8499 lines
572 KiB
Plaintext
8499 lines
572 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=PH3.inp
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Output=PH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133993.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133994.
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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 09:20:51 2019, MaxMem= 13421772800 cpu: 1.5
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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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P
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X 1 1.
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H 1 R 2 BETA
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H 1 R 2 BETA 3 120. 0
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H 1 R 2 BETA 3 -120. 0
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Variables:
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R 1.42206
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BETA 122.94861
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NAtoms= 4 NQM= 4 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 4
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IAtWgt= 31 1 1 1
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AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250
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NucSpn= 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 1.1316000 2.7928460 2.7928460 2.7928460
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AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 09:20:51 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 15 0 0.000000 0.000000 0.000000
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2 1 0 1.193330 0.000000 -0.773437
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3 1 0 -0.596665 -1.033455 -0.773437
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4 1 0 -0.596665 1.033455 -0.773437
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 P 0.000000
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2 H 1.422056 0.000000
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3 H 1.422056 2.066909 0.000000
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4 H 1.422056 2.066909 2.066909 0.000000
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Stoichiometry H3P
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Framework group C3V[C3(P),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS 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 15 0 0.000000 0.000000 0.128906
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2 1 0 0.000000 1.193330 -0.644531
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3 1 0 1.033455 -0.596665 -0.644531
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4 1 0 -1.033455 -0.596665 -0.644531
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---------------------------------------------------------------------
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Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103
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Leave Link 202 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 0.4
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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: 12 primitive shells out of 97 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076
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0.3124000000D+06 0.5764091004D-04
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0.4680000000D+05 0.4478410293D-03
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0.1065000000D+05 0.2346978532D-02
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0.3018000000D+04 0.9772573146D-02
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0.9868000000D+03 0.3411096726D-01
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0.3574000000D+03 0.1000955474D+00
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0.1396000000D+03 0.2340950740D+00
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0.5763000000D+02 0.3818858240D+00
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0.2460000000D+02 0.3174111914D+00
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0.1012000000D+02 0.7089576183D-01
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0.1805000000D+01 0.4038263680D-02
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Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076
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0.3018000000D+04 -0.1081317431D-04
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0.9868000000D+03 -0.2023738393D-03
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0.3574000000D+03 -0.1662574110D-02
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0.1396000000D+03 -0.1076395590D-01
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0.5763000000D+02 -0.4608972279D-01
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0.2460000000D+02 -0.1034635888D+00
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0.1012000000D+02 0.5591776592D-01
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0.4283000000D+01 0.5310306353D+00
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0.1805000000D+01 0.5202543715D+00
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Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076
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0.3018000000D+04 -0.1892550663D-05
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0.9868000000D+03 0.5428187278D-05
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0.1396000000D+03 0.2660144015D-03
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0.5763000000D+02 0.9877977341D-03
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0.2460000000D+02 0.4720659090D-02
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0.1012000000D+02 -0.3298171869D-02
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0.4283000000D+01 -0.7260629942D-01
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0.1805000000D+01 -0.3366220404D+00
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0.2782000000D+00 0.1153296401D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076
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0.6158000000D+00 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076
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0.1055000000D+00 0.1000000000D+01
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Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.243597362076
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0.4090000000D-01 0.1000000000D+01
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Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.243597362076
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0.5049000000D+03 0.2432259834D-02
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0.1194000000D+03 0.1929407536D-01
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0.3796000000D+02 0.8841910987D-01
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0.1395000000D+02 0.2545303458D+00
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0.5457000000D+01 0.4398877607D+00
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0.2177000000D+01 0.3832874854D+00
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Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.243597362076
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0.1194000000D+03 -0.9580976701D-04
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0.3796000000D+02 -0.7898985479D-03
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0.1395000000D+02 -0.6425118319D-02
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0.5457000000D+01 -0.1491216401D-01
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0.2177000000D+01 -0.3173538774D-01
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0.2877000000D+00 0.1011555363D+01
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Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.243597362076
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0.8010000000D+00 0.1000000000D+01
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Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.243597362076
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0.9714000000D-01 0.1000000000D+01
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Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.243597362076
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0.3070000000D-01 0.1000000000D+01
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Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.243597362076
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0.2160000000D+00 0.1000000000D+01
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Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.243597362076
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0.6520000000D+00 0.1000000000D+01
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Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.243597362076
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0.7750000000D-01 0.1000000000D+01
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Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.243597362076
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0.4520000000D+00 0.1000000000D+01
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Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.243597362076
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0.1650000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 2.255067787720 -1.217986810379
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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 2.255067787720 -1.217986810379
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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 2.255067787720 -1.217986810379
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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 2.255067787720 -1.217986810379
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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 2.255067787720 -1.217986810379
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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 2.255067787720 -1.217986810379
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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 2.255067787720 -1.217986810379
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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 2.255067787720 -1.217986810379
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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 2.255067787720 -1.217986810379
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 3 bf 74 - 74 1.952945991421 -1.127533893860 -1.217986810379
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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 1.952945991421 -1.127533893860 -1.217986810379
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 28 S 1 bf 76 - 76 1.952945991421 -1.127533893860 -1.217986810379
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 1 bf 77 - 77 1.952945991421 -1.127533893860 -1.217986810379
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 78 - 80 1.952945991421 -1.127533893860 -1.217986810379
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 31 P 1 bf 81 - 83 1.952945991421 -1.127533893860 -1.217986810379
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 84 - 86 1.952945991421 -1.127533893860 -1.217986810379
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 33 D 1 bf 87 - 91 1.952945991421 -1.127533893860 -1.217986810379
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 34 D 1 bf 92 - 96 1.952945991421 -1.127533893860 -1.217986810379
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0.2470000000D+00 0.1000000000D+01
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Atom H4 Shell 35 S 3 bf 97 - 97 -1.952945991421 -1.127533893860 -1.217986810379
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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 H4 Shell 36 S 1 bf 98 - 98 -1.952945991421 -1.127533893860 -1.217986810379
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 37 S 1 bf 99 - 99 -1.952945991421 -1.127533893860 -1.217986810379
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 38 S 1 bf 100 - 100 -1.952945991421 -1.127533893860 -1.217986810379
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0.2526000000D-01 0.1000000000D+01
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Atom H4 Shell 39 P 1 bf 101 - 103 -1.952945991421 -1.127533893860 -1.217986810379
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 40 P 1 bf 104 - 106 -1.952945991421 -1.127533893860 -1.217986810379
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 41 P 1 bf 107 - 109 -1.952945991421 -1.127533893860 -1.217986810379
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0.1020000000D+00 0.1000000000D+01
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Atom H4 Shell 42 D 1 bf 110 - 114 -1.952945991421 -1.127533893860 -1.217986810379
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 43 D 1 bf 115 - 119 -1.952945991421 -1.127533893860 -1.217986810379
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0.2470000000D+00 0.1000000000D+01
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There are 83 symmetry adapted cartesian basis functions of A' symmetry.
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There are 51 symmetry adapted cartesian basis functions of A" symmetry.
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There are 72 symmetry adapted basis functions of A' symmetry.
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There are 47 symmetry adapted basis functions of A" symmetry.
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119 basis functions, 196 primitive gaussians, 134 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 17.5135284332 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 09:20:52 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= 119 RedAO= T EigKep= 2.05D-04 NBF= 72 47
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NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 72 47
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Leave Link 302 at Fri Apr 5 09:20:52 2019, MaxMem= 13421772800 cpu: 4.7
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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 09:20:52 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 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
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -342.218978717576
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1)
|
|
(E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E)
|
|
(E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2)
|
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E)
|
|
(A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2)
|
|
(E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Fri Apr 5 09:20:52 2019, MaxMem= 13421772800 cpu: 5.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=38441814.
|
|
IVT= 76946 IEndB= 76946 NGot= 13421772800 MDV= 13396114172
|
|
LenX= 13396114172 LenY= 13396095775
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -342.456450179788
|
|
DIIS: error= 3.44D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -342.456450179788 IErMin= 1 ErrMin= 3.44D-02
|
|
ErrMax= 3.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01
|
|
IDIUse=3 WtCom= 6.56D-01 WtEn= 3.44D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.532 Goal= None Shift= 0.000
|
|
GapD= 0.532 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.50D-03 MaxDP=9.11D-02 OVMax= 4.56D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -342.486700833829 Delta-E= -0.030250654041 Rises=F Damp=F
|
|
DIIS: error= 2.36D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -342.486700833829 IErMin= 2 ErrMin= 2.36D-03
|
|
ErrMax= 2.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-04 BMatP= 1.04D-01
|
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02
|
|
Coeff-Com: -0.352D-02 0.100D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.344D-02 0.100D+01
|
|
Gap= 0.420 Goal= None Shift= 0.000
|
|
RMSDP=6.15D-04 MaxDP=2.65D-02 DE=-3.03D-02 OVMax= 1.00D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -342.487471149215 Delta-E= -0.000770315386 Rises=F Damp=F
|
|
DIIS: error= 8.08D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -342.487471149215 IErMin= 3 ErrMin= 8.08D-04
|
|
ErrMax= 8.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 6.02D-04
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.08D-03
|
|
Coeff-Com: -0.468D-02-0.987D-01 0.110D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.464D-02-0.979D-01 0.110D+01
|
|
Gap= 0.417 Goal= None Shift= 0.000
|
|
RMSDP=9.02D-05 MaxDP=3.27D-03 DE=-7.70D-04 OVMax= 3.92D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -342.487559977140 Delta-E= -0.000088827925 Rises=F Damp=F
|
|
DIIS: error= 2.86D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -342.487559977140 IErMin= 4 ErrMin= 2.86D-04
|
|
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 3.06D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
|
|
Coeff-Com: -0.485D-03-0.267D-01-0.118D+00 0.115D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.483D-03-0.266D-01-0.118D+00 0.114D+01
|
|
Gap= 0.418 Goal= None Shift= 0.000
|
|
RMSDP=2.72D-05 MaxDP=1.07D-03 DE=-8.88D-05 OVMax= 1.77D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -342.487571073341 Delta-E= -0.000011096201 Rises=F Damp=F
|
|
DIIS: error= 8.19D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -342.487571073341 IErMin= 5 ErrMin= 8.19D-05
|
|
ErrMax= 8.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 3.48D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.824D-03 0.441D-02-0.902D-01-0.268D-01 0.111D+01
|
|
Coeff: 0.824D-03 0.441D-02-0.902D-01-0.268D-01 0.111D+01
|
|
Gap= 0.418 Goal= None Shift= 0.000
|
|
RMSDP=8.14D-06 MaxDP=2.23D-04 DE=-1.11D-05 OVMax= 5.66D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -342.487571976501 Delta-E= -0.000000903160 Rises=F Damp=F
|
|
DIIS: error= 1.18D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -342.487571976501 IErMin= 6 ErrMin= 1.18D-05
|
|
ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 2.47D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.206D-03-0.224D-03 0.255D-01-0.328D-01-0.253D+00 0.126D+01
|
|
Coeff: -0.206D-03-0.224D-03 0.255D-01-0.328D-01-0.253D+00 0.126D+01
|
|
Gap= 0.418 Goal= None Shift= 0.000
|
|
RMSDP=1.43D-06 MaxDP=4.17D-05 DE=-9.03D-07 OVMax= 1.04D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -342.487571998030 Delta-E= -0.000000021529 Rises=F Damp=F
|
|
DIIS: error= 1.49D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -342.487571998030 IErMin= 7 ErrMin= 1.49D-06
|
|
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 6.66D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.105D-04-0.182D-03 0.104D-02 0.396D-02-0.181D-01-0.857D-01
|
|
Coeff-Com: 0.110D+01
|
|
Coeff: -0.105D-04-0.182D-03 0.104D-02 0.396D-02-0.181D-01-0.857D-01
|
|
Coeff: 0.110D+01
|
|
Gap= 0.418 Goal= None Shift= 0.000
|
|
RMSDP=1.58D-07 MaxDP=3.42D-06 DE=-2.15D-08 OVMax= 9.67D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -342.487571998373 Delta-E= -0.000000000343 Rises=F Damp=F
|
|
DIIS: error= 3.31D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -342.487571998373 IErMin= 8 ErrMin= 3.31D-07
|
|
ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 1.19D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.525D-05 0.283D-04-0.613D-03 0.158D-03 0.726D-02-0.202D-01
|
|
Coeff-Com: -0.103D+00 0.112D+01
|
|
Coeff: 0.525D-05 0.283D-04-0.613D-03 0.158D-03 0.726D-02-0.202D-01
|
|
Coeff: -0.103D+00 0.112D+01
|
|
Gap= 0.418 Goal= None Shift= 0.000
|
|
RMSDP=2.34D-08 MaxDP=6.35D-07 DE=-3.43D-10 OVMax= 2.05D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -342.487571998385 Delta-E= -0.000000000012 Rises=F Damp=F
|
|
DIIS: error= 9.93D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -342.487571998385 IErMin= 9 ErrMin= 9.93D-08
|
|
ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 3.21D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.124D-05-0.790D-06 0.153D-03-0.230D-03-0.164D-02 0.118D-01
|
|
Coeff-Com: -0.307D-01-0.277D+00 0.130D+01
|
|
Coeff: -0.124D-05-0.790D-06 0.153D-03-0.230D-03-0.164D-02 0.118D-01
|
|
Coeff: -0.307D-01-0.277D+00 0.130D+01
|
|
Gap= 0.418 Goal= None Shift= 0.000
|
|
RMSDP=7.31D-09 MaxDP=2.11D-07 DE=-1.23D-11 OVMax= 4.31D-07
|
|
|
|
SCF Done: E(ROHF) = -342.487571998 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.73D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.424279455498D+02 PE=-8.506940546319D+02 EE= 1.482650086504D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 09:20:54 2019, MaxMem= 13421772800 cpu: 32.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 5.17D-04
|
|
Largest core mixing into a valence orbital is 1.39D-04
|
|
Largest valence mixing into a core orbital is 5.17D-04
|
|
Largest core mixing into a valence orbital is 1.39D-04
|
|
Range of M.O.s used for correlation: 6 119
|
|
NBasis= 119 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 114 NOA= 4 NOB= 4 NVA= 110 NVB= 110
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.23892889D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.23892889D+02
|
|
|
|
Singles contribution to E2= -0.4311822602D-14
|
|
Leave Link 801 at Fri Apr 5 09:20:54 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= 13421196955
|
|
LASXX= 1438717 LTotXX= 1438717 LenRXX= 2920170
|
|
LTotAB= 1481453 MaxLAS= 3003672 LenRXY= 0
|
|
NonZer= 4358887 LenScr= 7208960 LnRSAI= 3003672
|
|
LnScr1= 5046272 LExtra= 0 Total= 18179074
|
|
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= 13421196955
|
|
LASXX= 1438717 LTotXX= 1438717 LenRXX= 2817952
|
|
LTotAB= 1379235 MaxLAS= 3003672 LenRXY= 0
|
|
NonZer= 4256669 LenScr= 6815744 LnRSAI= 3003672
|
|
LnScr1= 5046272 LExtra= 0 Total= 17683640
|
|
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 = 0.6841591684D-02 E2= -0.1413710864D-01
|
|
alpha-beta T2 = 0.6002756848D-01 E2= -0.1453295770D+00
|
|
beta-beta T2 = 0.6841591684D-02 E2= -0.1413710864D-01
|
|
ANorm= 0.1036200150D+01
|
|
E2 = -0.1736037943D+00 EUMP2 = -0.34266117579267D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.34248757200D+03 E(PMP2)= -0.34266117579D+03
|
|
Leave Link 804 at Fri Apr 5 09:20:55 2019, MaxMem= 13421772800 cpu: 28.7
|
|
(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=38366542.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.29725512D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 4.6389844D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1689221067
|
|
E3= -0.24914071D-01 EROMP3= -0.34268608986D+03
|
|
E4(SDQ)= -0.28391441D-02 ROMP4(SDQ)= -0.34268892901D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.16879235 E(Corr)= -342.65636435
|
|
NORM(A)= 0.10338960D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4338194D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1747326673
|
|
DE(Corr)= -0.19319076 E(CORR)= -342.68076276 Delta=-2.44D-02
|
|
NORM(A)= 0.10366144D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.0169173D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1865340773
|
|
DE(Corr)= -0.19460127 E(CORR)= -342.68217327 Delta=-1.41D-03
|
|
NORM(A)= 0.10432147D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1465781D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2014755689
|
|
DE(Corr)= -0.19759773 E(CORR)= -342.68516973 Delta=-3.00D-03
|
|
NORM(A)= 0.10534945D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.7261447D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2012969990
|
|
DE(Corr)= -0.20152321 E(CORR)= -342.68909520 Delta=-3.93D-03
|
|
NORM(A)= 0.10535034D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4841452D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2015576509
|
|
DE(Corr)= -0.20148810 E(CORR)= -342.68906010 Delta= 3.51D-05
|
|
NORM(A)= 0.10537314D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.6879195D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2015584218
|
|
DE(Corr)= -0.20155720 E(CORR)= -342.68912920 Delta=-6.91D-05
|
|
NORM(A)= 0.10537386D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5587113D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2015574606
|
|
DE(Corr)= -0.20155832 E(CORR)= -342.68913031 Delta=-1.12D-06
|
|
NORM(A)= 0.10537368D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.9377348D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2015571679
|
|
DE(Corr)= -0.20155723 E(CORR)= -342.68912923 Delta= 1.08D-06
|
|
NORM(A)= 0.10537367D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8409500D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2015574011
|
|
DE(Corr)= -0.20155730 E(CORR)= -342.68912930 Delta=-7.24D-08
|
|
NORM(A)= 0.10537369D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.0013581D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2015574083
|
|
DE(Corr)= -0.20155738 E(CORR)= -342.68912938 Delta=-7.64D-08
|
|
NORM(A)= 0.10537370D+01
|
|
CI/CC converged in 11 iterations to DelEn=-7.64D-08 Conv= 1.00D-07 ErrA1= 6.00D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.95D-02
|
|
Time for triples= 7375.41 seconds.
|
|
T4(CCSD)= -0.73344820D-02
|
|
T5(CCSD)= 0.17753654D-03
|
|
CCSD(T)= -0.34269628632D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 09:26:44 2019, MaxMem= 13421772800 cpu: 8063.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E)
|
|
(E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2)
|
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2)
|
|
(E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -79.94724 -7.48972 -5.38311 -5.38311 -5.38221
|
|
Alpha occ. eigenvalues -- -0.85425 -0.51974 -0.51974 -0.38894
|
|
Alpha virt. eigenvalues -- 0.02923 0.05376 0.05376 0.08179 0.09025
|
|
Alpha virt. eigenvalues -- 0.09025 0.13761 0.16739 0.16739 0.19981
|
|
Alpha virt. eigenvalues -- 0.19981 0.20168 0.27599 0.27599 0.29160
|
|
Alpha virt. eigenvalues -- 0.30810 0.30810 0.32460 0.32659 0.32659
|
|
Alpha virt. eigenvalues -- 0.33287 0.38021 0.38021 0.38367 0.56725
|
|
Alpha virt. eigenvalues -- 0.56725 0.56873 0.60142 0.60142 0.63142
|
|
Alpha virt. eigenvalues -- 0.65789 0.66653 0.72992 0.72992 0.74858
|
|
Alpha virt. eigenvalues -- 0.76544 0.76544 0.78328 0.78328 0.86002
|
|
Alpha virt. eigenvalues -- 0.93218 0.93218 0.96696 0.97676 1.00552
|
|
Alpha virt. eigenvalues -- 1.00552 1.02776 1.02776 1.03371 1.14926
|
|
Alpha virt. eigenvalues -- 1.14926 1.17182 1.19890 1.19890 1.26179
|
|
Alpha virt. eigenvalues -- 1.26179 1.27255 1.47020 1.50305 1.50305
|
|
Alpha virt. eigenvalues -- 1.51072 1.62601 1.62601 1.64282 1.67694
|
|
Alpha virt. eigenvalues -- 1.67694 1.78859 1.78859 1.79497 1.88653
|
|
Alpha virt. eigenvalues -- 1.99101 2.15559 2.15559 2.16839 2.26899
|
|
Alpha virt. eigenvalues -- 2.26899 2.31369 2.41620 2.41620 2.69630
|
|
Alpha virt. eigenvalues -- 2.90923 2.90923 3.45478 3.58496 3.58496
|
|
Alpha virt. eigenvalues -- 3.90534 3.90534 3.92181 3.98972 3.98972
|
|
Alpha virt. eigenvalues -- 4.11552 4.12959 4.12959 4.19877 4.31446
|
|
Alpha virt. eigenvalues -- 4.43957 4.43957 4.47545 4.52181 4.52181
|
|
Alpha virt. eigenvalues -- 4.54178 4.67001 4.74411 4.74411 4.80969
|
|
Alpha virt. eigenvalues -- 4.80969 4.86221 5.33968 5.33968 8.41415
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -79.94724 -7.48972 -5.38311 -5.38311 -5.38221
|
|
1 1 P 1S 1.00103 -0.27253 0.00000 0.00000 -0.00156
|
|
2 2S -0.00319 0.99294 0.00000 0.00000 0.00723
|
|
3 3S 0.00075 -0.01055 0.00000 0.00000 0.00049
|
|
4 4S -0.00099 0.06263 0.00000 0.00000 -0.00245
|
|
5 5S -0.00084 0.00831 0.00000 0.00000 0.00343
|
|
6 6S -0.00010 0.00017 0.00000 0.00000 -0.00084
|
|
7 7PX 0.00000 0.00000 0.96032 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.96032 0.00000
|
|
9 7PZ -0.00009 -0.00453 0.00000 0.00000 0.96135
|
|
10 8PX 0.00000 0.00000 -0.00732 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.00732 0.00000
|
|
12 8PZ -0.00017 0.00144 0.00000 0.00000 -0.00575
|
|
13 9PX 0.00000 0.00000 0.07895 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.07895 0.00000
|
|
15 9PZ 0.00008 -0.00182 0.00000 0.00000 0.07664
|
|
16 10PX 0.00000 0.00000 -0.00096 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00096 0.00000
|
|
18 10PZ 0.00029 -0.00198 0.00000 0.00000 0.00051
|
|
19 11PX 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
21 11PZ 0.00001 0.00001 0.00000 0.00000 -0.00008
|
|
22 12D 0 0.00003 0.00006 0.00000 0.00000 0.00226
|
|
23 12D+1 0.00000 0.00000 0.00377 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00377 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00094 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00094 0.00000 0.00000
|
|
27 13D 0 -0.00001 -0.00035 0.00000 0.00000 -0.00100
|
|
28 13D+1 0.00000 0.00000 -0.00114 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.00114 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
32 14D 0 -0.00002 0.00008 0.00000 0.00000 -0.00050
|
|
33 14D+1 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
37 15F 0 0.00001 0.00008 0.00000 0.00000 -0.00028
|
|
38 15F+1 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00001 -0.00010 0.00000 0.00000 0.00019
|
|
44 16F 0 -0.00001 -0.00008 0.00000 0.00000 -0.00004
|
|
45 16F+1 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00071 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.00064 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.00064 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00001 0.00005 0.00000 0.00000 -0.00019
|
|
51 2 H 1S 0.00000 0.00022 0.00000 0.00042 -0.00028
|
|
52 2S -0.00004 0.00084 0.00000 0.00431 -0.00124
|
|
53 3S 0.00025 -0.00214 0.00000 0.00088 -0.00038
|
|
54 4S 0.00001 -0.00001 0.00000 0.00033 0.00009
|
|
55 5PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
56 5PY 0.00000 -0.00002 0.00000 0.00002 -0.00005
|
|
57 5PZ 0.00000 0.00002 0.00000 0.00001 -0.00004
|
|
58 6PX 0.00000 0.00000 0.00088 0.00000 0.00000
|
|
59 6PY 0.00004 -0.00032 0.00000 -0.00095 0.00082
|
|
60 6PZ -0.00001 0.00008 0.00000 0.00053 0.00039
|
|
61 7PX 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
62 7PY -0.00005 0.00064 0.00000 0.00004 0.00021
|
|
63 7PZ 0.00002 -0.00032 0.00000 -0.00005 -0.00009
|
|
64 8D 0 0.00000 -0.00003 0.00000 0.00000 -0.00004
|
|
65 8D+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
66 8D-1 -0.00001 0.00001 0.00000 0.00018 -0.00002
|
|
67 8D+2 0.00000 -0.00003 0.00000 0.00012 -0.00005
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00001 -0.00008 0.00000 0.00015 0.00031
|
|
70 9D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
71 9D-1 0.00001 0.00008 0.00000 0.00009 -0.00032
|
|
72 9D+2 0.00002 0.00000 0.00000 0.00030 0.00028
|
|
73 9D-2 0.00000 0.00000 -0.00075 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.00022 0.00037 -0.00021 -0.00028
|
|
75 2S -0.00004 0.00084 0.00373 -0.00215 -0.00124
|
|
76 3S 0.00025 -0.00214 0.00076 -0.00044 -0.00038
|
|
77 4S 0.00001 -0.00001 0.00028 -0.00016 0.00009
|
|
78 5PX 0.00000 -0.00002 0.00000 -0.00004 -0.00005
|
|
79 5PY 0.00000 0.00001 -0.00004 -0.00005 0.00003
|
|
80 5PZ 0.00000 0.00002 0.00001 -0.00001 -0.00004
|
|
81 6PX 0.00003 -0.00028 -0.00049 0.00079 0.00071
|
|
82 6PY -0.00002 0.00016 0.00079 0.00043 -0.00041
|
|
83 6PZ -0.00001 0.00008 0.00046 -0.00026 0.00039
|
|
84 7PX -0.00004 0.00055 0.00010 0.00010 0.00018
|
|
85 7PY 0.00003 -0.00032 0.00010 0.00021 -0.00010
|
|
86 7PZ 0.00002 -0.00032 -0.00004 0.00002 -0.00009
|
|
87 8D 0 0.00000 -0.00003 0.00000 0.00000 -0.00004
|
|
88 8D+1 -0.00001 0.00001 0.00012 -0.00009 -0.00002
|
|
89 8D-1 0.00000 -0.00001 -0.00009 0.00002 0.00001
|
|
90 8D+2 0.00000 0.00002 -0.00005 0.00003 0.00002
|
|
91 8D-2 0.00000 -0.00003 0.00009 -0.00005 -0.00004
|
|
92 9D 0 0.00001 -0.00008 0.00013 -0.00008 0.00031
|
|
93 9D+1 0.00001 0.00007 0.00008 -0.00002 -0.00028
|
|
94 9D-1 0.00000 -0.00004 -0.00002 0.00005 0.00016
|
|
95 9D+2 -0.00001 0.00000 -0.00045 -0.00049 -0.00014
|
|
96 9D-2 0.00001 0.00000 0.00003 -0.00045 0.00024
|
|
97 4 H 1S 0.00000 0.00022 -0.00037 -0.00021 -0.00028
|
|
98 2S -0.00004 0.00084 -0.00373 -0.00215 -0.00124
|
|
99 3S 0.00025 -0.00214 -0.00076 -0.00044 -0.00038
|
|
100 4S 0.00001 -0.00001 -0.00028 -0.00016 0.00009
|
|
101 5PX 0.00000 0.00002 0.00000 0.00004 0.00005
|
|
102 5PY 0.00000 0.00001 0.00004 -0.00005 0.00003
|
|
103 5PZ 0.00000 0.00002 -0.00001 -0.00001 -0.00004
|
|
104 6PX -0.00003 0.00028 -0.00049 -0.00079 -0.00071
|
|
105 6PY -0.00002 0.00016 -0.00079 0.00043 -0.00041
|
|
106 6PZ -0.00001 0.00008 -0.00046 -0.00026 0.00039
|
|
107 7PX 0.00004 -0.00055 0.00010 -0.00010 -0.00018
|
|
108 7PY 0.00003 -0.00032 -0.00010 0.00021 -0.00010
|
|
109 7PZ 0.00002 -0.00032 0.00004 0.00002 -0.00009
|
|
110 8D 0 0.00000 -0.00003 0.00000 0.00000 -0.00004
|
|
111 8D+1 0.00001 -0.00001 0.00012 0.00009 0.00002
|
|
112 8D-1 0.00000 -0.00001 0.00009 0.00002 0.00001
|
|
113 8D+2 0.00000 0.00002 0.00005 0.00003 0.00002
|
|
114 8D-2 0.00000 0.00003 0.00009 0.00005 0.00004
|
|
115 9D 0 0.00001 -0.00008 -0.00013 -0.00008 0.00031
|
|
116 9D+1 -0.00001 -0.00007 0.00008 0.00002 0.00028
|
|
117 9D-1 0.00000 -0.00004 0.00002 0.00005 0.00016
|
|
118 9D+2 -0.00001 0.00000 0.00045 -0.00049 -0.00014
|
|
119 9D-2 -0.00001 0.00000 0.00003 0.00045 -0.00024
|
|
6 7 8 9 10
|
|
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
|
|
Eigenvalues -- -0.85425 -0.51974 -0.51974 -0.38894 0.02923
|
|
1 1 P 1S 0.06247 0.00000 0.00000 0.03011 0.01040
|
|
2 2S -0.23728 0.00000 0.00000 -0.11706 -0.05065
|
|
3 3S 0.48740 0.00000 0.00000 0.25712 0.06538
|
|
4 4S 0.05116 0.00000 0.00000 0.03666 -0.01473
|
|
5 5S 0.20475 0.00000 0.00000 0.29705 2.18974
|
|
6 6S -0.03180 0.00000 0.00000 0.02934 3.64948
|
|
7 7PX 0.00000 -0.16325 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.16325 0.00000 0.00000
|
|
9 7PZ 0.04395 0.00000 0.00000 -0.19039 0.01421
|
|
10 8PX 0.00000 0.36399 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.36399 0.00000 0.00000
|
|
12 8PZ -0.06859 0.00000 0.00000 0.42739 -0.08871
|
|
13 9PX 0.00000 0.09803 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.09803 0.00000 0.00000
|
|
15 9PZ -0.02293 0.00000 0.00000 0.12590 -0.00776
|
|
16 10PX 0.00000 0.19337 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.19337 0.00000 0.00000
|
|
18 10PZ 0.01044 0.00000 0.00000 0.30596 -1.22533
|
|
19 11PX 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
21 11PZ 0.00497 0.00000 0.00000 0.02150 -0.66445
|
|
22 12D 0 -0.00018 0.00000 0.00000 -0.00124 0.00747
|
|
23 12D+1 0.00000 -0.06891 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.06891 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.05173 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.05173 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00285 0.00000 0.00000 -0.00059 -0.00129
|
|
28 13D+1 0.00000 -0.05624 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.05624 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.04297 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.04297 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00120 0.00000 0.00000 -0.00994 0.09796
|
|
33 14D+1 0.00000 -0.02241 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.02241 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.00552 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.00552 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00796 0.00000 0.00000 -0.00763 0.00595
|
|
38 15F+1 0.00000 0.00516 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00516 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.01890 0.00000 0.00000
|
|
41 15F-2 0.00000 0.01890 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00860 0.00000 0.00000 0.00538 -0.00669
|
|
44 16F 0 -0.00179 0.00000 0.00000 -0.00114 0.01978
|
|
45 16F+1 0.00000 0.00484 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00484 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00333 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00333 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00203 0.00000 0.00000 -0.00077 -0.02825
|
|
51 2 H 1S 0.07761 0.00000 0.15627 -0.05528 0.00215
|
|
52 2S 0.12142 0.00000 0.23185 -0.10181 -0.03254
|
|
53 3S 0.04038 0.00000 0.10156 -0.06274 -1.26775
|
|
54 4S 0.00384 0.00000 0.00576 -0.00156 -1.15208
|
|
55 5PX 0.00000 0.00297 0.00000 0.00000 0.00000
|
|
56 5PY -0.00675 0.00000 -0.00711 0.00378 -0.00509
|
|
57 5PZ 0.00372 0.00000 0.00636 0.00154 0.00257
|
|
58 6PX 0.00000 0.00804 0.00000 0.00000 0.00000
|
|
59 6PY -0.01155 0.00000 0.00413 0.00656 0.03342
|
|
60 6PZ 0.00678 0.00000 0.00532 0.00767 -0.01978
|
|
61 7PX 0.00000 -0.01088 0.00000 0.00000 0.00000
|
|
62 7PY 0.00072 0.00000 0.00054 -0.00450 0.34573
|
|
63 7PZ -0.00152 0.00000 -0.00259 -0.00305 -0.11539
|
|
64 8D 0 -0.00054 0.00000 0.00081 0.00131 -0.00008
|
|
65 8D+1 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.00223 0.00000 -0.00110 0.00042 0.00082
|
|
67 8D+2 -0.00201 0.00000 0.00017 0.00151 0.00005
|
|
68 8D-2 0.00000 -0.00160 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00039 0.00000 -0.00048 0.00048 0.00408
|
|
70 9D+1 0.00000 0.00191 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00168 0.00000 0.00289 -0.00155 0.01051
|
|
72 9D+2 0.00148 0.00000 0.00230 -0.00178 0.01752
|
|
73 9D-2 0.00000 0.00169 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.07761 0.13534 -0.07814 -0.05528 0.00215
|
|
75 2S 0.12142 0.20079 -0.11592 -0.10181 -0.03254
|
|
76 3S 0.04038 0.08795 -0.05078 -0.06274 -1.26775
|
|
77 4S 0.00384 0.00499 -0.00288 -0.00156 -1.15208
|
|
78 5PX -0.00585 -0.00459 0.00436 0.00327 -0.00441
|
|
79 5PY 0.00338 0.00436 0.00045 -0.00189 0.00255
|
|
80 5PZ 0.00372 0.00551 -0.00318 0.00154 0.00257
|
|
81 6PX -0.01000 0.00511 0.00169 0.00568 0.02894
|
|
82 6PY 0.00578 0.00169 0.00707 -0.00328 -0.01671
|
|
83 6PZ 0.00678 0.00460 -0.00266 0.00767 -0.01978
|
|
84 7PX 0.00062 -0.00232 -0.00494 -0.00389 0.29941
|
|
85 7PY -0.00036 -0.00494 -0.00803 0.00225 -0.17286
|
|
86 7PZ -0.00152 -0.00224 0.00129 -0.00305 -0.11539
|
|
87 8D 0 -0.00054 0.00070 -0.00040 0.00131 -0.00008
|
|
88 8D+1 -0.00193 -0.00062 0.00084 0.00036 0.00071
|
|
89 8D-1 0.00111 0.00084 0.00035 -0.00021 -0.00041
|
|
90 8D+2 0.00101 -0.00077 -0.00116 -0.00076 -0.00003
|
|
91 8D-2 -0.00174 -0.00027 -0.00077 0.00131 0.00005
|
|
92 9D 0 0.00039 -0.00041 0.00024 0.00048 0.00408
|
|
93 9D+1 0.00145 0.00264 -0.00042 -0.00134 0.00911
|
|
94 9D-1 -0.00084 -0.00042 0.00216 0.00078 -0.00526
|
|
95 9D+2 -0.00074 -0.00026 0.00184 0.00089 -0.00876
|
|
96 9D-2 0.00129 0.00215 -0.00026 -0.00154 0.01517
|
|
97 4 H 1S 0.07761 -0.13534 -0.07814 -0.05528 0.00215
|
|
98 2S 0.12142 -0.20079 -0.11592 -0.10181 -0.03254
|
|
99 3S 0.04038 -0.08795 -0.05078 -0.06274 -1.26775
|
|
100 4S 0.00384 -0.00499 -0.00288 -0.00156 -1.15208
|
|
101 5PX 0.00585 -0.00459 -0.00436 -0.00327 0.00441
|
|
102 5PY 0.00338 -0.00436 0.00045 -0.00189 0.00255
|
|
103 5PZ 0.00372 -0.00551 -0.00318 0.00154 0.00257
|
|
104 6PX 0.01000 0.00511 -0.00169 -0.00568 -0.02894
|
|
105 6PY 0.00578 -0.00169 0.00707 -0.00328 -0.01671
|
|
106 6PZ 0.00678 -0.00460 -0.00266 0.00767 -0.01978
|
|
107 7PX -0.00062 -0.00232 0.00494 0.00389 -0.29941
|
|
108 7PY -0.00036 0.00494 -0.00803 0.00225 -0.17286
|
|
109 7PZ -0.00152 0.00224 0.00129 -0.00305 -0.11539
|
|
110 8D 0 -0.00054 -0.00070 -0.00040 0.00131 -0.00008
|
|
111 8D+1 0.00193 -0.00062 -0.00084 -0.00036 -0.00071
|
|
112 8D-1 0.00111 -0.00084 0.00035 -0.00021 -0.00041
|
|
113 8D+2 0.00101 0.00077 -0.00116 -0.00076 -0.00003
|
|
114 8D-2 0.00174 -0.00027 0.00077 -0.00131 -0.00005
|
|
115 9D 0 0.00039 0.00041 0.00024 0.00048 0.00408
|
|
116 9D+1 -0.00145 0.00264 0.00042 0.00134 -0.00911
|
|
117 9D-1 -0.00084 0.00042 0.00216 0.00078 -0.00526
|
|
118 9D+2 -0.00074 0.00026 0.00184 0.00089 -0.00876
|
|
119 9D-2 -0.00129 0.00215 0.00026 0.00154 -0.01517
|
|
11 12 13 14 15
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.05376 0.05376 0.08179 0.09025 0.09025
|
|
1 1 P 1S 0.00000 0.00000 -0.00594 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02264 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.05548 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.01676 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.48915 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.59208 0.00000 0.00000
|
|
7 7PX 0.02226 0.00000 0.00000 0.00000 0.02445
|
|
8 7PY 0.00000 0.02226 0.00000 0.02445 0.00000
|
|
9 7PZ 0.00000 0.00000 0.04487 0.00000 0.00000
|
|
10 8PX -0.16196 0.00000 0.00000 0.00000 -0.02222
|
|
11 8PY 0.00000 -0.16196 0.00000 -0.02222 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.11325 0.00000 0.00000
|
|
13 9PX -0.01151 0.00000 0.00000 0.00000 -0.01205
|
|
14 9PY 0.00000 -0.01151 0.00000 -0.01205 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.03810 0.00000 0.00000
|
|
16 10PX -1.77303 0.00000 0.00000 0.00000 -0.66858
|
|
17 10PY 0.00000 -1.77303 0.00000 -0.66858 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.01897 0.00000 0.00000
|
|
19 11PX -1.60729 0.00000 0.00000 0.00000 -3.27723
|
|
20 11PY 0.00000 -1.60729 0.00000 -3.27723 0.00000
|
|
21 11PZ 0.00000 0.00000 1.66504 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.12346 0.00000 0.00000
|
|
23 12D+1 0.14254 0.00000 0.00000 0.00000 -0.02231
|
|
24 12D-1 0.00000 0.14254 0.00000 -0.02231 0.00000
|
|
25 12D+2 0.00000 0.11521 0.00000 -0.09773 0.00000
|
|
26 12D-2 0.11521 0.00000 0.00000 0.00000 -0.09773
|
|
27 13D 0 0.00000 0.00000 0.00527 0.00000 0.00000
|
|
28 13D+1 0.00842 0.00000 0.00000 0.00000 -0.03656
|
|
29 13D-1 0.00000 0.00842 0.00000 -0.03656 0.00000
|
|
30 13D+2 0.00000 0.00650 0.00000 -0.02716 0.00000
|
|
31 13D-2 0.00650 0.00000 0.00000 0.00000 -0.02716
|
|
32 14D 0 0.00000 0.00000 -0.66417 0.00000 0.00000
|
|
33 14D+1 0.50569 0.00000 0.00000 0.00000 0.59723
|
|
34 14D-1 0.00000 0.50569 0.00000 0.59723 0.00000
|
|
35 14D+2 0.00000 0.37778 0.00000 -0.03632 0.00000
|
|
36 14D-2 0.37778 0.00000 0.00000 0.00000 -0.03632
|
|
37 15F 0 0.00000 0.00000 0.00683 0.00000 0.00000
|
|
38 15F+1 -0.00432 0.00000 0.00000 0.00000 0.00836
|
|
39 15F-1 0.00000 -0.00432 0.00000 0.00836 0.00000
|
|
40 15F+2 0.00000 -0.01395 0.00000 0.01593 0.00000
|
|
41 15F-2 -0.01395 0.00000 0.00000 0.00000 0.01593
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.00462 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.07618 0.00000 0.00000
|
|
45 16F+1 -0.01509 0.00000 0.00000 0.00000 -0.04681
|
|
46 16F-1 0.00000 -0.01509 0.00000 -0.04681 0.00000
|
|
47 16F+2 0.00000 -0.04851 0.00000 0.01813 0.00000
|
|
48 16F-2 -0.04851 0.00000 0.00000 0.00000 0.01813
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.05986 0.00000 0.00000
|
|
51 2 H 1S 0.00000 -0.01463 0.01622 0.04873 0.00000
|
|
52 2S 0.00000 0.04261 -0.04135 0.06118 0.00000
|
|
53 3S 0.00000 2.56186 -0.20667 0.88277 0.00000
|
|
54 4S 0.00000 4.90469 0.11203 4.18178 0.00000
|
|
55 5PX -0.00004 0.00000 0.00000 0.00000 -0.00169
|
|
56 5PY 0.00000 0.00553 -0.00079 0.00099 0.00000
|
|
57 5PZ 0.00000 -0.00372 0.00063 0.00076 0.00000
|
|
58 6PX -0.00469 0.00000 0.00000 0.00000 0.00082
|
|
59 6PY 0.00000 -0.06398 -0.00206 -0.00406 0.00000
|
|
60 6PZ 0.00000 0.03944 -0.01560 -0.02342 0.00000
|
|
61 7PX 0.02018 0.00000 0.00000 0.00000 0.48180
|
|
62 7PY 0.00000 -0.76308 0.03277 0.30370 0.00000
|
|
63 7PZ 0.00000 0.50711 -0.59458 -0.08316 0.00000
|
|
64 8D 0 0.00000 -0.00017 -0.00049 -0.00075 0.00000
|
|
65 8D+1 -0.00102 0.00000 0.00000 0.00000 0.00025
|
|
66 8D-1 0.00000 -0.00086 -0.00205 0.00087 0.00000
|
|
67 8D+2 0.00000 -0.00091 -0.00012 -0.00106 0.00000
|
|
68 8D-2 -0.00018 0.00000 0.00000 0.00000 0.00158
|
|
69 9D 0 0.00000 -0.00454 -0.02259 0.01302 0.00000
|
|
70 9D+1 -0.00152 0.00000 0.00000 0.00000 0.00638
|
|
71 9D-1 0.00000 -0.04399 0.05245 0.01838 0.00000
|
|
72 9D+2 0.00000 -0.03500 -0.01489 0.03900 0.00000
|
|
73 9D-2 0.00421 0.00000 0.00000 0.00000 -0.05330
|
|
74 3 H 1S -0.01267 0.00731 0.01622 -0.02436 0.04220
|
|
75 2S 0.03690 -0.02131 -0.04135 -0.03059 0.05299
|
|
76 3S 2.21863 -1.28093 -0.20667 -0.44138 0.76450
|
|
77 4S 4.24759 -2.45234 0.11203 -2.09089 3.62152
|
|
78 5PX 0.00414 -0.00241 -0.00068 -0.00116 0.00032
|
|
79 5PY -0.00241 0.00136 0.00039 -0.00102 -0.00116
|
|
80 5PZ -0.00322 0.00186 0.00063 -0.00038 0.00066
|
|
81 6PX -0.04916 0.02568 -0.00179 0.00212 -0.00284
|
|
82 6PY 0.02568 -0.01951 0.00103 -0.00040 0.00212
|
|
83 6PZ 0.03416 -0.01972 -0.01560 0.01171 -0.02028
|
|
84 7PX -0.56726 0.33916 0.02838 0.07712 0.34823
|
|
85 7PY 0.33916 -0.17564 -0.01639 0.43728 0.07712
|
|
86 7PZ 0.43917 -0.25355 -0.59458 0.04158 -0.07202
|
|
87 8D 0 -0.00015 0.00008 -0.00049 0.00038 -0.00065
|
|
88 8D+1 -0.00090 -0.00007 -0.00178 -0.00027 0.00071
|
|
89 8D-1 -0.00007 -0.00098 0.00103 0.00041 -0.00027
|
|
90 8D+2 0.00032 -0.00036 0.00006 0.00092 0.00114
|
|
91 8D-2 -0.00072 0.00032 -0.00010 0.00114 -0.00040
|
|
92 9D 0 -0.00393 0.00227 -0.02259 -0.00651 0.01128
|
|
93 9D+1 -0.03337 0.01839 0.04543 -0.00520 0.01538
|
|
94 9D-1 0.01839 -0.01214 -0.02623 0.00938 -0.00520
|
|
95 9D+2 0.01698 -0.00559 0.00744 -0.03022 -0.03997
|
|
96 9D-2 -0.02519 0.01698 -0.01289 -0.03997 0.01593
|
|
97 4 H 1S 0.01267 0.00731 0.01622 -0.02436 -0.04220
|
|
98 2S -0.03690 -0.02131 -0.04135 -0.03059 -0.05299
|
|
99 3S -2.21863 -1.28093 -0.20667 -0.44138 -0.76450
|
|
100 4S -4.24759 -2.45234 0.11203 -2.09089 -3.62152
|
|
101 5PX 0.00414 0.00241 0.00068 0.00116 0.00032
|
|
102 5PY 0.00241 0.00136 0.00039 -0.00102 0.00116
|
|
103 5PZ 0.00322 0.00186 0.00063 -0.00038 -0.00066
|
|
104 6PX -0.04916 -0.02568 0.00179 -0.00212 -0.00284
|
|
105 6PY -0.02568 -0.01951 0.00103 -0.00040 -0.00212
|
|
106 6PZ -0.03416 -0.01972 -0.01560 0.01171 0.02028
|
|
107 7PX -0.56726 -0.33916 -0.02838 -0.07712 0.34823
|
|
108 7PY -0.33916 -0.17564 -0.01639 0.43728 -0.07712
|
|
109 7PZ -0.43917 -0.25355 -0.59458 0.04158 0.07202
|
|
110 8D 0 0.00015 0.00008 -0.00049 0.00038 0.00065
|
|
111 8D+1 -0.00090 0.00007 0.00178 0.00027 0.00071
|
|
112 8D-1 0.00007 -0.00098 0.00103 0.00041 0.00027
|
|
113 8D+2 -0.00032 -0.00036 0.00006 0.00092 -0.00114
|
|
114 8D-2 -0.00072 -0.00032 0.00010 -0.00114 -0.00040
|
|
115 9D 0 0.00393 0.00227 -0.02259 -0.00651 -0.01128
|
|
116 9D+1 -0.03337 -0.01839 -0.04543 0.00520 0.01538
|
|
117 9D-1 -0.01839 -0.01214 -0.02623 0.00938 0.00520
|
|
118 9D+2 -0.01698 -0.00559 0.00744 -0.03022 0.03997
|
|
119 9D-2 -0.02519 -0.01698 0.01289 0.03997 0.01593
|
|
16 17 18 19 20
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.13761 0.16739 0.16739 0.19981 0.19981
|
|
1 1 P 1S -0.02631 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06447 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.32408 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.12337 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 5.94744 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 8.69140 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.12023 0.00000 0.00000 -0.00493
|
|
8 7PY 0.00000 0.00000 -0.12023 -0.00493 0.00000
|
|
9 7PZ -0.03951 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.11570 0.00000 0.00000 0.02403
|
|
11 8PY 0.00000 0.00000 0.11570 0.02403 0.00000
|
|
12 8PZ -0.07168 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.09499 0.00000 0.00000 0.00341
|
|
14 9PY 0.00000 0.00000 0.09499 0.00341 0.00000
|
|
15 9PZ 0.03233 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -3.72384 0.00000 0.00000 -0.76161
|
|
17 10PY 0.00000 0.00000 -3.72384 -0.76161 0.00000
|
|
18 10PZ -3.39983 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -3.26016 0.00000 0.00000 -0.11705
|
|
20 11PY 0.00000 0.00000 -3.26016 -0.11705 0.00000
|
|
21 11PZ -1.19371 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.01124 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.37100 0.00000 0.00000 0.01791
|
|
24 12D-1 0.00000 0.00000 0.37100 0.01791 0.00000
|
|
25 12D+2 0.00000 0.00000 0.21917 0.16682 0.00000
|
|
26 12D-2 0.00000 0.21917 0.00000 0.00000 0.16682
|
|
27 13D 0 -0.00584 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.04279 0.00000 0.00000 0.05972
|
|
29 13D-1 0.00000 0.00000 0.04279 0.05972 0.00000
|
|
30 13D+2 0.00000 0.00000 0.04605 -0.07854 0.00000
|
|
31 13D-2 0.00000 0.04605 0.00000 0.00000 -0.07854
|
|
32 14D 0 0.14948 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 1.86355 0.00000 0.00000 0.91584
|
|
34 14D-1 0.00000 0.00000 1.86355 0.91584 0.00000
|
|
35 14D+2 0.00000 0.00000 0.94650 -0.70265 0.00000
|
|
36 14D-2 0.00000 0.94650 0.00000 0.00000 -0.70265
|
|
37 15F 0 0.01620 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.00888 0.00000 0.00000 0.00843
|
|
39 15F-1 0.00000 0.00000 -0.00888 0.00843 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.02517 -0.01866 0.00000
|
|
41 15F-2 0.00000 -0.02517 0.00000 0.00000 -0.01866
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.02012 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.07074 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.09990 0.00000 0.00000 -0.06567
|
|
46 16F-1 0.00000 0.00000 -0.09990 -0.06567 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.09907 0.00946 0.00000
|
|
48 16F-2 0.00000 -0.09907 0.00000 0.00000 0.00946
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.08804 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.01226 0.00000 -0.05679 -0.00300 0.00000
|
|
52 2S -0.07548 0.00000 0.02447 0.07924 0.00000
|
|
53 3S -3.71611 0.00000 5.72587 0.91675 0.00000
|
|
54 4S -1.56032 0.00000 4.94029 0.19791 0.00000
|
|
55 5PX 0.00000 0.00428 0.00000 0.00000 -0.00958
|
|
56 5PY -0.00452 0.00000 0.00557 0.00366 0.00000
|
|
57 5PZ 0.00305 0.00000 0.00128 0.00488 0.00000
|
|
58 6PX 0.00000 0.01133 0.00000 0.00000 -0.02106
|
|
59 6PY 0.12399 0.00000 -0.15345 -0.02763 0.00000
|
|
60 6PZ -0.07196 0.00000 0.07406 0.02932 0.00000
|
|
61 7PX 0.00000 0.58271 0.00000 0.00000 0.08833
|
|
62 7PY 1.08704 0.00000 -1.29501 -0.16742 0.00000
|
|
63 7PZ -0.45279 0.00000 1.00952 0.13570 0.00000
|
|
64 8D 0 0.00042 0.00000 -0.00118 0.00310 0.00000
|
|
65 8D+1 0.00000 0.00009 0.00000 0.00000 -0.00094
|
|
66 8D-1 0.00380 0.00000 -0.00418 -0.00039 0.00000
|
|
67 8D+2 0.00232 0.00000 -0.00479 -0.00347 0.00000
|
|
68 8D-2 0.00000 0.00038 0.00000 0.00000 0.00321
|
|
69 9D 0 0.01060 0.00000 0.00797 0.01845 0.00000
|
|
70 9D+1 0.00000 0.00283 0.00000 0.00000 -0.04144
|
|
71 9D-1 0.03744 0.00000 -0.05568 -0.02043 0.00000
|
|
72 9D+2 0.04763 0.00000 -0.02348 0.02969 0.00000
|
|
73 9D-2 0.00000 -0.04977 0.00000 0.00000 0.01845
|
|
74 3 H 1S 0.01226 -0.04918 0.02839 0.00150 -0.00260
|
|
75 2S -0.07548 0.02119 -0.01224 -0.03962 0.06862
|
|
76 3S -3.71611 4.95875 -2.86293 -0.45837 0.79393
|
|
77 4S -1.56032 4.27841 -2.47014 -0.09895 0.17139
|
|
78 5PX -0.00391 0.00525 -0.00056 -0.00573 0.00035
|
|
79 5PY 0.00226 -0.00056 0.00460 -0.00627 -0.00573
|
|
80 5PZ 0.00305 0.00111 -0.00064 -0.00244 0.00423
|
|
81 6PX 0.10738 -0.11226 0.07136 0.00285 -0.02599
|
|
82 6PY -0.06200 0.07136 -0.02986 -0.02270 0.00285
|
|
83 6PZ -0.07196 0.06414 -0.03703 -0.01466 0.02539
|
|
84 7PX 0.94141 -0.82558 0.81308 0.11074 -0.10348
|
|
85 7PY -0.54352 0.81308 0.11328 0.02439 0.11074
|
|
86 7PZ -0.45279 0.87427 -0.50476 -0.06785 0.11752
|
|
87 8D 0 0.00042 -0.00102 0.00059 -0.00155 0.00268
|
|
88 8D+1 0.00329 -0.00311 0.00185 -0.00024 -0.00053
|
|
89 8D-1 -0.00190 0.00185 -0.00098 -0.00080 -0.00024
|
|
90 8D+2 -0.00116 0.00224 -0.00091 0.00154 0.00289
|
|
91 8D-2 0.00201 -0.00349 0.00224 0.00289 -0.00180
|
|
92 9D 0 0.01060 0.00690 -0.00398 -0.00922 0.01597
|
|
93 9D+1 0.03242 -0.04106 0.02534 -0.00910 -0.02568
|
|
94 9D-1 -0.01872 0.02534 -0.01180 -0.03619 -0.00910
|
|
95 9D+2 -0.02381 -0.01138 -0.04320 0.02126 -0.00487
|
|
96 9D-2 0.04124 -0.03005 -0.01138 -0.00487 0.02688
|
|
97 4 H 1S 0.01226 0.04918 0.02839 0.00150 0.00260
|
|
98 2S -0.07548 -0.02119 -0.01224 -0.03962 -0.06862
|
|
99 3S -3.71611 -4.95875 -2.86293 -0.45837 -0.79393
|
|
100 4S -1.56032 -4.27841 -2.47014 -0.09895 -0.17139
|
|
101 5PX 0.00391 0.00525 0.00056 0.00573 0.00035
|
|
102 5PY 0.00226 0.00056 0.00460 -0.00627 0.00573
|
|
103 5PZ 0.00305 -0.00111 -0.00064 -0.00244 -0.00423
|
|
104 6PX -0.10738 -0.11226 -0.07136 -0.00285 -0.02599
|
|
105 6PY -0.06200 -0.07136 -0.02986 -0.02270 -0.00285
|
|
106 6PZ -0.07196 -0.06414 -0.03703 -0.01466 -0.02539
|
|
107 7PX -0.94141 -0.82558 -0.81308 -0.11074 -0.10348
|
|
108 7PY -0.54352 -0.81308 0.11328 0.02439 -0.11074
|
|
109 7PZ -0.45279 -0.87427 -0.50476 -0.06785 -0.11752
|
|
110 8D 0 0.00042 0.00102 0.00059 -0.00155 -0.00268
|
|
111 8D+1 -0.00329 -0.00311 -0.00185 0.00024 -0.00053
|
|
112 8D-1 -0.00190 -0.00185 -0.00098 -0.00080 0.00024
|
|
113 8D+2 -0.00116 -0.00224 -0.00091 0.00154 -0.00289
|
|
114 8D-2 -0.00201 -0.00349 -0.00224 -0.00289 -0.00180
|
|
115 9D 0 0.01060 -0.00690 -0.00398 -0.00922 -0.01597
|
|
116 9D+1 -0.03242 -0.04106 -0.02534 0.00910 -0.02568
|
|
117 9D-1 -0.01872 -0.02534 -0.01180 -0.03619 0.00910
|
|
118 9D+2 -0.02381 0.01138 -0.04320 0.02126 0.00487
|
|
119 9D-2 -0.04124 -0.03005 0.01138 0.00487 0.02688
|
|
21 22 23 24 25
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.20168 0.27599 0.27599 0.29160 0.30810
|
|
1 1 P 1S 0.00105 0.00000 0.00000 0.00475 0.00000
|
|
2 2S -0.01086 0.00000 0.00000 -0.07146 0.00000
|
|
3 3S -0.00896 0.00000 0.00000 -0.08471 0.00000
|
|
4 4S -0.01897 0.00000 0.00000 -0.05388 0.00000
|
|
5 5S 0.09173 0.00000 0.00000 -4.03721 0.00000
|
|
6 6S 0.93647 0.00000 0.00000 4.41213 0.00000
|
|
7 7PX 0.00000 -0.02376 0.00000 0.00000 0.04615
|
|
8 7PY 0.00000 0.00000 -0.02376 0.00000 0.00000
|
|
9 7PZ 0.01092 0.00000 0.00000 0.06923 0.00000
|
|
10 8PX 0.00000 -0.36266 0.00000 0.00000 0.12863
|
|
11 8PY 0.00000 0.00000 -0.36266 0.00000 0.00000
|
|
12 8PZ 0.06549 0.00000 0.00000 0.12163 0.00000
|
|
13 9PX 0.00000 0.02446 0.00000 0.00000 -0.02490
|
|
14 9PY 0.00000 0.00000 0.02446 0.00000 0.00000
|
|
15 9PZ -0.01564 0.00000 0.00000 -0.05816 0.00000
|
|
16 10PX 0.00000 -4.46997 0.00000 0.00000 -2.80291
|
|
17 10PY 0.00000 0.00000 -4.46997 0.00000 0.00000
|
|
18 10PZ -0.44434 0.00000 0.00000 1.02363 0.00000
|
|
19 11PX 0.00000 0.64574 0.00000 0.00000 -1.14071
|
|
20 11PY 0.00000 0.00000 0.64574 0.00000 0.00000
|
|
21 11PZ -0.09417 0.00000 0.00000 -0.80448 0.00000
|
|
22 12D 0 -0.07841 0.00000 0.00000 -0.19807 0.00000
|
|
23 12D+1 0.00000 0.23152 0.00000 0.00000 0.24094
|
|
24 12D-1 0.00000 0.00000 0.23152 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.39573 0.00000 0.00000
|
|
26 12D-2 0.00000 0.39573 0.00000 0.00000 0.54556
|
|
27 13D 0 0.09820 0.00000 0.00000 0.01072 0.00000
|
|
28 13D+1 0.00000 -0.04769 0.00000 0.00000 -0.02136
|
|
29 13D-1 0.00000 0.00000 -0.04769 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.05221 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.05221 0.00000 0.00000 -0.04036
|
|
32 14D 0 1.09419 0.00000 0.00000 -1.39492 0.00000
|
|
33 14D+1 0.00000 -0.03781 0.00000 0.00000 1.66353
|
|
34 14D-1 0.00000 0.00000 -0.03781 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 1.19942 0.00000 0.00000
|
|
36 14D-2 0.00000 1.19942 0.00000 0.00000 3.08630
|
|
37 15F 0 0.00730 0.00000 0.00000 -0.02245 0.00000
|
|
38 15F+1 0.00000 -0.01457 0.00000 0.00000 0.00119
|
|
39 15F-1 0.00000 0.00000 -0.01457 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.03339 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.03339 0.00000 0.00000 0.00191
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00685 0.00000 0.00000 0.02395 0.00000
|
|
44 16F 0 -0.06790 0.00000 0.00000 0.27940 0.00000
|
|
45 16F+1 0.00000 0.10764 0.00000 0.00000 -0.14774
|
|
46 16F-1 0.00000 0.00000 0.10764 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.16125 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.16125 0.00000 0.00000 -0.66168
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.02503 0.00000 0.00000 -0.22352 0.00000
|
|
51 2 H 1S -0.01018 0.00000 0.06519 -0.03476 0.00000
|
|
52 2S -0.03168 0.00000 0.23847 -0.10876 0.00000
|
|
53 3S -0.30964 0.00000 8.09348 -0.40491 0.00000
|
|
54 4S -0.11492 0.00000 1.03928 -0.42321 0.00000
|
|
55 5PX 0.00000 -0.00072 0.00000 0.00000 0.00190
|
|
56 5PY -0.00560 0.00000 0.00436 -0.00537 0.00000
|
|
57 5PZ -0.00641 0.00000 -0.00965 0.00530 0.00000
|
|
58 6PX 0.00000 -0.04804 0.00000 0.00000 -0.10120
|
|
59 6PY 0.00436 0.00000 -0.18212 -0.03368 0.00000
|
|
60 6PZ -0.01831 0.00000 0.17093 -0.04053 0.00000
|
|
61 7PX 0.00000 -1.27911 0.00000 0.00000 -1.63856
|
|
62 7PY 0.00650 0.00000 -3.66295 -1.45996 0.00000
|
|
63 7PZ 0.06642 0.00000 2.08600 -0.08170 0.00000
|
|
64 8D 0 0.00032 0.00000 0.00290 0.00093 0.00000
|
|
65 8D+1 0.00000 -0.00325 0.00000 0.00000 0.00673
|
|
66 8D-1 0.00399 0.00000 -0.00141 0.00153 0.00000
|
|
67 8D+2 -0.00242 0.00000 0.00326 0.00515 0.00000
|
|
68 8D-2 0.00000 -0.00581 0.00000 0.00000 -0.00210
|
|
69 9D 0 -0.03899 0.00000 -0.04644 -0.05269 0.00000
|
|
70 9D+1 0.00000 -0.01512 0.00000 0.00000 -0.18078
|
|
71 9D-1 -0.01882 0.00000 -0.19841 -0.05362 0.00000
|
|
72 9D+2 0.00133 0.00000 -0.20884 -0.15307 0.00000
|
|
73 9D-2 0.00000 0.15038 0.00000 0.00000 0.11480
|
|
74 3 H 1S -0.01018 0.05646 -0.03260 -0.03476 0.01439
|
|
75 2S -0.03168 0.20652 -0.11924 -0.10876 0.55024
|
|
76 3S -0.30964 7.00916 -4.04674 -0.40491 5.03015
|
|
77 4S -0.11492 0.90005 -0.51964 -0.42321 1.11920
|
|
78 5PX -0.00485 0.00309 -0.00220 -0.00465 0.00358
|
|
79 5PY 0.00280 -0.00220 0.00055 0.00269 -0.00097
|
|
80 5PZ -0.00641 -0.00836 0.00483 0.00530 -0.00461
|
|
81 6PX 0.00378 -0.14860 0.05806 -0.02917 -0.10651
|
|
82 6PY -0.00218 0.05806 -0.08156 0.01684 0.00306
|
|
83 6PZ -0.01831 0.14803 -0.08546 -0.04053 0.06288
|
|
84 7PX 0.00563 -3.06699 1.03223 -1.26436 -0.27806
|
|
85 7PY -0.00325 1.03223 -1.87507 0.72998 -0.78548
|
|
86 7PZ 0.06642 1.80653 -1.04300 -0.08170 0.00474
|
|
87 8D 0 0.00032 0.00251 -0.00145 0.00093 -0.00024
|
|
88 8D+1 0.00345 -0.00187 -0.00080 0.00133 -0.00416
|
|
89 8D-1 -0.00199 -0.00080 -0.00279 -0.00077 0.00629
|
|
90 8D+2 0.00121 -0.00392 -0.00354 -0.00257 0.00044
|
|
91 8D-2 -0.00209 0.00099 -0.00392 0.00446 -0.00286
|
|
92 9D 0 -0.03899 -0.04022 0.02322 -0.05269 0.03097
|
|
93 9D+1 -0.01630 -0.15259 0.07937 -0.04644 0.06221
|
|
94 9D-1 0.00941 0.07937 -0.06094 0.02681 -0.14029
|
|
95 9D+2 -0.00067 0.15555 0.06057 0.07654 0.01433
|
|
96 9D-2 0.00115 -0.11904 0.15555 -0.13256 0.08997
|
|
97 4 H 1S -0.01018 -0.05646 -0.03260 -0.03476 -0.01439
|
|
98 2S -0.03168 -0.20652 -0.11924 -0.10876 -0.55024
|
|
99 3S -0.30964 -7.00916 -4.04674 -0.40491 -5.03015
|
|
100 4S -0.11492 -0.90005 -0.51964 -0.42321 -1.11920
|
|
101 5PX 0.00485 0.00309 0.00220 0.00465 0.00358
|
|
102 5PY 0.00280 0.00220 0.00055 0.00269 0.00097
|
|
103 5PZ -0.00641 0.00836 0.00483 0.00530 0.00461
|
|
104 6PX -0.00378 -0.14860 -0.05806 0.02917 -0.10651
|
|
105 6PY -0.00218 -0.05806 -0.08156 0.01684 -0.00306
|
|
106 6PZ -0.01831 -0.14803 -0.08546 -0.04053 -0.06288
|
|
107 7PX -0.00563 -3.06699 -1.03223 1.26436 -0.27806
|
|
108 7PY -0.00325 -1.03223 -1.87507 0.72998 0.78548
|
|
109 7PZ 0.06642 -1.80653 -1.04300 -0.08170 -0.00474
|
|
110 8D 0 0.00032 -0.00251 -0.00145 0.00093 0.00024
|
|
111 8D+1 -0.00345 -0.00187 0.00080 -0.00133 -0.00416
|
|
112 8D-1 -0.00199 0.00080 -0.00279 -0.00077 -0.00629
|
|
113 8D+2 0.00121 0.00392 -0.00354 -0.00257 -0.00044
|
|
114 8D-2 0.00209 0.00099 0.00392 -0.00446 -0.00286
|
|
115 9D 0 -0.03899 0.04022 0.02322 -0.05269 -0.03097
|
|
116 9D+1 0.01630 -0.15259 -0.07937 0.04644 0.06221
|
|
117 9D-1 0.00941 -0.07937 -0.06094 0.02681 0.14029
|
|
118 9D+2 -0.00067 -0.15555 0.06057 0.07654 -0.01433
|
|
119 9D-2 -0.00115 -0.11904 -0.15555 0.13256 0.08997
|
|
26 27 28 29 30
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 0.30810 0.32460 0.32659 0.32659 0.33287
|
|
1 1 P 1S 0.00000 0.00821 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.02251 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.09796 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.00095 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.45552 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -2.49296 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.02110 0.00000 0.00000
|
|
8 7PY 0.04615 0.00000 0.00000 0.02110 0.00000
|
|
9 7PZ 0.00000 -0.09408 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.03392 0.00000 0.00000
|
|
11 8PY 0.12863 0.00000 0.00000 -0.03392 0.00000
|
|
12 8PZ 0.00000 0.11598 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.00839 0.00000 0.00000
|
|
14 9PY -0.02490 0.00000 0.00000 -0.00839 0.00000
|
|
15 9PZ 0.00000 0.07133 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -2.87675 0.00000 0.00000
|
|
17 10PY -2.80291 0.00000 0.00000 -2.87675 0.00000
|
|
18 10PZ 0.00000 2.93579 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.63903 0.00000 0.00000
|
|
20 11PY -1.14071 0.00000 0.00000 -0.63903 0.00000
|
|
21 11PZ 0.00000 1.65110 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.60400 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.57193 0.00000 0.00000
|
|
24 12D-1 0.24094 0.00000 0.00000 0.57193 0.00000
|
|
25 12D+2 0.54556 0.00000 0.00000 -0.28106 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.28106 0.00000 0.00000
|
|
27 13D 0 0.00000 0.04744 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.04429 0.00000 0.00000
|
|
29 13D-1 -0.02136 0.00000 0.00000 -0.04429 0.00000
|
|
30 13D+2 -0.04036 0.00000 0.00000 0.02055 0.00000
|
|
31 13D-2 0.00000 0.00000 0.02055 0.00000 0.00000
|
|
32 14D 0 0.00000 -3.33269 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 2.81163 0.00000 0.00000
|
|
34 14D-1 1.66353 0.00000 0.00000 2.81163 0.00000
|
|
35 14D+2 3.08630 0.00000 0.00000 -1.50005 0.00000
|
|
36 14D-2 0.00000 0.00000 -1.50005 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00357 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00649 0.00000 0.00000
|
|
39 15F-1 0.00119 0.00000 0.00000 0.00649 0.00000
|
|
40 15F+2 0.00191 0.00000 0.00000 -0.01418 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.01418 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.00570
|
|
43 15F-3 0.00000 -0.01002 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.35534 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.63648 0.00000 0.00000
|
|
46 16F-1 -0.14774 0.00000 0.00000 -0.63648 0.00000
|
|
47 16F+2 -0.66168 0.00000 0.00000 0.12839 0.00000
|
|
48 16F-2 0.00000 0.00000 0.12839 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.41924
|
|
50 16F-3 0.00000 -0.24655 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.01662 -0.00866 0.00000 0.00744 0.00000
|
|
52 2S 0.63536 -0.19258 0.00000 0.24997 0.00000
|
|
53 3S 5.80831 -0.65479 0.00000 3.64681 0.00000
|
|
54 4S 1.29234 0.24009 0.00000 0.80151 0.00000
|
|
55 5PX 0.00000 0.00000 -0.01070 0.00000 0.00196
|
|
56 5PY 0.00414 0.00468 0.00000 0.00647 0.00000
|
|
57 5PZ -0.00532 0.00244 0.00000 0.00054 0.00000
|
|
58 6PX 0.00000 0.00000 0.14243 0.00000 0.02771
|
|
59 6PY -0.10827 -0.02498 0.00000 -0.15992 0.00000
|
|
60 6PZ 0.07261 -0.10817 0.00000 -0.05782 0.00000
|
|
61 7PX 0.00000 0.00000 1.77595 0.00000 2.03299
|
|
62 7PY 0.17544 -0.38903 0.00000 -1.99131 0.00000
|
|
63 7PZ 0.00548 -2.79504 0.00000 -2.02301 0.00000
|
|
64 8D 0 -0.00028 0.00187 0.00000 0.01048 0.00000
|
|
65 8D+1 0.00000 0.00000 -0.00193 0.00000 -0.00631
|
|
66 8D-1 -0.00779 -0.00553 0.00000 -0.00698 0.00000
|
|
67 8D+2 -0.00311 0.00362 0.00000 0.00087 0.00000
|
|
68 8D-2 0.00000 0.00000 -0.00180 0.00000 0.01446
|
|
69 9D 0 0.03576 -0.12756 0.00000 -0.28720 0.00000
|
|
70 9D+1 0.00000 0.00000 0.03161 0.00000 0.13477
|
|
71 9D-1 0.14321 0.21956 0.00000 0.12952 0.00000
|
|
72 9D+2 0.08170 -0.09922 0.00000 -0.09499 0.00000
|
|
73 9D-2 0.00000 0.00000 -0.17473 0.00000 -0.23961
|
|
74 3 H 1S -0.00831 -0.00866 0.00645 -0.00372 0.00000
|
|
75 2S -0.31768 -0.19258 0.21648 -0.12499 0.00000
|
|
76 3S -2.90416 -0.65479 3.15823 -1.82341 0.00000
|
|
77 4S -0.64617 0.24009 0.69412 -0.40075 0.00000
|
|
78 5PX -0.00097 0.00405 0.00218 -0.00743 -0.00098
|
|
79 5PY 0.00246 -0.00234 -0.00743 -0.00641 -0.00169
|
|
80 5PZ 0.00266 0.00244 0.00046 -0.00027 0.00000
|
|
81 6PX 0.00306 -0.02164 -0.08433 0.13092 -0.01386
|
|
82 6PY -0.10297 0.01249 0.13092 0.06684 -0.02400
|
|
83 6PZ -0.03630 -0.10817 -0.05007 0.02891 0.00000
|
|
84 7PX -0.78548 -0.33691 -1.04950 1.63127 -1.01649
|
|
85 7PY -1.18506 0.19451 1.63127 0.83413 -1.76062
|
|
86 7PZ -0.00274 -2.79504 -1.75198 1.01151 0.00000
|
|
87 8D 0 0.00014 0.00187 0.00908 -0.00524 0.00000
|
|
88 8D+1 0.00629 -0.00479 -0.00571 0.00218 0.00315
|
|
89 8D-1 0.00310 0.00276 0.00218 -0.00319 0.00546
|
|
90 8D+2 -0.00236 -0.00181 -0.00116 -0.00113 -0.01252
|
|
91 8D-2 0.00044 0.00313 0.00020 -0.00116 -0.00723
|
|
92 9D 0 -0.01788 -0.12756 -0.24873 0.14360 0.00000
|
|
93 9D+1 -0.14029 0.19015 0.10504 -0.04240 -0.06738
|
|
94 9D-1 -0.09978 -0.10978 -0.04240 0.05608 -0.11671
|
|
95 9D+2 0.10652 0.04961 -0.03453 -0.15479 0.20751
|
|
96 9D-2 0.01433 -0.08593 -0.11493 -0.03453 0.11980
|
|
97 4 H 1S -0.00831 -0.00866 -0.00645 -0.00372 0.00000
|
|
98 2S -0.31768 -0.19258 -0.21648 -0.12499 0.00000
|
|
99 3S -2.90416 -0.65479 -3.15823 -1.82341 0.00000
|
|
100 4S -0.64617 0.24009 -0.69412 -0.40075 0.00000
|
|
101 5PX 0.00097 -0.00405 0.00218 0.00743 -0.00098
|
|
102 5PY 0.00246 -0.00234 0.00743 -0.00641 0.00169
|
|
103 5PZ 0.00266 0.00244 -0.00046 -0.00027 0.00000
|
|
104 6PX -0.00306 0.02164 -0.08433 -0.13092 -0.01386
|
|
105 6PY -0.10297 0.01249 -0.13092 0.06684 0.02400
|
|
106 6PZ -0.03630 -0.10817 0.05007 0.02891 0.00000
|
|
107 7PX 0.78548 0.33691 -1.04950 -1.63127 -1.01649
|
|
108 7PY -1.18506 0.19451 -1.63127 0.83413 1.76062
|
|
109 7PZ -0.00274 -2.79504 1.75198 1.01151 0.00000
|
|
110 8D 0 0.00014 0.00187 -0.00908 -0.00524 0.00000
|
|
111 8D+1 -0.00629 0.00479 -0.00571 -0.00218 0.00315
|
|
112 8D-1 0.00310 0.00276 -0.00218 -0.00319 -0.00546
|
|
113 8D+2 -0.00236 -0.00181 0.00116 -0.00113 0.01252
|
|
114 8D-2 -0.00044 -0.00313 0.00020 0.00116 -0.00723
|
|
115 9D 0 -0.01788 -0.12756 0.24873 0.14360 0.00000
|
|
116 9D+1 0.14029 -0.19015 0.10504 0.04240 -0.06738
|
|
117 9D-1 -0.09978 -0.10978 0.04240 0.05608 0.11671
|
|
118 9D+2 0.10652 0.04961 0.03453 -0.15479 -0.20751
|
|
119 9D-2 -0.01433 0.08593 -0.11493 0.03453 0.11980
|
|
31 32 33 34 35
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.38021 0.38021 0.38367 0.56725 0.56725
|
|
1 1 P 1S 0.00000 0.00000 0.03475 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.18111 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.21157 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.12974 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 20.15334 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 8.76680 0.00000 0.00000
|
|
7 7PX -0.11143 0.00000 0.00000 -0.01784 0.00000
|
|
8 7PY 0.00000 0.11143 0.00000 0.00000 -0.01784
|
|
9 7PZ 0.00000 0.00000 0.03116 0.00000 0.00000
|
|
10 8PX 0.52689 0.00000 0.00000 0.37531 0.00000
|
|
11 8PY 0.00000 -0.52689 0.00000 0.00000 0.37531
|
|
12 8PZ 0.00000 0.00000 -0.72904 0.00000 0.00000
|
|
13 9PX 0.06978 0.00000 0.00000 0.00996 0.00000
|
|
14 9PY 0.00000 -0.06978 0.00000 0.00000 0.00996
|
|
15 9PZ 0.00000 0.00000 -0.00423 0.00000 0.00000
|
|
16 10PX 11.92253 0.00000 0.00000 -0.75334 0.00000
|
|
17 10PY 0.00000 -11.92253 0.00000 0.00000 -0.75334
|
|
18 10PZ 0.00000 0.00000 -8.76485 0.00000 0.00000
|
|
19 11PX 3.30570 0.00000 0.00000 0.10705 0.00000
|
|
20 11PY 0.00000 -3.30570 0.00000 0.00000 0.10705
|
|
21 11PZ 0.00000 0.00000 -0.78670 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.09551 0.00000 0.00000
|
|
23 12D+1 -0.59172 0.00000 0.00000 -0.64812 0.00000
|
|
24 12D-1 0.00000 0.59172 0.00000 0.00000 -0.64812
|
|
25 12D+2 0.00000 0.16647 0.00000 0.00000 1.30248
|
|
26 12D-2 -0.16647 0.00000 0.00000 1.30248 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.01141 0.00000 0.00000
|
|
28 13D+1 0.06409 0.00000 0.00000 -0.10311 0.00000
|
|
29 13D-1 0.00000 -0.06409 0.00000 0.00000 -0.10311
|
|
30 13D+2 0.00000 -0.02363 0.00000 0.00000 0.05818
|
|
31 13D-2 0.02363 0.00000 0.00000 0.05818 0.00000
|
|
32 14D 0 0.00000 0.00000 0.56444 0.00000 0.00000
|
|
33 14D+1 -4.07988 0.00000 0.00000 0.64150 0.00000
|
|
34 14D-1 0.00000 4.07988 0.00000 0.00000 0.64150
|
|
35 14D+2 0.00000 1.16094 0.00000 0.00000 -0.06121
|
|
36 14D-2 -1.16094 0.00000 0.00000 -0.06121 0.00000
|
|
37 15F 0 0.00000 0.00000 0.05112 0.00000 0.00000
|
|
38 15F+1 0.00196 0.00000 0.00000 0.04185 0.00000
|
|
39 15F-1 0.00000 -0.00196 0.00000 0.00000 0.04185
|
|
40 15F+2 0.00000 -0.02310 0.00000 0.00000 -0.06582
|
|
41 15F-2 0.02310 0.00000 0.00000 -0.06582 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.05561 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.03439 0.00000 0.00000
|
|
45 16F+1 0.08090 0.00000 0.00000 0.01707 0.00000
|
|
46 16F-1 0.00000 -0.08090 0.00000 0.00000 0.01707
|
|
47 16F+2 0.00000 0.00896 0.00000 0.00000 -0.24342
|
|
48 16F-2 -0.00896 0.00000 0.00000 -0.24342 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.06349 0.00000 0.00000
|
|
51 2 H 1S 0.00000 0.04181 -0.01922 0.00000 -0.01267
|
|
52 2S 0.00000 0.38580 -0.27150 0.00000 0.52173
|
|
53 3S 0.00000 13.52527 -9.27166 0.00000 -0.38752
|
|
54 4S 0.00000 3.97582 -1.17298 0.00000 -0.28723
|
|
55 5PX 0.00353 0.00000 0.00000 0.00490 0.00000
|
|
56 5PY 0.00000 0.01744 -0.02516 0.00000 -0.01085
|
|
57 5PZ 0.00000 -0.00651 0.01281 0.00000 -0.00099
|
|
58 6PX -0.04480 0.00000 0.00000 0.00722 0.00000
|
|
59 6PY 0.00000 -0.24386 0.26135 0.00000 -0.04916
|
|
60 6PZ 0.00000 0.09665 -0.14995 0.00000 0.03127
|
|
61 7PX -2.70874 0.00000 0.00000 -0.23158 0.00000
|
|
62 7PY 0.00000 -1.77152 3.04019 0.00000 0.99975
|
|
63 7PZ 0.00000 2.76093 -1.25029 0.00000 0.15096
|
|
64 8D 0 0.00000 -0.00982 -0.00074 0.00000 0.00172
|
|
65 8D+1 0.00574 0.00000 0.00000 -0.00032 0.00000
|
|
66 8D-1 0.00000 0.00285 0.00513 0.00000 -0.00015
|
|
67 8D+2 0.00000 -0.00911 0.00183 0.00000 -0.00923
|
|
68 8D-2 -0.00859 0.00000 0.00000 0.00750 0.00000
|
|
69 9D 0 0.00000 0.11912 0.04489 0.00000 0.15420
|
|
70 9D+1 -0.07470 0.00000 0.00000 -0.18023 0.00000
|
|
71 9D-1 0.00000 -0.14580 0.16035 0.00000 -0.00801
|
|
72 9D+2 0.00000 0.04710 0.17868 0.00000 0.22187
|
|
73 9D-2 0.24004 0.00000 0.00000 0.11985 0.00000
|
|
74 3 H 1S -0.03621 -0.02091 -0.01922 -0.01097 0.00634
|
|
75 2S -0.33411 -0.19290 -0.27150 0.45183 -0.26087
|
|
76 3S -11.71323 -6.76263 -9.27166 -0.33561 0.19376
|
|
77 4S -3.44316 -1.98791 -1.17298 -0.24875 0.14362
|
|
78 5PX -0.01219 -0.00908 -0.02179 -0.00692 0.00682
|
|
79 5PY 0.00908 0.00171 0.01258 0.00682 0.00096
|
|
80 5PZ 0.00563 0.00325 0.01281 -0.00085 0.00049
|
|
81 6PX 0.17169 0.12499 0.22633 -0.03506 0.02441
|
|
82 6PY -0.12499 -0.02736 -0.13067 0.02441 -0.00688
|
|
83 6PZ -0.08370 -0.04833 -0.14995 0.02708 -0.01563
|
|
84 7PX 0.65146 1.94001 2.63288 0.69192 -0.53318
|
|
85 7PY -1.94001 1.58868 -1.52009 -0.53318 0.07625
|
|
86 7PZ -2.39104 -1.38047 -1.25029 0.13073 -0.07548
|
|
87 8D 0 0.00851 0.00491 -0.00074 0.00149 -0.00086
|
|
88 8D+1 -0.00070 -0.00372 0.00444 -0.00019 -0.00008
|
|
89 8D-1 0.00372 -0.00359 -0.00256 -0.00008 -0.00028
|
|
90 8D+2 -0.00766 0.00416 -0.00092 0.00725 0.00332
|
|
91 8D-2 0.00469 0.00766 0.00159 -0.00505 0.00725
|
|
92 9D 0 -0.10316 -0.05956 0.04489 0.13354 -0.07710
|
|
93 9D+1 0.09067 0.09548 0.13887 -0.05106 -0.07457
|
|
94 9D-1 -0.09548 0.01958 -0.08017 -0.07457 -0.13717
|
|
95 9D+2 0.12434 -0.16825 -0.08934 -0.04418 0.14535
|
|
96 9D-2 0.02468 -0.12434 0.15474 0.19636 -0.04418
|
|
97 4 H 1S 0.03621 -0.02091 -0.01922 0.01097 0.00634
|
|
98 2S 0.33411 -0.19290 -0.27150 -0.45183 -0.26087
|
|
99 3S 11.71323 -6.76263 -9.27166 0.33561 0.19376
|
|
100 4S 3.44316 -1.98791 -1.17298 0.24875 0.14362
|
|
101 5PX -0.01219 0.00908 0.02179 -0.00692 -0.00682
|
|
102 5PY -0.00908 0.00171 0.01258 -0.00682 0.00096
|
|
103 5PZ -0.00563 0.00325 0.01281 0.00085 0.00049
|
|
104 6PX 0.17169 -0.12499 -0.22633 -0.03506 -0.02441
|
|
105 6PY 0.12499 -0.02736 -0.13067 -0.02441 -0.00688
|
|
106 6PZ 0.08370 -0.04833 -0.14995 -0.02708 -0.01563
|
|
107 7PX 0.65146 -1.94001 -2.63288 0.69192 0.53318
|
|
108 7PY 1.94001 1.58868 -1.52009 0.53318 0.07625
|
|
109 7PZ 2.39104 -1.38047 -1.25029 -0.13073 -0.07548
|
|
110 8D 0 -0.00851 0.00491 -0.00074 -0.00149 -0.00086
|
|
111 8D+1 -0.00070 0.00372 -0.00444 -0.00019 0.00008
|
|
112 8D-1 -0.00372 -0.00359 -0.00256 0.00008 -0.00028
|
|
113 8D+2 0.00766 0.00416 -0.00092 -0.00725 0.00332
|
|
114 8D-2 0.00469 -0.00766 -0.00159 -0.00505 -0.00725
|
|
115 9D 0 0.10316 -0.05956 0.04489 -0.13354 -0.07710
|
|
116 9D+1 0.09067 -0.09548 -0.13887 -0.05106 0.07457
|
|
117 9D-1 0.09548 0.01958 -0.08017 0.07457 -0.13717
|
|
118 9D+2 -0.12434 -0.16825 -0.08934 0.04418 0.14535
|
|
119 9D-2 0.02468 0.12434 -0.15474 0.19636 0.04418
|
|
36 37 38 39 40
|
|
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.56873 0.60142 0.60142 0.63142 0.65789
|
|
1 1 P 1S -0.00118 0.00000 0.00000 -0.00963 -0.01438
|
|
2 2S -0.04355 0.00000 0.00000 0.08380 -0.04389
|
|
3 3S -0.13284 0.00000 0.00000 0.01453 -0.37480
|
|
4 4S -0.12700 0.00000 0.00000 0.01833 -0.19318
|
|
5 5S 2.01150 0.00000 0.00000 5.42696 4.39624
|
|
6 6S 2.37385 0.00000 0.00000 -1.20395 3.79052
|
|
7 7PX 0.00000 0.05601 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.05601 0.00000 0.00000
|
|
9 7PZ -0.03123 0.00000 0.00000 0.06140 -0.04372
|
|
10 8PX 0.00000 -1.38013 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -1.38013 0.00000 0.00000
|
|
12 8PZ 0.46165 0.00000 0.00000 -1.00360 0.13626
|
|
13 9PX 0.00000 -0.02682 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.02682 0.00000 0.00000
|
|
15 9PZ 0.00166 0.00000 0.00000 -0.01042 0.04939
|
|
16 10PX 0.00000 0.21468 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.21468 0.00000 0.00000
|
|
18 10PZ -1.31198 0.00000 0.00000 3.95951 -0.10987
|
|
19 11PX 0.00000 0.19150 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.19150 0.00000 0.00000
|
|
21 11PZ -0.12881 0.00000 0.00000 0.38421 -0.34658
|
|
22 12D 0 -1.25042 0.00000 0.00000 -0.79611 -0.27835
|
|
23 12D+1 0.00000 -0.17874 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.17874 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.73199 0.00000 0.00000
|
|
26 12D-2 0.00000 0.73199 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.11394 0.00000 0.00000 0.03624 0.05751
|
|
28 13D+1 0.00000 0.13520 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.13520 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.10979 0.00000 0.00000
|
|
31 13D-2 0.00000 0.10979 0.00000 0.00000 0.00000
|
|
32 14D 0 0.42562 0.00000 0.00000 -2.21242 -1.75689
|
|
33 14D+1 0.00000 -1.30643 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -1.30643 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.56843 0.00000 0.00000
|
|
36 14D-2 0.00000 0.56843 0.00000 0.00000 0.00000
|
|
37 15F 0 0.04442 0.00000 0.00000 -0.01081 0.06131
|
|
38 15F+1 0.00000 0.00433 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00433 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.05664 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.05664 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.04867 0.00000 0.00000 -0.09416 0.00195
|
|
44 16F 0 0.14794 0.00000 0.00000 0.58075 0.31659
|
|
45 16F+1 0.00000 0.17841 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.17841 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.06818 0.00000 0.00000
|
|
48 16F-2 0.00000 0.06818 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.30400 0.00000 0.00000 0.23115 -1.04348
|
|
51 2 H 1S 0.03443 0.00000 -0.00676 0.02235 0.08545
|
|
52 2S -0.08616 0.00000 -1.16893 0.42184 0.21193
|
|
53 3S -1.55101 0.00000 7.72365 -1.34666 -2.97696
|
|
54 4S -0.23655 0.00000 0.79025 0.06634 -0.39418
|
|
55 5PX 0.00000 0.01671 0.00000 0.00000 0.00000
|
|
56 5PY -0.00384 0.00000 0.03381 0.00316 -0.00350
|
|
57 5PZ 0.00487 0.00000 -0.02070 0.01856 0.01974
|
|
58 6PX 0.00000 -0.12500 0.00000 0.00000 0.00000
|
|
59 6PY 0.11164 0.00000 -0.16762 -0.01513 0.09077
|
|
60 6PZ -0.02586 0.00000 0.14273 -0.18760 -0.21422
|
|
61 7PX 0.00000 -2.26372 0.00000 0.00000 0.00000
|
|
62 7PY -0.11793 0.00000 -4.24891 0.00964 -0.35219
|
|
63 7PZ -0.30555 0.00000 1.91024 -2.25096 -1.21105
|
|
64 8D 0 0.00258 0.00000 0.01138 0.00583 0.00218
|
|
65 8D+1 0.00000 0.00197 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00860 0.00000 -0.00786 0.00279 0.00098
|
|
67 8D+2 -0.00087 0.00000 0.00072 0.00181 0.00905
|
|
68 8D-2 0.00000 -0.00832 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.16435 0.00000 -0.11834 -0.20572 -0.12193
|
|
70 9D+1 0.00000 -0.07830 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.03137 0.00000 -0.37974 0.24770 0.03142
|
|
72 9D+2 -0.06516 0.00000 -0.36031 -0.05238 -0.18105
|
|
73 9D-2 0.00000 0.35707 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.03443 -0.00586 0.00338 0.02235 0.08545
|
|
75 2S -0.08616 -1.01232 0.58446 0.42184 0.21193
|
|
76 3S -1.55101 6.68887 -3.86182 -1.34666 -2.97696
|
|
77 4S -0.23655 0.68437 -0.39512 0.06634 -0.39418
|
|
78 5PX -0.00332 0.02953 -0.00740 0.00274 -0.00303
|
|
79 5PY 0.00192 -0.00740 0.02099 -0.00158 0.00175
|
|
80 5PZ 0.00487 -0.01792 0.01035 0.01856 0.01974
|
|
81 6PX 0.09668 -0.15697 0.01846 -0.01310 0.07861
|
|
82 6PY -0.05582 0.01846 -0.13565 0.00757 -0.04538
|
|
83 6PZ -0.02586 0.12361 -0.07137 -0.18760 -0.21422
|
|
84 7PX -0.10213 -3.75261 0.85961 0.00834 -0.30500
|
|
85 7PY 0.05896 0.85961 -2.76002 -0.00482 0.17609
|
|
86 7PZ -0.30555 1.65432 -0.95512 -2.25096 -1.21105
|
|
87 8D 0 0.00258 0.00985 -0.00569 0.00583 0.00218
|
|
88 8D+1 0.00745 -0.00540 0.00425 0.00241 0.00085
|
|
89 8D-1 -0.00430 0.00425 -0.00049 -0.00139 -0.00049
|
|
90 8D+2 0.00043 -0.00391 -0.00606 -0.00091 -0.00452
|
|
91 8D-2 -0.00075 -0.00154 -0.00391 0.00157 0.00783
|
|
92 9D 0 -0.16435 -0.10249 0.05917 -0.20572 -0.12193
|
|
93 9D+1 -0.02717 -0.30438 0.13053 0.21451 0.02721
|
|
94 9D-1 0.01569 0.13053 -0.15366 -0.12385 -0.01571
|
|
95 9D+2 0.03258 0.31064 0.17773 0.02619 0.09052
|
|
96 9D-2 -0.05643 -0.18097 0.31064 -0.04537 -0.15679
|
|
97 4 H 1S 0.03443 0.00586 0.00338 0.02235 0.08545
|
|
98 2S -0.08616 1.01232 0.58446 0.42184 0.21193
|
|
99 3S -1.55101 -6.68887 -3.86182 -1.34666 -2.97696
|
|
100 4S -0.23655 -0.68437 -0.39512 0.06634 -0.39418
|
|
101 5PX 0.00332 0.02953 0.00740 -0.00274 0.00303
|
|
102 5PY 0.00192 0.00740 0.02099 -0.00158 0.00175
|
|
103 5PZ 0.00487 0.01792 0.01035 0.01856 0.01974
|
|
104 6PX -0.09668 -0.15697 -0.01846 0.01310 -0.07861
|
|
105 6PY -0.05582 -0.01846 -0.13565 0.00757 -0.04538
|
|
106 6PZ -0.02586 -0.12361 -0.07137 -0.18760 -0.21422
|
|
107 7PX 0.10213 -3.75261 -0.85961 -0.00834 0.30500
|
|
108 7PY 0.05896 -0.85961 -2.76002 -0.00482 0.17609
|
|
109 7PZ -0.30555 -1.65432 -0.95512 -2.25096 -1.21105
|
|
110 8D 0 0.00258 -0.00985 -0.00569 0.00583 0.00218
|
|
111 8D+1 -0.00745 -0.00540 -0.00425 -0.00241 -0.00085
|
|
112 8D-1 -0.00430 -0.00425 -0.00049 -0.00139 -0.00049
|
|
113 8D+2 0.00043 0.00391 -0.00606 -0.00091 -0.00452
|
|
114 8D-2 0.00075 -0.00154 0.00391 -0.00157 -0.00783
|
|
115 9D 0 -0.16435 0.10249 0.05917 -0.20572 -0.12193
|
|
116 9D+1 0.02717 -0.30438 -0.13053 -0.21451 -0.02721
|
|
117 9D-1 0.01569 -0.13053 -0.15366 -0.12385 -0.01571
|
|
118 9D+2 0.03258 -0.31064 0.17773 0.02619 0.09052
|
|
119 9D-2 0.05643 -0.18097 -0.31064 0.04537 0.15679
|
|
41 42 43 44 45
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 0.66653 0.72992 0.72992 0.74858 0.76544
|
|
1 1 P 1S 0.00173 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.09733 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.19674 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.12238 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -2.59638 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 3.89827 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00469 0.00000 -0.11483
|
|
8 7PY 0.00000 0.00469 0.00000 0.00000 0.00000
|
|
9 7PZ -0.07948 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.39167 0.00000 0.03767
|
|
11 8PY 0.00000 0.39167 0.00000 0.00000 0.00000
|
|
12 8PZ 0.98740 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.02761 0.00000 0.12273
|
|
14 9PY 0.00000 0.02761 0.00000 0.00000 0.00000
|
|
15 9PZ 0.04226 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -1.94846 0.00000 -13.79635
|
|
17 10PY 0.00000 -1.94846 0.00000 0.00000 0.00000
|
|
18 10PZ -3.89610 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.54761 0.00000 -1.20202
|
|
20 11PY 0.00000 -0.54761 0.00000 0.00000 0.00000
|
|
21 11PZ -0.75775 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.62676 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.27377 0.00000 1.40862
|
|
24 12D-1 0.00000 0.27377 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.61896 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.61896 0.00000 1.57108
|
|
27 13D 0 0.02605 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.10739 0.00000 0.09398
|
|
29 13D-1 0.00000 -0.10739 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.12212 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.12212 0.00000 0.01723
|
|
32 14D 0 1.14075 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 1.35270 0.00000 2.40337
|
|
34 14D-1 0.00000 1.35270 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 1.94780 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 1.94780 0.00000 2.89410
|
|
37 15F 0 -0.09455 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00685 0.00000 -0.07317
|
|
39 15F-1 0.00000 0.00685 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.02109 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.02109 0.00000 -0.15578
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.02614 0.00000
|
|
43 15F-3 -0.01556 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.92344 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.75365 0.00000 0.86022
|
|
46 16F-1 0.00000 -0.75365 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -1.63077 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 -1.63077 0.00000 -0.79913
|
|
49 16F+3 0.00000 0.00000 0.00000 1.62635 0.00000
|
|
50 16F-3 0.11527 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.03597 -0.06705 0.00000 0.00000 0.00000
|
|
52 2S -0.24110 0.74186 0.00000 0.00000 0.00000
|
|
53 3S -0.66958 4.58477 0.00000 0.00000 0.00000
|
|
54 4S -0.36319 0.61631 0.00000 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.02406 -0.02425 0.00676
|
|
56 5PY -0.00478 0.00359 0.00000 0.00000 0.00000
|
|
57 5PZ -0.00362 0.01165 0.00000 0.00000 0.00000
|
|
58 6PX 0.00000 0.00000 -0.19195 0.11702 -0.08904
|
|
59 6PY 0.04943 -0.18844 0.00000 0.00000 0.00000
|
|
60 6PZ 0.02767 0.06275 0.00000 0.00000 0.00000
|
|
61 7PX 0.00000 0.00000 -1.38056 1.64524 0.05296
|
|
62 7PY -0.17635 -0.30602 0.00000 0.00000 0.00000
|
|
63 7PZ 1.49507 -0.63914 0.00000 0.00000 0.00000
|
|
64 8D 0 -0.00050 0.01010 0.00000 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00952 -0.00715 0.00084
|
|
66 8D-1 -0.00001 -0.00808 0.00000 0.00000 0.00000
|
|
67 8D+2 -0.00237 0.00321 0.00000 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 -0.00794 0.02063 0.00610
|
|
69 9D 0 0.11858 -0.10709 0.00000 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 -0.34039 0.19687 -0.17219
|
|
71 9D-1 -0.20758 0.35642 0.00000 0.00000 0.00000
|
|
72 9D+2 -0.06129 0.11082 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.22412 -0.34441 0.03061
|
|
74 3 H 1S 0.03597 0.03353 -0.05807 0.00000 -0.08327
|
|
75 2S -0.24110 -0.37093 0.64247 0.00000 0.62489
|
|
76 3S -0.66958 -2.29239 3.97053 0.00000 15.44726
|
|
77 4S -0.36319 -0.30815 0.53374 0.00000 1.52460
|
|
78 5PX -0.00414 0.00886 0.00870 0.01213 0.01213
|
|
79 5PY 0.00239 0.01894 0.00886 0.02100 -0.00310
|
|
80 5PZ -0.00362 -0.00582 0.01009 0.00000 -0.03502
|
|
81 6PX 0.04281 -0.00152 -0.18932 -0.05851 -0.40750
|
|
82 6PY -0.02471 -0.19108 -0.00152 -0.10134 0.18386
|
|
83 6PZ 0.02767 -0.03138 0.05435 0.00000 0.47562
|
|
84 7PX -0.15273 -0.46529 -0.57465 -0.82262 -1.98538
|
|
85 7PY 0.08818 -1.11193 -0.46529 -1.42482 1.17683
|
|
86 7PZ 1.49507 0.31957 -0.55351 0.00000 3.41046
|
|
87 8D 0 -0.00050 -0.00505 0.00875 0.00000 -0.01406
|
|
88 8D+1 -0.00001 0.00762 -0.00368 0.00358 -0.01123
|
|
89 8D-1 0.00000 0.00512 0.00762 0.00620 0.00697
|
|
90 8D+2 0.00118 -0.00516 -0.00483 -0.01787 0.01306
|
|
91 8D-2 -0.00205 -0.00483 0.00042 -0.01032 -0.01651
|
|
92 9D 0 0.11858 0.05355 -0.09275 0.00000 0.27400
|
|
93 9D+1 -0.17977 -0.30173 0.18221 -0.09843 -0.24217
|
|
94 9D-1 0.10379 -0.16619 -0.30173 -0.17049 0.04041
|
|
95 9D+2 0.03065 0.19579 0.04906 0.29827 -0.00021
|
|
96 9D-2 -0.05308 0.04906 0.13914 0.17221 0.03097
|
|
97 4 H 1S 0.03597 0.03353 0.05807 0.00000 0.08327
|
|
98 2S -0.24110 -0.37093 -0.64247 0.00000 -0.62489
|
|
99 3S -0.66958 -2.29239 -3.97053 0.00000 -15.44726
|
|
100 4S -0.36319 -0.30815 -0.53374 0.00000 -1.52460
|
|
101 5PX 0.00414 -0.00886 0.00870 0.01213 0.01213
|
|
102 5PY 0.00239 0.01894 -0.00886 -0.02100 0.00310
|
|
103 5PZ -0.00362 -0.00582 -0.01009 0.00000 0.03502
|
|
104 6PX -0.04281 0.00152 -0.18932 -0.05851 -0.40750
|
|
105 6PY -0.02471 -0.19108 0.00152 0.10134 -0.18386
|
|
106 6PZ 0.02767 -0.03138 -0.05435 0.00000 -0.47562
|
|
107 7PX 0.15273 0.46529 -0.57465 -0.82262 -1.98538
|
|
108 7PY 0.08818 -1.11193 0.46529 1.42482 -1.17683
|
|
109 7PZ 1.49507 0.31957 0.55351 0.00000 -3.41046
|
|
110 8D 0 -0.00050 -0.00505 -0.00875 0.00000 0.01406
|
|
111 8D+1 0.00001 -0.00762 -0.00368 0.00358 -0.01123
|
|
112 8D-1 0.00000 0.00512 -0.00762 -0.00620 -0.00697
|
|
113 8D+2 0.00118 -0.00516 0.00483 0.01787 -0.01306
|
|
114 8D-2 0.00205 0.00483 0.00042 -0.01032 -0.01651
|
|
115 9D 0 0.11858 0.05355 0.09275 0.00000 -0.27400
|
|
116 9D+1 0.17977 0.30173 0.18221 -0.09843 -0.24217
|
|
117 9D-1 0.10379 -0.16619 0.30173 0.17049 -0.04041
|
|
118 9D+2 0.03065 0.19579 -0.04906 -0.29827 0.00021
|
|
119 9D-2 0.05308 -0.04906 0.13914 0.17221 0.03097
|
|
46 47 48 49 50
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.76544 0.78328 0.78328 0.86002 0.93218
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.03920 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.07177 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.58805 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.30671 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 15.93102 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 4.77488 0.00000
|
|
7 7PX 0.00000 -0.10603 0.00000 0.00000 -0.01657
|
|
8 7PY -0.11483 0.00000 -0.10603 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.14967 0.00000
|
|
10 8PX 0.00000 0.03416 0.00000 0.00000 0.40010
|
|
11 8PY 0.03767 0.00000 0.03416 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.48889 0.00000
|
|
13 9PX 0.00000 0.11653 0.00000 0.00000 0.04463
|
|
14 9PY 0.12273 0.00000 0.11653 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.17180 0.00000
|
|
16 10PX 0.00000 -13.42889 0.00000 0.00000 -0.23864
|
|
17 10PY -13.79635 0.00000 -13.42889 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -8.19463 0.00000
|
|
19 11PX 0.00000 -1.22656 0.00000 0.00000 -0.44654
|
|
20 11PY -1.20202 0.00000 -1.22656 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.76079 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.77547 0.00000
|
|
23 12D+1 0.00000 2.12233 0.00000 0.00000 0.13719
|
|
24 12D-1 1.40862 0.00000 2.12233 0.00000 0.00000
|
|
25 12D+2 1.57108 0.00000 0.35444 0.00000 0.00000
|
|
26 12D-2 0.00000 0.35444 0.00000 0.00000 -0.87563
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.05166 0.00000
|
|
28 13D+1 0.00000 0.02517 0.00000 0.00000 -0.12601
|
|
29 13D-1 0.09398 0.00000 0.02517 0.00000 0.00000
|
|
30 13D+2 0.01723 0.00000 0.10363 0.00000 0.00000
|
|
31 13D-2 0.00000 0.10363 0.00000 0.00000 -0.02369
|
|
32 14D 0 0.00000 0.00000 0.00000 1.69937 0.00000
|
|
33 14D+1 0.00000 4.22825 0.00000 0.00000 0.69599
|
|
34 14D-1 2.40337 0.00000 4.22825 0.00000 0.00000
|
|
35 14D+2 2.89410 0.00000 0.09093 0.00000 0.00000
|
|
36 14D-2 0.00000 0.09093 0.00000 0.00000 -0.60130
|
|
37 15F 0 0.00000 0.00000 0.00000 0.12069 0.00000
|
|
38 15F+1 0.00000 -0.06898 0.00000 0.00000 -0.04809
|
|
39 15F-1 -0.07317 0.00000 -0.06898 0.00000 0.00000
|
|
40 15F+2 -0.15578 0.00000 -0.12749 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.12749 0.00000 0.00000 0.00769
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 -0.13916 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.70558 0.00000
|
|
45 16F+1 0.00000 -1.45552 0.00000 0.00000 -0.42919
|
|
46 16F-1 0.86022 0.00000 -1.45552 0.00000 0.00000
|
|
47 16F+2 -0.79913 0.00000 0.23268 0.00000 0.00000
|
|
48 16F-2 0.00000 0.23268 0.00000 0.00000 1.17963
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 1.11982 0.00000
|
|
51 2 H 1S -0.09615 0.00000 -0.08214 0.07013 0.00000
|
|
52 2S 0.72156 0.00000 0.76764 0.62970 0.00000
|
|
53 3S 17.83696 0.00000 16.24845 -7.13173 0.00000
|
|
54 4S 1.76046 0.00000 1.70288 -0.54154 0.00000
|
|
55 5PX 0.00000 -0.03137 0.00000 0.00000 -0.02561
|
|
56 5PY 0.01393 0.00000 0.04144 -0.03754 0.00000
|
|
57 5PZ -0.04044 0.00000 0.00440 -0.00103 0.00000
|
|
58 6PX 0.00000 0.30974 0.00000 0.00000 0.28001
|
|
59 6PY -0.51365 0.00000 -0.67291 0.58614 0.00000
|
|
60 6PZ 0.54919 0.00000 0.20066 -0.12902 0.00000
|
|
61 7PX 0.00000 2.40738 0.00000 0.00000 1.18505
|
|
62 7PY -2.66482 0.00000 -4.08159 2.64977 0.00000
|
|
63 7PZ 3.93806 0.00000 0.88799 0.13483 0.00000
|
|
64 8D 0 -0.01624 0.00000 0.00420 -0.00459 0.00000
|
|
65 8D+1 0.00000 -0.01086 0.00000 0.00000 0.02746
|
|
66 8D-1 -0.01525 0.00000 -0.02421 0.01833 0.00000
|
|
67 8D+2 -0.02405 0.00000 -0.00952 0.01566 0.00000
|
|
68 8D-2 0.00000 -0.00240 0.00000 0.00000 0.01621
|
|
69 9D 0 0.31639 0.00000 -0.38160 0.30664 0.00000
|
|
70 9D+1 0.00000 0.14223 0.00000 0.00000 -0.39252
|
|
71 9D-1 -0.26550 0.00000 0.02843 0.10915 0.00000
|
|
72 9D+2 0.03109 0.00000 -0.31038 0.27770 0.00000
|
|
73 9D-2 0.00000 -0.36915 0.00000 0.00000 -0.68882
|
|
74 3 H 1S 0.04808 -0.07114 0.04107 0.07013 0.00542
|
|
75 2S -0.36078 0.66479 -0.38382 0.62970 -0.89163
|
|
76 3S -8.91848 14.07157 -8.12423 -7.13173 -0.86634
|
|
77 4S -0.88023 1.47474 -0.85144 -0.54154 0.09990
|
|
78 5PX -0.00310 0.02324 -0.03153 -0.03251 -0.00722
|
|
79 5PY 0.00855 -0.03153 -0.01317 0.01877 -0.01062
|
|
80 5PZ 0.02022 0.00381 -0.00220 -0.00103 0.01103
|
|
81 6PX 0.18386 -0.42725 0.42550 0.50762 -0.00785
|
|
82 6PY -0.19519 0.42550 0.06408 -0.29307 0.16620
|
|
83 6PZ -0.27460 0.17378 -0.10033 -0.12902 -0.08932
|
|
84 7PX 1.17683 -2.45935 2.80980 2.29477 0.79854
|
|
85 7PY -0.62649 2.80980 0.78514 -1.32489 0.22315
|
|
86 7PZ -1.96903 0.76903 -0.44400 0.13483 -0.58216
|
|
87 8D 0 0.00812 0.00364 -0.00210 -0.00459 -0.00250
|
|
88 8D+1 0.00697 -0.02087 0.00578 0.01587 -0.00235
|
|
89 8D-1 -0.00318 0.00578 -0.01420 -0.00916 0.01721
|
|
90 8D+2 -0.00143 0.00308 -0.00418 -0.00783 0.01258
|
|
91 8D-2 0.01306 -0.00774 0.00308 0.01356 -0.00557
|
|
92 9D 0 -0.15819 -0.33047 0.19080 0.30664 -0.13063
|
|
93 9D+1 0.04041 0.05688 0.04928 0.09453 0.25597
|
|
94 9D-1 -0.19551 0.04928 0.11378 -0.05457 -0.37441
|
|
95 9D+2 0.03073 -0.02545 -0.35445 -0.13885 -0.41809
|
|
96 9D-2 -0.00021 -0.32507 -0.02545 0.24050 0.03534
|
|
97 4 H 1S 0.04808 0.07114 0.04107 0.07013 -0.00542
|
|
98 2S -0.36078 -0.66479 -0.38382 0.62970 0.89163
|
|
99 3S -8.91848 -14.07157 -8.12423 -7.13173 0.86634
|
|
100 4S -0.88023 -1.47474 -0.85144 -0.54154 -0.09990
|
|
101 5PX 0.00310 0.02324 0.03153 0.03251 -0.00722
|
|
102 5PY 0.00855 0.03153 -0.01317 0.01877 0.01062
|
|
103 5PZ 0.02022 -0.00381 -0.00220 -0.00103 -0.01103
|
|
104 6PX -0.18386 -0.42725 -0.42550 -0.50762 -0.00785
|
|
105 6PY -0.19519 -0.42550 0.06408 -0.29307 -0.16620
|
|
106 6PZ -0.27460 -0.17378 -0.10033 -0.12902 0.08932
|
|
107 7PX -1.17683 -2.45935 -2.80980 -2.29477 0.79854
|
|
108 7PY -0.62649 -2.80980 0.78514 -1.32489 -0.22315
|
|
109 7PZ -1.96903 -0.76903 -0.44400 0.13483 0.58216
|
|
110 8D 0 0.00812 -0.00364 -0.00210 -0.00459 0.00250
|
|
111 8D+1 -0.00697 -0.02087 -0.00578 -0.01587 -0.00235
|
|
112 8D-1 -0.00318 -0.00578 -0.01420 -0.00916 -0.01721
|
|
113 8D+2 -0.00143 -0.00308 -0.00418 -0.00783 -0.01258
|
|
114 8D-2 -0.01306 -0.00774 -0.00308 -0.01356 -0.00557
|
|
115 9D 0 -0.15819 0.33047 0.19080 0.30664 0.13063
|
|
116 9D+1 -0.04041 0.05688 -0.04928 -0.09453 0.25597
|
|
117 9D-1 -0.19551 -0.04928 0.11378 -0.05457 0.37441
|
|
118 9D+2 0.03073 0.02545 -0.35445 -0.13885 0.41809
|
|
119 9D-2 0.00021 -0.32507 0.02545 -0.24050 0.03534
|
|
51 52 53 54 55
|
|
(E)--V (A1)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.93218 0.96696 0.97676 1.00552 1.00552
|
|
1 1 P 1S 0.00000 -0.03324 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.13615 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.34594 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.25115 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 22.50522 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 3.07928 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.04993 0.00000
|
|
8 7PY -0.01657 0.00000 0.00000 0.00000 0.04993
|
|
9 7PZ 0.00000 -0.05926 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.04467 0.00000
|
|
11 8PY 0.40010 0.00000 0.00000 0.00000 0.04467
|
|
12 8PZ 0.00000 -1.22945 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.06764 0.00000
|
|
14 9PY 0.04463 0.00000 0.00000 0.00000 -0.06764
|
|
15 9PZ 0.00000 0.05482 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 4.01134 0.00000
|
|
17 10PY -0.23864 0.00000 0.00000 0.00000 4.01134
|
|
18 10PZ 0.00000 -5.23373 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.92624 0.00000
|
|
20 11PY -0.44654 0.00000 0.00000 0.00000 0.92624
|
|
21 11PZ 0.00000 0.16713 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.43874 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.61307 0.00000
|
|
24 12D-1 0.13719 0.00000 0.00000 0.00000 0.61307
|
|
25 12D+2 -0.87563 0.00000 0.00000 0.00000 -0.20117
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.20117 0.00000
|
|
27 13D 0 0.00000 0.01350 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.01324 0.00000
|
|
29 13D-1 -0.12601 0.00000 0.00000 0.00000 0.01324
|
|
30 13D+2 -0.02369 0.00000 0.00000 0.00000 0.05578
|
|
31 13D-2 0.00000 0.00000 0.00000 0.05578 0.00000
|
|
32 14D 0 0.00000 -0.90823 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.94111 0.00000
|
|
34 14D-1 0.69599 0.00000 0.00000 0.00000 -0.94111
|
|
35 14D+2 -0.60130 0.00000 0.00000 0.00000 -0.43802
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.43802 0.00000
|
|
37 15F 0 0.00000 0.08586 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.15749 0.00000
|
|
39 15F-1 -0.04809 0.00000 0.00000 0.00000 -0.15749
|
|
40 15F+2 0.00769 0.00000 0.00000 0.00000 -0.03409
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.03409 0.00000
|
|
42 15F+3 0.00000 0.00000 0.19748 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.09608 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.51948 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.09570 0.00000
|
|
46 16F-1 -0.42919 0.00000 0.00000 0.00000 0.09570
|
|
47 16F+2 1.17963 0.00000 0.00000 0.00000 -0.14147
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.14147 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.29365 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.93600 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00626 0.04814 0.00000 0.00000 0.00541
|
|
52 2S -1.02956 -0.88356 0.00000 0.00000 0.65852
|
|
53 3S -1.00036 -7.87981 0.00000 0.00000 -3.71200
|
|
54 4S 0.11536 -0.40715 0.00000 0.00000 -0.88061
|
|
55 5PX 0.00000 0.00000 0.00593 -0.00360 0.00000
|
|
56 5PY -0.00109 -0.01762 0.00000 0.00000 -0.00114
|
|
57 5PZ 0.01273 0.02469 0.00000 0.00000 -0.00273
|
|
58 6PX 0.00000 0.00000 -0.25757 0.14819 0.00000
|
|
59 6PY -0.10381 0.31619 0.00000 0.00000 0.11000
|
|
60 6PZ -0.10314 -0.33949 0.00000 0.00000 0.17485
|
|
61 7PX 0.00000 0.00000 1.06209 -0.99191 0.00000
|
|
62 7PY 0.66971 2.24651 0.00000 0.00000 -0.32703
|
|
63 7PZ -0.67222 -2.28474 0.00000 0.00000 -1.50060
|
|
64 8D 0 -0.00289 0.00297 0.00000 0.00000 0.04537
|
|
65 8D+1 0.00000 0.00000 -0.02351 0.01625 0.00000
|
|
66 8D-1 -0.01229 -0.00114 0.00000 0.00000 -0.00376
|
|
67 8D+2 -0.01284 -0.00647 0.00000 0.00000 -0.00161
|
|
68 8D-2 0.00000 0.00000 0.02783 -0.00829 0.00000
|
|
69 9D 0 -0.15084 -0.13369 0.00000 0.00000 -1.17884
|
|
70 9D+1 0.00000 0.00000 0.50834 -0.26206 0.00000
|
|
71 9D-1 0.47213 0.68225 0.00000 0.00000 0.11222
|
|
72 9D+2 0.27673 0.51638 0.00000 0.00000 -0.27046
|
|
73 9D-2 0.00000 0.00000 -0.76394 0.16062 0.00000
|
|
74 3 H 1S -0.00313 0.04814 0.00000 0.00468 -0.00270
|
|
75 2S 0.51478 -0.88356 0.00000 0.57029 -0.32926
|
|
76 3S 0.50018 -7.87981 0.00000 -3.21468 1.85600
|
|
77 4S -0.05768 -0.40715 0.00000 -0.76263 0.44031
|
|
78 5PX -0.01062 -0.01526 -0.00296 -0.00176 -0.00107
|
|
79 5PY -0.01948 0.00881 -0.00513 -0.00107 -0.00299
|
|
80 5PZ -0.00637 0.02469 0.00000 -0.00236 0.00136
|
|
81 6PX 0.16620 0.27382 0.12878 0.11955 0.01654
|
|
82 6PY 0.18406 -0.15809 0.22306 0.01654 0.13865
|
|
83 6PZ 0.05157 -0.33949 0.00000 0.15143 -0.08743
|
|
84 7PX 0.22315 1.94554 -0.53104 -0.49325 -0.28790
|
|
85 7PY 1.05621 -1.12326 -0.91979 -0.28790 -0.82569
|
|
86 7PZ 0.33611 -2.28474 0.00000 -1.29956 0.75030
|
|
87 8D 0 0.00145 0.00297 0.00000 0.03929 -0.02269
|
|
88 8D+1 0.01721 -0.00098 0.01175 0.00125 0.00866
|
|
89 8D-1 0.01752 0.00057 0.02036 0.00866 0.01125
|
|
90 8D+2 0.00895 0.00323 -0.02410 -0.00289 -0.00662
|
|
91 8D-2 0.01258 -0.00560 -0.01391 -0.00328 -0.00289
|
|
92 9D 0 0.07542 -0.13369 0.00000 -1.02091 0.58942
|
|
93 9D+1 -0.37441 0.59084 -0.25417 0.01865 -0.16207
|
|
94 9D-1 -0.17636 -0.34112 -0.44023 -0.16207 -0.16849
|
|
95 9D+2 -0.44743 -0.25819 0.66159 0.18666 0.05285
|
|
96 9D-2 -0.41809 0.44720 0.38197 -0.16269 0.18666
|
|
97 4 H 1S -0.00313 0.04814 0.00000 -0.00468 -0.00270
|
|
98 2S 0.51478 -0.88356 0.00000 -0.57029 -0.32926
|
|
99 3S 0.50018 -7.87981 0.00000 3.21468 1.85600
|
|
100 4S -0.05768 -0.40715 0.00000 0.76263 0.44031
|
|
101 5PX 0.01062 0.01526 -0.00296 -0.00176 0.00107
|
|
102 5PY -0.01948 0.00881 0.00513 0.00107 -0.00299
|
|
103 5PZ -0.00637 0.02469 0.00000 0.00236 0.00136
|
|
104 6PX -0.16620 -0.27382 0.12878 0.11955 -0.01654
|
|
105 6PY 0.18406 -0.15809 -0.22306 -0.01654 0.13865
|
|
106 6PZ 0.05157 -0.33949 0.00000 -0.15143 -0.08743
|
|
107 7PX -0.22315 -1.94554 -0.53104 -0.49325 0.28790
|
|
108 7PY 1.05621 -1.12326 0.91979 0.28790 -0.82569
|
|
109 7PZ 0.33611 -2.28474 0.00000 1.29956 0.75030
|
|
110 8D 0 0.00145 0.00297 0.00000 -0.03929 -0.02269
|
|
111 8D+1 -0.01721 0.00098 0.01175 0.00125 -0.00866
|
|
112 8D-1 0.01752 0.00057 -0.02036 -0.00866 0.01125
|
|
113 8D+2 0.00895 0.00323 0.02410 0.00289 -0.00662
|
|
114 8D-2 -0.01258 0.00560 -0.01391 -0.00328 0.00289
|
|
115 9D 0 0.07542 -0.13369 0.00000 1.02091 0.58942
|
|
116 9D+1 0.37441 -0.59084 -0.25417 0.01865 0.16207
|
|
117 9D-1 -0.17636 -0.34112 0.44023 0.16207 -0.16849
|
|
118 9D+2 -0.44743 -0.25819 -0.66159 -0.18666 0.05285
|
|
119 9D-2 0.41809 -0.44720 0.38197 -0.16269 -0.18666
|
|
56 57 58 59 60
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.02776 1.02776 1.03371 1.14926 1.14926
|
|
1 1 P 1S 0.00000 0.00000 -0.00602 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02366 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.17769 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.12575 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.22512 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.61422 0.00000 0.00000
|
|
7 7PX 0.04983 0.00000 0.00000 0.00676 0.00000
|
|
8 7PY 0.00000 0.04983 0.00000 0.00000 0.00676
|
|
9 7PZ 0.00000 0.00000 0.03993 0.00000 0.00000
|
|
10 8PX 0.30907 0.00000 0.00000 0.77732 0.00000
|
|
11 8PY 0.00000 0.30907 0.00000 0.00000 0.77732
|
|
12 8PZ 0.00000 0.00000 0.44581 0.00000 0.00000
|
|
13 9PX -0.06898 0.00000 0.00000 -0.03052 0.00000
|
|
14 9PY 0.00000 -0.06898 0.00000 0.00000 -0.03052
|
|
15 9PZ 0.00000 0.00000 -0.07726 0.00000 0.00000
|
|
16 10PX 3.99042 0.00000 0.00000 0.66551 0.00000
|
|
17 10PY 0.00000 3.99042 0.00000 0.00000 0.66551
|
|
18 10PZ 0.00000 0.00000 1.78177 0.00000 0.00000
|
|
19 11PX 0.89608 0.00000 0.00000 0.23901 0.00000
|
|
20 11PY 0.00000 0.89608 0.00000 0.00000 0.23901
|
|
21 11PZ 0.00000 0.00000 0.45265 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -1.69709 0.00000 0.00000
|
|
23 12D+1 -0.37731 0.00000 0.00000 -0.86241 0.00000
|
|
24 12D-1 0.00000 -0.37731 0.00000 0.00000 -0.86241
|
|
25 12D+2 0.00000 1.01108 0.00000 0.00000 1.29488
|
|
26 12D-2 1.01108 0.00000 0.00000 1.29488 0.00000
|
|
27 13D 0 0.00000 0.00000 0.09106 0.00000 0.00000
|
|
28 13D+1 0.03190 0.00000 0.00000 0.14377 0.00000
|
|
29 13D-1 0.00000 0.03190 0.00000 0.00000 0.14377
|
|
30 13D+2 0.00000 -0.03768 0.00000 0.00000 -0.22739
|
|
31 13D-2 -0.03768 0.00000 0.00000 -0.22739 0.00000
|
|
32 14D 0 0.00000 0.00000 -1.50853 0.00000 0.00000
|
|
33 14D+1 -1.31193 0.00000 0.00000 -0.24066 0.00000
|
|
34 14D-1 0.00000 -1.31193 0.00000 0.00000 -0.24066
|
|
35 14D+2 0.00000 0.15449 0.00000 0.00000 0.14855
|
|
36 14D-2 0.15449 0.00000 0.00000 0.14855 0.00000
|
|
37 15F 0 0.00000 0.00000 0.05588 0.00000 0.00000
|
|
38 15F+1 -0.00795 0.00000 0.00000 0.09870 0.00000
|
|
39 15F-1 0.00000 -0.00795 0.00000 0.00000 0.09870
|
|
40 15F+2 0.00000 -0.12388 0.00000 0.00000 -0.14757
|
|
41 15F-2 -0.12388 0.00000 0.00000 -0.14757 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.15067 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 1.38520 0.00000 0.00000
|
|
45 16F+1 -0.05961 0.00000 0.00000 0.00982 0.00000
|
|
46 16F-1 0.00000 -0.05961 0.00000 0.00000 0.00982
|
|
47 16F+2 0.00000 0.06698 0.00000 0.00000 0.30126
|
|
48 16F-2 0.06698 0.00000 0.00000 0.30126 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.84954 0.00000 0.00000
|
|
51 2 H 1S 0.00000 0.01094 0.00071 0.00000 0.01436
|
|
52 2S 0.00000 0.36563 -0.28468 0.00000 -0.31704
|
|
53 3S 0.00000 -3.44406 -0.65410 0.00000 0.63041
|
|
54 4S 0.00000 -0.91583 0.07235 0.00000 -0.21578
|
|
55 5PX 0.00196 0.00000 0.00000 0.00147 0.00000
|
|
56 5PY 0.00000 -0.00511 0.00055 0.00000 -0.00126
|
|
57 5PZ 0.00000 -0.00291 0.00644 0.00000 -0.00597
|
|
58 6PX 0.04976 0.00000 0.00000 -0.10383 0.00000
|
|
59 6PY 0.00000 0.04934 0.07135 0.00000 -0.00143
|
|
60 6PZ 0.00000 0.14710 -0.09326 0.00000 0.19775
|
|
61 7PX -1.61443 0.00000 0.00000 -1.26667 0.00000
|
|
62 7PY 0.00000 0.28199 -0.41818 0.00000 0.05246
|
|
63 7PZ 0.00000 -0.69560 -1.41075 0.00000 0.54486
|
|
64 8D 0 0.00000 -0.01831 -0.01211 0.00000 0.01177
|
|
65 8D+1 0.01771 0.00000 0.00000 0.01846 0.00000
|
|
66 8D-1 0.00000 -0.03693 -0.01278 0.00000 0.00947
|
|
67 8D+2 0.00000 0.03322 0.03194 0.00000 -0.03453
|
|
68 8D-2 -0.01040 0.00000 0.00000 -0.01818 0.00000
|
|
69 9D 0 0.00000 0.36098 -0.00480 0.00000 0.23430
|
|
70 9D+1 -0.60755 0.00000 0.00000 -0.79209 0.00000
|
|
71 9D-1 0.00000 0.57132 0.72204 0.00000 -0.36842
|
|
72 9D+2 0.00000 -0.66949 -0.90802 0.00000 0.75330
|
|
73 9D-2 0.61230 0.00000 0.00000 1.08644 0.00000
|
|
74 3 H 1S 0.00947 -0.00547 0.00071 0.01244 -0.00718
|
|
75 2S 0.31665 -0.18282 -0.28468 -0.27457 0.15852
|
|
76 3S -2.98265 1.72203 -0.65410 0.54595 -0.31520
|
|
77 4S -0.79313 0.45791 0.07235 -0.18687 0.10789
|
|
78 5PX -0.00334 0.00306 0.00048 -0.00058 0.00118
|
|
79 5PY 0.00306 0.00019 -0.00028 0.00118 0.00079
|
|
80 5PZ -0.00252 0.00146 0.00644 -0.00517 0.00299
|
|
81 6PX 0.04945 0.00018 0.06179 -0.02703 -0.04434
|
|
82 6PY 0.00018 0.04966 -0.03568 -0.04434 -0.07823
|
|
83 6PZ 0.12739 -0.07355 -0.09326 0.17126 -0.09888
|
|
84 7PX -0.19211 -0.82117 -0.36216 -0.27732 -0.57120
|
|
85 7PY -0.82117 -1.14032 0.20909 -0.57120 -0.93689
|
|
86 7PZ -0.60241 0.34780 -1.41075 0.47186 -0.27243
|
|
87 8D 0 -0.01586 0.00916 -0.01211 0.01019 -0.00588
|
|
88 8D+1 -0.02327 0.02366 -0.01107 0.01172 0.00390
|
|
89 8D-1 0.02366 0.00405 0.00639 0.00390 0.01622
|
|
90 8D+2 -0.01889 0.00050 -0.01597 0.00708 -0.02227
|
|
91 8D-2 0.02231 -0.01889 0.02766 -0.03045 0.00708
|
|
92 9D 0 0.31261 -0.18049 -0.00480 0.20291 -0.11715
|
|
93 9D+1 0.27660 -0.51046 0.62531 -0.47434 -0.18346
|
|
94 9D-1 -0.51046 -0.31283 -0.36102 -0.18346 -0.68617
|
|
95 9D+2 0.55503 0.29185 0.45401 0.14426 1.00316
|
|
96 9D-2 -0.34904 0.55503 -0.78637 0.83659 0.14426
|
|
97 4 H 1S -0.00947 -0.00547 0.00071 -0.01244 -0.00718
|
|
98 2S -0.31665 -0.18282 -0.28468 0.27457 0.15852
|
|
99 3S 2.98265 1.72203 -0.65410 -0.54595 -0.31520
|
|
100 4S 0.79313 0.45791 0.07235 0.18687 0.10789
|
|
101 5PX -0.00334 -0.00306 -0.00048 -0.00058 -0.00118
|
|
102 5PY -0.00306 0.00019 -0.00028 -0.00118 0.00079
|
|
103 5PZ 0.00252 0.00146 0.00644 0.00517 0.00299
|
|
104 6PX 0.04945 -0.00018 -0.06179 -0.02703 0.04434
|
|
105 6PY -0.00018 0.04966 -0.03568 0.04434 -0.07823
|
|
106 6PZ -0.12739 -0.07355 -0.09326 -0.17126 -0.09888
|
|
107 7PX -0.19211 0.82117 0.36216 -0.27732 0.57120
|
|
108 7PY 0.82117 -1.14032 0.20909 0.57120 -0.93689
|
|
109 7PZ 0.60241 0.34780 -1.41075 -0.47186 -0.27243
|
|
110 8D 0 0.01586 0.00916 -0.01211 -0.01019 -0.00588
|
|
111 8D+1 -0.02327 -0.02366 0.01107 0.01172 -0.00390
|
|
112 8D-1 -0.02366 0.00405 0.00639 -0.00390 0.01622
|
|
113 8D+2 0.01889 0.00050 -0.01597 -0.00708 -0.02227
|
|
114 8D-2 0.02231 0.01889 -0.02766 -0.03045 -0.00708
|
|
115 9D 0 -0.31261 -0.18049 -0.00480 -0.20291 -0.11715
|
|
116 9D+1 0.27660 0.51046 -0.62531 -0.47434 0.18346
|
|
117 9D-1 0.51046 -0.31283 -0.36102 0.18346 -0.68617
|
|
118 9D+2 -0.55503 0.29185 0.45401 -0.14426 1.00316
|
|
119 9D-2 -0.34904 -0.55503 0.78637 0.83659 -0.14426
|
|
61 62 63 64 65
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.17182 1.19890 1.19890 1.26179 1.26179
|
|
1 1 P 1S -0.00042 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.01393 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.04739 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.08119 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.17686 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.10547 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.08791 0.00000 -0.13142
|
|
8 7PY 0.00000 0.08791 0.00000 0.13142 0.00000
|
|
9 7PZ 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -1.28166 0.00000 -0.42802
|
|
11 8PY 0.00000 1.28166 0.00000 0.42802 0.00000
|
|
12 8PZ 1.18182 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.07276 0.00000 0.07724
|
|
14 9PY 0.00000 -0.07276 0.00000 -0.07724 0.00000
|
|
15 9PZ -0.04312 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 2.63680 0.00000 3.45959
|
|
17 10PY 0.00000 -2.63680 0.00000 -3.45959 0.00000
|
|
18 10PZ 1.26318 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.17404 0.00000 0.39879
|
|
20 11PY 0.00000 0.17404 0.00000 -0.39879 0.00000
|
|
21 11PZ 0.12676 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -1.10078 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.22222 0.00000 -1.92381
|
|
24 12D-1 0.00000 -0.22222 0.00000 1.92381 0.00000
|
|
25 12D+2 0.00000 -0.35950 0.00000 1.57043 0.00000
|
|
26 12D-2 0.00000 0.00000 0.35950 0.00000 -1.57043
|
|
27 13D 0 0.25318 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.07313 0.00000 -0.18289
|
|
29 13D-1 0.00000 -0.07313 0.00000 0.18289 0.00000
|
|
30 13D+2 0.00000 0.00184 0.00000 0.06649 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.00184 0.00000 -0.06649
|
|
32 14D 0 -0.22965 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.33965 0.00000 -1.93813
|
|
34 14D-1 0.00000 0.33965 0.00000 1.93813 0.00000
|
|
35 14D+2 0.00000 0.31344 0.00000 0.64847 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.31344 0.00000 -0.64847
|
|
37 15F 0 0.10220 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.04036 0.00000 -0.02725
|
|
39 15F-1 0.00000 -0.04036 0.00000 0.02725 0.00000
|
|
40 15F+2 0.00000 0.04809 0.00000 0.01974 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.04809 0.00000 -0.01974
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.09591 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -1.02829 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -1.02409 0.00000 1.21172
|
|
46 16F-1 0.00000 1.02409 0.00000 -1.21172 0.00000
|
|
47 16F+2 0.00000 0.02576 0.00000 -1.18637 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.02576 0.00000 1.18637
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.60049 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.01632 0.04526 0.00000 0.00774 0.00000
|
|
52 2S 0.14870 -0.84950 0.00000 3.53785 0.00000
|
|
53 3S -0.47649 2.65298 0.00000 -1.84639 0.00000
|
|
54 4S -0.00622 -0.37729 0.00000 -0.06865 0.00000
|
|
55 5PX 0.00000 0.00000 0.00799 0.00000 0.00039
|
|
56 5PY -0.00335 -0.02430 0.00000 -0.01626 0.00000
|
|
57 5PZ 0.00316 -0.01237 0.00000 0.02455 0.00000
|
|
58 6PX 0.00000 0.00000 -0.11701 0.00000 0.15824
|
|
59 6PY 0.06700 0.37657 0.00000 -0.05178 0.00000
|
|
60 6PZ -0.14398 0.17723 0.00000 -0.29210 0.00000
|
|
61 7PX 0.00000 0.00000 -0.04606 0.00000 -0.95594
|
|
62 7PY -0.36377 -0.04715 0.00000 2.74191 0.00000
|
|
63 7PZ -0.86585 -0.20161 0.00000 -1.19550 0.00000
|
|
64 8D 0 0.03394 0.01073 0.00000 -0.01600 0.00000
|
|
65 8D+1 0.00000 0.00000 0.03571 0.00000 -0.01737
|
|
66 8D-1 0.01423 -0.03282 0.00000 -0.01808 0.00000
|
|
67 8D+2 -0.00330 -0.01163 0.00000 -0.03041 0.00000
|
|
68 8D-2 0.00000 0.00000 0.02232 0.00000 -0.02441
|
|
69 9D 0 -1.15506 -0.23000 0.00000 0.34557 0.00000
|
|
70 9D+1 0.00000 0.00000 -0.82535 0.00000 0.59156
|
|
71 9D-1 0.02354 1.20433 0.00000 0.70826 0.00000
|
|
72 9D+2 -0.06301 0.65325 0.00000 0.85360 0.00000
|
|
73 9D-2 0.00000 0.00000 -0.47199 0.00000 0.49609
|
|
74 3 H 1S -0.01632 -0.02263 -0.03920 -0.00387 -0.00670
|
|
75 2S 0.14870 0.42475 0.73569 -1.76893 -3.06387
|
|
76 3S -0.47649 -1.32649 -2.29755 0.92319 1.59902
|
|
77 4S -0.00622 0.18864 0.32674 0.03432 0.05945
|
|
78 5PX -0.00290 0.00707 0.02022 0.00687 0.01229
|
|
79 5PY 0.00167 -0.01207 -0.00707 -0.00436 -0.00687
|
|
80 5PZ 0.00316 0.00618 0.01071 -0.01227 -0.02126
|
|
81 6PX 0.05802 -0.11239 -0.31168 -0.04610 0.07839
|
|
82 6PY -0.03350 0.18190 0.11239 -0.13162 0.04610
|
|
83 6PZ -0.14398 -0.08861 -0.15348 0.14605 0.25297
|
|
84 7PX -0.31503 0.04036 0.02385 -0.77335 -2.29542
|
|
85 7PY 0.18188 0.02276 -0.04036 1.40243 0.77335
|
|
86 7PZ -0.86585 0.10081 0.17460 0.59775 1.03534
|
|
87 8D 0 0.03394 -0.00537 -0.00929 0.00800 0.01385
|
|
88 8D+1 0.01232 -0.00125 0.03354 0.01535 0.00922
|
|
89 8D-1 -0.00711 -0.03499 0.00125 0.00851 -0.01535
|
|
90 8D+2 0.00165 -0.01965 0.00463 0.01071 -0.02374
|
|
91 8D-2 -0.00286 -0.00463 0.01430 0.02374 0.01670
|
|
92 9D 0 -1.15506 0.11500 0.19919 -0.17278 -0.29927
|
|
93 9D+1 0.02038 -0.16410 -1.10959 -0.56284 -0.38330
|
|
94 9D-1 -0.01177 0.92010 0.16410 -0.26661 0.56284
|
|
95 9D+2 0.03150 0.51731 0.07849 -0.15867 0.58443
|
|
96 9D-2 -0.05457 -0.07849 -0.60794 -0.58443 -0.51617
|
|
97 4 H 1S -0.01632 -0.02263 0.03920 -0.00387 0.00670
|
|
98 2S 0.14870 0.42475 -0.73569 -1.76893 3.06387
|
|
99 3S -0.47649 -1.32649 2.29755 0.92319 -1.59902
|
|
100 4S -0.00622 0.18864 -0.32674 0.03432 -0.05945
|
|
101 5PX 0.00290 -0.00707 0.02022 -0.00687 0.01229
|
|
102 5PY 0.00167 -0.01207 0.00707 -0.00436 0.00687
|
|
103 5PZ 0.00316 0.00618 -0.01071 -0.01227 0.02126
|
|
104 6PX -0.05802 0.11239 -0.31168 0.04610 0.07839
|
|
105 6PY -0.03350 0.18190 -0.11239 -0.13162 -0.04610
|
|
106 6PZ -0.14398 -0.08861 0.15348 0.14605 -0.25297
|
|
107 7PX 0.31503 -0.04036 0.02385 0.77335 -2.29542
|
|
108 7PY 0.18188 0.02276 0.04036 1.40243 -0.77335
|
|
109 7PZ -0.86585 0.10081 -0.17460 0.59775 -1.03534
|
|
110 8D 0 0.03394 -0.00537 0.00929 0.00800 -0.01385
|
|
111 8D+1 -0.01232 0.00125 0.03354 -0.01535 0.00922
|
|
112 8D-1 -0.00711 -0.03499 -0.00125 0.00851 0.01535
|
|
113 8D+2 0.00165 -0.01965 -0.00463 0.01071 0.02374
|
|
114 8D-2 0.00286 0.00463 0.01430 -0.02374 0.01670
|
|
115 9D 0 -1.15506 0.11500 -0.19919 -0.17278 0.29927
|
|
116 9D+1 -0.02038 0.16410 -1.10959 0.56284 -0.38330
|
|
117 9D-1 -0.01177 0.92010 -0.16410 -0.26661 -0.56284
|
|
118 9D+2 0.03150 0.51731 -0.07849 -0.15867 -0.58443
|
|
119 9D-2 0.05457 0.07849 -0.60794 0.58443 -0.51617
|
|
66 67 68 69 70
|
|
(A2)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 1.27255 1.47020 1.50305 1.50305 1.51072
|
|
1 1 P 1S 0.00000 -0.06875 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.39898 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.37387 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.66047 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 23.89289 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 6.57303 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.07138 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.07138 0.00000
|
|
9 7PZ 0.00000 0.05869 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.27865 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.27865 0.00000
|
|
12 8PZ 0.00000 -1.26719 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.13624 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.13624 0.00000
|
|
15 9PZ 0.00000 0.02956 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -1.14334 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -1.14334 0.00000
|
|
18 10PZ 0.00000 -9.72450 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.10922 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.10922 0.00000
|
|
21 11PZ 0.00000 -0.69668 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.86474 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 1.20735 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 1.20735 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.92955 0.00000
|
|
26 12D-2 0.00000 0.00000 0.92955 0.00000 0.00000
|
|
27 13D 0 0.00000 0.03103 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.05172 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.05172 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.01391 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.01391 0.00000 0.00000
|
|
32 14D 0 0.00000 0.05894 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.63984 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.63984 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.60775 0.00000
|
|
36 14D-2 0.00000 0.00000 0.60775 0.00000 0.00000
|
|
37 15F 0 0.00000 0.09473 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.07564 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.07564 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00786 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00786 0.00000 0.00000
|
|
42 15F+3 -0.04860 0.00000 0.00000 0.00000 -0.15482
|
|
43 15F-3 0.00000 -0.07359 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 1.19041 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.98436 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.98436 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.92211 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.92211 0.00000 0.00000
|
|
49 16F+3 1.82071 0.00000 0.00000 0.00000 0.93852
|
|
50 16F-3 0.00000 -1.20573 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00000 -0.06699 0.00000 0.04642 0.00000
|
|
52 2S 0.00000 -2.42120 0.00000 0.89880 0.00000
|
|
53 3S 0.00000 -8.94106 0.00000 5.37693 0.00000
|
|
54 4S 0.00000 -0.62132 0.00000 0.38649 0.00000
|
|
55 5PX -0.02484 0.00000 0.03623 0.00000 -0.04000
|
|
56 5PY 0.00000 -0.03888 0.00000 0.04272 0.00000
|
|
57 5PZ 0.00000 0.03667 0.00000 0.03583 0.00000
|
|
58 6PX 0.43459 0.00000 -0.73209 0.00000 0.93579
|
|
59 6PY 0.00000 0.93218 0.00000 -1.20772 0.00000
|
|
60 6PZ 0.00000 -0.97387 0.00000 -0.61446 0.00000
|
|
61 7PX 0.07544 0.00000 -1.10823 0.00000 1.41638
|
|
62 7PY 0.00000 1.28776 0.00000 -2.17721 0.00000
|
|
63 7PZ 0.00000 -0.60995 0.00000 -0.55347 0.00000
|
|
64 8D 0 0.00000 -0.00319 0.00000 0.02610 0.00000
|
|
65 8D+1 -0.04089 0.00000 0.00372 0.00000 0.00089
|
|
66 8D-1 0.00000 0.05878 0.00000 -0.02811 0.00000
|
|
67 8D+2 0.00000 0.04237 0.00000 0.00334 0.00000
|
|
68 8D-2 -0.03746 0.00000 -0.02358 0.00000 0.03876
|
|
69 9D 0 0.00000 -0.05484 0.00000 -0.98756 0.00000
|
|
70 9D+1 1.05265 0.00000 -0.39050 0.00000 0.34223
|
|
71 9D-1 0.00000 -0.28612 0.00000 0.44541 0.00000
|
|
72 9D+2 0.00000 -0.35398 0.00000 -0.61341 0.00000
|
|
73 9D-2 0.77199 0.00000 0.66224 0.00000 -1.08437
|
|
74 3 H 1S 0.00000 -0.06699 0.04020 -0.02321 0.00000
|
|
75 2S 0.00000 -2.42120 0.77839 -0.44940 0.00000
|
|
76 3S 0.00000 -8.94106 4.65656 -2.68847 0.00000
|
|
77 4S 0.00000 -0.62132 0.33471 -0.19324 0.00000
|
|
78 5PX 0.01242 -0.03367 0.04110 -0.00281 0.02000
|
|
79 5PY 0.02151 0.01944 -0.00281 0.03785 0.03464
|
|
80 5PZ 0.00000 0.03667 0.03103 -0.01791 0.00000
|
|
81 6PX -0.21729 0.80730 -1.08881 0.20595 -0.46790
|
|
82 6PY -0.37636 -0.46609 0.20595 -0.85100 -0.81042
|
|
83 6PZ 0.00000 -0.97387 -0.53213 0.30723 0.00000
|
|
84 7PX -0.03772 1.11523 -1.90996 0.46288 -0.70819
|
|
85 7PY -0.06534 -0.64388 0.46288 -1.37547 -1.22662
|
|
86 7PZ 0.00000 -0.60995 -0.47932 0.27674 0.00000
|
|
87 8D 0 0.00000 -0.00319 0.02261 -0.01305 0.00000
|
|
88 8D+1 0.02045 0.05090 -0.02015 0.01379 -0.00044
|
|
89 8D-1 0.03541 -0.02939 0.01379 -0.00424 -0.00077
|
|
90 8D+2 0.03244 -0.02119 -0.01166 -0.01685 -0.03357
|
|
91 8D-2 0.01873 0.03670 -0.00339 -0.01166 -0.01938
|
|
92 9D 0 0.00000 -0.05484 -0.85525 0.49378 0.00000
|
|
93 9D+1 -0.52632 -0.24779 0.23643 -0.36196 -0.17111
|
|
94 9D-1 -0.91162 0.14306 -0.36196 -0.18153 -0.29638
|
|
95 9D+2 -0.66856 0.17699 0.55237 0.34332 0.93909
|
|
96 9D-2 -0.38599 -0.30656 -0.29450 0.55237 0.54218
|
|
97 4 H 1S 0.00000 -0.06699 -0.04020 -0.02321 0.00000
|
|
98 2S 0.00000 -2.42120 -0.77839 -0.44940 0.00000
|
|
99 3S 0.00000 -8.94106 -4.65656 -2.68847 0.00000
|
|
100 4S 0.00000 -0.62132 -0.33471 -0.19324 0.00000
|
|
101 5PX 0.01242 0.03367 0.04110 0.00281 0.02000
|
|
102 5PY -0.02151 0.01944 0.00281 0.03785 -0.03464
|
|
103 5PZ 0.00000 0.03667 -0.03103 -0.01791 0.00000
|
|
104 6PX -0.21729 -0.80730 -1.08881 -0.20595 -0.46790
|
|
105 6PY 0.37636 -0.46609 -0.20595 -0.85100 0.81042
|
|
106 6PZ 0.00000 -0.97387 0.53213 0.30723 0.00000
|
|
107 7PX -0.03772 -1.11523 -1.90996 -0.46288 -0.70819
|
|
108 7PY 0.06534 -0.64388 -0.46288 -1.37547 1.22662
|
|
109 7PZ 0.00000 -0.60995 0.47932 0.27674 0.00000
|
|
110 8D 0 0.00000 -0.00319 -0.02261 -0.01305 0.00000
|
|
111 8D+1 0.02045 -0.05090 -0.02015 -0.01379 -0.00044
|
|
112 8D-1 -0.03541 -0.02939 -0.01379 -0.00424 0.00077
|
|
113 8D+2 -0.03244 -0.02119 0.01166 -0.01685 0.03357
|
|
114 8D-2 0.01873 -0.03670 -0.00339 0.01166 -0.01938
|
|
115 9D 0 0.00000 -0.05484 0.85525 0.49378 0.00000
|
|
116 9D+1 -0.52632 0.24779 0.23643 0.36196 -0.17111
|
|
117 9D-1 0.91162 0.14306 0.36196 -0.18153 0.29638
|
|
118 9D+2 0.66856 0.17699 -0.55237 0.34332 -0.93909
|
|
119 9D-2 -0.38599 0.30656 -0.29450 -0.55237 0.54218
|
|
71 72 73 74 75
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.62601 1.62601 1.64282 1.67694 1.67694
|
|
1 1 P 1S 0.00000 0.00000 0.02430 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.10465 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.76198 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.48587 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.51720 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -1.72414 0.00000 0.00000
|
|
7 7PX -0.03446 0.00000 0.00000 0.04890 0.00000
|
|
8 7PY 0.00000 -0.03446 0.00000 0.00000 0.04890
|
|
9 7PZ 0.00000 0.00000 -0.12413 0.00000 0.00000
|
|
10 8PX -1.17435 0.00000 0.00000 -2.92750 0.00000
|
|
11 8PY 0.00000 -1.17435 0.00000 0.00000 -2.92750
|
|
12 8PZ 0.00000 0.00000 0.92095 0.00000 0.00000
|
|
13 9PX 0.10060 0.00000 0.00000 -0.00776 0.00000
|
|
14 9PY 0.00000 0.10060 0.00000 0.00000 -0.00776
|
|
15 9PZ 0.00000 0.00000 0.19060 0.00000 0.00000
|
|
16 10PX -4.61701 0.00000 0.00000 -13.29162 0.00000
|
|
17 10PY 0.00000 -4.61701 0.00000 0.00000 -13.29162
|
|
18 10PZ 0.00000 0.00000 5.81238 0.00000 0.00000
|
|
19 11PX -0.32786 0.00000 0.00000 -0.88907 0.00000
|
|
20 11PY 0.00000 -0.32786 0.00000 0.00000 -0.88907
|
|
21 11PZ 0.00000 0.00000 0.35942 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -1.86475 0.00000 0.00000
|
|
23 12D+1 0.51839 0.00000 0.00000 3.67813 0.00000
|
|
24 12D-1 0.00000 0.51839 0.00000 0.00000 3.67813
|
|
25 12D+2 0.00000 3.31558 0.00000 0.00000 2.88984
|
|
26 12D-2 3.31558 0.00000 0.00000 2.88984 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.70538 0.00000 0.00000
|
|
28 13D+1 -0.36150 0.00000 0.00000 0.11206 0.00000
|
|
29 13D-1 0.00000 -0.36150 0.00000 0.00000 0.11206
|
|
30 13D+2 0.00000 0.19336 0.00000 0.00000 -0.85943
|
|
31 13D-2 0.19336 0.00000 0.00000 -0.85943 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.01447 0.00000 0.00000
|
|
33 14D+1 0.21389 0.00000 0.00000 2.95844 0.00000
|
|
34 14D-1 0.00000 0.21389 0.00000 0.00000 2.95844
|
|
35 14D+2 0.00000 2.05247 0.00000 0.00000 1.18807
|
|
36 14D-2 2.05247 0.00000 0.00000 1.18807 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.11649 0.00000 0.00000
|
|
38 15F+1 -0.21611 0.00000 0.00000 -0.07044 0.00000
|
|
39 15F-1 0.00000 -0.21611 0.00000 0.00000 -0.07044
|
|
40 15F+2 0.00000 0.05954 0.00000 0.00000 -0.25999
|
|
41 15F-2 0.05954 0.00000 0.00000 -0.25999 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.17989 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.67619 0.00000 0.00000
|
|
45 16F+1 0.85509 0.00000 0.00000 -0.60737 0.00000
|
|
46 16F-1 0.00000 0.85509 0.00000 0.00000 -0.60737
|
|
47 16F+2 0.00000 -1.56553 0.00000 0.00000 -0.87640
|
|
48 16F-2 -1.56553 0.00000 0.00000 -0.87640 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.45173 0.00000 0.00000
|
|
51 2 H 1S 0.00000 0.03892 -0.03181 0.00000 0.00963
|
|
52 2S 0.00000 1.82557 0.49078 0.00000 3.67399
|
|
53 3S 0.00000 8.02649 1.52435 0.00000 15.85615
|
|
54 4S 0.00000 0.62198 0.14986 0.00000 1.25427
|
|
55 5PX 0.07490 0.00000 0.00000 -0.03959 0.00000
|
|
56 5PY 0.00000 -0.00517 0.04587 0.00000 0.04611
|
|
57 5PZ 0.00000 -0.06031 0.05377 0.00000 -0.02672
|
|
58 6PX -1.39855 0.00000 0.00000 0.29592 0.00000
|
|
59 6PY 0.00000 -0.42914 -0.75126 0.00000 -1.86381
|
|
60 6PZ 0.00000 1.48043 -0.78517 0.00000 1.20838
|
|
61 7PX -1.42368 0.00000 0.00000 1.18044 0.00000
|
|
62 7PY 0.00000 -1.11332 -0.91305 0.00000 -2.96224
|
|
63 7PZ 0.00000 2.17641 -1.50358 0.00000 2.24233
|
|
64 8D 0 0.00000 -0.02187 0.02019 0.00000 0.00509
|
|
65 8D+1 0.01679 0.00000 0.00000 -0.03285 0.00000
|
|
66 8D-1 0.00000 -0.01800 -0.03478 0.00000 -0.04346
|
|
67 8D+2 0.00000 -0.01570 0.01095 0.00000 -0.03112
|
|
68 8D-2 -0.00059 0.00000 0.00000 0.04668 0.00000
|
|
69 9D 0 0.00000 0.67781 -0.52049 0.00000 0.10837
|
|
70 9D+1 -0.47094 0.00000 0.00000 0.11023 0.00000
|
|
71 9D-1 0.00000 -0.41955 0.62507 0.00000 -0.30036
|
|
72 9D+2 0.00000 0.01656 -0.37624 0.00000 -0.20566
|
|
73 9D-2 0.61367 0.00000 0.00000 -0.64400 0.00000
|
|
74 3 H 1S 0.03371 -0.01946 -0.03181 0.00834 -0.00481
|
|
75 2S 1.58099 -0.91278 0.49078 3.18176 -1.83699
|
|
76 3S 6.95114 -4.01324 1.52435 13.73183 -7.92808
|
|
77 4S 0.53865 -0.31099 0.14986 1.08623 -0.62713
|
|
78 5PX 0.01485 0.03467 0.03972 0.02468 -0.03711
|
|
79 5PY 0.03467 0.05488 -0.02294 -0.03711 -0.01817
|
|
80 5PZ -0.05223 0.03015 0.05377 -0.02314 0.01336
|
|
81 6PX -0.67150 -0.41977 -0.65061 -1.32388 0.93519
|
|
82 6PY -0.41977 -1.15620 0.37563 0.93519 -0.24401
|
|
83 6PZ 1.28209 -0.74021 -0.78517 1.04649 -0.60419
|
|
84 7PX -1.19091 -0.13439 -0.79073 -1.92657 1.79383
|
|
85 7PY -0.13439 -1.34609 0.45653 1.79383 0.14477
|
|
86 7PZ 1.88483 -1.08820 -1.50358 1.94191 -1.12116
|
|
87 8D 0 -0.01894 0.01094 0.02019 0.00441 -0.00255
|
|
88 8D+1 -0.00930 0.01507 -0.03012 -0.04081 0.00459
|
|
89 8D-1 0.01507 0.00810 0.01739 0.00459 -0.03550
|
|
90 8D+2 0.00654 -0.00437 -0.00547 0.03369 0.02723
|
|
91 8D-2 -0.01192 0.00654 0.00948 -0.01167 0.03369
|
|
92 9D 0 0.58700 -0.33891 -0.52049 0.09385 -0.05418
|
|
93 9D+1 -0.43240 -0.02225 0.54133 -0.19771 0.17779
|
|
94 9D-1 -0.02225 -0.45809 -0.31254 0.17779 0.00758
|
|
95 9D+2 0.25856 0.46439 0.18812 -0.18981 -0.53441
|
|
96 9D-2 0.16584 0.25856 -0.32583 -0.31524 -0.18981
|
|
97 4 H 1S -0.03371 -0.01946 -0.03181 -0.00834 -0.00481
|
|
98 2S -1.58099 -0.91278 0.49078 -3.18176 -1.83699
|
|
99 3S -6.95114 -4.01324 1.52435 -13.73183 -7.92808
|
|
100 4S -0.53865 -0.31099 0.14986 -1.08623 -0.62713
|
|
101 5PX 0.01485 -0.03467 -0.03972 0.02468 0.03711
|
|
102 5PY -0.03467 0.05488 -0.02294 0.03711 -0.01817
|
|
103 5PZ 0.05223 0.03015 0.05377 0.02314 0.01336
|
|
104 6PX -0.67150 0.41977 0.65061 -1.32388 -0.93519
|
|
105 6PY 0.41977 -1.15620 0.37563 -0.93519 -0.24401
|
|
106 6PZ -1.28209 -0.74021 -0.78517 -1.04649 -0.60419
|
|
107 7PX -1.19091 0.13439 0.79073 -1.92657 -1.79383
|
|
108 7PY 0.13439 -1.34609 0.45653 -1.79383 0.14477
|
|
109 7PZ -1.88483 -1.08820 -1.50358 -1.94191 -1.12116
|
|
110 8D 0 0.01894 0.01094 0.02019 -0.00441 -0.00255
|
|
111 8D+1 -0.00930 -0.01507 0.03012 -0.04081 -0.00459
|
|
112 8D-1 -0.01507 0.00810 0.01739 -0.00459 -0.03550
|
|
113 8D+2 -0.00654 -0.00437 -0.00547 -0.03369 0.02723
|
|
114 8D-2 -0.01192 -0.00654 -0.00948 -0.01167 -0.03369
|
|
115 9D 0 -0.58700 -0.33891 -0.52049 -0.09385 -0.05418
|
|
116 9D+1 -0.43240 0.02225 -0.54133 -0.19771 -0.17779
|
|
117 9D-1 0.02225 -0.45809 -0.31254 -0.17779 0.00758
|
|
118 9D+2 -0.25856 0.46439 0.18812 0.18981 -0.53441
|
|
119 9D-2 0.16584 -0.25856 0.32583 -0.31524 0.18981
|
|
76 77 78 79 80
|
|
(E)--V (E)--V (A1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 1.78859 1.78859 1.79497 1.88653 1.99101
|
|
1 1 P 1S 0.00000 0.00000 0.04312 0.00553 0.11532
|
|
2 2S 0.00000 0.00000 0.15906 0.00740 0.19020
|
|
3 3S 0.00000 0.00000 1.28258 0.13611 2.99718
|
|
4 4S 0.00000 0.00000 0.66183 0.03635 1.42822
|
|
5 5S 0.00000 0.00000 -1.53497 1.01415 8.64976
|
|
6 6S 0.00000 0.00000 -1.51329 0.52756 1.25616
|
|
7 7PX -0.08556 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.08556 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.11468 -0.00191 -0.00233
|
|
10 8PX 1.66554 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -1.66554 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.15006 -0.22571 -2.81846
|
|
13 9PX 0.11631 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.11631 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.16684 0.00897 -0.09210
|
|
16 10PX 9.70053 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -9.70053 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 4.70297 -0.91277 -1.93902
|
|
19 11PX 0.76716 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.76716 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.36021 -0.12827 -0.11384
|
|
22 12D 0 0.00000 0.00000 -2.96411 0.49664 1.41962
|
|
23 12D+1 -3.97705 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 3.97705 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.41944 0.00000 0.00000 0.00000
|
|
26 12D-2 0.41944 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 1.07993 -0.19274 -0.26284
|
|
28 13D+1 0.79609 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.79609 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.66412 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.66412 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -1.39846 0.28763 0.03167
|
|
33 14D+1 -2.50515 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 2.50515 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.37515 0.00000 0.00000 0.00000
|
|
36 14D-2 -0.37515 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.25639 -0.90928 0.09863
|
|
38 15F+1 -0.13467 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.13467 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.25894 0.00000 0.00000 0.00000
|
|
41 15F-2 0.25894 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 0.05955 -0.75470 0.11351
|
|
44 16F 0 0.00000 0.00000 1.15181 0.20491 -0.68430
|
|
45 16F+1 1.36964 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -1.36964 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.31803 0.00000 0.00000 0.00000
|
|
48 16F-2 -0.31803 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 -0.10023 0.37743 0.37847
|
|
51 2 H 1S 0.00000 0.01673 -0.02815 -0.02111 -0.12630
|
|
52 2S 0.00000 2.29613 0.31152 0.01306 0.19182
|
|
53 3S 0.00000 9.86418 0.79528 -0.55934 -3.84111
|
|
54 4S 0.00000 0.90582 0.11649 -0.05895 -0.19895
|
|
55 5PX 0.04703 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.04233 0.02142 -0.00832 -0.07730
|
|
57 5PZ 0.00000 -0.01218 0.02366 0.00369 0.02576
|
|
58 6PX -1.26522 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 -1.49121 -0.52465 0.18858 1.44922
|
|
60 6PZ 0.00000 0.18584 -0.81165 0.04881 -0.21900
|
|
61 7PX -1.79344 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 -1.74003 -0.42004 0.24072 1.68756
|
|
63 7PZ 0.00000 0.91549 -1.39413 0.15661 -0.84146
|
|
64 8D 0 0.00000 -0.03724 -0.03216 0.03058 0.00446
|
|
65 8D+1 -0.02060 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.00200 -0.00347 0.01439 -0.03377
|
|
67 8D+2 0.00000 -0.04075 -0.03160 -0.02307 -0.01933
|
|
68 8D-2 0.03594 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 -0.08943 0.07179 -0.03373 0.24397
|
|
70 9D+1 0.08292 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 -0.30472 0.69789 -0.04901 0.60985
|
|
72 9D+2 0.00000 0.21371 -0.19701 0.13231 0.86375
|
|
73 9D-2 0.61529 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S -0.01449 -0.00836 -0.02815 -0.02111 -0.12630
|
|
75 2S -1.98851 -1.14807 0.31152 0.01306 0.19182
|
|
76 3S -8.54263 -4.93209 0.79528 -0.55934 -3.84111
|
|
77 4S -0.78446 -0.45291 0.11649 -0.05895 -0.19895
|
|
78 5PX -0.01999 -0.03869 0.01855 -0.00720 -0.06695
|
|
79 5PY 0.03869 -0.02469 -0.01071 0.00416 0.03865
|
|
80 5PZ 0.01055 0.00609 0.02366 0.00369 0.02576
|
|
81 6PX 0.80210 1.19357 -0.45436 0.16332 1.25506
|
|
82 6PY -1.19357 0.57612 0.26233 -0.09429 -0.72461
|
|
83 6PZ -0.16094 -0.09292 -0.81165 0.04881 -0.21900
|
|
84 7PX 0.85666 1.53004 -0.36377 0.20847 1.46147
|
|
85 7PY -1.53004 0.91007 0.21002 -0.12036 -0.84378
|
|
86 7PZ -0.79284 -0.45775 -1.39413 0.15661 -0.84146
|
|
87 8D 0 0.03225 0.01862 -0.03216 0.03058 0.00446
|
|
88 8D+1 -0.00365 0.00979 -0.00300 0.01246 -0.02925
|
|
89 8D-1 -0.00979 0.01495 0.00173 -0.00720 0.01689
|
|
90 8D+2 -0.00208 -0.03714 0.01580 0.01153 0.00966
|
|
91 8D-2 0.03955 0.00208 -0.02737 -0.01998 -0.01674
|
|
92 9D 0 0.07745 0.04471 0.07179 -0.03373 0.24397
|
|
93 9D+1 0.24927 0.09604 0.60439 -0.04244 0.52815
|
|
94 9D-1 -0.09604 -0.13837 -0.34894 0.02450 -0.30493
|
|
95 9D+2 0.35897 -0.40804 0.09851 -0.06616 -0.43188
|
|
96 9D-2 -0.00646 -0.35897 -0.17062 0.11459 0.74803
|
|
97 4 H 1S 0.01449 -0.00836 -0.02815 -0.02111 -0.12630
|
|
98 2S 1.98851 -1.14807 0.31152 0.01306 0.19182
|
|
99 3S 8.54263 -4.93209 0.79528 -0.55934 -3.84111
|
|
100 4S 0.78446 -0.45291 0.11649 -0.05895 -0.19895
|
|
101 5PX -0.01999 0.03869 -0.01855 0.00720 0.06695
|
|
102 5PY -0.03869 -0.02469 -0.01071 0.00416 0.03865
|
|
103 5PZ -0.01055 0.00609 0.02366 0.00369 0.02576
|
|
104 6PX 0.80210 -1.19357 0.45436 -0.16332 -1.25506
|
|
105 6PY 1.19357 0.57612 0.26233 -0.09429 -0.72461
|
|
106 6PZ 0.16094 -0.09292 -0.81165 0.04881 -0.21900
|
|
107 7PX 0.85666 -1.53004 0.36377 -0.20847 -1.46147
|
|
108 7PY 1.53004 0.91007 0.21002 -0.12036 -0.84378
|
|
109 7PZ 0.79284 -0.45775 -1.39413 0.15661 -0.84146
|
|
110 8D 0 -0.03225 0.01862 -0.03216 0.03058 0.00446
|
|
111 8D+1 -0.00365 -0.00979 0.00300 -0.01246 0.02925
|
|
112 8D-1 0.00979 0.01495 0.00173 -0.00720 0.01689
|
|
113 8D+2 0.00208 -0.03714 0.01580 0.01153 0.00966
|
|
114 8D-2 0.03955 -0.00208 0.02737 0.01998 0.01674
|
|
115 9D 0 -0.07745 0.04471 0.07179 -0.03373 0.24397
|
|
116 9D+1 0.24927 -0.09604 -0.60439 0.04244 -0.52815
|
|
117 9D-1 0.09604 -0.13837 -0.34894 0.02450 -0.30493
|
|
118 9D+2 -0.35897 -0.40804 0.09851 -0.06616 -0.43188
|
|
119 9D-2 -0.00646 0.35897 0.17062 -0.11459 -0.74803
|
|
81 82 83 84 85
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.15559 2.15559 2.16839 2.26899 2.26899
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.09749 0.00000 -0.02477 0.00000
|
|
8 7PY 0.09749 0.00000 0.00000 0.00000 -0.02477
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -1.08721 0.00000 0.79496 0.00000
|
|
11 8PY 1.08721 0.00000 0.00000 0.00000 0.79496
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.13291 0.00000 0.12655 0.00000
|
|
14 9PY -0.13291 0.00000 0.00000 0.00000 0.12655
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 2.48169 0.00000 -0.46623 0.00000
|
|
17 10PY -2.48169 0.00000 0.00000 0.00000 -0.46623
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.23142 0.00000 0.03802 0.00000
|
|
20 11PY 0.23142 0.00000 0.00000 0.00000 0.03802
|
|
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 -2.17209 0.00000 -0.72312 0.00000
|
|
24 12D-1 2.17209 0.00000 0.00000 0.00000 -0.72312
|
|
25 12D+2 1.84542 0.00000 0.00000 0.00000 2.58425
|
|
26 12D-2 0.00000 -1.84542 0.00000 2.58425 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.79484 0.00000 -0.41136 0.00000
|
|
29 13D-1 -0.79484 0.00000 0.00000 0.00000 -0.41136
|
|
30 13D+2 -0.54028 0.00000 0.00000 0.00000 -0.47951
|
|
31 13D-2 0.00000 0.54028 0.00000 -0.47951 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.73449 0.00000 0.27448 0.00000
|
|
34 14D-1 0.73449 0.00000 0.00000 0.00000 0.27448
|
|
35 14D+2 0.29198 0.00000 0.00000 0.00000 0.25659
|
|
36 14D-2 0.00000 -0.29198 0.00000 0.25659 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.80729 0.00000 1.24487 0.00000
|
|
39 15F-1 -0.80729 0.00000 0.00000 0.00000 1.24487
|
|
40 15F+2 -0.86763 0.00000 0.00000 0.00000 -0.52483
|
|
41 15F-2 0.00000 0.86763 0.00000 -0.52483 0.00000
|
|
42 15F+3 0.00000 0.00000 1.46742 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 0.42649 0.00000 -0.12667 0.00000
|
|
46 16F-1 -0.42649 0.00000 0.00000 0.00000 -0.12667
|
|
47 16F+2 -0.58536 0.00000 0.00000 0.00000 -0.61814
|
|
48 16F-2 0.00000 0.58536 0.00000 -0.61814 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.28321 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.25201 0.00000 0.00000 0.00000 -0.12206
|
|
52 2S 2.76336 0.00000 0.00000 0.00000 0.94355
|
|
53 3S 0.40604 0.00000 0.00000 0.00000 -0.94294
|
|
54 4S -0.36523 0.00000 0.00000 0.00000 -0.14623
|
|
55 5PX 0.00000 -0.01237 -0.03283 0.03908 0.00000
|
|
56 5PY -0.05658 0.00000 0.00000 0.00000 -0.07600
|
|
57 5PZ 0.06468 0.00000 0.00000 0.00000 -0.00813
|
|
58 6PX 0.00000 0.54756 0.72673 -1.16542 0.00000
|
|
59 6PY -0.26337 0.00000 0.00000 0.00000 1.08407
|
|
60 6PZ -0.68071 0.00000 0.00000 0.00000 0.64204
|
|
61 7PX 0.00000 -0.05483 0.34765 -0.32127 0.00000
|
|
62 7PY 0.59129 0.00000 0.00000 0.00000 1.04579
|
|
63 7PZ -0.61648 0.00000 0.00000 0.00000 0.01175
|
|
64 8D 0 -0.01410 0.00000 0.00000 0.00000 -0.01182
|
|
65 8D+1 0.00000 -0.00776 -0.02364 -0.03744 0.00000
|
|
66 8D-1 -0.04025 0.00000 0.00000 0.00000 -0.01707
|
|
67 8D+2 -0.03615 0.00000 0.00000 0.00000 -0.00865
|
|
68 8D-2 0.00000 -0.02023 -0.01375 -0.02221 0.00000
|
|
69 9D 0 -0.35339 0.00000 0.00000 0.00000 0.81510
|
|
70 9D+1 0.00000 0.49630 0.32959 -0.41316 0.00000
|
|
71 9D-1 0.81713 0.00000 0.00000 0.00000 0.11328
|
|
72 9D+2 0.23461 0.00000 0.00000 0.00000 0.61484
|
|
73 9D-2 0.00000 -0.23432 -0.62662 0.48981 0.00000
|
|
74 3 H 1S 0.12601 0.21825 0.00000 -0.10571 0.06103
|
|
75 2S -1.38168 -2.39314 0.00000 0.81714 -0.47178
|
|
76 3S -0.20302 -0.35164 0.00000 -0.81661 0.47147
|
|
77 4S 0.18261 0.31630 0.00000 -0.12664 0.07312
|
|
78 5PX 0.02985 0.03934 0.01642 -0.04723 0.04983
|
|
79 5PY -0.00487 -0.02985 0.02844 0.04983 0.01031
|
|
80 5PZ -0.03234 -0.05601 0.00000 -0.00704 0.00407
|
|
81 6PX -0.12306 0.33442 -0.36337 0.52170 -0.97405
|
|
82 6PY -0.47651 0.12306 -0.62937 -0.97405 -0.60305
|
|
83 6PZ 0.34036 0.58951 0.00000 0.55602 -0.32102
|
|
84 7PX -0.23229 -0.45717 -0.17382 0.70402 -0.59195
|
|
85 7PY 0.18894 0.23229 -0.30107 -0.59195 0.02050
|
|
86 7PZ 0.30824 0.53388 0.00000 0.01017 -0.00587
|
|
87 8D 0 0.00705 0.01221 0.00000 -0.01024 0.00591
|
|
88 8D+1 0.02079 0.02825 0.01182 -0.02216 -0.00882
|
|
89 8D-1 -0.00424 -0.02079 0.02047 -0.00882 -0.03235
|
|
90 8D+2 0.00614 -0.02441 0.01190 -0.00587 -0.01882
|
|
91 8D-2 0.02441 0.02205 0.00687 -0.01204 -0.00587
|
|
92 9D 0 0.17670 0.30605 0.00000 0.70590 -0.40755
|
|
93 9D+1 -0.56873 -0.48877 -0.16479 -0.01833 -0.22796
|
|
94 9D-1 -0.16794 0.56873 -0.28543 -0.22796 -0.28155
|
|
95 9D+2 0.23440 0.00013 0.54267 -0.05414 0.52107
|
|
96 9D-2 -0.00013 -0.23454 0.31331 0.58358 -0.05414
|
|
97 4 H 1S 0.12601 -0.21825 0.00000 0.10571 0.06103
|
|
98 2S -1.38168 2.39314 0.00000 -0.81714 -0.47178
|
|
99 3S -0.20302 0.35164 0.00000 0.81661 0.47147
|
|
100 4S 0.18261 -0.31630 0.00000 0.12664 0.07312
|
|
101 5PX -0.02985 0.03934 0.01642 -0.04723 -0.04983
|
|
102 5PY -0.00487 0.02985 -0.02844 -0.04983 0.01031
|
|
103 5PZ -0.03234 0.05601 0.00000 0.00704 0.00407
|
|
104 6PX 0.12306 0.33442 -0.36337 0.52170 0.97405
|
|
105 6PY -0.47651 -0.12306 0.62937 0.97405 -0.60305
|
|
106 6PZ 0.34036 -0.58951 0.00000 -0.55602 -0.32102
|
|
107 7PX 0.23229 -0.45717 -0.17382 0.70402 0.59195
|
|
108 7PY 0.18894 -0.23229 0.30107 0.59195 0.02050
|
|
109 7PZ 0.30824 -0.53388 0.00000 -0.01017 -0.00587
|
|
110 8D 0 0.00705 -0.01221 0.00000 0.01024 0.00591
|
|
111 8D+1 -0.02079 0.02825 0.01182 -0.02216 0.00882
|
|
112 8D-1 -0.00424 0.02079 -0.02047 0.00882 -0.03235
|
|
113 8D+2 0.00614 0.02441 -0.01190 0.00587 -0.01882
|
|
114 8D-2 -0.02441 0.02205 0.00687 -0.01204 0.00587
|
|
115 9D 0 0.17670 -0.30605 0.00000 -0.70590 -0.40755
|
|
116 9D+1 0.56873 -0.48877 -0.16479 -0.01833 0.22796
|
|
117 9D-1 -0.16794 -0.56873 0.28543 0.22796 -0.28155
|
|
118 9D+2 0.23440 -0.00013 -0.54267 0.05414 0.52107
|
|
119 9D-2 0.00013 -0.23454 0.31331 0.58358 0.05414
|
|
86 87 88 89 90
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 2.31369 2.41620 2.41620 2.69630 2.90923
|
|
1 1 P 1S 0.02056 0.00000 0.00000 -0.00137 0.00000
|
|
2 2S -0.20879 0.00000 0.00000 -0.18103 0.00000
|
|
3 3S 0.01653 0.00000 0.00000 -0.39594 0.00000
|
|
4 4S -0.40573 0.00000 0.00000 -0.26149 0.00000
|
|
5 5S 17.77302 0.00000 0.00000 5.23490 0.00000
|
|
6 6S 1.75044 0.00000 0.00000 0.53769 0.00000
|
|
7 7PX 0.00000 0.15978 0.00000 0.00000 -0.57241
|
|
8 7PY 0.00000 0.00000 0.15978 0.00000 0.00000
|
|
9 7PZ -0.05145 0.00000 0.00000 -0.69004 0.00000
|
|
10 8PX 0.00000 -1.65400 0.00000 0.00000 -3.73453
|
|
11 8PY 0.00000 0.00000 -1.65400 0.00000 0.00000
|
|
12 8PZ -1.44641 0.00000 0.00000 -3.44638 0.00000
|
|
13 9PX 0.00000 -0.53100 0.00000 0.00000 1.70128
|
|
14 9PY 0.00000 0.00000 -0.53100 0.00000 0.00000
|
|
15 9PZ 0.15120 0.00000 0.00000 1.99309 0.00000
|
|
16 10PX 0.00000 -1.26389 0.00000 0.00000 -4.87009
|
|
17 10PY 0.00000 0.00000 -1.26389 0.00000 0.00000
|
|
18 10PZ -4.00691 0.00000 0.00000 -1.74541 0.00000
|
|
19 11PX 0.00000 0.08836 0.00000 0.00000 -0.44499
|
|
20 11PY 0.00000 0.00000 0.08836 0.00000 0.00000
|
|
21 11PZ -0.01907 0.00000 0.00000 -0.20607 0.00000
|
|
22 12D 0 -2.36145 0.00000 0.00000 1.36772 0.00000
|
|
23 12D+1 0.00000 -0.18360 0.00000 0.00000 2.48913
|
|
24 12D-1 0.00000 0.00000 -0.18360 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 1.98207 0.00000 0.00000
|
|
26 12D-2 0.00000 1.98207 0.00000 0.00000 1.74203
|
|
27 13D 0 0.09533 0.00000 0.00000 -0.06390 0.00000
|
|
28 13D+1 0.00000 0.90416 0.00000 0.00000 0.08452
|
|
29 13D-1 0.00000 0.00000 0.90416 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.55514 0.00000 0.00000
|
|
31 13D-2 0.00000 0.55514 0.00000 0.00000 0.07256
|
|
32 14D 0 -0.26869 0.00000 0.00000 0.13160 0.00000
|
|
33 14D+1 0.00000 -0.30176 0.00000 0.00000 0.89465
|
|
34 14D-1 0.00000 0.00000 -0.30176 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.22615 0.00000 0.00000
|
|
36 14D-2 0.00000 0.22615 0.00000 0.00000 0.60066
|
|
37 15F 0 1.18932 0.00000 0.00000 0.18064 0.00000
|
|
38 15F+1 0.00000 -0.10900 0.00000 0.00000 -0.26017
|
|
39 15F-1 0.00000 0.00000 -0.10900 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -1.37852 0.00000 0.00000
|
|
41 15F-2 0.00000 -1.37852 0.00000 0.00000 -0.86520
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -1.47296 0.00000 0.00000 -0.12045 0.00000
|
|
44 16F 0 0.52819 0.00000 0.00000 -0.23011 0.00000
|
|
45 16F+1 0.00000 0.39804 0.00000 0.00000 -0.34215
|
|
46 16F-1 0.00000 0.00000 0.39804 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.07756 0.00000 0.00000
|
|
48 16F-2 0.00000 0.07756 0.00000 0.00000 -0.26913
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.19246 0.00000 0.00000 0.01737 0.00000
|
|
51 2 H 1S 0.00707 0.00000 0.05597 -0.29039 0.00000
|
|
52 2S -2.28695 0.00000 1.43468 -0.49902 0.00000
|
|
53 3S -5.49816 0.00000 5.24461 -1.59685 0.00000
|
|
54 4S -0.17615 0.00000 0.24173 -0.04663 0.00000
|
|
55 5PX 0.00000 0.02834 0.00000 0.00000 0.06517
|
|
56 5PY -0.01197 0.00000 0.09742 0.02685 0.00000
|
|
57 5PZ 0.04727 0.00000 -0.07252 0.02071 0.00000
|
|
58 6PX 0.00000 -1.05907 0.00000 0.00000 0.04658
|
|
59 6PY 0.69930 0.00000 -1.73744 0.68529 0.00000
|
|
60 6PZ -1.55467 0.00000 1.40626 0.26973 0.00000
|
|
61 7PX 0.00000 -0.86931 0.00000 0.00000 0.12694
|
|
62 7PY 1.11839 0.00000 -2.08756 0.49145 0.00000
|
|
63 7PZ -1.28874 0.00000 1.30514 0.11545 0.00000
|
|
64 8D 0 0.00049 0.00000 -0.00835 0.01242 0.00000
|
|
65 8D+1 0.00000 -0.00721 0.00000 0.00000 0.06788
|
|
66 8D-1 0.06738 0.00000 -0.00831 0.11953 0.00000
|
|
67 8D+2 0.05863 0.00000 -0.00149 0.08775 0.00000
|
|
68 8D-2 0.00000 -0.01158 0.00000 0.00000 0.00118
|
|
69 9D 0 -0.38665 0.00000 -0.03280 0.29314 0.00000
|
|
70 9D+1 0.00000 -0.31554 0.00000 0.00000 -0.15013
|
|
71 9D-1 0.42007 0.00000 -0.68264 -0.36953 0.00000
|
|
72 9D+2 -0.33283 0.00000 -0.67073 0.17883 0.00000
|
|
73 9D-2 0.00000 0.75209 0.00000 0.00000 -0.19579
|
|
74 3 H 1S 0.00707 0.04847 -0.02798 -0.29039 0.65619
|
|
75 2S -2.28695 1.24247 -0.71734 -0.49902 1.85756
|
|
76 3S -5.49816 4.54197 -2.62231 -1.59685 6.17653
|
|
77 4S -0.17615 0.20934 -0.12086 -0.04663 0.50352
|
|
78 5PX -0.01037 0.08015 -0.02991 0.02325 0.07812
|
|
79 5PY 0.00598 -0.02991 0.04561 -0.01343 -0.00747
|
|
80 5PZ 0.04727 -0.06280 0.03626 0.02071 -0.01157
|
|
81 6PX 0.60561 -1.56784 0.29374 0.59348 -0.98805
|
|
82 6PY -0.34965 0.29374 -1.22866 -0.34264 0.59734
|
|
83 6PZ -1.55467 1.21786 -0.70313 0.26973 0.67834
|
|
84 7PX 0.96856 -1.78300 0.52752 0.42561 -1.07483
|
|
85 7PY -0.55920 0.52752 -1.17388 -0.24573 0.69384
|
|
86 7PZ -1.28874 1.13028 -0.65257 0.11545 0.86524
|
|
87 8D 0 0.00049 -0.00723 0.00417 0.01242 0.00787
|
|
88 8D+1 0.05836 -0.00803 0.00048 0.10352 -0.14954
|
|
89 8D-1 -0.03369 0.00048 -0.00748 -0.05977 0.12553
|
|
90 8D+2 -0.02931 -0.00437 -0.00906 -0.04388 0.06550
|
|
91 8D-2 0.05077 -0.00402 -0.00437 0.07600 -0.11227
|
|
92 9D 0 -0.38665 -0.02840 0.01640 0.29314 0.05422
|
|
93 9D+1 0.36379 -0.59086 0.15896 -0.32002 -0.01010
|
|
94 9D-1 -0.21003 0.15896 -0.40731 0.18476 -0.08084
|
|
95 9D+2 0.16642 0.61610 0.39638 -0.08942 -0.12261
|
|
96 9D-2 -0.28824 -0.31502 0.61610 0.15487 0.01657
|
|
97 4 H 1S 0.00707 -0.04847 -0.02798 -0.29039 -0.65619
|
|
98 2S -2.28695 -1.24247 -0.71734 -0.49902 -1.85756
|
|
99 3S -5.49816 -4.54197 -2.62231 -1.59685 -6.17653
|
|
100 4S -0.17615 -0.20934 -0.12086 -0.04663 -0.50352
|
|
101 5PX 0.01037 0.08015 0.02991 -0.02325 0.07812
|
|
102 5PY 0.00598 0.02991 0.04561 -0.01343 0.00747
|
|
103 5PZ 0.04727 0.06280 0.03626 0.02071 0.01157
|
|
104 6PX -0.60561 -1.56784 -0.29374 -0.59348 -0.98805
|
|
105 6PY -0.34965 -0.29374 -1.22866 -0.34264 -0.59734
|
|
106 6PZ -1.55467 -1.21786 -0.70313 0.26973 -0.67834
|
|
107 7PX -0.96856 -1.78300 -0.52752 -0.42561 -1.07483
|
|
108 7PY -0.55920 -0.52752 -1.17388 -0.24573 -0.69384
|
|
109 7PZ -1.28874 -1.13028 -0.65257 0.11545 -0.86524
|
|
110 8D 0 0.00049 0.00723 0.00417 0.01242 -0.00787
|
|
111 8D+1 -0.05836 -0.00803 -0.00048 -0.10352 -0.14954
|
|
112 8D-1 -0.03369 -0.00048 -0.00748 -0.05977 -0.12553
|
|
113 8D+2 -0.02931 0.00437 -0.00906 -0.04388 -0.06550
|
|
114 8D-2 -0.05077 -0.00402 0.00437 -0.07600 -0.11227
|
|
115 9D 0 -0.38665 0.02840 0.01640 0.29314 -0.05422
|
|
116 9D+1 -0.36379 -0.59086 -0.15896 0.32002 -0.01010
|
|
117 9D-1 -0.21003 -0.15896 -0.40731 0.18476 0.08084
|
|
118 9D+2 0.16642 -0.61610 0.39638 -0.08942 0.12261
|
|
119 9D-2 0.28824 -0.31502 -0.61610 -0.15487 0.01657
|
|
91 92 93 94 95
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.90923 3.45478 3.58496 3.58496 3.90534
|
|
1 1 P 1S 0.00000 -0.00508 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.41621 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.87644 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.48258 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 19.20503 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 1.97882 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.63178 -0.01375
|
|
8 7PY -0.57241 0.00000 -0.63178 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.37004 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -6.13481 -0.11618
|
|
11 8PY -3.73453 0.00000 -6.13481 0.00000 0.00000
|
|
12 8PZ 0.00000 -3.43459 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 1.82428 0.03237
|
|
14 9PY 1.70128 0.00000 1.82428 0.00000 0.00000
|
|
15 9PZ 0.00000 1.07787 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -5.34200 -0.02918
|
|
17 10PY -4.87009 0.00000 -5.34200 0.00000 0.00000
|
|
18 10PZ 0.00000 -7.01404 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.20720 0.05119
|
|
20 11PY -0.44499 0.00000 -0.20720 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.02095 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.27684 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 4.07745 -0.01482
|
|
24 12D-1 2.48913 0.00000 4.07745 0.00000 0.00000
|
|
25 12D+2 1.74203 0.00000 2.71694 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 2.71694 0.03230
|
|
27 13D 0 0.00000 -0.10585 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.25977 0.01431
|
|
29 13D-1 0.08452 0.00000 0.25977 0.00000 0.00000
|
|
30 13D+2 0.07256 0.00000 0.29404 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.29404 0.00778
|
|
32 14D 0 0.00000 0.35286 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 1.12819 -0.13848
|
|
34 14D-1 0.89465 0.00000 1.12819 0.00000 0.00000
|
|
35 14D+2 0.60066 0.00000 0.42564 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.42564 0.09651
|
|
37 15F 0 0.00000 0.23571 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.18445 -0.00344
|
|
39 15F-1 -0.26017 0.00000 -0.18445 0.00000 0.00000
|
|
40 15F+2 -0.86520 0.00000 -0.75880 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.75880 -0.01903
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.28565 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.53795 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.82623 0.04344
|
|
46 16F-1 -0.34215 0.00000 -0.82623 0.00000 0.00000
|
|
47 16F+2 -0.26913 0.00000 -0.82061 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.82061 -0.01967
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.66220 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.75770 0.93216 -1.06957 0.00000 0.00000
|
|
52 2S 2.14492 -3.67446 7.16774 0.00000 0.00000
|
|
53 3S 7.13204 -5.47168 4.63280 0.00000 0.00000
|
|
54 4S 0.58142 -0.19371 0.35740 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 -0.00101 0.00817
|
|
56 5PY 0.08243 0.03240 -0.06500 0.00000 0.00000
|
|
57 5PZ -0.01336 -0.06052 -0.01474 0.00000 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.20548 -0.01401
|
|
59 6PY -1.33293 1.20214 -2.39435 0.00000 0.00000
|
|
60 6PZ 0.78328 -0.51877 1.53436 0.00000 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.62330 -0.03109
|
|
62 7PY -1.47542 1.44438 -0.67477 0.00000 0.00000
|
|
63 7PZ 0.99909 -0.40919 0.74831 0.00000 0.00000
|
|
64 8D 0 0.00909 -0.09827 -0.05371 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.06530 -0.17443
|
|
66 8D-1 -0.22201 -0.05142 0.13127 0.00000 0.00000
|
|
67 8D+2 -0.15008 -0.10717 0.06803 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.19992 0.00450
|
|
69 9D 0 0.06261 0.12869 0.19930 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 -0.30293 0.12649
|
|
71 9D-1 0.03657 -0.06615 -0.54525 0.00000 0.00000
|
|
72 9D+2 0.08736 0.13396 -0.20510 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 -0.54651 -0.02066
|
|
74 3 H 1S -0.37885 0.93216 0.53478 -0.92627 0.01373
|
|
75 2S -1.07246 -3.67446 -3.58387 6.20745 -0.01244
|
|
76 3S -3.56602 -5.47168 -2.31640 4.01212 0.19077
|
|
77 4S -0.29071 -0.19371 -0.17870 0.30952 -0.03164
|
|
78 5PX -0.00747 0.02806 0.02771 -0.04900 0.00638
|
|
79 5PY 0.06949 -0.01620 -0.01701 0.02771 0.00104
|
|
80 5PZ 0.00668 -0.06052 0.00737 -0.01276 -0.01115
|
|
81 6PX 0.59734 1.04108 1.12576 -1.74439 -0.03009
|
|
82 6PY -0.29830 -0.60107 -0.44447 1.12576 0.00929
|
|
83 6PZ -0.39164 -0.51877 -0.76718 1.32879 0.02842
|
|
84 7PX 0.69384 1.25087 0.56208 -0.35025 -0.11079
|
|
85 7PY -0.27365 -0.72219 0.29878 0.56208 0.04601
|
|
86 7PZ -0.49955 -0.40919 -0.37416 0.64806 0.02354
|
|
87 8D 0 -0.00455 -0.09827 0.02686 -0.04652 -0.42756
|
|
88 8D+1 0.12553 -0.04453 -0.02857 0.11478 -0.37639
|
|
89 8D-1 -0.00459 0.02571 0.08179 -0.02857 0.11660
|
|
90 8D+2 -0.03664 0.05359 0.16695 0.05711 -0.26392
|
|
91 8D-2 0.06550 -0.09281 0.05711 0.10101 0.46162
|
|
92 9D 0 -0.03130 0.12869 -0.09965 0.17260 0.20405
|
|
93 9D+1 -0.08084 -0.05728 0.10493 -0.48467 0.21666
|
|
94 9D-1 -0.10346 0.03307 -0.36351 0.10493 -0.05206
|
|
95 9D+2 -0.12500 -0.06698 -0.46116 -0.14783 0.15090
|
|
96 9D-2 -0.12261 0.11601 -0.14783 -0.29046 -0.28202
|
|
97 4 H 1S -0.37885 0.93216 0.53478 0.92627 -0.01373
|
|
98 2S -1.07246 -3.67446 -3.58387 -6.20745 0.01244
|
|
99 3S -3.56602 -5.47168 -2.31640 -4.01212 -0.19077
|
|
100 4S -0.29071 -0.19371 -0.17870 -0.30952 0.03164
|
|
101 5PX 0.00747 -0.02806 -0.02771 -0.04900 0.00638
|
|
102 5PY 0.06949 -0.01620 -0.01701 -0.02771 -0.00104
|
|
103 5PZ 0.00668 -0.06052 0.00737 0.01276 0.01115
|
|
104 6PX -0.59734 -1.04108 -1.12576 -1.74439 -0.03009
|
|
105 6PY -0.29830 -0.60107 -0.44447 -1.12576 -0.00929
|
|
106 6PZ -0.39164 -0.51877 -0.76718 -1.32879 -0.02842
|
|
107 7PX -0.69384 -1.25087 -0.56208 -0.35025 -0.11079
|
|
108 7PY -0.27365 -0.72219 0.29878 -0.56208 -0.04601
|
|
109 7PZ -0.49955 -0.40919 -0.37416 -0.64806 -0.02354
|
|
110 8D 0 -0.00455 -0.09827 0.02686 0.04652 0.42756
|
|
111 8D+1 -0.12553 0.04453 0.02857 0.11478 -0.37639
|
|
112 8D-1 -0.00459 0.02571 0.08179 0.02857 -0.11660
|
|
113 8D+2 -0.03664 0.05359 0.16695 -0.05711 0.26392
|
|
114 8D-2 -0.06550 0.09281 -0.05711 0.10101 0.46162
|
|
115 9D 0 -0.03130 0.12869 -0.09965 -0.17260 -0.20405
|
|
116 9D+1 0.08084 0.05728 -0.10493 -0.48467 0.21666
|
|
117 9D-1 -0.10346 0.03307 -0.36351 -0.10493 0.05206
|
|
118 9D+2 -0.12500 -0.06698 -0.46116 0.14783 -0.15090
|
|
119 9D-2 0.12261 -0.11601 0.14783 -0.29046 -0.28202
|
|
96 97 98 99 100
|
|
(E)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 3.90534 3.92181 3.98972 3.98972 4.11552
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00137
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.05864
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.05322
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.12504
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.83139
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.28310
|
|
7 7PX 0.00000 0.00000 -0.14960 0.00000 0.00000
|
|
8 7PY -0.01375 0.00000 0.00000 -0.14960 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01567
|
|
10 8PX 0.00000 0.00000 -1.33101 0.00000 0.00000
|
|
11 8PY -0.11618 0.00000 0.00000 -1.33101 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09338
|
|
13 9PX 0.00000 0.00000 0.45110 0.00000 0.00000
|
|
14 9PY 0.03237 0.00000 0.00000 0.45110 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.04904
|
|
16 10PX 0.00000 0.00000 -2.55072 0.00000 0.00000
|
|
17 10PY -0.02918 0.00000 0.00000 -2.55072 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.58099
|
|
19 11PX 0.00000 0.00000 -0.00826 0.00000 0.00000
|
|
20 11PY 0.05119 0.00000 0.00000 -0.00826 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.06070
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.21691
|
|
23 12D+1 0.00000 0.00000 1.28670 0.00000 0.00000
|
|
24 12D-1 -0.01482 0.00000 0.00000 1.28670 0.00000
|
|
25 12D+2 0.03230 0.00000 0.00000 0.56035 0.00000
|
|
26 12D-2 0.00000 0.00000 0.56035 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.03667
|
|
28 13D+1 0.00000 0.00000 -0.09395 0.00000 0.00000
|
|
29 13D-1 0.01431 0.00000 0.00000 -0.09395 0.00000
|
|
30 13D+2 0.00778 0.00000 0.00000 0.09293 0.00000
|
|
31 13D-2 0.00000 0.00000 0.09293 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.30070
|
|
33 14D+1 0.00000 0.00000 0.53280 0.00000 0.00000
|
|
34 14D-1 -0.13848 0.00000 0.00000 0.53280 0.00000
|
|
35 14D+2 0.09651 0.00000 0.00000 0.03831 0.00000
|
|
36 14D-2 0.00000 0.00000 0.03831 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.24771
|
|
38 15F+1 0.00000 0.00000 -0.00723 0.00000 0.00000
|
|
39 15F-1 -0.00344 0.00000 0.00000 -0.00723 0.00000
|
|
40 15F+2 -0.01903 0.00000 0.00000 -0.12164 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.12164 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.07980 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.22065
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.43935
|
|
45 16F+1 0.00000 0.00000 -0.22228 0.00000 0.00000
|
|
46 16F-1 0.04344 0.00000 0.00000 -0.22228 0.00000
|
|
47 16F+2 -0.01967 0.00000 0.00000 -0.31116 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.31116 0.00000 0.00000
|
|
49 16F+3 0.00000 -0.06499 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.33369
|
|
51 2 H 1S 0.01585 0.00000 0.00000 -0.14092 0.02508
|
|
52 2S -0.01436 0.00000 0.00000 1.46757 -0.10172
|
|
53 3S 0.22028 0.00000 0.00000 3.71297 -0.33770
|
|
54 4S -0.03653 0.00000 0.00000 0.16111 -0.03257
|
|
55 5PX 0.00000 -0.05576 -0.00856 0.00000 0.00000
|
|
56 5PY 0.00578 0.00000 0.00000 0.08340 -0.01617
|
|
57 5PZ -0.01287 0.00000 0.00000 0.02867 -0.00050
|
|
58 6PX 0.00000 0.10783 0.05853 0.00000 0.00000
|
|
59 6PY -0.03546 0.00000 0.00000 -0.71580 0.08659
|
|
60 6PZ 0.03282 0.00000 0.00000 0.27523 0.01535
|
|
61 7PX 0.00000 0.48199 0.12769 0.00000 0.00000
|
|
62 7PY -0.13735 0.00000 0.00000 -1.22294 0.13027
|
|
63 7PZ 0.02718 0.00000 0.00000 0.14295 0.07052
|
|
64 8D 0 -0.49370 0.00000 0.00000 0.47633 0.43973
|
|
65 8D+1 0.00000 0.22090 -0.67288 0.00000 0.00000
|
|
66 8D-1 -0.44371 0.00000 0.00000 -0.03410 0.25329
|
|
67 8D+2 0.61399 0.00000 0.00000 0.17368 -0.43548
|
|
68 8D-2 0.00000 0.61850 -0.35969 0.00000 0.00000
|
|
69 9D 0 0.23562 0.00000 0.00000 -0.34845 -0.25952
|
|
70 9D+1 0.00000 -0.16504 0.31304 0.00000 0.00000
|
|
71 9D-1 0.24671 0.00000 0.00000 0.03064 -0.17245
|
|
72 9D+2 -0.36914 0.00000 0.00000 -0.16397 0.25971
|
|
73 9D-2 0.00000 -0.54482 0.12393 0.00000 0.00000
|
|
74 3 H 1S -0.00793 0.00000 -0.12204 0.07046 0.02508
|
|
75 2S 0.00718 0.00000 1.27096 -0.73379 -0.10172
|
|
76 3S -0.11014 0.00000 3.21552 -1.85648 -0.33770
|
|
77 4S 0.01827 0.00000 0.13952 -0.08055 -0.03257
|
|
78 5PX 0.00104 0.02788 0.06041 -0.03982 -0.01401
|
|
79 5PY 0.00757 0.04829 -0.03982 0.01443 0.00809
|
|
80 5PZ 0.00644 0.00000 0.02483 -0.01434 -0.00050
|
|
81 6PX 0.00929 -0.05392 -0.52221 0.33529 0.07499
|
|
82 6PY -0.01937 -0.09338 0.33529 -0.13505 -0.04330
|
|
83 6PZ -0.01641 0.00000 0.23836 -0.13762 0.01535
|
|
84 7PX 0.04601 -0.24099 -0.88528 0.58484 0.11281
|
|
85 7PY -0.05765 -0.41741 0.58484 -0.20997 -0.06513
|
|
86 7PZ -0.01359 0.00000 0.12380 -0.07148 0.07052
|
|
87 8D 0 0.24685 0.00000 0.41252 -0.23817 0.43973
|
|
88 8D+1 0.11660 -0.11045 -0.19379 -0.27660 0.21936
|
|
89 8D-1 -0.24175 -0.19131 -0.27660 -0.51318 -0.12665
|
|
90 8D+2 0.15687 -0.53564 -0.23096 -0.22634 0.21774
|
|
91 8D-2 -0.26392 -0.30925 0.04034 -0.23096 -0.37713
|
|
92 9D 0 -0.11781 0.00000 -0.30176 0.17422 -0.25952
|
|
93 9D+1 -0.05206 0.08252 0.10124 0.12228 -0.14934
|
|
94 9D-1 0.15655 0.14293 0.12228 0.24244 0.08622
|
|
95 9D+2 -0.10778 0.47182 0.12467 0.05195 -0.12985
|
|
96 9D-2 0.15090 0.27241 -0.09200 0.12467 0.22491
|
|
97 4 H 1S -0.00793 0.00000 0.12204 0.07046 0.02508
|
|
98 2S 0.00718 0.00000 -1.27096 -0.73379 -0.10172
|
|
99 3S -0.11014 0.00000 -3.21552 -1.85648 -0.33770
|
|
100 4S 0.01827 0.00000 -0.13952 -0.08055 -0.03257
|
|
101 5PX -0.00104 0.02788 0.06041 0.03982 0.01401
|
|
102 5PY 0.00757 -0.04829 0.03982 0.01443 0.00809
|
|
103 5PZ 0.00644 0.00000 -0.02483 -0.01434 -0.00050
|
|
104 6PX -0.00929 -0.05392 -0.52221 -0.33529 -0.07499
|
|
105 6PY -0.01937 0.09338 -0.33529 -0.13505 -0.04330
|
|
106 6PZ -0.01641 0.00000 -0.23836 -0.13762 0.01535
|
|
107 7PX -0.04601 -0.24099 -0.88528 -0.58484 -0.11281
|
|
108 7PY -0.05765 0.41741 -0.58484 -0.20997 -0.06513
|
|
109 7PZ -0.01359 0.00000 -0.12380 -0.07148 0.07052
|
|
110 8D 0 0.24685 0.00000 -0.41252 -0.23817 0.43973
|
|
111 8D+1 -0.11660 -0.11045 -0.19379 0.27660 -0.21936
|
|
112 8D-1 -0.24175 0.19131 0.27660 -0.51318 -0.12665
|
|
113 8D+2 0.15687 0.53564 0.23096 -0.22634 0.21774
|
|
114 8D-2 0.26392 -0.30925 0.04034 0.23096 0.37713
|
|
115 9D 0 -0.11781 0.00000 0.30176 0.17422 -0.25952
|
|
116 9D+1 0.05206 0.08252 0.10124 -0.12228 0.14934
|
|
117 9D-1 0.15655 -0.14293 -0.12228 0.24244 0.08622
|
|
118 9D+2 -0.10778 -0.47182 -0.12467 0.05195 -0.12985
|
|
119 9D-2 -0.15090 0.27241 -0.09200 -0.12467 -0.22491
|
|
101 102 103 104 105
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 4.12959 4.12959 4.19877 4.31446 4.43957
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00849 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.19637 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.62731 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.16468 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 3.23938 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 1.44972 0.00000
|
|
7 7PX 0.03357 0.00000 0.00000 0.00000 0.05584
|
|
8 7PY 0.00000 0.03357 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.07689 0.00000
|
|
10 8PX 0.23794 0.00000 0.00000 0.00000 1.06302
|
|
11 8PY 0.00000 0.23794 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.68541 0.00000
|
|
13 9PX 0.00266 0.00000 0.00000 0.00000 -0.08915
|
|
14 9PY 0.00000 0.00266 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.03074 0.00000
|
|
16 10PX 3.40309 0.00000 0.00000 0.00000 1.78165
|
|
17 10PY 0.00000 3.40309 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -2.45913 0.00000
|
|
19 11PX 0.31536 0.00000 0.00000 0.00000 0.07077
|
|
20 11PY 0.00000 0.31536 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.23709 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.91580 0.00000
|
|
23 12D+1 -0.38013 0.00000 0.00000 0.00000 -0.40366
|
|
24 12D-1 0.00000 -0.38013 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.05019 0.00000 0.00000 0.00000
|
|
26 12D-2 0.05019 0.00000 0.00000 0.00000 0.73009
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.23814 0.00000
|
|
28 13D+1 0.02662 0.00000 0.00000 0.00000 0.00164
|
|
29 13D-1 0.00000 0.02662 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.07584 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.07584 0.00000 0.00000 0.00000 -0.21929
|
|
32 14D 0 0.00000 0.00000 0.00000 0.60885 0.00000
|
|
33 14D+1 -0.58896 0.00000 0.00000 0.00000 -0.42240
|
|
34 14D-1 0.00000 -0.58896 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.08513 0.00000 0.00000 0.00000
|
|
36 14D-2 -0.08513 0.00000 0.00000 0.00000 0.26666
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.03071 0.00000
|
|
38 15F+1 0.37953 0.00000 0.00000 0.00000 -0.27499
|
|
39 15F-1 0.00000 0.37953 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.27318 0.00000 0.00000 0.00000
|
|
41 15F-2 0.27318 0.00000 0.00000 0.00000 0.00410
|
|
42 15F+3 0.00000 0.00000 0.61669 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00168 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.26055 0.00000
|
|
45 16F+1 -0.26821 0.00000 0.00000 0.00000 0.04635
|
|
46 16F-1 0.00000 -0.26821 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.21246 0.00000 0.00000 0.00000
|
|
48 16F-2 -0.21246 0.00000 0.00000 0.00000 -0.52899
|
|
49 16F+3 0.00000 0.00000 -0.53013 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.28311 0.00000
|
|
51 2 H 1S 0.00000 -0.16533 0.00000 -0.08418 0.00000
|
|
52 2S 0.00000 0.10111 0.00000 0.27883 0.00000
|
|
53 3S 0.00000 -3.35148 0.00000 -1.82782 0.00000
|
|
54 4S 0.00000 -0.34671 0.00000 -0.16384 0.00000
|
|
55 5PX 0.13492 0.00000 -0.07107 0.00000 0.93548
|
|
56 5PY 0.00000 -0.13411 0.00000 -0.64762 0.00000
|
|
57 5PZ 0.00000 0.12680 0.00000 -0.06333 0.00000
|
|
58 6PX -0.16219 0.00000 0.14216 0.00000 -1.15530
|
|
59 6PY 0.00000 0.31455 0.00000 0.72465 0.00000
|
|
60 6PZ 0.00000 -0.17368 0.00000 0.12081 0.00000
|
|
61 7PX -0.75184 0.00000 -0.33332 0.00000 -0.68155
|
|
62 7PY 0.00000 0.39629 0.00000 0.76719 0.00000
|
|
63 7PZ 0.00000 -0.90179 0.00000 0.23591 0.00000
|
|
64 8D 0 0.00000 0.48398 0.00000 -0.31920 0.00000
|
|
65 8D+1 0.59753 0.00000 0.65369 0.00000 -0.04003
|
|
66 8D-1 0.00000 -0.26561 0.00000 0.12085 0.00000
|
|
67 8D+2 0.00000 0.37281 0.00000 -0.23033 0.00000
|
|
68 8D-2 -0.32659 0.00000 -0.25594 0.00000 -0.29144
|
|
69 9D 0 0.00000 -0.23191 0.00000 0.32523 0.00000
|
|
70 9D+1 -0.36319 0.00000 -0.35530 0.00000 -0.25817
|
|
71 9D-1 0.00000 0.18638 0.00000 0.01645 0.00000
|
|
72 9D+2 0.00000 -0.16022 0.00000 0.37417 0.00000
|
|
73 9D-2 0.24699 0.00000 -0.03023 0.00000 0.51943
|
|
74 3 H 1S -0.14318 0.08267 0.00000 -0.08418 0.00177
|
|
75 2S 0.08757 -0.05056 0.00000 0.27883 0.08630
|
|
76 3S -2.90247 1.67574 0.00000 -1.82782 -1.36965
|
|
77 4S -0.30026 0.17335 0.00000 -0.16384 -0.07173
|
|
78 5PX -0.06685 0.11649 0.03554 -0.56085 0.21623
|
|
79 5PY 0.11649 0.06767 0.06155 0.32381 0.41526
|
|
80 5PZ 0.10981 -0.06340 0.00000 -0.06333 0.43793
|
|
81 6PX 0.19536 -0.20643 -0.07108 0.62756 -0.17923
|
|
82 6PY -0.20643 -0.04300 -0.12311 -0.36232 -0.56353
|
|
83 6PZ -0.15041 0.08684 0.00000 0.12081 -0.60313
|
|
84 7PX 0.10926 -0.49715 0.16666 0.66441 0.14411
|
|
85 7PY -0.49715 -0.46481 0.28866 -0.38359 -0.47669
|
|
86 7PZ -0.78097 0.45089 0.00000 0.23591 -0.19574
|
|
87 8D 0 0.41913 -0.24199 0.00000 -0.31920 -0.22084
|
|
88 8D+1 -0.04983 0.37375 -0.32684 0.10466 0.14705
|
|
89 8D-1 0.37375 0.38175 -0.56611 -0.06042 -0.10801
|
|
90 8D+2 -0.30285 -0.15174 0.22165 0.11517 -0.09335
|
|
91 8D-2 0.19796 -0.30285 0.12797 -0.19947 -0.12976
|
|
92 9D 0 -0.20084 0.11596 0.00000 0.32523 -0.04649
|
|
93 9D+1 0.04899 -0.23797 0.17765 0.01424 0.08580
|
|
94 9D-1 -0.23797 -0.22580 0.30770 -0.00822 -0.19859
|
|
95 9D+2 0.17633 0.14519 0.02618 -0.18708 0.20970
|
|
96 9D-2 -0.05842 0.17633 0.01511 0.32404 0.15622
|
|
97 4 H 1S 0.14318 0.08267 0.00000 -0.08418 -0.00177
|
|
98 2S -0.08757 -0.05056 0.00000 0.27883 -0.08630
|
|
99 3S 2.90247 1.67574 0.00000 -1.82782 1.36965
|
|
100 4S 0.30026 0.17335 0.00000 -0.16384 0.07173
|
|
101 5PX -0.06685 -0.11649 0.03554 0.56085 0.21623
|
|
102 5PY -0.11649 0.06767 -0.06155 0.32381 -0.41526
|
|
103 5PZ -0.10981 -0.06340 0.00000 -0.06333 -0.43793
|
|
104 6PX 0.19536 0.20643 -0.07108 -0.62756 -0.17923
|
|
105 6PY 0.20643 -0.04300 0.12311 -0.36232 0.56353
|
|
106 6PZ 0.15041 0.08684 0.00000 0.12081 0.60313
|
|
107 7PX 0.10926 0.49715 0.16666 -0.66441 0.14411
|
|
108 7PY 0.49715 -0.46481 -0.28866 -0.38359 0.47669
|
|
109 7PZ 0.78097 0.45089 0.00000 0.23591 0.19574
|
|
110 8D 0 -0.41913 -0.24199 0.00000 -0.31920 0.22084
|
|
111 8D+1 -0.04983 -0.37375 -0.32684 -0.10466 0.14705
|
|
112 8D-1 -0.37375 0.38175 0.56611 -0.06042 0.10801
|
|
113 8D+2 0.30285 -0.15174 -0.22165 0.11517 0.09335
|
|
114 8D-2 0.19796 0.30285 0.12797 0.19947 -0.12976
|
|
115 9D 0 0.20084 0.11596 0.00000 0.32523 0.04649
|
|
116 9D+1 0.04899 0.23797 0.17765 -0.01424 0.08580
|
|
117 9D-1 0.23797 -0.22580 -0.30770 -0.00822 0.19859
|
|
118 9D+2 -0.17633 0.14519 -0.02618 -0.18708 -0.20970
|
|
119 9D-2 -0.05842 -0.17633 0.01511 -0.32404 0.15622
|
|
106 107 108 109 110
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 4.43957 4.47545 4.52181 4.52181 4.54178
|
|
1 1 P 1S 0.00000 0.00070 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.59614 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.07035 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.16223 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 1.48381 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.27429 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.04822 0.00000 0.00000
|
|
8 7PY 0.05584 0.00000 0.00000 -0.04822 0.00000
|
|
9 7PZ 0.00000 -0.08742 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.54808 0.00000 0.00000
|
|
11 8PY 1.06302 0.00000 0.00000 -0.54808 0.00000
|
|
12 8PZ 0.00000 0.08734 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.12814 0.00000 0.00000
|
|
14 9PY -0.08915 0.00000 0.00000 0.12814 0.00000
|
|
15 9PZ 0.00000 0.11814 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.39870 0.00000 0.00000
|
|
17 10PY 1.78165 0.00000 0.00000 -0.39870 0.00000
|
|
18 10PZ 0.00000 1.41987 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.08240 0.00000 0.00000
|
|
20 11PY 0.07077 0.00000 0.00000 0.08240 0.00000
|
|
21 11PZ 0.00000 0.06429 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.68255 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.58024 0.00000 0.00000
|
|
24 12D-1 -0.40366 0.00000 0.00000 -0.58024 0.00000
|
|
25 12D+2 0.73009 0.00000 0.00000 0.97504 0.00000
|
|
26 12D-2 0.00000 0.00000 0.97504 0.00000 0.00000
|
|
27 13D 0 0.00000 0.20922 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.11803 0.00000 0.00000
|
|
29 13D-1 0.00164 0.00000 0.00000 0.11803 0.00000
|
|
30 13D+2 -0.21929 0.00000 0.00000 -0.16218 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.16218 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.80704 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.36715 0.00000 0.00000
|
|
34 14D-1 -0.42240 0.00000 0.00000 -0.36715 0.00000
|
|
35 14D+2 0.26666 0.00000 0.00000 0.48900 0.00000
|
|
36 14D-2 0.00000 0.00000 0.48900 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.36851 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.07763 0.00000 0.00000
|
|
39 15F-1 -0.27499 0.00000 0.00000 -0.07763 0.00000
|
|
40 15F+2 0.00410 0.00000 0.00000 0.14328 0.00000
|
|
41 15F-2 0.00000 0.00000 0.14328 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.05986
|
|
43 15F-3 0.00000 0.42438 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.26489 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.70208 0.00000 0.00000
|
|
46 16F-1 0.04635 0.00000 0.00000 0.70208 0.00000
|
|
47 16F+2 -0.52899 0.00000 0.00000 -0.27355 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.27355 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.57940
|
|
50 16F-3 0.00000 -0.20985 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00204 -0.02997 0.00000 -0.02679 0.00000
|
|
52 2S 0.09966 0.54734 0.00000 0.13749 0.00000
|
|
53 3S -1.58153 -0.91830 0.00000 0.92545 0.00000
|
|
54 4S -0.08283 -0.06211 0.00000 -0.02871 0.00000
|
|
55 5PX 0.00000 0.00000 0.24308 0.00000 -0.84620
|
|
56 5PY -0.02352 -0.21711 0.00000 -0.48013 0.00000
|
|
57 5PZ 0.50568 0.58973 0.00000 -0.95257 0.00000
|
|
58 6PX 0.00000 0.00000 -0.36498 0.00000 0.99651
|
|
59 6PY 0.14613 -0.02342 0.00000 0.51457 0.00000
|
|
60 6PZ -0.69643 -0.48139 0.00000 1.22379 0.00000
|
|
61 7PX 0.00000 0.00000 -0.51202 0.00000 0.45483
|
|
62 7PY 0.41933 0.14750 0.00000 0.03625 0.00000
|
|
63 7PZ -0.22602 -0.90034 0.00000 0.76424 0.00000
|
|
64 8D 0 -0.25500 0.14746 0.00000 -0.16065 0.00000
|
|
65 8D+1 0.00000 0.00000 0.02334 0.00000 -0.08123
|
|
66 8D-1 0.20941 -0.46818 0.00000 0.10851 0.00000
|
|
67 8D+2 -0.07587 -0.12461 0.00000 -0.07000 0.00000
|
|
68 8D-2 0.00000 0.00000 -0.36645 0.00000 0.00909
|
|
69 9D 0 -0.05368 -0.14237 0.00000 0.52007 0.00000
|
|
70 9D+1 0.00000 0.00000 -0.04272 0.00000 0.27499
|
|
71 9D-1 0.20046 0.49144 0.00000 -0.31407 0.00000
|
|
72 9D+2 0.03515 0.10063 0.00000 0.19607 0.00000
|
|
73 9D-2 0.00000 0.00000 0.28316 0.00000 -0.41449
|
|
74 3 H 1S -0.00102 -0.02997 -0.02320 0.01340 0.00000
|
|
75 2S -0.04983 0.54734 0.11907 -0.06874 0.00000
|
|
76 3S 0.79077 -0.91830 0.80146 -0.46273 0.00000
|
|
77 4S 0.04141 -0.06211 -0.02487 0.01436 0.00000
|
|
78 5PX 0.41526 -0.18802 -0.29933 0.31316 0.42310
|
|
79 5PY 0.69573 0.10855 0.31316 0.06228 0.73283
|
|
80 5PZ -0.25284 0.58973 -0.82495 0.47629 0.00000
|
|
81 6PX -0.56353 -0.02028 0.29468 -0.38086 -0.49825
|
|
82 6PY -0.82994 0.01171 -0.38086 -0.14509 -0.86300
|
|
83 6PZ 0.34821 -0.48139 1.05983 -0.61189 0.00000
|
|
84 7PX -0.47669 0.12774 -0.10082 -0.23741 -0.22741
|
|
85 7PY -0.40633 -0.07375 -0.23741 -0.37495 -0.39389
|
|
86 7PZ 0.11301 -0.90034 0.66185 -0.38212 0.00000
|
|
87 8D 0 0.12750 0.14746 -0.13913 0.08033 0.00000
|
|
88 8D+1 -0.10801 -0.40546 0.08722 -0.03688 0.04062
|
|
89 8D-1 0.02233 0.23409 -0.03688 0.04464 0.07035
|
|
90 8D+2 -0.23755 0.06230 -0.12837 -0.29233 -0.00787
|
|
91 8D-2 -0.09335 -0.10791 -0.14411 -0.12837 -0.00454
|
|
92 9D 0 0.02684 -0.14237 0.45040 -0.26004 0.00000
|
|
93 9D+1 -0.19859 0.42560 -0.24624 0.11750 -0.13749
|
|
94 9D-1 -0.14352 -0.24572 0.11750 -0.11056 -0.23815
|
|
95 9D+2 0.39836 -0.05031 0.03771 0.26139 0.35896
|
|
96 9D-2 0.20970 0.08715 0.21784 0.03771 0.20724
|
|
97 4 H 1S -0.00102 -0.02997 0.02320 0.01340 0.00000
|
|
98 2S -0.04983 0.54734 -0.11907 -0.06874 0.00000
|
|
99 3S 0.79077 -0.91830 -0.80146 -0.46273 0.00000
|
|
100 4S 0.04141 -0.06211 0.02487 0.01436 0.00000
|
|
101 5PX -0.41526 0.18802 -0.29933 -0.31316 0.42310
|
|
102 5PY 0.69573 0.10855 -0.31316 0.06228 -0.73283
|
|
103 5PZ -0.25284 0.58973 0.82495 0.47629 0.00000
|
|
104 6PX 0.56353 0.02028 0.29468 0.38086 -0.49825
|
|
105 6PY -0.82994 0.01171 0.38086 -0.14509 0.86300
|
|
106 6PZ 0.34821 -0.48139 -1.05983 -0.61189 0.00000
|
|
107 7PX 0.47669 -0.12774 -0.10082 0.23741 -0.22741
|
|
108 7PY -0.40633 -0.07375 0.23741 -0.37495 0.39389
|
|
109 7PZ 0.11301 -0.90034 -0.66185 -0.38212 0.00000
|
|
110 8D 0 0.12750 0.14746 0.13913 0.08033 0.00000
|
|
111 8D+1 0.10801 0.40546 0.08722 0.03688 0.04062
|
|
112 8D-1 0.02233 0.23409 0.03688 0.04464 -0.07035
|
|
113 8D+2 -0.23755 0.06230 0.12837 -0.29233 0.00787
|
|
114 8D-2 0.09335 0.10791 -0.14411 0.12837 -0.00454
|
|
115 9D 0 0.02684 -0.14237 -0.45040 -0.26004 0.00000
|
|
116 9D+1 0.19859 -0.42560 -0.24624 -0.11750 -0.13749
|
|
117 9D-1 -0.14352 -0.24572 -0.11750 -0.11056 0.23815
|
|
118 9D+2 0.39836 -0.05031 -0.03771 0.26139 -0.35896
|
|
119 9D-2 -0.20970 -0.08715 0.21784 -0.03771 0.20724
|
|
111 112 113 114 115
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.67001 4.74411 4.74411 4.80969 4.80969
|
|
1 1 P 1S -0.00280 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.02449 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.08511 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.05167 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.26846 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.42574 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.11539 0.00000 0.06188 0.00000
|
|
8 7PY 0.00000 0.00000 -0.11539 0.00000 0.06188
|
|
9 7PZ -0.15900 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.59526 0.00000 0.86260 0.00000
|
|
11 8PY 0.00000 0.00000 -0.59526 0.00000 0.86260
|
|
12 8PZ -1.53127 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.30264 0.00000 -0.44712 0.00000
|
|
14 9PY 0.00000 0.00000 0.30264 0.00000 -0.44712
|
|
15 9PZ 0.53414 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -1.97572 0.00000 -0.61170 0.00000
|
|
17 10PY 0.00000 0.00000 -1.97572 0.00000 -0.61170
|
|
18 10PZ -1.77257 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.14890 0.00000 -0.23722 0.00000
|
|
20 11PY 0.00000 0.00000 -0.14890 0.00000 -0.23722
|
|
21 11PZ -0.04510 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 2.18418 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 1.27680 0.00000 -1.15651 0.00000
|
|
24 12D-1 0.00000 0.00000 1.27680 0.00000 -1.15651
|
|
25 12D+2 0.00000 0.00000 -1.56774 0.00000 0.20646
|
|
26 12D-2 0.00000 -1.56774 0.00000 0.20646 0.00000
|
|
27 13D 0 0.07223 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.16589 0.00000 -0.21661 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.16589 0.00000 -0.21661
|
|
30 13D+2 0.00000 0.00000 -0.27608 0.00000 -0.17478
|
|
31 13D-2 0.00000 -0.27608 0.00000 -0.17478 0.00000
|
|
32 14D 0 0.48056 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.48932 0.00000 -0.02191 0.00000
|
|
34 14D-1 0.00000 0.00000 0.48932 0.00000 -0.02191
|
|
35 14D+2 0.00000 0.00000 -0.02295 0.00000 0.45973
|
|
36 14D-2 0.00000 -0.02295 0.00000 0.45973 0.00000
|
|
37 15F 0 -0.31648 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.41773 0.00000 0.38455 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.41773 0.00000 0.38455
|
|
40 15F+2 0.00000 0.00000 0.71307 0.00000 0.42176
|
|
41 15F-2 0.00000 0.71307 0.00000 0.42176 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.43059 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.65202 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.47117 0.00000 0.31482 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.47117 0.00000 0.31482
|
|
47 16F+2 0.00000 0.00000 0.36824 0.00000 -0.21753
|
|
48 16F-2 0.00000 0.36824 0.00000 -0.21753 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.17262 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.06746 0.00000 -0.03720 0.00000 -0.05255
|
|
52 2S 0.00924 0.00000 -0.31192 0.00000 -1.49429
|
|
53 3S -0.58815 0.00000 2.50052 0.00000 3.78457
|
|
54 4S -0.04260 0.00000 0.23754 0.00000 0.45745
|
|
55 5PX 0.00000 -0.58795 0.00000 0.46230 0.00000
|
|
56 5PY -0.41402 0.00000 0.52587 0.00000 0.94963
|
|
57 5PZ -0.51586 0.00000 0.11380 0.00000 -0.54951
|
|
58 6PX 0.00000 1.58472 0.00000 -0.80602 0.00000
|
|
59 6PY 0.87665 0.00000 -0.70673 0.00000 -0.38154
|
|
60 6PZ 1.13779 0.00000 -0.70442 0.00000 0.51781
|
|
61 7PX 0.00000 0.42154 0.00000 -0.55473 0.00000
|
|
62 7PY 0.37471 0.00000 -0.74310 0.00000 -1.31592
|
|
63 7PZ 0.32470 0.00000 0.20619 0.00000 0.75461
|
|
64 8D 0 0.39575 0.00000 -0.33684 0.00000 0.19533
|
|
65 8D+1 0.00000 0.21297 0.00000 0.08419 0.00000
|
|
66 8D-1 -0.29729 0.00000 0.40234 0.00000 0.16498
|
|
67 8D+2 0.21409 0.00000 0.05935 0.00000 0.29000
|
|
68 8D-2 0.00000 -0.71493 0.00000 0.19921 0.00000
|
|
69 9D 0 0.10969 0.00000 -0.24579 0.00000 -0.07009
|
|
70 9D+1 0.00000 0.17389 0.00000 -0.01857 0.00000
|
|
71 9D-1 -0.22264 0.00000 -0.16795 0.00000 -0.37871
|
|
72 9D+2 0.33098 0.00000 -0.09981 0.00000 -0.43915
|
|
73 9D-2 0.00000 -0.24812 0.00000 0.29565 0.00000
|
|
74 3 H 1S 0.06746 -0.03222 0.01860 -0.04551 0.02628
|
|
75 2S 0.00924 -0.27013 0.15596 -1.29410 0.74715
|
|
76 3S -0.58815 2.16551 -1.25026 3.27753 -1.89228
|
|
77 4S -0.04260 0.20571 -0.11877 0.39616 -0.22872
|
|
78 5PX -0.35855 0.24741 -0.48229 0.82780 -0.21102
|
|
79 5PY 0.20701 -0.48229 -0.30949 -0.21102 0.58413
|
|
80 5PZ -0.51586 0.09855 -0.05690 -0.47589 0.27476
|
|
81 6PX 0.75920 -0.13387 0.99223 -0.48766 -0.18380
|
|
82 6PY -0.43833 0.99223 1.01186 -0.18380 -0.69990
|
|
83 6PZ 1.13779 -0.61005 0.35221 0.44844 -0.25891
|
|
84 7PX 0.32451 -0.45194 0.50430 -1.12562 0.32961
|
|
85 7PY -0.18735 0.50430 0.13038 0.32961 -0.74503
|
|
86 7PZ 0.32470 0.17856 -0.10309 0.65351 -0.37730
|
|
87 8D 0 0.39575 -0.29171 0.16842 0.16916 -0.09767
|
|
88 8D+1 -0.25746 0.35499 -0.08200 0.14478 -0.03498
|
|
89 8D-1 0.14864 -0.08200 0.26031 -0.03498 0.10439
|
|
90 8D+2 -0.10704 -0.33527 -0.52136 -0.03931 0.22191
|
|
91 8D-2 0.18541 -0.13422 -0.33527 0.26731 -0.03931
|
|
92 9D 0 0.10969 -0.21286 0.12289 -0.06070 0.03504
|
|
93 9D+1 -0.19281 -0.08249 0.14802 -0.28868 0.15595
|
|
94 9D-1 0.11132 0.14802 0.08843 0.15595 -0.10860
|
|
95 9D+2 -0.16549 -0.06422 -0.21104 0.31818 0.11195
|
|
96 9D-2 0.28663 -0.13689 -0.06422 -0.25545 0.31818
|
|
97 4 H 1S 0.06746 0.03222 0.01860 0.04551 0.02628
|
|
98 2S 0.00924 0.27013 0.15596 1.29410 0.74715
|
|
99 3S -0.58815 -2.16551 -1.25026 -3.27753 -1.89228
|
|
100 4S -0.04260 -0.20571 -0.11877 -0.39616 -0.22872
|
|
101 5PX 0.35855 0.24741 0.48229 0.82780 0.21102
|
|
102 5PY 0.20701 0.48229 -0.30949 0.21102 0.58413
|
|
103 5PZ -0.51586 -0.09855 -0.05690 0.47589 0.27476
|
|
104 6PX -0.75920 -0.13387 -0.99223 -0.48766 0.18380
|
|
105 6PY -0.43833 -0.99223 1.01186 0.18380 -0.69990
|
|
106 6PZ 1.13779 0.61005 0.35221 -0.44844 -0.25891
|
|
107 7PX -0.32451 -0.45194 -0.50430 -1.12562 -0.32961
|
|
108 7PY -0.18735 -0.50430 0.13038 -0.32961 -0.74503
|
|
109 7PZ 0.32470 -0.17856 -0.10309 -0.65351 -0.37730
|
|
110 8D 0 0.39575 0.29171 0.16842 -0.16916 -0.09767
|
|
111 8D+1 0.25746 0.35499 0.08200 0.14478 0.03498
|
|
112 8D-1 0.14864 0.08200 0.26031 0.03498 0.10439
|
|
113 8D+2 -0.10704 0.33527 -0.52136 0.03931 0.22191
|
|
114 8D-2 -0.18541 -0.13422 0.33527 0.26731 0.03931
|
|
115 9D 0 0.10969 0.21286 0.12289 0.06070 0.03504
|
|
116 9D+1 0.19281 -0.08249 -0.14802 -0.28868 -0.15595
|
|
117 9D-1 0.11132 -0.14802 0.08843 -0.15595 -0.10860
|
|
118 9D+2 -0.16549 0.06422 -0.21104 -0.31818 0.11195
|
|
119 9D-2 -0.28663 -0.13689 0.06422 -0.25545 -0.31818
|
|
116 117 118 119
|
|
(A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.86221 5.33968 5.33968 8.41415
|
|
1 1 P 1S 0.00198 0.00000 0.00000 0.27121
|
|
2 2S -1.08350 0.00000 0.00000 5.54542
|
|
3 3S -1.55373 0.00000 0.00000 14.70633
|
|
4 4S 0.75424 0.00000 0.00000 -5.30181
|
|
5 5S 17.94817 0.00000 0.00000 -1.25249
|
|
6 6S 3.44607 0.00000 0.00000 -1.74358
|
|
7 7PX 0.00000 -0.20138 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.20138 0.00000
|
|
9 7PZ 0.01161 0.00000 0.00000 -0.28150
|
|
10 8PX 0.00000 -5.92422 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -5.92422 0.00000
|
|
12 8PZ -1.83034 0.00000 0.00000 -6.61767
|
|
13 9PX 0.00000 0.52654 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.52654 0.00000
|
|
15 9PZ -0.08306 0.00000 0.00000 0.64293
|
|
16 10PX 0.00000 -7.37912 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -7.37912 0.00000
|
|
18 10PZ -6.52437 0.00000 0.00000 3.06529
|
|
19 11PX 0.00000 -0.37246 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.37246 0.00000
|
|
21 11PZ -0.31302 0.00000 0.00000 0.30048
|
|
22 12D 0 -0.29112 0.00000 0.00000 -0.09159
|
|
23 12D+1 0.00000 3.91958 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 3.91958 0.00000
|
|
25 12D+2 0.00000 0.00000 2.49406 0.00000
|
|
26 12D-2 0.00000 2.49406 0.00000 0.00000
|
|
27 13D 0 0.02257 0.00000 0.00000 -0.14529
|
|
28 13D+1 0.00000 1.08601 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 1.08601 0.00000
|
|
30 13D+2 0.00000 0.00000 0.82733 0.00000
|
|
31 13D-2 0.00000 0.82733 0.00000 0.00000
|
|
32 14D 0 0.13739 0.00000 0.00000 -0.50696
|
|
33 14D+1 0.00000 1.49353 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 1.49353 0.00000
|
|
35 14D+2 0.00000 0.00000 0.76088 0.00000
|
|
36 14D-2 0.00000 0.76088 0.00000 0.00000
|
|
37 15F 0 0.12614 0.00000 0.00000 0.84792
|
|
38 15F+1 0.00000 -0.44088 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.44088 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.86626 0.00000
|
|
41 15F-2 0.00000 -0.86626 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.11788 0.00000 0.00000 -0.94083
|
|
44 16F 0 0.46558 0.00000 0.00000 -0.30029
|
|
45 16F+1 0.00000 -0.59050 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.59050 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.64184 0.00000
|
|
48 16F-2 0.00000 -0.64184 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.65162 0.00000 0.00000 0.36419
|
|
51 2 H 1S 0.56090 0.00000 -1.01748 0.48050
|
|
52 2S -2.56768 0.00000 6.96316 -3.28164
|
|
53 3S -6.05233 0.00000 9.26769 0.38506
|
|
54 4S -0.33395 0.00000 0.59878 0.11891
|
|
55 5PX 0.00000 0.02788 0.00000 0.00000
|
|
56 5PY -0.34494 0.00000 0.47802 -0.13698
|
|
57 5PZ 0.38847 0.00000 -0.14195 0.07068
|
|
58 6PX 0.00000 0.17778 0.00000 0.00000
|
|
59 6PY 1.28443 0.00000 -3.80924 2.68537
|
|
60 6PZ -0.93905 0.00000 2.02762 -1.61844
|
|
61 7PX 0.00000 0.33508 0.00000 0.00000
|
|
62 7PY 1.14463 0.00000 -1.90567 0.48353
|
|
63 7PZ -0.54391 0.00000 1.16371 -0.87681
|
|
64 8D 0 0.18208 0.00000 -0.12009 0.03958
|
|
65 8D+1 0.00000 -0.03460 0.00000 0.00000
|
|
66 8D-1 0.37187 0.00000 -0.89566 0.40285
|
|
67 8D+2 0.39698 0.00000 -0.74880 0.33334
|
|
68 8D-2 0.00000 -0.22990 0.00000 0.00000
|
|
69 9D 0 -0.13680 0.00000 -0.09735 0.08350
|
|
70 9D+1 0.00000 -0.14483 0.00000 0.00000
|
|
71 9D-1 -0.06276 0.00000 -0.33329 0.90537
|
|
72 9D+2 -0.08826 0.00000 -0.25326 0.68034
|
|
73 9D-2 0.00000 -0.07701 0.00000 0.00000
|
|
74 3 H 1S 0.56090 -0.88117 0.50874 0.48050
|
|
75 2S -2.56768 6.03027 -3.48158 -3.28164
|
|
76 3S -6.05233 8.02605 -4.63384 0.38506
|
|
77 4S -0.33395 0.51856 -0.29939 0.11891
|
|
78 5PX -0.29872 0.36549 -0.19492 -0.11863
|
|
79 5PY 0.17247 -0.19492 0.14042 0.06849
|
|
80 5PZ 0.38847 -0.12293 0.07097 0.07068
|
|
81 6PX 1.11235 -2.81248 1.72643 2.32560
|
|
82 6PY -0.64221 1.72643 -0.81897 -1.34268
|
|
83 6PZ -0.93905 1.75597 -1.01381 -1.61844
|
|
84 7PX 0.99128 -1.34549 0.97027 0.41875
|
|
85 7PY -0.57231 0.97027 -0.22511 -0.24177
|
|
86 7PZ -0.54391 1.00781 -0.58186 -0.87681
|
|
87 8D 0 0.18208 -0.10400 0.06005 0.03958
|
|
88 8D+1 0.32205 -0.68039 0.37285 0.34888
|
|
89 8D-1 -0.18594 0.37285 -0.24986 -0.20142
|
|
90 8D+2 -0.19849 0.22469 -0.35962 -0.16667
|
|
91 8D-2 0.34379 -0.61907 0.22469 0.28868
|
|
92 9D 0 -0.13680 -0.08431 0.04868 0.08350
|
|
93 9D+1 -0.05435 -0.28618 0.08161 0.78407
|
|
94 9D-1 0.03138 0.08161 -0.19194 -0.45268
|
|
95 9D+2 0.04413 0.07632 -0.12107 -0.34017
|
|
96 9D-2 -0.07643 -0.20920 0.07632 0.58919
|
|
97 4 H 1S 0.56090 0.88117 0.50874 0.48050
|
|
98 2S -2.56768 -6.03027 -3.48158 -3.28164
|
|
99 3S -6.05233 -8.02605 -4.63384 0.38506
|
|
100 4S -0.33395 -0.51856 -0.29939 0.11891
|
|
101 5PX 0.29872 0.36549 0.19492 0.11863
|
|
102 5PY 0.17247 0.19492 0.14042 0.06849
|
|
103 5PZ 0.38847 0.12293 0.07097 0.07068
|
|
104 6PX -1.11235 -2.81248 -1.72643 -2.32560
|
|
105 6PY -0.64221 -1.72643 -0.81897 -1.34268
|
|
106 6PZ -0.93905 -1.75597 -1.01381 -1.61844
|
|
107 7PX -0.99128 -1.34549 -0.97027 -0.41875
|
|
108 7PY -0.57231 -0.97027 -0.22511 -0.24177
|
|
109 7PZ -0.54391 -1.00781 -0.58186 -0.87681
|
|
110 8D 0 0.18208 0.10400 0.06005 0.03958
|
|
111 8D+1 -0.32205 -0.68039 -0.37285 -0.34888
|
|
112 8D-1 -0.18594 -0.37285 -0.24986 -0.20142
|
|
113 8D+2 -0.19849 -0.22469 -0.35962 -0.16667
|
|
114 8D-2 -0.34379 -0.61907 -0.22469 -0.28868
|
|
115 9D 0 -0.13680 0.08431 0.04868 0.08350
|
|
116 9D+1 0.05435 -0.28618 -0.08161 -0.78407
|
|
117 9D-1 0.03138 -0.08161 -0.19194 -0.45268
|
|
118 9D+2 0.04413 -0.07632 -0.12107 -0.34017
|
|
119 9D-2 0.07643 -0.20920 -0.07632 -0.58919
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08114
|
|
2 2S -0.29216 1.05600
|
|
3 3S 0.04182 -0.15622 0.30378
|
|
4 4S -0.01375 0.04574 0.03370 0.00789
|
|
5 5S 0.01862 -0.07507 0.17609 0.02188 0.13024
|
|
6 6S -0.00125 0.00427 -0.00796 -0.00054 0.00220
|
|
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 -0.00335 0.01431 -0.02701 -0.00737 -0.04430
|
|
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 0.00804 -0.03237 0.07644 0.01226 0.11291
|
|
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 0.00282 -0.01055 0.02125 0.00314 0.03295
|
|
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 0.01069 -0.04026 0.08378 0.01163 0.09301
|
|
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 0.00096 -0.00369 0.00795 0.00104 0.00740
|
|
22 12D 0 -0.00004 0.00026 -0.00041 -0.00006 -0.00040
|
|
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 -0.00011 0.00039 -0.00154 -0.00019 -0.00077
|
|
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 -0.00026 0.00096 -0.00197 -0.00030 -0.00271
|
|
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 0.00025 -0.00092 0.00191 0.00013 -0.00064
|
|
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 -0.00035 0.00131 -0.00281 -0.00025 -0.00016
|
|
44 16F 0 -0.00014 0.00048 -0.00116 -0.00014 -0.00071
|
|
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 0.00010 -0.00035 0.00079 0.00008 0.00019
|
|
51 2 H 1S 0.00312 -0.01173 0.02361 0.00196 -0.00053
|
|
52 2S 0.00425 -0.01607 0.03299 0.00253 -0.00538
|
|
53 3S 0.00147 -0.00436 0.00357 -0.00037 -0.01039
|
|
54 4S 0.00021 -0.00074 0.00147 0.00014 0.00032
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.00030 0.00114 -0.00232 -0.00021 -0.00026
|
|
57 5PZ 0.00027 -0.00104 0.00221 0.00025 0.00122
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY -0.00040 0.00166 -0.00394 -0.00037 -0.00042
|
|
60 6PZ 0.00063 -0.00243 0.00528 0.00063 0.00367
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY -0.00032 0.00099 -0.00081 -0.00009 -0.00118
|
|
63 7PZ -0.00008 0.00040 -0.00152 -0.00021 -0.00122
|
|
64 8D 0 0.00001 -0.00006 0.00007 0.00002 0.00028
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.00014 0.00049 -0.00098 -0.00010 -0.00033
|
|
67 8D+2 -0.00008 0.00027 -0.00059 -0.00005 0.00004
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00007 -0.00023 0.00031 0.00003 0.00022
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00005 -0.00014 0.00042 0.00003 -0.00012
|
|
72 9D+2 0.00005 -0.00014 0.00027 0.00001 -0.00022
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00312 -0.01173 0.02361 0.00196 -0.00053
|
|
75 2S 0.00425 -0.01607 0.03299 0.00253 -0.00538
|
|
76 3S 0.00147 -0.00436 0.00357 -0.00037 -0.01039
|
|
77 4S 0.00021 -0.00074 0.00147 0.00014 0.00032
|
|
78 5PX -0.00026 0.00099 -0.00201 -0.00018 -0.00023
|
|
79 5PY 0.00015 -0.00057 0.00116 0.00010 0.00013
|
|
80 5PZ 0.00027 -0.00104 0.00221 0.00025 0.00122
|
|
81 6PX -0.00034 0.00143 -0.00341 -0.00032 -0.00036
|
|
82 6PY 0.00020 -0.00083 0.00197 0.00019 0.00021
|
|
83 6PZ 0.00063 -0.00243 0.00528 0.00063 0.00367
|
|
84 7PX -0.00027 0.00086 -0.00070 -0.00008 -0.00102
|
|
85 7PY 0.00016 -0.00050 0.00041 0.00004 0.00059
|
|
86 7PZ -0.00008 0.00040 -0.00152 -0.00021 -0.00122
|
|
87 8D 0 0.00001 -0.00006 0.00007 0.00002 0.00028
|
|
88 8D+1 -0.00012 0.00043 -0.00085 -0.00008 -0.00029
|
|
89 8D-1 0.00007 -0.00025 0.00049 0.00005 0.00017
|
|
90 8D+2 0.00004 -0.00014 0.00030 0.00002 -0.00002
|
|
91 8D-2 -0.00007 0.00023 -0.00051 -0.00004 0.00003
|
|
92 9D 0 0.00007 -0.00023 0.00031 0.00003 0.00022
|
|
93 9D+1 0.00004 -0.00012 0.00036 0.00003 -0.00010
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109 7PZ 0.00001 -0.00035 -0.00047 -0.00013 -0.00002
|
|
110 8D 0 0.00000 0.00001 -0.00001 -0.00002 0.00000
|
|
111 8D+1 0.00000 0.00032 0.00049 0.00020 0.00001
|
|
112 8D-1 0.00000 0.00018 0.00028 0.00011 0.00001
|
|
113 8D+2 0.00000 0.00011 0.00018 0.00008 0.00000
|
|
114 8D-2 0.00000 0.00018 0.00031 0.00014 0.00001
|
|
115 9D 0 0.00000 -0.00007 -0.00011 -0.00006 0.00000
|
|
116 9D+1 0.00000 -0.00058 -0.00089 -0.00040 -0.00002
|
|
117 9D-1 0.00000 -0.00033 -0.00052 -0.00023 -0.00001
|
|
118 9D+2 0.00000 -0.00029 -0.00045 -0.00020 -0.00001
|
|
119 9D-2 0.00000 -0.00050 -0.00078 -0.00035 -0.00002
|
|
101 102 103 104 105
|
|
101 5PX 0.00009
|
|
102 5PY 0.00004 0.00003
|
|
103 5PZ 0.00006 0.00003 0.00006
|
|
104 6PX 0.00006 0.00002 0.00001 0.00016
|
|
105 6PY 0.00002 0.00004 0.00000 0.00006 0.00010
|
|
106 6PZ 0.00005 0.00003 0.00007 0.00001 0.00000
|
|
107 7PX -0.00003 0.00000 0.00000 -0.00005 0.00002
|
|
108 7PY 0.00000 -0.00003 0.00000 0.00002 -0.00007
|
|
109 7PZ -0.00001 -0.00001 -0.00003 0.00001 0.00001
|
|
110 8D 0 0.00000 0.00000 0.00001 -0.00002 -0.00001
|
|
111 8D+1 0.00002 0.00001 0.00001 0.00002 0.00001
|
|
112 8D-1 0.00001 0.00001 0.00001 0.00001 0.00001
|
|
113 8D+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
114 8D-2 0.00001 0.00001 0.00000 0.00002 0.00002
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001
|
|
117 9D-1 -0.00002 -0.00001 -0.00001 -0.00001 0.00001
|
|
118 9D+2 -0.00002 0.00000 -0.00001 -0.00001 0.00000
|
|
119 9D-2 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001
|
|
106 107 108 109 110
|
|
106 6PZ 0.00013
|
|
107 7PX 0.00002 0.00005
|
|
108 7PY 0.00001 -0.00004 0.00009
|
|
109 7PZ -0.00005 -0.00001 -0.00001 0.00002
|
|
110 8D 0 0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
111 8D+1 0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
113 8D+2 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
117 9D-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
119 9D-2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 8D+1 0.00000
|
|
112 8D-1 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00001
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 9D+1 0.00001
|
|
117 9D-1 0.00000 0.00001
|
|
118 9D+2 0.00000 0.00001 0.00001
|
|
119 9D-2 0.00001 0.00000 0.00000 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08114
|
|
2 2S -0.29216 1.05600
|
|
3 3S 0.04182 -0.15622 0.30378
|
|
4 4S -0.01375 0.04574 0.03370 0.00789
|
|
5 5S 0.01862 -0.07507 0.17609 0.02188 0.13024
|
|
6 6S -0.00125 0.00427 -0.00796 -0.00054 0.00220
|
|
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 -0.00335 0.01431 -0.02701 -0.00737 -0.04430
|
|
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 0.00804 -0.03237 0.07644 0.01226 0.11291
|
|
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 0.00282 -0.01055 0.02125 0.00314 0.03295
|
|
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 0.01069 -0.04026 0.08378 0.01163 0.09301
|
|
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 0.00096 -0.00369 0.00795 0.00104 0.00740
|
|
22 12D 0 -0.00004 0.00026 -0.00041 -0.00006 -0.00040
|
|
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 -0.00011 0.00039 -0.00154 -0.00019 -0.00077
|
|
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 -0.00026 0.00096 -0.00197 -0.00030 -0.00271
|
|
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 0.00025 -0.00092 0.00191 0.00013 -0.00064
|
|
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 -0.00035 0.00131 -0.00281 -0.00025 -0.00016
|
|
44 16F 0 -0.00014 0.00048 -0.00116 -0.00014 -0.00071
|
|
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 0.00010 -0.00035 0.00079 0.00008 0.00019
|
|
51 2 H 1S 0.00312 -0.01173 0.02361 0.00196 -0.00053
|
|
52 2S 0.00425 -0.01607 0.03299 0.00253 -0.00538
|
|
53 3S 0.00147 -0.00436 0.00357 -0.00037 -0.01039
|
|
54 4S 0.00021 -0.00074 0.00147 0.00014 0.00032
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.00030 0.00114 -0.00232 -0.00021 -0.00026
|
|
57 5PZ 0.00027 -0.00104 0.00221 0.00025 0.00122
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY -0.00040 0.00166 -0.00394 -0.00037 -0.00042
|
|
60 6PZ 0.00063 -0.00243 0.00528 0.00063 0.00367
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY -0.00032 0.00099 -0.00081 -0.00009 -0.00118
|
|
63 7PZ -0.00008 0.00040 -0.00152 -0.00021 -0.00122
|
|
64 8D 0 0.00001 -0.00006 0.00007 0.00002 0.00028
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.00014 0.00049 -0.00098 -0.00010 -0.00033
|
|
67 8D+2 -0.00008 0.00027 -0.00059 -0.00005 0.00004
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00007 -0.00023 0.00031 0.00003 0.00022
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00005 -0.00014 0.00042 0.00003 -0.00012
|
|
72 9D+2 0.00005 -0.00014 0.00027 0.00001 -0.00022
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00312 -0.01173 0.02361 0.00196 -0.00053
|
|
75 2S 0.00425 -0.01607 0.03299 0.00253 -0.00538
|
|
76 3S 0.00147 -0.00436 0.00357 -0.00037 -0.01039
|
|
77 4S 0.00021 -0.00074 0.00147 0.00014 0.00032
|
|
78 5PX -0.00026 0.00099 -0.00201 -0.00018 -0.00023
|
|
79 5PY 0.00015 -0.00057 0.00116 0.00010 0.00013
|
|
80 5PZ 0.00027 -0.00104 0.00221 0.00025 0.00122
|
|
81 6PX -0.00034 0.00143 -0.00341 -0.00032 -0.00036
|
|
82 6PY 0.00020 -0.00083 0.00197 0.00019 0.00021
|
|
83 6PZ 0.00063 -0.00243 0.00528 0.00063 0.00367
|
|
84 7PX -0.00027 0.00086 -0.00070 -0.00008 -0.00102
|
|
85 7PY 0.00016 -0.00050 0.00041 0.00004 0.00059
|
|
86 7PZ -0.00008 0.00040 -0.00152 -0.00021 -0.00122
|
|
87 8D 0 0.00001 -0.00006 0.00007 0.00002 0.00028
|
|
88 8D+1 -0.00012 0.00043 -0.00085 -0.00008 -0.00029
|
|
89 8D-1 0.00007 -0.00025 0.00049 0.00005 0.00017
|
|
90 8D+2 0.00004 -0.00014 0.00030 0.00002 -0.00002
|
|
91 8D-2 -0.00007 0.00023 -0.00051 -0.00004 0.00003
|
|
92 9D 0 0.00007 -0.00023 0.00031 0.00003 0.00022
|
|
93 9D+1 0.00004 -0.00012 0.00036 0.00003 -0.00010
|
|
94 9D-1 -0.00002 0.00007 -0.00021 -0.00002 0.00006
|
|
95 9D+2 -0.00003 0.00007 -0.00013 -0.00001 0.00011
|
|
96 9D-2 0.00005 -0.00012 0.00023 0.00001 -0.00019
|
|
97 4 H 1S 0.00312 -0.01173 0.02361 0.00196 -0.00053
|
|
98 2S 0.00425 -0.01607 0.03299 0.00253 -0.00538
|
|
99 3S 0.00147 -0.00436 0.00357 -0.00037 -0.01039
|
|
100 4S 0.00021 -0.00074 0.00147 0.00014 0.00032
|
|
101 5PX 0.00026 -0.00099 0.00201 0.00018 0.00023
|
|
102 5PY 0.00015 -0.00057 0.00116 0.00010 0.00013
|
|
103 5PZ 0.00027 -0.00104 0.00221 0.00025 0.00122
|
|
104 6PX 0.00034 -0.00143 0.00341 0.00032 0.00036
|
|
105 6PY 0.00020 -0.00083 0.00197 0.00019 0.00021
|
|
106 6PZ 0.00063 -0.00243 0.00528 0.00063 0.00367
|
|
107 7PX 0.00027 -0.00086 0.00070 0.00008 0.00102
|
|
108 7PY 0.00016 -0.00050 0.00041 0.00004 0.00059
|
|
109 7PZ -0.00008 0.00040 -0.00152 -0.00021 -0.00122
|
|
110 8D 0 0.00001 -0.00006 0.00007 0.00002 0.00028
|
|
111 8D+1 0.00012 -0.00043 0.00085 0.00008 0.00029
|
|
112 8D-1 0.00007 -0.00025 0.00049 0.00005 0.00017
|
|
113 8D+2 0.00004 -0.00014 0.00030 0.00002 -0.00002
|
|
114 8D-2 0.00007 -0.00023 0.00051 0.00004 -0.00003
|
|
115 9D 0 0.00007 -0.00023 0.00031 0.00003 0.00022
|
|
116 9D+1 -0.00004 0.00012 -0.00036 -0.00003 0.00010
|
|
117 9D-1 -0.00002 0.00007 -0.00021 -0.00002 0.00006
|
|
118 9D+2 -0.00003 0.00007 -0.00013 -0.00001 0.00011
|
|
119 9D-2 -0.00005 0.00012 -0.00023 -0.00001 0.00019
|
|
6 7 8 9 10
|
|
6 6S 0.00187
|
|
7 7PX 0.00000 0.94887
|
|
8 7PY 0.00000 0.00000 0.94887
|
|
9 7PZ -0.00779 0.00000 0.00000 0.96239
|
|
10 8PX 0.00000 -0.06646 0.00000 0.00000 0.13254
|
|
11 8PY 0.00000 0.00000 -0.06646 0.00000 0.00000
|
|
12 8PZ 0.01473 0.00000 0.00000 -0.08992 0.00000
|
|
13 9PX 0.00000 0.05981 0.00000 0.00000 0.03511
|
|
14 9PY 0.00000 0.00000 0.05981 0.00000 0.00000
|
|
15 9PZ 0.00436 0.00000 0.00000 0.04871 0.00000
|
|
16 10PX 0.00000 -0.03249 0.00000 0.00000 0.07039
|
|
17 10PY 0.00000 0.00000 -0.03249 0.00000 0.00000
|
|
18 10PZ 0.00864 0.00000 0.00000 -0.05729 0.00000
|
|
19 11PX 0.00000 -0.00028 0.00000 0.00000 -0.00013
|
|
20 11PY 0.00000 0.00000 -0.00028 0.00000 0.00000
|
|
21 11PZ 0.00047 0.00000 0.00000 -0.00395 0.00000
|
|
22 12D 0 -0.00003 0.00000 0.00000 0.00240 0.00000
|
|
23 12D+1 0.00000 0.01487 0.00000 0.00000 -0.02511
|
|
24 12D-1 0.00000 0.00000 0.01487 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00934 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00934 0.00000 0.00000 -0.01883
|
|
27 13D 0 0.00007 0.00000 0.00000 -0.00098 0.00000
|
|
28 13D+1 0.00000 0.00809 0.00000 0.00000 -0.02046
|
|
29 13D-1 0.00000 0.00000 0.00809 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00686 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00686 0.00000 0.00000 -0.01564
|
|
32 14D 0 -0.00033 0.00000 0.00000 0.00146 0.00000
|
|
33 14D+1 0.00000 0.00386 0.00000 0.00000 -0.00816
|
|
34 14D-1 0.00000 0.00000 0.00386 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00118 0.00000 0.00000 -0.00201
|
|
37 15F 0 -0.00048 0.00000 0.00000 0.00154 0.00000
|
|
38 15F+1 0.00000 -0.00102 0.00000 0.00000 0.00188
|
|
39 15F-1 0.00000 0.00000 -0.00102 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.00305 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.00305 0.00000 0.00000 0.00688
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00043 0.00000 0.00000 -0.00122 0.00000
|
|
44 16F 0 0.00002 0.00000 0.00000 0.00011 0.00000
|
|
45 16F+1 0.00000 -0.00147 0.00000 0.00000 0.00177
|
|
46 16F-1 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.00116 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.00116 0.00000 0.00000 0.00122
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.00009 0.00000 0.00000 0.00005 0.00000
|
|
51 2 H 1S -0.00409 0.00000 -0.02511 0.01367 0.00000
|
|
52 2S -0.00685 0.00000 -0.03372 0.02352 0.00000
|
|
53 3S -0.00312 0.00000 -0.01573 0.01336 0.00000
|
|
54 4S -0.00017 0.00000 -0.00063 0.00055 0.00000
|
|
55 5PX 0.00000 -0.00055 0.00000 0.00000 0.00108
|
|
56 5PY 0.00033 0.00000 0.00118 -0.00107 0.00000
|
|
57 5PZ -0.00007 0.00000 -0.00103 -0.00017 0.00000
|
|
58 6PX 0.00000 -0.00046 0.00000 0.00000 0.00292
|
|
59 6PY 0.00056 0.00000 -0.00158 -0.00097 0.00000
|
|
60 6PZ 0.00001 0.00000 -0.00036 -0.00078 0.00000
|
|
61 7PX 0.00000 0.00204 0.00000 0.00000 -0.00396
|
|
62 7PY -0.00015 0.00000 -0.00005 0.00108 0.00000
|
|
63 7PZ -0.00004 0.00000 0.00038 0.00043 0.00000
|
|
64 8D 0 0.00006 0.00000 -0.00013 -0.00031 0.00000
|
|
65 8D+1 0.00000 -0.00016 0.00000 0.00000 0.00031
|
|
66 8D-1 0.00008 0.00000 0.00035 -0.00020 0.00000
|
|
67 8D+2 0.00011 0.00000 0.00009 -0.00042 0.00000
|
|
68 8D-2 0.00000 0.00026 0.00000 0.00000 -0.00058
|
|
69 9D 0 0.00000 0.00000 0.00022 0.00022 0.00000
|
|
70 9D+1 0.00000 -0.00028 0.00000 0.00000 0.00070
|
|
71 9D-1 -0.00010 0.00000 -0.00038 0.00006 0.00000
|
|
72 9D+2 -0.00010 0.00000 -0.00009 0.00067 0.00000
|
|
73 9D-2 0.00000 -0.00099 0.00000 0.00000 0.00062
|
|
74 3 H 1S -0.00409 -0.02174 0.01255 0.01367 0.04926
|
|
75 2S -0.00685 -0.02920 0.01686 0.02352 0.07306
|
|
76 3S -0.00312 -0.01363 0.00787 0.01336 0.03201
|
|
77 4S -0.00017 -0.00054 0.00031 0.00055 0.00182
|
|
78 5PX 0.00028 0.00075 -0.00075 -0.00093 -0.00167
|
|
79 5PY -0.00016 -0.00075 -0.00012 0.00053 0.00159
|
|
80 5PZ -0.00007 -0.00089 0.00051 -0.00017 0.00200
|
|
81 6PX 0.00048 -0.00130 0.00048 -0.00084 0.00186
|
|
82 6PY -0.00028 0.00048 -0.00074 0.00048 0.00061
|
|
83 6PZ 0.00001 -0.00031 0.00018 -0.00078 0.00167
|
|
84 7PX -0.00013 0.00047 0.00090 0.00094 -0.00084
|
|
85 7PY 0.00008 0.00090 0.00152 -0.00054 -0.00180
|
|
86 7PZ -0.00004 0.00033 -0.00019 0.00043 -0.00082
|
|
87 8D 0 0.00006 -0.00011 0.00006 -0.00031 0.00025
|
|
88 8D+1 0.00007 0.00022 -0.00022 -0.00017 -0.00023
|
|
89 8D-1 -0.00004 -0.00022 -0.00004 0.00010 0.00031
|
|
90 8D+2 -0.00005 0.00007 0.00022 0.00021 -0.00028
|
|
91 8D-2 0.00009 0.00013 0.00007 -0.00037 -0.00010
|
|
92 9D 0 0.00000 0.00019 -0.00011 0.00022 -0.00015
|
|
93 9D+1 -0.00009 -0.00036 0.00005 0.00005 0.00096
|
|
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|
84 7PX 0.00032 0.00001 -0.00003 0.00000 0.00000
|
|
85 7PY -0.00018 -0.00001 0.00000 -0.00003 0.00000
|
|
86 7PZ -0.00013 -0.00002 0.00001 -0.00001 -0.00003
|
|
87 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00001
|
|
88 8D+1 -0.00020 -0.00001 0.00002 -0.00001 -0.00001
|
|
89 8D-1 0.00011 0.00001 -0.00001 0.00001 0.00001
|
|
90 8D+2 0.00008 0.00000 -0.00001 0.00000 0.00000
|
|
91 8D-2 -0.00014 -0.00001 0.00001 -0.00001 0.00000
|
|
92 9D 0 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00040 0.00002 -0.00003 0.00002 0.00002
|
|
94 9D-1 -0.00023 -0.00001 0.00002 -0.00001 -0.00001
|
|
95 9D+2 -0.00020 -0.00001 0.00002 0.00000 -0.00001
|
|
96 9D-2 0.00035 0.00002 -0.00002 0.00002 0.00002
|
|
97 4 H 1S -0.00133 -0.00007 -0.00035 -0.00026 -0.00029
|
|
98 2S -0.00049 -0.00004 -0.00063 -0.00033 -0.00044
|
|
99 3S 0.00041 -0.00004 -0.00026 -0.00015 -0.00027
|
|
100 4S -0.00004 0.00000 -0.00002 -0.00001 -0.00001
|
|
101 5PX 0.00026 0.00002 -0.00004 0.00000 0.00001
|
|
102 5PY -0.00015 -0.00001 0.00000 0.00000 -0.00002
|
|
103 5PZ -0.00027 -0.00001 -0.00001 -0.00002 0.00000
|
|
104 6PX 0.00130 0.00008 -0.00011 0.00007 0.00006
|
|
105 6PY -0.00007 0.00000 -0.00001 0.00002 -0.00002
|
|
106 6PZ -0.00048 0.00000 -0.00001 -0.00001 0.00002
|
|
107 7PX -0.00072 -0.00003 0.00005 -0.00002 -0.00002
|
|
108 7PY 0.00069 0.00004 -0.00005 0.00001 0.00005
|
|
109 7PZ 0.00026 0.00001 -0.00001 0.00001 0.00000
|
|
110 8D 0 -0.00015 -0.00001 0.00001 -0.00001 0.00000
|
|
111 8D+1 0.00009 0.00001 -0.00001 0.00000 0.00001
|
|
112 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00021 0.00001 -0.00002 0.00001 0.00001
|
|
114 8D-2 0.00009 0.00001 -0.00001 0.00001 0.00000
|
|
115 9D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 0.00007 0.00000 0.00000 0.00000 0.00001
|
|
117 9D-1 -0.00015 -0.00001 0.00001 0.00000 -0.00001
|
|
118 9D+2 -0.00016 -0.00001 0.00001 0.00000 -0.00001
|
|
119 9D-2 0.00003 0.00000 0.00000 0.00000 0.00001
|
|
81 82 83 84 85
|
|
81 6PX 0.00016
|
|
82 6PY -0.00006 0.00010
|
|
83 6PZ -0.00001 0.00000 0.00013
|
|
84 7PX -0.00005 -0.00002 -0.00002 0.00005
|
|
85 7PY -0.00002 -0.00007 0.00001 0.00004 0.00009
|
|
86 7PZ -0.00001 0.00001 -0.00005 0.00001 -0.00001
|
|
87 8D 0 0.00002 -0.00001 0.00001 -0.00001 0.00000
|
|
88 8D+1 0.00002 -0.00001 -0.00002 -0.00001 0.00000
|
|
89 8D-1 -0.00001 0.00001 0.00001 0.00000 -0.00001
|
|
90 8D+2 -0.00002 0.00000 0.00000 0.00001 0.00001
|
|
91 8D-2 0.00002 -0.00002 0.00000 0.00000 0.00001
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 -0.00001 0.00001 0.00001 0.00000 -0.00001
|
|
94 9D-1 0.00001 0.00001 -0.00001 -0.00001 -0.00001
|
|
95 9D+2 0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
96 9D-2 -0.00001 0.00001 0.00001 0.00000 -0.00001
|
|
97 4 H 1S -0.00191 -0.00015 -0.00031 0.00096 0.00114
|
|
98 2S -0.00302 -0.00013 -0.00058 0.00151 0.00165
|
|
99 3S -0.00130 -0.00007 -0.00048 0.00072 0.00069
|
|
100 4S -0.00008 0.00000 0.00000 0.00003 0.00004
|
|
101 5PX -0.00011 0.00001 0.00001 0.00005 0.00005
|
|
102 5PY -0.00007 0.00002 -0.00001 0.00002 0.00001
|
|
103 5PZ -0.00006 -0.00002 0.00002 0.00002 0.00005
|
|
104 6PX -0.00011 0.00007 0.00005 0.00002 -0.00003
|
|
105 6PY -0.00007 0.00009 -0.00001 -0.00001 -0.00006
|
|
106 6PZ -0.00005 -0.00001 0.00009 0.00000 0.00006
|
|
107 7PX 0.00002 0.00001 0.00000 -0.00003 -0.00002
|
|
108 7PY 0.00003 -0.00006 0.00006 0.00002 0.00005
|
|
109 7PZ 0.00001 0.00001 -0.00003 0.00000 -0.00003
|
|
110 8D 0 0.00001 -0.00001 0.00000 0.00000 0.00001
|
|
111 8D+1 -0.00003 0.00001 0.00001 0.00001 0.00001
|
|
112 8D-1 -0.00002 0.00001 0.00000 0.00000 0.00000
|
|
113 8D+2 -0.00001 0.00000 0.00001 0.00001 0.00000
|
|
114 8D-2 -0.00002 0.00002 0.00000 0.00000 -0.00001
|
|
115 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
116 9D+1 0.00004 -0.00001 0.00001 -0.00001 -0.00001
|
|
117 9D-1 0.00002 0.00001 0.00000 -0.00002 -0.00002
|
|
118 9D+2 0.00002 0.00001 0.00000 -0.00001 -0.00001
|
|
119 9D-2 0.00003 -0.00001 0.00001 -0.00001 -0.00001
|
|
86 87 88 89 90
|
|
86 7PZ 0.00002
|
|
87 8D 0 -0.00001 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000
|
|
89 8D-1 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 -0.00001 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
|
|
97 4 H 1S 0.00025 -0.00018 -0.00015 -0.00004 0.00031
|
|
98 2S 0.00043 -0.00029 -0.00024 -0.00005 0.00049
|
|
99 3S 0.00026 -0.00015 -0.00009 -0.00003 0.00021
|
|
100 4S 0.00001 -0.00001 -0.00001 0.00000 0.00001
|
|
101 5PX 0.00001 -0.00001 -0.00001 0.00000 0.00002
|
|
102 5PY 0.00001 -0.00001 0.00000 0.00000 0.00001
|
|
103 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
104 6PX -0.00001 -0.00001 -0.00003 0.00002 0.00001
|
|
105 6PY 0.00001 -0.00001 -0.00001 0.00001 0.00000
|
|
106 6PZ -0.00003 0.00000 -0.00001 0.00000 0.00001
|
|
107 7PX 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
108 7PY -0.00003 0.00001 -0.00001 0.00000 0.00000
|
|
109 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 -0.00001 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 0.00001
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
97 4 H 1S -0.00011 0.00004 -0.00014 -0.00022 -0.00021
|
|
98 2S -0.00020 0.00005 -0.00017 -0.00035 -0.00034
|
|
99 3S -0.00009 0.00001 -0.00007 -0.00015 -0.00016
|
|
100 4S -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
101 5PX -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
102 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
103 5PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001
|
|
104 6PX -0.00002 0.00000 0.00004 -0.00002 -0.00002
|
|
105 6PY -0.00002 0.00000 0.00001 0.00001 0.00001
|
|
106 6PZ 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
107 7PX 0.00000 0.00000 -0.00001 0.00002 0.00001
|
|
108 7PY 0.00001 0.00000 0.00001 -0.00002 -0.00001
|
|
109 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 8D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 9D-2 0.00001
|
|
97 4 H 1S -0.00008 0.03350
|
|
98 2S -0.00009 0.05128 0.07888
|
|
99 3S -0.00003 0.02247 0.03484 0.01589
|
|
100 4S 0.00000 0.00128 0.00196 0.00084 0.00005
|
|
101 5PX 0.00000 0.00160 0.00247 0.00107 0.00006
|
|
102 5PY 0.00000 0.00092 0.00143 0.00062 0.00004
|
|
103 5PZ -0.00001 0.00120 0.00177 0.00070 0.00005
|
|
104 6PX 0.00003 0.00053 0.00097 0.00040 0.00003
|
|
105 6PY 0.00001 0.00031 0.00056 0.00023 0.00002
|
|
106 6PZ -0.00001 0.00093 0.00128 0.00033 0.00004
|
|
107 7PX -0.00001 -0.00034 -0.00058 -0.00032 -0.00001
|
|
108 7PY 0.00001 -0.00019 -0.00034 -0.00018 -0.00001
|
|
109 7PZ 0.00001 -0.00035 -0.00047 -0.00013 -0.00002
|
|
110 8D 0 0.00000 0.00001 -0.00001 -0.00002 0.00000
|
|
111 8D+1 0.00000 0.00032 0.00049 0.00020 0.00001
|
|
112 8D-1 0.00000 0.00018 0.00028 0.00011 0.00001
|
|
113 8D+2 0.00000 0.00011 0.00018 0.00008 0.00000
|
|
114 8D-2 0.00000 0.00018 0.00031 0.00014 0.00001
|
|
115 9D 0 0.00000 -0.00007 -0.00011 -0.00006 0.00000
|
|
116 9D+1 0.00000 -0.00058 -0.00089 -0.00040 -0.00002
|
|
117 9D-1 0.00000 -0.00033 -0.00052 -0.00023 -0.00001
|
|
118 9D+2 0.00000 -0.00029 -0.00045 -0.00020 -0.00001
|
|
119 9D-2 0.00000 -0.00050 -0.00078 -0.00035 -0.00002
|
|
101 102 103 104 105
|
|
101 5PX 0.00009
|
|
102 5PY 0.00004 0.00003
|
|
103 5PZ 0.00006 0.00003 0.00006
|
|
104 6PX 0.00006 0.00002 0.00001 0.00016
|
|
105 6PY 0.00002 0.00004 0.00000 0.00006 0.00010
|
|
106 6PZ 0.00005 0.00003 0.00007 0.00001 0.00000
|
|
107 7PX -0.00003 0.00000 0.00000 -0.00005 0.00002
|
|
108 7PY 0.00000 -0.00003 0.00000 0.00002 -0.00007
|
|
109 7PZ -0.00001 -0.00001 -0.00003 0.00001 0.00001
|
|
110 8D 0 0.00000 0.00000 0.00001 -0.00002 -0.00001
|
|
111 8D+1 0.00002 0.00001 0.00001 0.00002 0.00001
|
|
112 8D-1 0.00001 0.00001 0.00001 0.00001 0.00001
|
|
113 8D+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
114 8D-2 0.00001 0.00001 0.00000 0.00002 0.00002
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001
|
|
117 9D-1 -0.00002 -0.00001 -0.00001 -0.00001 0.00001
|
|
118 9D+2 -0.00002 0.00000 -0.00001 -0.00001 0.00000
|
|
119 9D-2 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001
|
|
106 107 108 109 110
|
|
106 6PZ 0.00013
|
|
107 7PX 0.00002 0.00005
|
|
108 7PY 0.00001 -0.00004 0.00009
|
|
109 7PZ -0.00005 -0.00001 -0.00001 0.00002
|
|
110 8D 0 0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
111 8D+1 0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
113 8D+2 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
117 9D-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
119 9D-2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 8D+1 0.00000
|
|
112 8D-1 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00001
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 9D+1 0.00001
|
|
117 9D-1 0.00000 0.00001
|
|
118 9D+2 0.00000 0.00001 0.00001
|
|
119 9D-2 0.00001 0.00000 0.00000 0.00001
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.16228
|
|
2 2S -0.15751 2.11199
|
|
3 3S -0.00298 -0.04395 0.60756
|
|
4 4S -0.00357 0.06448 0.04817 0.01578
|
|
5 5S 0.00134 -0.03747 0.30178 0.02600 0.26049
|
|
6 6S -0.00004 0.00109 -0.00908 -0.00036 0.00374
|
|
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 -0.00007 0.00684 0.00018 -0.00020
|
|
52 2S 0.00007 -0.00209 0.02358 0.00101 -0.00482
|
|
53 3S 0.00005 -0.00105 0.00361 -0.00023 -0.01426
|
|
54 4S 0.00000 -0.00011 0.00107 0.00006 0.00039
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 -0.00001 0.00055 0.00003 0.00003
|
|
57 5PZ 0.00000 -0.00001 0.00034 0.00002 0.00011
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00001 -0.00041 0.00279 0.00022 0.00020
|
|
60 6PZ 0.00001 -0.00039 0.00242 0.00024 0.00116
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00002 -0.00033 0.00083 0.00007 0.00119
|
|
63 7PZ 0.00000 0.00009 -0.00101 -0.00010 -0.00080
|
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.00003 0.00017 0.00002 0.00002
|
|
67 8D+2 0.00000 -0.00001 0.00008 0.00001 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
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118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
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71 9D-1 0.00003
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72 9D+2 0.00000 0.00002
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73 9D-2 0.00000 0.00000 0.00001
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74 3 H 1S 0.00000 0.00000 -0.00006 0.06700
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75 2S 0.00000 -0.00003 -0.00016 0.07244 0.15776
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76 3S 0.00000 -0.00001 -0.00005 0.01679 0.05497
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77 4S 0.00000 0.00000 0.00000 0.00037 0.00146
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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 0.00000 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 -0.00001 0.00000 0.00000 0.00000
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82 6PY 0.00000 0.00000 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 -0.00001 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
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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97 4 H 1S 0.00000 0.00000 -0.00006 0.00000 -0.00008
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98 2S 0.00000 -0.00003 -0.00016 -0.00008 -0.00030
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99 3S 0.00000 -0.00001 -0.00005 -0.00023 -0.00023
|
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100 4S 0.00000 0.00000 0.00000 -0.00001 -0.00002
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101 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
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102 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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103 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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104 6PX 0.00000 -0.00001 0.00000 0.00012 0.00089
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105 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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106 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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107 7PX 0.00000 0.00000 0.00000 -0.00039 -0.00138
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108 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000
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109 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00003
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114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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115 9D 0 0.00000 0.00000 0.00000 -0.00001 -0.00002
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116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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118 9D+2 0.00000 0.00000 0.00000 -0.00006 -0.00019
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119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
|
|
76 3S 0.03177
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|
77 4S 0.00119 0.00010
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78 5PX 0.00000 0.00000 0.00017
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79 5PY 0.00000 0.00000 0.00000 0.00007
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80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00011
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81 6PX 0.00000 0.00000 0.00007 0.00000 0.00000
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82 6PY 0.00000 0.00000 0.00000 0.00004 0.00000
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00009
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84 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
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85 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000
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86 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
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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 0.00000 0.00000
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97 4 H 1S -0.00023 -0.00001 0.00000 0.00000 0.00000
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98 2S -0.00023 -0.00002 0.00003 0.00000 0.00000
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99 3S 0.00038 -0.00004 0.00003 0.00000 0.00000
|
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100 4S -0.00004 0.00000 0.00000 0.00000 0.00000
|
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101 5PX 0.00003 0.00000 0.00000 0.00000 0.00000
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102 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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103 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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104 6PX 0.00056 0.00001 0.00001 0.00000 0.00000
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105 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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106 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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107 7PX -0.00083 -0.00002 -0.00001 0.00000 0.00000
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108 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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109 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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113 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
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114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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118 9D+2 -0.00006 0.00000 0.00000 0.00000 0.00000
|
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119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 6PX 0.00033
|
|
82 6PY 0.00000 0.00020
|
|
83 6PZ 0.00000 0.00000 0.00027
|
|
84 7PX -0.00006 0.00000 0.00000 0.00009
|
|
85 7PY 0.00000 -0.00009 0.00000 0.00000 0.00019
|
|
86 7PZ 0.00000 0.00000 -0.00006 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
|
|
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
|
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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
|
|
97 4 H 1S 0.00012 0.00000 0.00000 -0.00039 0.00000
|
|
98 2S 0.00089 0.00000 0.00000 -0.00138 0.00000
|
|
99 3S 0.00056 0.00000 0.00000 -0.00083 0.00000
|
|
100 4S 0.00001 0.00000 0.00000 -0.00002 0.00000
|
|
101 5PX 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
102 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 6PX 0.00006 0.00000 0.00000 -0.00001 0.00000
|
|
105 6PY 0.00000 0.00001 0.00000 0.00000 -0.00002
|
|
106 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
107 7PX -0.00001 0.00000 0.00000 0.00002 0.00000
|
|
108 7PY 0.00000 -0.00002 0.00000 0.00000 0.00004
|
|
109 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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116 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
86 87 88 89 90
|
|
86 7PZ 0.00004
|
|
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 0.00000
|
|
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 0.00000 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
|
|
97 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 2S 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
99 3S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
100 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
107 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 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 0.00002
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00001
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 4 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00006
|
|
98 2S 0.00000 -0.00002 0.00000 0.00000 -0.00019
|
|
99 3S 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
100 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
105 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
107 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 9D-2 0.00002
|
|
97 4 H 1S 0.00000 0.06700
|
|
98 2S 0.00000 0.07244 0.15776
|
|
99 3S 0.00000 0.01679 0.05497 0.03177
|
|
100 4S 0.00000 0.00037 0.00146 0.00119 0.00010
|
|
101 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 7PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
109 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 5PX 0.00017
|
|
102 5PY 0.00000 0.00007
|
|
103 5PZ 0.00000 0.00000 0.00011
|
|
104 6PX 0.00007 0.00000 0.00000 0.00033
|
|
105 6PY 0.00000 0.00004 0.00000 0.00000 0.00020
|
|
106 6PZ 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
107 7PX -0.00001 0.00000 0.00000 -0.00006 0.00000
|
|
108 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00009
|
|
109 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 6PZ 0.00027
|
|
107 7PX 0.00000 0.00009
|
|
108 7PY 0.00000 0.00000 0.00019
|
|
109 7PZ -0.00006 0.00000 0.00000 0.00004
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 8D+1 0.00001
|
|
112 8D-1 0.00000 0.00000
|
|
113 8D+2 0.00000 0.00000 0.00001
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00001
|
|
115 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 9D+1 0.00002
|
|
117 9D-1 0.00000 0.00001
|
|
118 9D+2 0.00000 0.00000 0.00001
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 1.99999 1.00000 1.00000 0.00000
|
|
2 2S 1.92573 0.96286 0.96286 0.00000
|
|
3 3S 1.02411 0.51206 0.51206 0.00000
|
|
4 4S 0.15495 0.07748 0.07748 0.00000
|
|
5 5S 0.50518 0.25259 0.25259 0.00000
|
|
6 6S -0.03438 -0.01719 -0.01719 0.00000
|
|
7 7PX 1.92768 0.96384 0.96384 0.00000
|
|
8 7PY 1.92768 0.96384 0.96384 0.00000
|
|
9 7PZ 1.93380 0.96690 0.96690 0.00000
|
|
10 8PX 0.57924 0.28962 0.28962 0.00000
|
|
11 8PY 0.57924 0.28962 0.28962 0.00000
|
|
12 8PZ 0.77050 0.38525 0.38525 0.00000
|
|
13 9PX 0.17086 0.08543 0.08543 0.00000
|
|
14 9PY 0.17086 0.08543 0.08543 0.00000
|
|
15 9PZ 0.21266 0.10633 0.10633 0.00000
|
|
16 10PX 0.29814 0.14907 0.14907 0.00000
|
|
17 10PY 0.29814 0.14907 0.14907 0.00000
|
|
18 10PZ 0.50728 0.25364 0.25364 0.00000
|
|
19 11PX -0.00032 -0.00016 -0.00016 0.00000
|
|
20 11PY -0.00032 -0.00016 -0.00016 0.00000
|
|
21 11PZ 0.01860 0.00930 0.00930 0.00000
|
|
22 12D 0 0.00001 0.00001 0.00001 0.00000
|
|
23 12D+1 0.04840 0.02420 0.02420 0.00000
|
|
24 12D-1 0.04840 0.02420 0.02420 0.00000
|
|
25 12D+2 0.02731 0.01366 0.01366 0.00000
|
|
26 12D-2 0.02731 0.01366 0.01366 0.00000
|
|
27 13D 0 0.00006 0.00003 0.00003 0.00000
|
|
28 13D+1 0.02361 0.01181 0.01181 0.00000
|
|
29 13D-1 0.02361 0.01181 0.01181 0.00000
|
|
30 13D+2 0.01357 0.00679 0.00679 0.00000
|
|
31 13D-2 0.01357 0.00679 0.00679 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.01128 0.00564 0.00564 0.00000
|
|
34 14D-1 0.01128 0.00564 0.00564 0.00000
|
|
35 14D+2 0.00209 0.00104 0.00104 0.00000
|
|
36 14D-2 0.00209 0.00104 0.00104 0.00000
|
|
37 15F 0 0.00217 0.00108 0.00108 0.00000
|
|
38 15F+1 0.00046 0.00023 0.00023 0.00000
|
|
39 15F-1 0.00046 0.00023 0.00023 0.00000
|
|
40 15F+2 0.00535 0.00268 0.00268 0.00000
|
|
41 15F-2 0.00535 0.00268 0.00268 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00217 0.00108 0.00108 0.00000
|
|
44 16F 0 -0.00013 -0.00006 -0.00006 0.00000
|
|
45 16F+1 0.00050 0.00025 0.00025 0.00000
|
|
46 16F-1 0.00050 0.00025 0.00025 0.00000
|
|
47 16F+2 0.00108 0.00054 0.00054 0.00000
|
|
48 16F-2 0.00108 0.00054 0.00054 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.00049 -0.00024 -0.00024 0.00000
|
|
51 2 H 1S 0.23925 0.11963 0.11963 0.00000
|
|
52 2S 0.50315 0.25158 0.25158 0.00000
|
|
53 3S 0.16324 0.08162 0.08162 0.00000
|
|
54 4S 0.00501 0.00250 0.00250 0.00000
|
|
55 5PX 0.00036 0.00018 0.00018 0.00000
|
|
56 5PY 0.00285 0.00142 0.00142 0.00000
|
|
57 5PZ 0.00171 0.00085 0.00085 0.00000
|
|
58 6PX 0.00372 0.00186 0.00186 0.00000
|
|
59 6PY 0.00835 0.00417 0.00417 0.00000
|
|
60 6PZ 0.00718 0.00359 0.00359 0.00000
|
|
61 7PX -0.01006 -0.00503 -0.00503 0.00000
|
|
62 7PY -0.00110 -0.00055 -0.00055 0.00000
|
|
63 7PZ -0.00430 -0.00215 -0.00215 0.00000
|
|
64 8D 0 0.00023 0.00012 0.00012 0.00000
|
|
65 8D+1 0.00004 0.00002 0.00002 0.00000
|
|
66 8D-1 0.00030 0.00015 0.00015 0.00000
|
|
67 8D+2 0.00029 0.00015 0.00015 0.00000
|
|
68 8D-2 0.00024 0.00012 0.00012 0.00000
|
|
69 9D 0 0.00009 0.00004 0.00004 0.00000
|
|
70 9D+1 0.00042 0.00021 0.00021 0.00000
|
|
71 9D-1 0.00022 0.00011 0.00011 0.00000
|
|
72 9D+2 -0.00011 -0.00006 -0.00006 0.00000
|
|
73 9D-2 -0.00132 -0.00066 -0.00066 0.00000
|
|
74 3 H 1S 0.23925 0.11963 0.11963 0.00000
|
|
75 2S 0.50315 0.25158 0.25158 0.00000
|
|
76 3S 0.16324 0.08162 0.08162 0.00000
|
|
77 4S 0.00501 0.00250 0.00250 0.00000
|
|
78 5PX 0.00223 0.00111 0.00111 0.00000
|
|
79 5PY 0.00098 0.00049 0.00049 0.00000
|
|
80 5PZ 0.00171 0.00085 0.00085 0.00000
|
|
81 6PX 0.00719 0.00360 0.00360 0.00000
|
|
82 6PY 0.00488 0.00244 0.00244 0.00000
|
|
83 6PZ 0.00718 0.00359 0.00359 0.00000
|
|
84 7PX -0.00334 -0.00167 -0.00167 0.00000
|
|
85 7PY -0.00782 -0.00391 -0.00391 0.00000
|
|
86 7PZ -0.00430 -0.00215 -0.00215 0.00000
|
|
87 8D 0 0.00023 0.00012 0.00012 0.00000
|
|
88 8D+1 0.00024 0.00012 0.00012 0.00000
|
|
89 8D-1 0.00011 0.00005 0.00005 0.00000
|
|
90 8D+2 0.00026 0.00013 0.00013 0.00000
|
|
91 8D-2 0.00028 0.00014 0.00014 0.00000
|
|
92 9D 0 0.00009 0.00004 0.00004 0.00000
|
|
93 9D+1 0.00027 0.00013 0.00013 0.00000
|
|
94 9D-1 0.00037 0.00018 0.00018 0.00000
|
|
95 9D+2 -0.00102 -0.00051 -0.00051 0.00000
|
|
96 9D-2 -0.00041 -0.00021 -0.00021 0.00000
|
|
97 4 H 1S 0.23925 0.11963 0.11963 0.00000
|
|
98 2S 0.50315 0.25158 0.25158 0.00000
|
|
99 3S 0.16324 0.08162 0.08162 0.00000
|
|
100 4S 0.00501 0.00250 0.00250 0.00000
|
|
101 5PX 0.00223 0.00111 0.00111 0.00000
|
|
102 5PY 0.00098 0.00049 0.00049 0.00000
|
|
103 5PZ 0.00171 0.00085 0.00085 0.00000
|
|
104 6PX 0.00719 0.00360 0.00360 0.00000
|
|
105 6PY 0.00488 0.00244 0.00244 0.00000
|
|
106 6PZ 0.00718 0.00359 0.00359 0.00000
|
|
107 7PX -0.00334 -0.00167 -0.00167 0.00000
|
|
108 7PY -0.00782 -0.00391 -0.00391 0.00000
|
|
109 7PZ -0.00430 -0.00215 -0.00215 0.00000
|
|
110 8D 0 0.00023 0.00012 0.00012 0.00000
|
|
111 8D+1 0.00024 0.00012 0.00012 0.00000
|
|
112 8D-1 0.00011 0.00005 0.00005 0.00000
|
|
113 8D+2 0.00026 0.00013 0.00013 0.00000
|
|
114 8D-2 0.00028 0.00014 0.00014 0.00000
|
|
115 9D 0 0.00009 0.00004 0.00004 0.00000
|
|
116 9D+1 0.00027 0.00013 0.00013 0.00000
|
|
117 9D-1 0.00037 0.00018 0.00018 0.00000
|
|
118 9D+2 -0.00102 -0.00051 -0.00051 0.00000
|
|
119 9D-2 -0.00041 -0.00021 -0.00021 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 P 14.117137 0.374533 0.374533 0.374533
|
|
2 H 0.374533 0.552543 -0.003660 -0.003660
|
|
3 H 0.374533 -0.003660 0.552543 -0.003660
|
|
4 H 0.374533 -0.003660 -0.003660 0.552543
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 P 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P -0.240735 0.000000
|
|
2 H 0.080245 0.000000
|
|
3 H 0.080245 0.000000
|
|
4 H 0.080245 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 55.6197
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.6719 Tot= 0.6719
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.9036 YY= -14.9036 ZZ= -17.3000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.7988 YY= 0.7988 ZZ= -1.5976
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= -0.1184 ZZZ= -1.7204 XYY= 0.0000
|
|
XXY= 0.1184 XXZ= -0.2351 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.2351 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -31.5263 YYYY= -31.5263 ZZZZ= -37.2666 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6098 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -10.5088 XXZZ= -11.0236 YYZZ= -11.0236
|
|
XXYZ= 0.6098 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.751352843320D+01 E-N=-8.506940537358D+02 KE= 3.424279455498D+02
|
|
Symmetry A' KE= 3.108607799317D+02
|
|
Symmetry A" KE= 3.156716561812D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -79.947241 106.213618
|
|
2 (A1)--O -7.489719 15.857853
|
|
3 (E)--O -5.383110 14.764826
|
|
4 (E)--O -5.383110 14.764826
|
|
5 (A1)--O -5.382208 14.788444
|
|
6 (A1)--O -0.854250 1.455545
|
|
7 (E)--O -0.519735 1.018757
|
|
8 (E)--O -0.519735 1.018757
|
|
9 (A1)--O -0.388938 1.331347
|
|
10 (A1)--V 0.029233 0.084930
|
|
11 (E)--V 0.053760 0.075639
|
|
12 (E)--V 0.053760 0.075639
|
|
13 (A1)--V 0.081786 0.145602
|
|
14 (E)--V 0.090249 0.160347
|
|
15 (E)--V 0.090249 0.160347
|
|
16 (A1)--V 0.137606 0.389663
|
|
17 (E)--V 0.167388 0.601683
|
|
18 (E)--V 0.167388 0.601683
|
|
19 (E)--V 0.199811 0.286093
|
|
20 (E)--V 0.199811 0.286093
|
|
21 (A1)--V 0.201679 0.291678
|
|
22 (E)--V 0.275990 0.412706
|
|
23 (E)--V 0.275990 0.412706
|
|
24 (A1)--V 0.291601 0.442879
|
|
25 (E)--V 0.308105 0.366790
|
|
26 (E)--V 0.308105 0.366790
|
|
27 (A1)--V 0.324601 0.549220
|
|
28 (E)--V 0.326588 0.355910
|
|
29 (E)--V 0.326588 0.355910
|
|
30 (A2)--V 0.332868 0.353059
|
|
31 (E)--V 0.380208 0.767527
|
|
32 (E)--V 0.380208 0.767527
|
|
33 (A1)--V 0.383666 0.980931
|
|
34 (E)--V 0.567248 0.938574
|
|
35 (E)--V 0.567248 0.938574
|
|
36 (A1)--V 0.568726 0.964305
|
|
37 (E)--V 0.601423 0.921025
|
|
38 (E)--V 0.601423 0.921025
|
|
39 (A1)--V 0.631420 0.925186
|
|
40 (A1)--V 0.657895 0.971939
|
|
41 (A1)--V 0.666533 0.997486
|
|
42 (E)--V 0.729923 0.882637
|
|
43 (E)--V 0.729923 0.882637
|
|
44 (A2)--V 0.748576 0.841111
|
|
45 (E)--V 0.765436 1.141896
|
|
46 (E)--V 0.765436 1.141896
|
|
47 (E)--V 0.783275 1.103392
|
|
48 (E)--V 0.783275 1.103392
|
|
49 (A1)--V 0.860021 1.664453
|
|
50 (E)--V 0.932180 1.054726
|
|
51 (E)--V 0.932180 1.054726
|
|
52 (A1)--V 0.966964 1.384918
|
|
53 (A2)--V 0.976763 1.045083
|
|
54 (E)--V 1.005524 1.121414
|
|
55 (E)--V 1.005524 1.121414
|
|
56 (E)--V 1.027760 1.113440
|
|
57 (E)--V 1.027760 1.113440
|
|
58 (A1)--V 1.033712 1.097783
|
|
59 (E)--V 1.149260 1.307047
|
|
60 (E)--V 1.149260 1.307047
|
|
61 (A1)--V 1.171815 1.347477
|
|
62 (E)--V 1.198899 1.281485
|
|
63 (E)--V 1.198899 1.281485
|
|
64 (E)--V 1.261792 1.893916
|
|
65 (E)--V 1.261792 1.893916
|
|
66 (A2)--V 1.272554 1.314532
|
|
67 (A1)--V 1.470200 2.158944
|
|
68 (E)--V 1.503049 1.827883
|
|
69 (E)--V 1.503049 1.827883
|
|
70 (A2)--V 1.510724 1.747995
|
|
71 (E)--V 1.626011 2.035921
|
|
72 (E)--V 1.626011 2.035921
|
|
73 (A1)--V 1.642824 2.577316
|
|
74 (E)--V 1.676937 2.576003
|
|
75 (E)--V 1.676937 2.576003
|
|
76 (E)--V 1.788589 2.632237
|
|
77 (E)--V 1.788589 2.632237
|
|
78 (A1)--V 1.794970 2.714708
|
|
79 (A1)--V 1.886532 2.368690
|
|
80 (A1)--V 1.991015 4.008976
|
|
81 (E)--V 2.155590 2.870582
|
|
82 (E)--V 2.155590 2.870582
|
|
83 (A2)--V 2.168386 2.629769
|
|
84 (E)--V 2.268986 2.810248
|
|
85 (E)--V 2.268986 2.810248
|
|
86 (A1)--V 2.313694 3.000116
|
|
87 (E)--V 2.416197 3.574405
|
|
88 (E)--V 2.416197 3.574405
|
|
89 (A1)--V 2.696298 7.056179
|
|
90 (E)--V 2.909229 6.050666
|
|
91 (E)--V 2.909229 6.050666
|
|
92 (A1)--V 3.454775 5.332736
|
|
93 (E)--V 3.584962 6.504824
|
|
94 (E)--V 3.584962 6.504824
|
|
95 (E)--V 3.905341 4.180846
|
|
96 (E)--V 3.905341 4.180846
|
|
97 (A2)--V 3.921808 4.225611
|
|
98 (E)--V 3.989717 4.424793
|
|
99 (E)--V 3.989717 4.424793
|
|
100 (A1)--V 4.115521 4.407554
|
|
101 (E)--V 4.129594 4.512716
|
|
102 (E)--V 4.129594 4.512716
|
|
103 (A2)--V 4.198774 4.526797
|
|
104 (A1)--V 4.314462 4.934942
|
|
105 (E)--V 4.439566 4.980070
|
|
106 (E)--V 4.439566 4.980070
|
|
107 (A1)--V 4.475446 5.473504
|
|
108 (E)--V 4.521805 5.085006
|
|
109 (E)--V 4.521805 5.085006
|
|
110 (A2)--V 4.541777 5.096889
|
|
111 (A1)--V 4.670007 5.237650
|
|
112 (E)--V 4.744111 5.304288
|
|
113 (E)--V 4.744111 5.304288
|
|
114 (E)--V 4.809686 5.501725
|
|
115 (E)--V 4.809686 5.501725
|
|
116 (A1)--V 4.862206 6.735623
|
|
117 (E)--V 5.339682 6.186590
|
|
118 (E)--V 5.339682 6.186590
|
|
119 (A1)--V 8.414155 14.844467
|
|
Total kinetic energy from orbitals= 3.424279455498D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 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
|
|
4 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
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 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 09:26:45 2019, MaxMem= 13421772800 cpu: 7.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H3P1\LOOS\05-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.
|
|
42205572,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.422
|
|
05572,2,122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=
|
|
-342.487572\MP2=-342.6611758\MP3=-342.6860899\PUHF=-342.487572\PMP2-0=
|
|
-342.6611758\MP4SDQ=-342.688929\CCSD=-342.6891294\CCSD(T)=-342.6962863
|
|
\RMSD=7.312e-09\PG=C03V [C3(P1),3SGV(H1)]\\@
|
|
|
|
|
|
TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER,
|
|
ANNOUNCING THAT HE WAS GOING TO A FAT FARM:
|
|
"A WAIST IS A TERRIBLE THING TO MIND."
|
|
Job cpu time: 0 days 2 hours 16 minutes 1.8 seconds.
|
|
File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 09:26:45 2019.
|