00001 0.00000 0.00000
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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95 9D+2 -0.00003 -0.00008 -0.00001 0.00000 0.00000
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 5PY 0.00025
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57 5PZ 0.00000 0.00024
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58 6PX 0.00000 0.00000 0.00080
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59 6PY 0.00014 0.00000 0.00000 0.00039
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60 6PZ 0.00000 0.00015 0.00000 0.00000 0.00034
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61 7PX 0.00000 0.00000 0.00026 0.00000 0.00000
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62 7PY -0.00004 0.00000 0.00000 -0.00009 0.00000
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63 7PZ 0.00000 -0.00005 0.00000 0.00000 -0.00013
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64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 3 H 1S 0.00000 0.00000 0.00000 0.00019 0.00000
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75 2S 0.00004 0.00000 0.00000 0.00114 0.00000
|
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76 3S 0.00003 0.00000 0.00000 0.00035 0.00000
|
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77 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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79 5PY 0.00000 0.00000 0.00000 0.00002 0.00000
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80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00006 0.00000 0.00000
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82 6PY 0.00002 0.00000 0.00000 0.00011 0.00000
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
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84 7PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
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85 7PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
86 7PZ 0.00000 0.00001 0.00000 0.00000 0.00002
|
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
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95 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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96 9D-2 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 7PX 0.00024
|
|
62 7PY 0.00000 0.00023
|
|
63 7PZ 0.00000 0.00000 0.00031
|
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64 8D 0 0.00000 0.00000 0.00000 0.00001
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
75 2S 0.00000 0.00023 0.00000 0.00002 0.00000
|
|
76 3S 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
77 4S 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
78 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
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79 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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80 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
81 6PX 0.00009 0.00000 0.00000 0.00000 0.00000
|
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82 6PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
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83 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
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84 7PX 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
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86 7PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
|
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 8D-1 0.00002
|
|
67 8D+2 0.00000 0.00001
|
|
68 8D-2 0.00000 0.00000 0.00001
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00000
|
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
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71 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
75 2S 0.00000 0.00004 0.00000 0.00003 0.00000
|
|
76 3S 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
77 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 9D-1 0.00007
|
|
72 9D+2 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00001
|
|
74 3 H 1S 0.00000 -0.00003 0.00000 0.06494
|
|
75 2S 0.00000 -0.00008 0.00000 0.07001 0.15236
|
|
76 3S 0.00000 -0.00001 0.00000 0.00867 0.02899
|
|
77 4S 0.00000 0.00000 0.00000 0.00024 0.00093
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 6PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
82 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
83 6PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
84 7PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
85 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 3S 0.01035
|
|
77 4S 0.00038 0.00006
|
|
78 5PX 0.00000 0.00000 0.00006
|
|
79 5PY 0.00000 0.00000 0.00000 0.00025
|
|
80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
81 6PX 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
82 6PY 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
84 7PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
85 7PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
86 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 6PX 0.00080
|
|
82 6PY 0.00000 0.00039
|
|
83 6PZ 0.00000 0.00000 0.00034
|
|
84 7PX 0.00026 0.00000 0.00000 0.00024
|
|
85 7PY 0.00000 -0.00009 0.00000 0.00000 0.00023
|
|
86 7PZ 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 7PZ 0.00031
|
|
87 8D 0 0.00000 0.00001
|
|
88 8D+1 0.00000 0.00000 0.00001
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00002
|
|
90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 8D-2 0.00001
|
|
92 9D 0 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00001
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00007
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 9D-2 0.00001
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.91621 0.95811 0.95811 0.00000
|
|
3 3S 1.08452 0.54226 0.54226 0.00000
|
|
4 4S 0.17846 0.08923 0.08923 0.00000
|
|
5 5S 0.62415 0.31207 0.31207 0.00000
|
|
6 6S 0.00198 0.00099 0.00099 0.00000
|
|
7 7PX 1.95796 0.97898 0.97898 0.00000
|
|
8 7PY 1.94865 0.97432 0.97432 0.00000
|
|
9 7PZ 1.95227 0.97614 0.97614 0.00000
|
|
10 8PX 0.99381 0.49691 0.49691 0.00000
|
|
11 8PY 0.64133 0.32067 0.32067 0.00000
|
|
12 8PZ 0.77005 0.38502 0.38502 0.00000
|
|
13 9PX 0.33253 0.16626 0.16626 0.00000
|
|
14 9PY 0.22302 0.11151 0.11151 0.00000
|
|
15 9PZ 0.26506 0.13253 0.13253 0.00000
|
|
16 10PX 0.62241 0.31121 0.31121 0.00000
|
|
17 10PY 0.28879 0.14440 0.14440 0.00000
|
|
18 10PZ 0.36560 0.18280 0.18280 0.00000
|
|
19 11PX 0.02533 0.01267 0.01267 0.00000
|
|
20 11PY -0.00319 -0.00160 -0.00160 0.00000
|
|
21 11PZ 0.00404 0.00202 0.00202 0.00000
|
|
22 12D 0 0.00346 0.00173 0.00173 0.00000
|
|
23 12D+1 0.00060 0.00030 0.00030 0.00000
|
|
24 12D-1 0.05723 0.02861 0.02861 0.00000
|
|
25 12D+2 0.00767 0.00384 0.00384 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00208 0.00104 0.00104 0.00000
|
|
28 13D+1 0.00037 0.00018 0.00018 0.00000
|
|
29 13D-1 0.02977 0.01488 0.01488 0.00000
|
|
30 13D+2 0.00539 0.00269 0.00269 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00154 0.00077 0.00077 0.00000
|
|
33 14D+1 0.00034 0.00017 0.00017 0.00000
|
|
34 14D-1 0.01308 0.00654 0.00654 0.00000
|
|
35 14D+2 0.00094 0.00047 0.00047 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00015 0.00008 0.00008 0.00000
|
|
38 15F+1 0.00006 0.00003 0.00003 0.00000
|
|
39 15F-1 0.00314 0.00157 0.00157 0.00000
|
|
40 15F+2 0.00360 0.00180 0.00180 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00021 0.00010 0.00010 0.00000
|
|
43 15F-3 0.00125 0.00062 0.00062 0.00000
|
|
44 16F 0 -0.00015 -0.00007 -0.00007 0.00000
|
|
45 16F+1 0.00005 0.00003 0.00003 0.00000
|
|
46 16F-1 0.00090 0.00045 0.00045 0.00000
|
|
47 16F+2 -0.00012 -0.00006 -0.00006 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00020 0.00010 0.00010 0.00000
|
|
50 16F-3 0.00030 0.00015 0.00015 0.00000
|
|
51 2 H 1S 0.23217 0.11608 0.11608 0.00000
|
|
52 2S 0.47347 0.23674 0.23674 0.00000
|
|
53 3S 0.06929 0.03465 0.03465 0.00000
|
|
54 4S 0.00175 0.00087 0.00087 0.00000
|
|
55 5PX 0.00137 0.00068 0.00068 0.00000
|
|
56 5PY 0.00324 0.00162 0.00162 0.00000
|
|
57 5PZ 0.00325 0.00162 0.00162 0.00000
|
|
58 6PX 0.01494 0.00747 0.00747 0.00000
|
|
59 6PY 0.00963 0.00481 0.00481 0.00000
|
|
60 6PZ 0.00926 0.00463 0.00463 0.00000
|
|
61 7PX 0.01237 0.00618 0.00618 0.00000
|
|
62 7PY 0.00106 0.00053 0.00053 0.00000
|
|
63 7PZ -0.00160 -0.00080 -0.00080 0.00000
|
|
64 8D 0 0.00034 0.00017 0.00017 0.00000
|
|
65 8D+1 0.00033 0.00017 0.00017 0.00000
|
|
66 8D-1 0.00054 0.00027 0.00027 0.00000
|
|
67 8D+2 0.00035 0.00018 0.00018 0.00000
|
|
68 8D-2 0.00038 0.00019 0.00019 0.00000
|
|
69 9D 0 0.00060 0.00030 0.00030 0.00000
|
|
70 9D+1 0.00167 0.00084 0.00084 0.00000
|
|
71 9D-1 0.00138 0.00069 0.00069 0.00000
|
|
72 9D+2 -0.00030 -0.00015 -0.00015 0.00000
|
|
73 9D-2 0.00199 0.00100 0.00100 0.00000
|
|
74 3 H 1S 0.23217 0.11608 0.11608 0.00000
|
|
75 2S 0.47347 0.23674 0.23674 0.00000
|
|
76 3S 0.06929 0.03465 0.03465 0.00000
|
|
77 4S 0.00175 0.00087 0.00087 0.00000
|
|
78 5PX 0.00137 0.00068 0.00068 0.00000
|
|
79 5PY 0.00324 0.00162 0.00162 0.00000
|
|
80 5PZ 0.00325 0.00162 0.00162 0.00000
|
|
81 6PX 0.01494 0.00747 0.00747 0.00000
|
|
82 6PY 0.00963 0.00481 0.00481 0.00000
|
|
83 6PZ 0.00926 0.00463 0.00463 0.00000
|
|
84 7PX 0.01237 0.00618 0.00618 0.00000
|
|
85 7PY 0.00106 0.00053 0.00053 0.00000
|
|
86 7PZ -0.00160 -0.00080 -0.00080 0.00000
|
|
87 8D 0 0.00034 0.00017 0.00017 0.00000
|
|
88 8D+1 0.00033 0.00017 0.00017 0.00000
|
|
89 8D-1 0.00054 0.00027 0.00027 0.00000
|
|
90 8D+2 0.00035 0.00018 0.00018 0.00000
|
|
91 8D-2 0.00038 0.00019 0.00019 0.00000
|
|
92 9D 0 0.00060 0.00030 0.00030 0.00000
|
|
93 9D+1 0.00167 0.00084 0.00084 0.00000
|
|
94 9D-1 0.00138 0.00069 0.00069 0.00000
|
|
95 9D+2 -0.00030 -0.00015 -0.00015 0.00000
|
|
96 9D-2 0.00199 0.00100 0.00100 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 S 15.563054 0.380983 0.380983
|
|
2 H 0.380983 0.449970 0.006536
|
|
3 H 0.380983 0.006536 0.449970
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 S 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S -0.325021 0.000000
|
|
2 H 0.162510 0.000000
|
|
3 H 0.162510 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 44.0926
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.0914 Tot= 1.0914
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.8522 YY= -12.3190 ZZ= -13.6736
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.5706 YY= 1.9626 ZZ= 0.6080
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3323 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2870 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.1939 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -25.2290 YYYY= -22.3626 ZZZZ= -24.6080 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.4480 XXZZ= -8.6355 YYZZ= -6.5298
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.285956109908D+01 E-N=-9.751163689753D+02 KE= 3.986542736062D+02
|
|
Symmetry A1 KE= 3.223438814010D+02
|
|
Symmetry A2 KE=-4.650662683225D-20
|
|
Symmetry B1 KE= 3.856169412845D+01
|
|
Symmetry B2 KE= 3.774869807683D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -91.968025 121.178074
|
|
2 (A1)--O -8.969794 18.707159
|
|
3 (B2)--O -6.651060 17.568340
|
|
4 (A1)--O -6.650293 17.584828
|
|
5 (B1)--O -6.649026 17.613667
|
|
6 (A1)--O -0.980032 2.034997
|
|
7 (B2)--O -0.587799 1.306009
|
|
8 (A1)--O -0.500757 1.666884
|
|
9 (B1)--O -0.385418 1.667180
|
|
10 (A1)--V 0.028709 0.101041
|
|
11 (B2)--V 0.049385 0.082696
|
|
12 (A1)--V 0.090667 0.156082
|
|
13 (B1)--V 0.100292 0.200851
|
|
14 (B2)--V 0.108934 0.222891
|
|
15 (A1)--V 0.141078 0.487504
|
|
16 (B2)--V 0.165686 0.722333
|
|
17 (A1)--V 0.206450 0.377580
|
|
18 (A1)--V 0.218954 0.447204
|
|
19 (A2)--V 0.238417 0.338989
|
|
20 (B1)--V 0.241232 0.356335
|
|
21 (B2)--V 0.294754 0.466630
|
|
22 (A1)--V 0.332653 0.470931
|
|
23 (B2)--V 0.340074 0.408523
|
|
24 (B1)--V 0.364285 0.492717
|
|
25 (A1)--V 0.368207 0.494562
|
|
26 (A2)--V 0.369893 0.418459
|
|
27 (A1)--V 0.400687 1.025562
|
|
28 (B2)--V 0.406496 0.915818
|
|
29 (B2)--V 0.540220 0.730600
|
|
30 (A1)--V 0.551782 0.906681
|
|
31 (B1)--V 0.580715 1.323154
|
|
32 (A1)--V 0.609391 1.455648
|
|
33 (A1)--V 0.689416 1.053685
|
|
34 (A2)--V 0.693217 1.126170
|
|
35 (B1)--V 0.707217 1.120924
|
|
36 (B1)--V 0.785681 0.892418
|
|
37 (B2)--V 0.815610 1.308007
|
|
38 (A1)--V 0.828816 1.192242
|
|
39 (B2)--V 0.850348 1.262934
|
|
40 (B2)--V 0.874404 1.191724
|
|
41 (A2)--V 0.882689 1.082515
|
|
42 (A1)--V 0.894365 1.158326
|
|
43 (B1)--V 0.915767 1.101696
|
|
44 (A1)--V 0.951755 1.330903
|
|
45 (A1)--V 0.987860 1.740241
|
|
46 (B2)--V 0.999013 1.141406
|
|
47 (A2)--V 1.053642 1.121736
|
|
48 (B1)--V 1.074771 1.160992
|
|
49 (B2)--V 1.083488 1.261204
|
|
50 (A1)--V 1.106952 1.302300
|
|
51 (A2)--V 1.125663 1.209939
|
|
52 (B1)--V 1.160088 1.248774
|
|
53 (A1)--V 1.196640 1.321843
|
|
54 (B2)--V 1.271001 1.376908
|
|
55 (B2)--V 1.337446 1.867986
|
|
56 (A1)--V 1.579875 2.899035
|
|
57 (B2)--V 1.608031 1.931796
|
|
58 (B1)--V 1.610712 2.337830
|
|
59 (A2)--V 1.654680 1.946758
|
|
60 (A1)--V 1.699380 2.199248
|
|
61 (A1)--V 1.771849 3.351593
|
|
62 (B2)--V 1.809213 2.685076
|
|
63 (A2)--V 2.051128 3.327994
|
|
64 (B1)--V 2.058091 3.420152
|
|
65 (A1)--V 2.086667 3.433248
|
|
66 (A1)--V 2.195755 3.512246
|
|
67 (B2)--V 2.260464 3.527269
|
|
68 (B1)--V 2.352062 3.350285
|
|
69 (B1)--V 2.371340 3.984027
|
|
70 (A1)--V 2.418072 3.886269
|
|
71 (B2)--V 2.432744 3.256636
|
|
72 (A2)--V 2.548571 3.194929
|
|
73 (B2)--V 2.597836 4.108002
|
|
74 (A1)--V 2.625344 3.617809
|
|
75 (B1)--V 2.684668 6.351742
|
|
76 (A1)--V 2.843627 6.231080
|
|
77 (B2)--V 3.075744 5.220049
|
|
78 (A1)--V 3.443666 5.618648
|
|
79 (B2)--V 3.538224 7.152806
|
|
80 (A2)--V 3.876061 4.187753
|
|
81 (A1)--V 3.946085 4.388535
|
|
82 (B2)--V 3.964228 4.368269
|
|
83 (B1)--V 4.000686 4.336615
|
|
84 (B2)--V 4.219743 4.648354
|
|
85 (B1)--V 4.318301 4.807874
|
|
86 (A2)--V 4.340098 4.764435
|
|
87 (A1)--V 4.403312 5.062521
|
|
88 (B1)--V 4.439065 5.043777
|
|
89 (A2)--V 4.520582 5.142701
|
|
90 (B2)--V 4.556052 5.160906
|
|
91 (A1)--V 4.601602 5.648681
|
|
92 (A1)--V 4.712078 5.545585
|
|
93 (B2)--V 4.864472 5.724112
|
|
94 (A1)--V 4.958454 7.247079
|
|
95 (B2)--V 5.487453 6.443938
|
|
96 (A1)--V 7.656220 14.201524
|
|
Total kinetic energy from orbitals= 3.986542736062D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 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 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
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 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 6.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2S1\LOOS\05-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.
|
|
34531822,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=
|
|
ES64L-G09RevD.01\State=1-A1\HF=-398.7136901\MP2=-398.9087341\MP3=-398.
|
|
931614\PUHF=-398.7136901\PMP2-0=-398.9087341\MP4SDQ=-398.9324921\CCSD=
|
|
-398.9322513\CCSD(T)=-398.9408205\RMSD=2.344e-09\PG=C02V [C2(S1),SGV(H
|
|
2)]\\@
|
|
|
|
|
|
FIREWORKS ENDED
|
|
AND SPECTATORS GONE AWAY....
|
|
AH, HOW VAST AND DARK
|
|
SHIKI
|
|
Job cpu time: 0 days 2 hours 4 minutes 52.5 seconds.
|
|
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 06:21:27 2019.
|