4102 lines
264 KiB
Plaintext
4102 lines
264 KiB
Plaintext
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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/41552/Gau-193292.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193293.
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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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1,11=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 Wed Mar 27 05:08:16 2019, MaxMem= 0 cpu: 0.0
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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 Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.1
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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 Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: 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 84 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 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.243597362076
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0.8010000000D+00 0.1000000000D+01
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Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.243597362076
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0.9714000000D-01 0.1000000000D+01
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Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.243597362076
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0.2160000000D+00 0.1000000000D+01
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Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.243597362076
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0.6520000000D+00 0.1000000000D+01
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Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.243597362076
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0.4520000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 3 bf 35 - 35 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 14 S 1 bf 36 - 36 0.000000000000 2.255067787720 -1.217986810379
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.255067787720 -1.217986810379
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.255067787720 -1.217986810379
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.255067787720 -1.217986810379
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.255067787720 -1.217986810379
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 49 - 49 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 20 S 1 bf 50 - 50 1.952945991421 -1.127533893860 -1.217986810379
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 51 - 51 1.952945991421 -1.127533893860 -1.217986810379
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 52 - 54 1.952945991421 -1.127533893860 -1.217986810379
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 55 - 57 1.952945991421 -1.127533893860 -1.217986810379
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0.3880000000D+00 0.1000000000D+01
|
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Atom H3 Shell 24 D 1 bf 58 - 62 1.952945991421 -1.127533893860 -1.217986810379
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 25 S 3 bf 63 - 63 -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 26 S 1 bf 64 - 64 -1.952945991421 -1.127533893860 -1.217986810379
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0.3258000000D+00 0.1000000000D+01
|
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Atom H4 Shell 27 S 1 bf 65 - 65 -1.952945991421 -1.127533893860 -1.217986810379
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0.1027000000D+00 0.1000000000D+01
|
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Atom H4 Shell 28 P 1 bf 66 - 68 -1.952945991421 -1.127533893860 -1.217986810379
|
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0.1407000000D+01 0.1000000000D+01
|
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Atom H4 Shell 29 P 1 bf 69 - 71 -1.952945991421 -1.127533893860 -1.217986810379
|
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0.3880000000D+00 0.1000000000D+01
|
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Atom H4 Shell 30 D 1 bf 72 - 76 -1.952945991421 -1.127533893860 -1.217986810379
|
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0.1057000000D+01 0.1000000000D+01
|
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There are 53 symmetry adapted cartesian basis functions of A' symmetry.
|
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|
There are 31 symmetry adapted cartesian basis functions of A" symmetry.
|
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There are 47 symmetry adapted basis functions of A' symmetry.
|
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There are 29 symmetry adapted basis functions of A" symmetry.
|
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76 basis functions, 146 primitive gaussians, 84 cartesian basis functions
|
||
|
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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||
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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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||
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Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.1
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
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.
|
||
|
One-electron integral symmetry used in STVInt
|
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|
NBasis= 76 RedAO= T EigKep= 3.57D-03 NBF= 47 29
|
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NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29
|
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|
Leave Link 302 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -342.218328146815
|
||
|
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) (E) (E) (A1) (E) (E)
|
||
|
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (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) (A1) (A2) (A1) (E) (E)
|
||
|
(A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
||
|
(A1)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Wed Mar 27 05:08:17 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(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=6503314.
|
||
|
IVT= 41070 IEndB= 41070 NGot= 33554432 MDV= 29203027
|
||
|
LenX= 29203027 LenY= 29195530
|
||
|
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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -342.456450897292
|
||
|
DIIS: error= 4.71D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -342.456450897292 IErMin= 1 ErrMin= 4.71D-02
|
||
|
ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-02 BMatP= 9.45D-02
|
||
|
IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.551 Goal= None Shift= 0.000
|
||
|
GapD= 0.551 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.44D-03 MaxDP=6.89D-02 OVMax= 4.44D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -342.486345682148 Delta-E= -0.029894784856 Rises=F Damp=F
|
||
|
DIIS: error= 3.49D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -342.486345682148 IErMin= 2 ErrMin= 3.49D-03
|
||
|
ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 9.45D-02
|
||
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02
|
||
|
Coeff-Com: -0.611D-02 0.101D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.590D-02 0.101D+01
|
||
|
Gap= 0.527 Goal= None Shift= 0.000
|
||
|
RMSDP=3.96D-04 MaxDP=1.11D-02 DE=-2.99D-02 OVMax= 9.82D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -342.487074217210 Delta-E= -0.000728535061 Rises=F Damp=F
|
||
|
DIIS: error= 8.63D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -342.487074217210 IErMin= 3 ErrMin= 8.63D-04
|
||
|
ErrMax= 8.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 5.44D-04
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03
|
||
|
Coeff-Com: -0.402D-02-0.988D-01 0.110D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.399D-02-0.980D-01 0.110D+01
|
||
|
Gap= 0.525 Goal= None Shift= 0.000
|
||
|
RMSDP=9.22D-05 MaxDP=1.52D-03 DE=-7.29D-04 OVMax= 3.59D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -342.487152833495 Delta-E= -0.000078616285 Rises=F Damp=F
|
||
|
DIIS: error= 2.86D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -342.487152833495 IErMin= 4 ErrMin= 2.86D-04
|
||
|
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 2.89D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
|
||
|
Coeff-Com: -0.753D-03-0.352D-01-0.610D-01 0.110D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.750D-03-0.351D-01-0.609D-01 0.110D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=3.44D-05 MaxDP=8.25D-04 DE=-7.86D-05 OVMax= 1.40D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -342.487161841496 Delta-E= -0.000009008002 Rises=F Damp=F
|
||
|
DIIS: error= 7.98D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -342.487161841496 IErMin= 5 ErrMin= 7.98D-05
|
||
|
ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 3.21D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.769D-03 0.539D-02-0.813D-01-0.726D-01 0.115D+01
|
||
|
Coeff: 0.769D-03 0.539D-02-0.813D-01-0.726D-01 0.115D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=1.09D-05 MaxDP=1.60D-04 DE=-9.01D-06 OVMax= 4.80D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -342.487162573213 Delta-E= -0.000000731717 Rises=F Damp=F
|
||
|
DIIS: error= 8.10D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -342.487162573213 IErMin= 6 ErrMin= 8.10D-06
|
||
|
ErrMax= 8.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 2.07D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.177D-03-0.348D-03 0.210D-01-0.155D-01-0.255D+00 0.125D+01
|
||
|
Coeff: -0.177D-03-0.348D-03 0.210D-01-0.155D-01-0.255D+00 0.125D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=1.79D-06 MaxDP=3.05D-05 DE=-7.32D-07 OVMax= 7.15D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -342.487162586925 Delta-E= -0.000000013712 Rises=F Damp=F
|
||
|
DIIS: error= 1.39D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -342.487162586925 IErMin= 7 ErrMin= 1.39D-06
|
||
|
ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-11 BMatP= 4.74D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.161D-04-0.192D-03 0.154D-02 0.408D-02-0.261D-01-0.506D-01
|
||
|
Coeff-Com: 0.107D+01
|
||
|
Coeff: -0.161D-04-0.192D-03 0.154D-02 0.408D-02-0.261D-01-0.506D-01
|
||
|
Coeff: 0.107D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=2.24D-07 MaxDP=2.56D-06 DE=-1.37D-08 OVMax= 6.44D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -342.487162587129 Delta-E= -0.000000000204 Rises=F Damp=F
|
||
|
DIIS: error= 1.84D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -342.487162587129 IErMin= 8 ErrMin= 1.84D-07
|
||
|
ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 7.73D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.480D-05 0.370D-04-0.560D-03-0.195D-03 0.745D-02-0.214D-01
|
||
|
Coeff-Com: -0.871D-01 0.110D+01
|
||
|
Coeff: 0.480D-05 0.370D-04-0.560D-03-0.195D-03 0.745D-02-0.214D-01
|
||
|
Coeff: -0.871D-01 0.110D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=3.69D-08 MaxDP=7.88D-07 DE=-2.04D-10 OVMax= 1.52D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -342.487162587131 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 5.88D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -342.487162587131 IErMin= 9 ErrMin= 5.88D-08
|
||
|
ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.75D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.954D-06-0.312D-05 0.112D-03-0.541D-04-0.149D-02 0.910D-02
|
||
|
Coeff-Com: -0.155D-01-0.312D+00 0.132D+01
|
||
|
Coeff: -0.954D-06-0.312D-05 0.112D-03-0.541D-04-0.149D-02 0.910D-02
|
||
|
Coeff: -0.155D-01-0.312D+00 0.132D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=1.04D-08 MaxDP=2.08D-07 DE=-1.48D-12 OVMax= 3.80D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -342.487162587135 Delta-E= -0.000000000005 Rises=F Damp=F
|
||
|
DIIS: error= 3.26D-09 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -342.487162587135 IErMin=10 ErrMin= 3.26D-09
|
||
|
ErrMax= 3.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-16 BMatP= 9.19D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.130D-06 0.143D-06-0.141D-04 0.115D-04 0.202D-03-0.158D-02
|
||
|
Coeff-Com: 0.440D-02 0.538D-01-0.300D+00 0.124D+01
|
||
|
Coeff: 0.130D-06 0.143D-06-0.141D-04 0.115D-04 0.202D-03-0.158D-02
|
||
|
Coeff: 0.440D-02 0.538D-01-0.300D+00 0.124D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=1.86D-09 MaxDP=3.72D-08 DE=-4.55D-12 OVMax= 5.08D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -342.487162587 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.19D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.424433623681D+02 PE=-8.507273978520D+02 EE= 1.482833444635D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 05:08:18 2019, MaxMem= 33554432 cpu: 0.9
|
||
|
(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= 9.71D-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 5.18D-04
|
||
|
Largest core mixing into a valence orbital is 1.38D-04
|
||
|
Largest valence mixing into a core orbital is 5.18D-04
|
||
|
Largest core mixing into a valence orbital is 1.38D-04
|
||
|
Range of M.O.s used for correlation: 6 76
|
||
|
NBasis= 76 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
||
|
NROrb= 71 NOA= 4 NOB= 4 NVA= 67 NVB= 67
|
||
|
Singles contribution to E2= -0.7051773764D-16
|
||
|
Leave Link 801 at Wed Mar 27 05:08:18 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 33203196
|
||
|
LASXX= 340636 LTotXX= 340636 LenRXX= 698140
|
||
|
LTotAB= 357504 MaxLAS= 762540 LenRXY= 0
|
||
|
NonZer= 1038776 LenScr= 2162688 LnRSAI= 762540
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 5196232
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
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= 33203196
|
||
|
LASXX= 340636 LTotXX= 340636 LenRXX= 659048
|
||
|
LTotAB= 318412 MaxLAS= 762540 LenRXY= 0
|
||
|
NonZer= 999684 LenScr= 2162688 LnRSAI= 762540
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 5157140
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
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 = 0.6640910240D-02 E2= -0.1387816127D-01
|
||
|
alpha-beta T2 = 0.5866094283D-01 E2= -0.1425244631D+00
|
||
|
beta-beta T2 = 0.6640910240D-02 E2= -0.1387816127D-01
|
||
|
ANorm= 0.1035346687D+01
|
||
|
E2 = -0.1702807856D+00 EUMP2 = -0.34265744337278D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.34248716259D+03 E(PMP2)= -0.34265744337D+03
|
||
|
Leave Link 804 at Wed Mar 27 05:08:20 2019, MaxMem= 33554432 cpu: 1.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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=6463754.
|
||
|
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= 2926 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)= 0.29661301D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.3725741D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1658248895
|
||
|
E3= -0.25085670D-01 EROMP3= -0.34268252904D+03
|
||
|
E4(SDQ)= -0.30225469D-02 ROMP4(SDQ)= -0.34268555159D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.16570515 E(Corr)= -342.65286774
|
||
|
NORM(A)= 0.10331831D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.4214834D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1712028954
|
||
|
DE(Corr)= -0.19026324 E(CORR)= -342.67742582 Delta=-2.46D-02
|
||
|
NORM(A)= 0.10356825D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.0395123D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1834783222
|
||
|
DE(Corr)= -0.19155657 E(CORR)= -342.67871916 Delta=-1.29D-03
|
||
|
NORM(A)= 0.10424431D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.1425159D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1981447990
|
||
|
DE(Corr)= -0.19465361 E(CORR)= -342.68181620 Delta=-3.10D-03
|
||
|
NORM(A)= 0.10523564D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 5.7759016D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1980868727
|
||
|
DE(Corr)= -0.19847332 E(CORR)= -342.68563590 Delta=-3.82D-03
|
||
|
NORM(A)= 0.10524280D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 4.0737798D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1986009970
|
||
|
DE(Corr)= -0.19846571 E(CORR)= -342.68562830 Delta= 7.60D-06
|
||
|
NORM(A)= 0.10528315D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 3.6664084D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1985968009
|
||
|
DE(Corr)= -0.19859769 E(CORR)= -342.68576028 Delta=-1.32D-04
|
||
|
NORM(A)= 0.10528308D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 9.3332523D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1985963928
|
||
|
DE(Corr)= -0.19859655 E(CORR)= -342.68575913 Delta= 1.15D-06
|
||
|
NORM(A)= 0.10528303D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.9306064D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1985961661
|
||
|
DE(Corr)= -0.19859623 E(CORR)= -342.68575882 Delta= 3.14D-07
|
||
|
NORM(A)= 0.10528304D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 9.1048618D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1985963121
|
||
|
DE(Corr)= -0.19859626 E(CORR)= -342.68575885 Delta=-3.26D-08
|
||
|
NORM(A)= 0.10528304D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-3.26D-08 Conv= 1.00D-07 ErrA1= 9.10D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.48D-02
|
||
|
Time for triples= 29.15 seconds.
|
||
|
T4(CCSD)= -0.68618358D-02
|
||
|
T5(CCSD)= 0.17172317D-03
|
||
|
CCSD(T)= -0.34269244896D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 05:11:04 2019, MaxMem= 33554432 cpu: 35.8
|
||
|
(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) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
||
|
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (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) (A1) (A2) (E) (E) (A1)
|
||
|
(A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
||
|
(A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -79.94528 -7.48847 -5.38184 -5.38184 -5.38093
|
||
|
Alpha occ. eigenvalues -- -0.85362 -0.51909 -0.51909 -0.38851
|
||
|
Alpha virt. eigenvalues -- 0.13772 0.15271 0.15271 0.30033 0.30033
|
||
|
Alpha virt. eigenvalues -- 0.39086 0.41771 0.41771 0.42139 0.49867
|
||
|
Alpha virt. eigenvalues -- 0.49867 0.57309 0.64092 0.77462 0.77462
|
||
|
Alpha virt. eigenvalues -- 0.93847 0.98434 0.98434 1.11674 1.11674
|
||
|
Alpha virt. eigenvalues -- 1.24389 1.32521 1.32521 1.45012 1.51054
|
||
|
Alpha virt. eigenvalues -- 1.51054 1.55764 1.59253 1.78983 1.78983
|
||
|
Alpha virt. eigenvalues -- 1.81265 1.90444 1.90444 1.96690 1.99586
|
||
|
Alpha virt. eigenvalues -- 1.99586 2.36012 2.67631 2.67631 2.90936
|
||
|
Alpha virt. eigenvalues -- 2.99538 2.99538 3.47689 3.47689 3.49704
|
||
|
Alpha virt. eigenvalues -- 3.54416 3.54416 3.77436 3.86315 3.86315
|
||
|
Alpha virt. eigenvalues -- 3.91097 3.91841 4.02523 4.02523 4.03715
|
||
|
Alpha virt. eigenvalues -- 4.22255 4.25531 4.25531 4.46120 4.51663
|
||
|
Alpha virt. eigenvalues -- 4.51663 4.55923 4.58083 4.58083 5.05657
|
||
|
Alpha virt. eigenvalues -- 5.05657 6.19200
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
||
|
Eigenvalues -- -79.94528 -7.48847 -5.38184 -5.38184 -5.38093
|
||
|
1 1 P 1S 1.00102 -0.27253 0.00000 0.00000 -0.00157
|
||
|
2 2S -0.00325 0.99301 0.00000 0.00000 0.00766
|
||
|
3 3S 0.00058 -0.01030 0.00000 0.00000 0.00143
|
||
|
4 4S -0.00097 0.06268 0.00000 0.00000 -0.00261
|
||
|
5 5S -0.00017 0.00297 0.00000 0.00000 0.00076
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.96046 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.96046 0.00000 0.00000
|
||
|
8 6PZ -0.00010 -0.00461 0.00000 0.00000 0.96145
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.00539 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.00539 0.00000 0.00000
|
||
|
11 7PZ -0.00015 0.00170 0.00000 0.00000 -0.00448
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.07840 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.07840 0.00000 0.00000
|
||
|
14 8PZ 0.00009 -0.00187 0.00000 0.00000 0.07628
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00084 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00084 0.00000 0.00000
|
||
|
17 9PZ 0.00004 -0.00053 0.00000 0.00000 0.00091
|
||
|
18 10D 0 0.00000 0.00017 0.00000 0.00000 0.00100
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00171 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00171 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00041 0.00000
|
||
|
23 11D 0 -0.00001 -0.00032 0.00000 0.00000 -0.00096
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00098 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.00098 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
28 12F 0 0.00001 -0.00003 0.00000 0.00000 -0.00012
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00018 0.00000
|
||
|
30 12F-1 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00001 0.00002 0.00000 0.00000 0.00003
|
||
|
35 2 H 1S 0.00000 0.00019 0.00048 0.00000 -0.00029
|
||
|
36 2S -0.00008 0.00107 0.00224 0.00000 -0.00109
|
||
|
37 3S 0.00003 -0.00047 -0.00014 0.00000 0.00001
|
||
|
38 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
39 4PY 0.00000 -0.00002 0.00008 0.00000 -0.00003
|
||
|
40 4PZ 0.00000 0.00001 -0.00003 0.00000 0.00001
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00055 0.00000
|
||
|
42 5PY 0.00004 -0.00046 -0.00056 0.00000 0.00065
|
||
|
43 5PZ -0.00002 0.00023 0.00043 0.00000 0.00006
|
||
|
44 6D 0 0.00000 -0.00004 0.00002 0.00000 -0.00005
|
||
|
45 6D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
46 6D-1 -0.00001 0.00000 0.00022 0.00000 -0.00003
|
||
|
47 6D+2 0.00000 -0.00004 0.00019 0.00000 -0.00004
|
||
|
48 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
49 3 H 1S 0.00000 0.00019 -0.00024 0.00041 -0.00029
|
||
|
50 2S -0.00008 0.00107 -0.00112 0.00194 -0.00109
|
||
|
51 3S 0.00003 -0.00047 0.00007 -0.00012 0.00001
|
||
|
52 4PX 0.00000 -0.00002 -0.00004 0.00006 -0.00003
|
||
|
53 4PY 0.00000 0.00001 0.00001 -0.00004 0.00002
|
||
|
54 4PZ 0.00000 0.00001 0.00001 -0.00002 0.00001
|
||
|
55 5PX 0.00003 -0.00040 0.00048 -0.00028 0.00056
|
||
|
56 5PY -0.00002 0.00023 0.00027 0.00048 -0.00032
|
||
|
57 5PZ -0.00002 0.00023 -0.00022 0.00037 0.00006
|
||
|
58 6D 0 0.00000 -0.00004 -0.00001 0.00002 -0.00005
|
||
|
59 6D+1 -0.00001 0.00000 -0.00011 0.00015 -0.00003
|
||
|
60 6D-1 0.00000 0.00000 0.00002 -0.00011 0.00002
|
||
|
61 6D+2 0.00000 0.00002 0.00002 -0.00010 0.00002
|
||
|
62 6D-2 0.00000 -0.00004 -0.00010 0.00013 -0.00003
|
||
|
63 4 H 1S 0.00000 0.00019 -0.00024 -0.00041 -0.00029
|
||
|
64 2S -0.00008 0.00107 -0.00112 -0.00194 -0.00109
|
||
|
65 3S 0.00003 -0.00047 0.00007 0.00012 0.00001
|
||
|
66 4PX 0.00000 0.00002 0.00004 0.00006 0.00003
|
||
|
67 4PY 0.00000 0.00001 0.00001 0.00004 0.00002
|
||
|
68 4PZ 0.00000 0.00001 0.00001 0.00002 0.00001
|
||
|
69 5PX -0.00003 0.00040 -0.00048 -0.00028 -0.00056
|
||
|
70 5PY -0.00002 0.00023 0.00027 -0.00048 -0.00032
|
||
|
71 5PZ -0.00002 0.00023 -0.00022 -0.00037 0.00006
|
||
|
72 6D 0 0.00000 -0.00004 -0.00001 -0.00002 -0.00005
|
||
|
73 6D+1 0.00001 0.00000 0.00011 0.00015 0.00003
|
||
|
74 6D-1 0.00000 0.00000 0.00002 0.00011 0.00002
|
||
|
75 6D+2 0.00000 0.00002 0.00002 0.00010 0.00002
|
||
|
76 6D-2 0.00000 0.00004 0.00010 0.00013 0.00003
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
|
||
|
Eigenvalues -- -0.85362 -0.51909 -0.51909 -0.38851 0.13772
|
||
|
1 1 P 1S 0.06227 0.00000 0.00000 0.03028 0.02814
|
||
|
2 2S -0.23948 0.00000 0.00000 -0.11636 -0.14358
|
||
|
3 3S 0.47898 0.00000 0.00000 0.26186 0.16925
|
||
|
4 4S 0.04942 0.00000 0.00000 0.03760 -0.03878
|
||
|
5 5S 0.22182 0.00000 0.00000 0.31358 2.88507
|
||
|
6 6PX 0.00000 0.00000 -0.16333 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.16333 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.04408 0.00000 0.00000 -0.19114 0.05372
|
||
|
9 7PX 0.00000 0.00000 0.35834 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.35834 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.06534 0.00000 0.00000 0.41826 -0.24127
|
||
|
12 8PX 0.00000 0.00000 0.09793 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.09793 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.02294 0.00000 0.00000 0.12742 -0.03155
|
||
|
15 9PX 0.00000 0.00000 0.14019 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.14019 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00802 0.00000 0.00000 0.32233 -1.33670
|
||
|
18 10D 0 0.00029 0.00000 0.00000 -0.00415 0.03088
|
||
|
19 10D+1 0.00000 0.00000 -0.05928 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.05928 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.04489 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.04489 0.00000 0.00000
|
||
|
23 11D 0 -0.00315 0.00000 0.00000 -0.00038 -0.00268
|
||
|
24 11D+1 0.00000 0.00000 -0.05551 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.05551 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.04232 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.04232 0.00000 0.00000
|
||
|
28 12F 0 0.00797 0.00000 0.00000 -0.00782 0.02835
|
||
|
29 12F+1 0.00000 0.00000 0.00486 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00486 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.01742 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.01742 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00866 0.00000 0.00000 0.00426 -0.02878
|
||
|
35 2 H 1S 0.07762 0.15520 0.00000 -0.05517 -0.00999
|
||
|
36 2S 0.11961 0.24786 0.00000 -0.10347 -0.07800
|
||
|
37 3S 0.02599 0.15000 0.00000 -0.05827 -1.43847
|
||
|
38 4PX 0.00000 0.00000 0.00294 0.00000 0.00000
|
||
|
39 4PY -0.00671 -0.00662 0.00000 0.00383 -0.01931
|
||
|
40 4PZ 0.00374 0.00616 0.00000 0.00183 0.00491
|
||
|
41 5PX 0.00000 0.00000 0.00800 0.00000 0.00000
|
||
|
42 5PY -0.01157 -0.00257 0.00000 0.00725 0.12075
|
||
|
43 5PZ 0.00658 0.00830 0.00000 0.00509 -0.04244
|
||
|
44 6D 0 -0.00050 0.00072 0.00000 0.00138 0.00065
|
||
|
45 6D+1 0.00000 0.00000 0.00091 0.00000 0.00000
|
||
|
46 6D-1 -0.00215 -0.00115 0.00000 0.00055 0.00467
|
||
|
47 6D+2 -0.00192 0.00017 0.00000 0.00143 0.00435
|
||
|
48 6D-2 0.00000 0.00000 -0.00153 0.00000 0.00000
|
||
|
49 3 H 1S 0.07762 -0.07760 0.13441 -0.05517 -0.00999
|
||
|
50 2S 0.11961 -0.12393 0.21466 -0.10347 -0.07800
|
||
|
51 3S 0.02599 -0.07500 0.12990 -0.05827 -1.43847
|
||
|
52 4PX -0.00581 0.00414 -0.00423 0.00332 -0.01672
|
||
|
53 4PY 0.00335 0.00055 0.00414 -0.00192 0.00966
|
||
|
54 4PZ 0.00374 -0.00308 0.00533 0.00183 0.00491
|
||
|
55 5PX -0.01002 0.00458 0.00007 0.00628 0.10458
|
||
|
56 5PY 0.00578 0.00536 0.00458 -0.00362 -0.06038
|
||
|
57 5PZ 0.00658 -0.00415 0.00719 0.00509 -0.04244
|
||
|
58 6D 0 -0.00050 -0.00036 0.00062 0.00138 0.00065
|
||
|
59 6D+1 -0.00186 0.00089 -0.00064 0.00048 0.00404
|
||
|
60 6D-1 0.00107 0.00039 0.00089 -0.00028 -0.00233
|
||
|
61 6D+2 0.00096 -0.00110 -0.00073 -0.00071 -0.00217
|
||
|
62 6D-2 -0.00166 -0.00073 -0.00026 0.00124 0.00376
|
||
|
63 4 H 1S 0.07762 -0.07760 -0.13441 -0.05517 -0.00999
|
||
|
64 2S 0.11961 -0.12393 -0.21466 -0.10347 -0.07800
|
||
|
65 3S 0.02599 -0.07500 -0.12990 -0.05827 -1.43847
|
||
|
66 4PX 0.00581 -0.00414 -0.00423 -0.00332 0.01672
|
||
|
67 4PY 0.00335 0.00055 -0.00414 -0.00192 0.00966
|
||
|
68 4PZ 0.00374 -0.00308 -0.00533 0.00183 0.00491
|
||
|
69 5PX 0.01002 -0.00458 0.00007 -0.00628 -0.10458
|
||
|
70 5PY 0.00578 0.00536 -0.00458 -0.00362 -0.06038
|
||
|
71 5PZ 0.00658 -0.00415 -0.00719 0.00509 -0.04244
|
||
|
72 6D 0 -0.00050 -0.00036 -0.00062 0.00138 0.00065
|
||
|
73 6D+1 0.00186 -0.00089 -0.00064 -0.00048 -0.00404
|
||
|
74 6D-1 0.00107 0.00039 -0.00089 -0.00028 -0.00233
|
||
|
75 6D+2 0.00096 -0.00110 0.00073 -0.00071 -0.00217
|
||
|
76 6D-2 0.00166 0.00073 -0.00026 -0.00124 -0.00376
|
||
|
11 12 13 14 15
|
||
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 0.15271 0.15271 0.30033 0.30033 0.39086
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.02320
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.04921
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.29850
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.02447
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.04368
|
||
|
6 6PX 0.00000 -0.11536 0.00000 0.05262 0.00000
|
||
|
7 6PY -0.11536 0.00000 0.05262 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.08950
|
||
|
9 7PX 0.00000 0.25861 0.00000 -0.60323 0.00000
|
||
|
10 7PY 0.25861 0.00000 -0.60323 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.92203
|
||
|
12 8PX 0.00000 0.08388 0.00000 0.00561 0.00000
|
||
|
13 8PY 0.08388 0.00000 0.00561 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00487
|
||
|
15 9PX 0.00000 1.54102 0.00000 0.13628 0.00000
|
||
|
16 9PY 1.54102 0.00000 0.13628 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 1.32252
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.38714
|
||
|
19 10D+1 0.00000 -0.08552 0.00000 0.19699 0.00000
|
||
|
20 10D-1 -0.08552 0.00000 0.19699 0.00000 0.00000
|
||
|
21 10D+2 -0.01725 0.00000 0.20790 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.01725 0.00000 0.20790 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.02697
|
||
|
24 11D+1 0.00000 0.06477 0.00000 0.07519 0.00000
|
||
|
25 11D-1 0.06477 0.00000 0.07519 0.00000 0.00000
|
||
|
26 11D+2 0.04962 0.00000 0.05626 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.04962 0.00000 0.05626 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.02209
|
||
|
29 12F+1 0.00000 0.00203 0.00000 -0.00476 0.00000
|
||
|
30 12F-1 0.00203 0.00000 -0.00476 0.00000 0.00000
|
||
|
31 12F+2 0.01093 0.00000 -0.01978 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.01093 0.00000 -0.01978 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.02042
|
||
|
35 2 H 1S -0.07538 0.00000 -0.04314 0.00000 0.02734
|
||
|
36 2S -0.26862 0.00000 -0.52952 0.00000 0.30566
|
||
|
37 3S -1.53876 0.00000 1.56815 0.00000 -0.07240
|
||
|
38 4PX 0.00000 0.00859 0.00000 0.00567 0.00000
|
||
|
39 4PY -0.00819 0.00000 0.02101 0.00000 0.00115
|
||
|
40 4PZ 0.00949 0.00000 -0.01103 0.00000 0.00743
|
||
|
41 5PX 0.00000 -0.01390 0.00000 -0.01621 0.00000
|
||
|
42 5PY 0.07515 0.00000 -0.11970 0.00000 0.03417
|
||
|
43 5PZ -0.04593 0.00000 0.07469 0.00000 -0.03726
|
||
|
44 6D 0 0.00186 0.00000 0.00015 0.00000 -0.00346
|
||
|
45 6D+1 0.00000 0.00311 0.00000 0.00087 0.00000
|
||
|
46 6D-1 0.00079 0.00000 -0.01332 0.00000 0.00955
|
||
|
47 6D+2 0.00151 0.00000 -0.00981 0.00000 0.00282
|
||
|
48 6D-2 0.00000 0.00125 0.00000 0.00157 0.00000
|
||
|
49 3 H 1S 0.03769 -0.06528 0.02157 -0.03736 0.02734
|
||
|
50 2S 0.13431 -0.23263 0.26476 -0.45857 0.30566
|
||
|
51 3S 0.76938 -1.33260 -0.78407 1.35806 -0.07240
|
||
|
52 4PX 0.00727 -0.00400 -0.00664 0.01717 0.00099
|
||
|
53 4PY 0.00440 0.00727 0.00950 -0.00664 -0.00057
|
||
|
54 4PZ -0.00474 0.00822 0.00552 -0.00956 0.00743
|
||
|
55 5PX -0.03856 0.05289 0.04481 -0.09383 0.02959
|
||
|
56 5PY 0.00837 -0.03856 -0.04208 0.04481 -0.01708
|
||
|
57 5PZ 0.02296 -0.03977 -0.03734 0.06468 -0.03726
|
||
|
58 6D 0 -0.00093 0.00161 -0.00008 0.00013 -0.00346
|
||
|
59 6D+1 0.00100 0.00137 0.00614 -0.00977 0.00827
|
||
|
60 6D-1 0.00253 0.00100 -0.00268 0.00614 -0.00477
|
||
|
61 6D+2 0.00132 -0.00011 -0.00128 0.00493 -0.00141
|
||
|
62 6D-2 -0.00011 0.00145 0.00493 -0.00697 0.00244
|
||
|
63 4 H 1S 0.03769 0.06528 0.02157 0.03736 0.02734
|
||
|
64 2S 0.13431 0.23263 0.26476 0.45857 0.30566
|
||
|
65 3S 0.76938 1.33260 -0.78407 -1.35806 -0.07240
|
||
|
66 4PX -0.00727 -0.00400 0.00664 0.01717 -0.00099
|
||
|
67 4PY 0.00440 -0.00727 0.00950 0.00664 -0.00057
|
||
|
68 4PZ -0.00474 -0.00822 0.00552 0.00956 0.00743
|
||
|
69 5PX 0.03856 0.05289 -0.04481 -0.09383 -0.02959
|
||
|
70 5PY 0.00837 0.03856 -0.04208 -0.04481 -0.01708
|
||
|
71 5PZ 0.02296 0.03977 -0.03734 -0.06468 -0.03726
|
||
|
72 6D 0 -0.00093 -0.00161 -0.00008 -0.00013 -0.00346
|
||
|
73 6D+1 -0.00100 0.00137 -0.00614 -0.00977 -0.00827
|
||
|
74 6D-1 0.00253 -0.00100 -0.00268 -0.00614 -0.00477
|
||
|
75 6D+2 0.00132 0.00011 -0.00128 -0.00493 -0.00141
|
||
|
76 6D-2 0.00011 0.00145 -0.00493 -0.00697 -0.00244
|
||
|
16 17 18 19 20
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.41771 0.41771 0.42139 0.49867 0.49867
|
||
|
1 1 P 1S 0.00000 0.00000 -0.01138 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.02583 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.24959 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00112 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.09618 0.00000 0.00000
|
||
|
6 6PX -0.00295 0.00000 0.00000 0.00000 0.17620
|
||
|
7 6PY 0.00000 -0.00295 0.00000 0.17620 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.06273 0.00000 0.00000
|
||
|
9 7PX 0.02589 0.00000 0.00000 0.00000 -0.44865
|
||
|
10 7PY 0.00000 0.02589 0.00000 -0.44865 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.52366 0.00000 0.00000
|
||
|
12 8PX -0.00124 0.00000 0.00000 0.00000 -0.13593
|
||
|
13 8PY 0.00000 -0.00124 0.00000 -0.13593 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.00474 0.00000 0.00000
|
||
|
15 9PX -0.19858 0.00000 0.00000 0.00000 2.66280
|
||
|
16 9PY 0.00000 -0.19858 0.00000 2.66280 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.74383 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.65863 0.00000 0.00000
|
||
|
19 10D+1 -0.46303 0.00000 0.00000 0.00000 -1.08401
|
||
|
20 10D-1 0.00000 -0.46303 0.00000 -1.08401 0.00000
|
||
|
21 10D+2 0.00000 0.64802 0.00000 -0.69328 0.00000
|
||
|
22 10D-2 0.64802 0.00000 0.00000 0.00000 -0.69328
|
||
|
23 11D 0 0.00000 0.00000 0.09630 0.00000 0.00000
|
||
|
24 11D+1 -0.06096 0.00000 0.00000 0.00000 -0.07447
|
||
|
25 11D-1 0.00000 -0.06096 0.00000 -0.07447 0.00000
|
||
|
26 11D+2 0.00000 0.07582 0.00000 -0.06851 0.00000
|
||
|
27 11D-2 0.07582 0.00000 0.00000 0.00000 -0.06851
|
||
|
28 12F 0 0.00000 0.00000 -0.00991 0.00000 0.00000
|
||
|
29 12F+1 0.00865 0.00000 0.00000 0.00000 0.06915
|
||
|
30 12F-1 0.00000 0.00865 0.00000 0.06915 0.00000
|
||
|
31 12F+2 0.00000 -0.01810 0.00000 0.15906 0.00000
|
||
|
32 12F-2 -0.01810 0.00000 0.00000 0.00000 0.15906
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.00342 -0.01443 0.10235 0.00000
|
||
|
36 2S 0.00000 0.03939 -0.01961 -0.54825 0.00000
|
||
|
37 3S 0.00000 0.10196 0.10763 -2.27441 0.00000
|
||
|
38 4PX -0.00580 0.00000 0.00000 0.00000 0.01421
|
||
|
39 4PY 0.00000 0.00181 0.00621 -0.01785 0.00000
|
||
|
40 4PZ 0.00000 0.00193 0.00553 0.01795 0.00000
|
||
|
41 5PX 0.12751 0.00000 0.00000 0.00000 -0.11161
|
||
|
42 5PY 0.00000 -0.06094 -0.08215 0.44480 0.00000
|
||
|
43 5PZ 0.00000 -0.05386 -0.09835 -0.33364 0.00000
|
||
|
44 6D 0 0.00000 0.00440 0.00470 0.00643 0.00000
|
||
|
45 6D+1 -0.00711 0.00000 0.00000 0.00000 0.00838
|
||
|
46 6D-1 0.00000 -0.00362 0.00113 0.02152 0.00000
|
||
|
47 6D+2 0.00000 0.00309 0.00415 0.02085 0.00000
|
||
|
48 6D-2 0.00800 0.00000 0.00000 0.00000 0.00569
|
||
|
49 3 H 1S -0.00296 0.00171 -0.01443 -0.05117 0.08863
|
||
|
50 2S 0.03411 -0.01969 -0.01961 0.27412 -0.47479
|
||
|
51 3S 0.08830 -0.05098 0.10763 1.13721 -1.96970
|
||
|
52 4PX -0.00009 -0.00330 0.00537 0.01388 -0.00983
|
||
|
53 4PY -0.00330 -0.00389 -0.00310 0.00620 0.01388
|
||
|
54 4PZ 0.00167 -0.00097 0.00553 -0.00898 0.01555
|
||
|
55 5PX -0.01383 0.08160 -0.07114 -0.24093 0.30569
|
||
|
56 5PY 0.08160 0.08040 0.04107 0.02749 -0.24093
|
||
|
57 5PZ -0.04665 0.02693 -0.09835 0.16682 -0.28894
|
||
|
58 6D 0 0.00381 -0.00220 0.00470 -0.00321 0.00557
|
||
|
59 6D+1 -0.00449 -0.00151 0.00098 -0.00569 0.01824
|
||
|
60 6D-1 -0.00151 -0.00624 -0.00056 0.01167 -0.00569
|
||
|
61 6D+2 0.00212 0.00677 -0.00207 0.00948 -0.00656
|
||
|
62 6D-2 0.00432 0.00212 0.00359 -0.00656 0.01706
|
||
|
63 4 H 1S 0.00296 0.00171 -0.01443 -0.05117 -0.08863
|
||
|
64 2S -0.03411 -0.01969 -0.01961 0.27412 0.47479
|
||
|
65 3S -0.08830 -0.05098 0.10763 1.13721 1.96970
|
||
|
66 4PX -0.00009 0.00330 -0.00537 -0.01388 -0.00983
|
||
|
67 4PY 0.00330 -0.00389 -0.00310 0.00620 -0.01388
|
||
|
68 4PZ -0.00167 -0.00097 0.00553 -0.00898 -0.01555
|
||
|
69 5PX -0.01383 -0.08160 0.07114 0.24093 0.30569
|
||
|
70 5PY -0.08160 0.08040 0.04107 0.02749 0.24093
|
||
|
71 5PZ 0.04665 0.02693 -0.09835 0.16682 0.28894
|
||
|
72 6D 0 -0.00381 -0.00220 0.00470 -0.00321 -0.00557
|
||
|
73 6D+1 -0.00449 0.00151 -0.00098 0.00569 0.01824
|
||
|
74 6D-1 0.00151 -0.00624 -0.00056 0.01167 0.00569
|
||
|
75 6D+2 -0.00212 0.00677 -0.00207 0.00948 0.00656
|
||
|
76 6D-2 0.00432 -0.00212 -0.00359 0.00656 0.01706
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
||
|
Eigenvalues -- 0.57309 0.64092 0.77462 0.77462 0.93847
|
||
|
1 1 P 1S -0.04632 -0.05758 0.00000 0.00000 0.00000
|
||
|
2 2S 0.07667 -0.16522 0.00000 0.00000 0.00000
|
||
|
3 3S -0.68350 -1.42697 0.00000 0.00000 0.00000
|
||
|
4 4S -0.27863 -0.48212 0.00000 0.00000 0.00000
|
||
|
5 5S 3.45401 6.80185 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.04812 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.04812 0.00000 0.00000
|
||
|
8 6PZ -0.14925 -0.01361 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.81777 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.81777 0.00000 0.00000
|
||
|
11 7PZ 0.18175 -0.74502 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.03300 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.03300 0.00000 0.00000
|
||
|
14 8PZ 0.13658 0.09474 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.41907 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.41907 0.00000 0.00000
|
||
|
17 9PZ -1.27723 -2.09394 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.28324 -0.37810 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 1.20177 0.00000
|
||
|
20 10D-1 0.00000 0.00000 1.20177 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 1.16721 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 1.16721 0.00000
|
||
|
23 11D 0 -0.00359 -0.01453 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.05336 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.05336 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.03251 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.03251 0.00000
|
||
|
28 12F 0 0.09457 0.14722 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.03457 0.00000
|
||
|
30 12F-1 0.00000 0.00000 -0.03457 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.09840 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.09840 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.07103
|
||
|
34 12F-3 -0.11263 -0.15949 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.10210 0.01447 0.01621 0.00000 0.00000
|
||
|
36 2S 0.24415 -1.17270 1.85634 0.00000 0.00000
|
||
|
37 3S -1.32321 -1.48994 -0.24725 0.00000 0.00000
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.01885 -0.05012
|
||
|
39 4PY -0.02506 -0.00743 -0.01156 0.00000 0.00000
|
||
|
40 4PZ 0.00552 0.00731 0.01641 0.00000 0.00000
|
||
|
41 5PX 0.00000 0.00000 0.00000 -0.27184 0.65664
|
||
|
42 5PY 0.41752 0.34229 -0.20135 0.00000 0.00000
|
||
|
43 5PZ -0.15798 -0.29501 -0.03183 0.00000 0.00000
|
||
|
44 6D 0 0.00554 -0.00249 -0.00079 0.00000 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 -0.00839 0.00707
|
||
|
46 6D-1 0.01332 0.03436 -0.02579 0.00000 0.00000
|
||
|
47 6D+2 0.01532 0.02056 -0.02040 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00624 0.01203
|
||
|
49 3 H 1S 0.10210 0.01447 -0.00810 0.01403 0.00000
|
||
|
50 2S 0.24415 -1.17270 -0.92817 1.60763 0.00000
|
||
|
51 3S -1.32321 -1.48994 0.12362 -0.21412 0.00000
|
||
|
52 4PX -0.02170 -0.00643 0.01317 -0.00396 0.02506
|
||
|
53 4PY 0.01253 0.00371 0.01124 0.01317 0.04341
|
||
|
54 4PZ 0.00552 0.00731 -0.00820 0.01421 0.00000
|
||
|
55 5PX 0.36158 0.29644 -0.03052 -0.21897 -0.32832
|
||
|
56 5PY -0.20876 -0.17115 -0.25422 -0.03052 -0.56866
|
||
|
57 5PZ -0.15798 -0.29501 0.01591 -0.02756 0.00000
|
||
|
58 6D 0 0.00554 -0.00249 0.00040 -0.00068 0.00000
|
||
|
59 6D+1 0.01154 0.02976 0.00753 -0.02144 -0.00353
|
||
|
60 6D-1 -0.00666 -0.01718 -0.01274 0.00753 -0.00612
|
||
|
61 6D+2 -0.00766 -0.01028 -0.00042 0.01154 -0.01041
|
||
|
62 6D-2 0.01327 0.01781 0.01154 -0.01374 -0.00601
|
||
|
63 4 H 1S 0.10210 0.01447 -0.00810 -0.01403 0.00000
|
||
|
64 2S 0.24415 -1.17270 -0.92817 -1.60763 0.00000
|
||
|
65 3S -1.32321 -1.48994 0.12362 0.21412 0.00000
|
||
|
66 4PX 0.02170 0.00643 -0.01317 -0.00396 0.02506
|
||
|
67 4PY 0.01253 0.00371 0.01124 -0.01317 -0.04341
|
||
|
68 4PZ 0.00552 0.00731 -0.00820 -0.01421 0.00000
|
||
|
69 5PX -0.36158 -0.29644 0.03052 -0.21897 -0.32832
|
||
|
70 5PY -0.20876 -0.17115 -0.25422 0.03052 0.56866
|
||
|
71 5PZ -0.15798 -0.29501 0.01591 0.02756 0.00000
|
||
|
72 6D 0 0.00554 -0.00249 0.00040 0.00068 0.00000
|
||
|
73 6D+1 -0.01154 -0.02976 -0.00753 -0.02144 -0.00353
|
||
|
74 6D-1 -0.00666 -0.01718 -0.01274 -0.00753 0.00612
|
||
|
75 6D+2 -0.00766 -0.01028 -0.00042 -0.01154 0.01041
|
||
|
76 6D-2 -0.01327 -0.01781 -0.01154 -0.01374 -0.00601
|
||
|
26 27 28 29 30
|
||
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 0.98434 0.98434 1.11674 1.11674 1.24389
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.03035
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.10080
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.81480
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.18914
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.89390
|
||
|
6 6PX 0.02752 0.00000 0.09383 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.02752 0.00000 0.09383 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.08316
|
||
|
9 7PX -0.04424 0.00000 0.56293 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.04424 0.00000 0.56293 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.10284
|
||
|
12 8PX -0.03142 0.00000 -0.16584 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.03142 0.00000 -0.16584 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09839
|
||
|
15 9PX -0.16041 0.00000 -0.21635 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.16041 0.00000 -0.21635 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.27573
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 1.05868
|
||
|
19 10D+1 -0.39003 0.00000 0.15985 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.39003 0.00000 0.15985 0.00000
|
||
|
21 10D+2 0.00000 0.70278 0.00000 -0.83054 0.00000
|
||
|
22 10D-2 0.70278 0.00000 -0.83054 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.12550
|
||
|
24 11D+1 0.02231 0.00000 0.18186 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.02231 0.00000 0.18186 0.00000
|
||
|
26 11D+2 0.00000 0.01515 0.00000 0.10286 0.00000
|
||
|
27 11D-2 0.01515 0.00000 0.10286 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.02834
|
||
|
29 12F+1 -0.06140 0.00000 0.05550 0.00000 0.00000
|
||
|
30 12F-1 0.00000 -0.06140 0.00000 0.05550 0.00000
|
||
|
31 12F+2 0.00000 0.01098 0.00000 0.07248 0.00000
|
||
|
32 12F-2 0.01098 0.00000 0.07248 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.09668
|
||
|
35 2 H 1S 0.00000 -0.00205 0.00000 -0.03250 0.00234
|
||
|
36 2S 0.00000 0.22137 0.00000 0.00408 -0.36039
|
||
|
37 3S 0.00000 -0.09408 0.00000 -0.70605 -0.34289
|
||
|
38 4PX 0.02897 0.00000 -0.07477 0.00000 0.00000
|
||
|
39 4PY 0.00000 -0.04724 0.00000 -0.01831 -0.02787
|
||
|
40 4PZ 0.00000 -0.06328 0.00000 0.01402 -0.06792
|
||
|
41 5PX -0.29839 0.00000 0.95888 0.00000 0.00000
|
||
|
42 5PY 0.00000 0.60862 0.00000 0.69731 0.33832
|
||
|
43 5PZ 0.00000 0.78836 0.00000 -0.37884 0.86905
|
||
|
44 6D 0 0.00000 0.00269 0.00000 -0.00579 0.00934
|
||
|
45 6D+1 0.00692 0.00000 0.00707 0.00000 0.00000
|
||
|
46 6D-1 0.00000 -0.00167 0.00000 0.02720 0.00637
|
||
|
47 6D+2 0.00000 0.00296 0.00000 0.01119 -0.00162
|
||
|
48 6D-2 0.02862 0.00000 -0.00692 0.00000 0.00000
|
||
|
49 3 H 1S -0.00177 0.00102 -0.02814 0.01625 0.00234
|
||
|
50 2S 0.19171 -0.11068 0.00353 -0.00204 -0.36039
|
||
|
51 3S -0.08147 0.04704 -0.61145 0.35302 -0.34289
|
||
|
52 4PX -0.02819 0.03300 -0.03243 -0.02445 -0.02414
|
||
|
53 4PY 0.03300 0.00991 -0.02445 -0.06066 0.01393
|
||
|
54 4PZ -0.05480 0.03164 0.01214 -0.00701 -0.06792
|
||
|
55 5PX 0.38187 -0.39275 0.76270 0.11327 0.29300
|
||
|
56 5PY -0.39275 -0.07163 0.11327 0.89349 -0.16916
|
||
|
57 5PZ 0.68274 -0.39418 -0.32809 0.18942 0.86905
|
||
|
58 6D 0 0.00233 -0.00134 -0.00501 0.00289 0.00934
|
||
|
59 6D+1 0.00048 0.00372 0.02217 -0.00871 0.00552
|
||
|
60 6D-1 0.00372 0.00477 -0.00871 0.01210 -0.00318
|
||
|
61 6D+2 0.01111 0.02220 -0.00784 -0.00239 0.00081
|
||
|
62 6D-2 0.00937 0.01111 0.00667 -0.00784 -0.00140
|
||
|
63 4 H 1S 0.00177 0.00102 0.02814 0.01625 0.00234
|
||
|
64 2S -0.19171 -0.11068 -0.00353 -0.00204 -0.36039
|
||
|
65 3S 0.08147 0.04704 0.61145 0.35302 -0.34289
|
||
|
66 4PX -0.02819 -0.03300 -0.03243 0.02445 0.02414
|
||
|
67 4PY -0.03300 0.00991 0.02445 -0.06066 0.01393
|
||
|
68 4PZ 0.05480 0.03164 -0.01214 -0.00701 -0.06792
|
||
|
69 5PX 0.38187 0.39275 0.76270 -0.11327 -0.29300
|
||
|
70 5PY 0.39275 -0.07163 -0.11327 0.89349 -0.16916
|
||
|
71 5PZ -0.68274 -0.39418 0.32809 0.18942 0.86905
|
||
|
72 6D 0 -0.00233 -0.00134 0.00501 0.00289 0.00934
|
||
|
73 6D+1 0.00048 -0.00372 0.02217 0.00871 -0.00552
|
||
|
74 6D-1 -0.00372 0.00477 0.00871 0.01210 -0.00318
|
||
|
75 6D+2 -0.01111 0.02220 0.00784 -0.00239 0.00081
|
||
|
76 6D-2 0.00937 -0.01111 0.00667 0.00784 0.00140
|
||
|
31 32 33 34 35
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.32521 1.32521 1.45012 1.51054 1.51054
|
||
|
1 1 P 1S 0.00000 0.00000 0.05322 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.08047 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 1.21367 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.03528 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 2.73724 0.00000 0.00000
|
||
|
6 6PX -0.04211 0.00000 0.00000 0.02379 0.00000
|
||
|
7 6PY 0.00000 0.04211 0.00000 0.00000 0.02379
|
||
|
8 6PZ 0.00000 0.00000 0.04120 0.00000 0.00000
|
||
|
9 7PX 2.39283 0.00000 0.00000 -0.41626 0.00000
|
||
|
10 7PY 0.00000 -2.39283 0.00000 0.00000 -0.41626
|
||
|
11 7PZ 0.00000 0.00000 -1.52998 0.00000 0.00000
|
||
|
12 8PX -0.08352 0.00000 0.00000 -0.01571 0.00000
|
||
|
13 8PY 0.00000 0.08352 0.00000 0.00000 -0.01571
|
||
|
14 8PZ 0.00000 0.00000 -0.02399 0.00000 0.00000
|
||
|
15 9PX 1.86595 0.00000 0.00000 -0.38114 0.00000
|
||
|
16 9PY 0.00000 -1.86595 0.00000 0.00000 -0.38114
|
||
|
17 9PZ 0.00000 0.00000 -0.77551 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.26783 0.00000 0.00000
|
||
|
19 10D+1 -2.29208 0.00000 0.00000 0.96686 0.00000
|
||
|
20 10D-1 0.00000 2.29208 0.00000 0.00000 0.96686
|
||
|
21 10D+2 0.00000 1.30472 0.00000 0.00000 -0.46756
|
||
|
22 10D-2 -1.30472 0.00000 0.00000 -0.46756 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.61000 0.00000 0.00000
|
||
|
24 11D+1 0.18099 0.00000 0.00000 -0.76939 0.00000
|
||
|
25 11D-1 0.00000 -0.18099 0.00000 0.00000 -0.76939
|
||
|
26 11D+2 0.00000 -0.34926 0.00000 0.00000 0.90595
|
||
|
27 11D-2 0.34926 0.00000 0.00000 0.90595 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.06327 0.00000 0.00000
|
||
|
29 12F+1 0.03964 0.00000 0.00000 0.12387 0.00000
|
||
|
30 12F-1 0.00000 -0.03964 0.00000 0.00000 0.12387
|
||
|
31 12F+2 0.00000 -0.24353 0.00000 0.00000 -0.10699
|
||
|
32 12F-2 0.24353 0.00000 0.00000 -0.10699 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.02774 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 0.05228 -0.09830 0.00000 0.00804
|
||
|
36 2S 0.00000 2.47154 -0.81373 0.00000 0.48674
|
||
|
37 3S 0.00000 1.64280 -0.81074 0.00000 0.26168
|
||
|
38 4PX 0.06350 0.00000 0.00000 0.02192 0.00000
|
||
|
39 4PY 0.00000 0.04124 -0.08466 0.00000 -0.00503
|
||
|
40 4PZ 0.00000 -0.03963 0.01161 0.00000 -0.02730
|
||
|
41 5PX -0.72035 0.00000 0.00000 0.20616 0.00000
|
||
|
42 5PY 0.00000 -1.33893 1.03221 0.00000 -0.20185
|
||
|
43 5PZ 0.00000 1.10856 -0.41615 0.00000 0.18946
|
||
|
44 6D 0 0.00000 -0.00447 -0.01311 0.00000 -0.03566
|
||
|
45 6D+1 0.01998 0.00000 0.00000 0.02715 0.00000
|
||
|
46 6D-1 0.00000 -0.04793 0.02432 0.00000 0.00824
|
||
|
47 6D+2 0.00000 -0.04478 -0.00809 0.00000 -0.02294
|
||
|
48 6D-2 -0.00149 0.00000 0.00000 -0.05971 0.00000
|
||
|
49 3 H 1S -0.04528 -0.02614 -0.09830 0.00696 -0.00402
|
||
|
50 2S -2.14041 -1.23577 -0.81373 0.42153 -0.24337
|
||
|
51 3S -1.42271 -0.82140 -0.81074 0.22662 -0.13084
|
||
|
52 4PX -0.01505 -0.04535 -0.07332 0.00171 0.01167
|
||
|
53 4PY 0.04535 -0.03732 0.04233 0.01167 0.01518
|
||
|
54 4PZ 0.03432 0.01981 0.01161 -0.02364 0.01365
|
||
|
55 5PX 0.82411 0.89169 0.89392 -0.09985 0.17667
|
||
|
56 5PY -0.89169 0.20553 -0.51610 0.17667 0.10416
|
||
|
57 5PZ -0.96004 -0.55428 -0.41615 0.16408 -0.09473
|
||
|
58 6D 0 0.00387 0.00224 -0.01311 -0.03088 0.01783
|
||
|
59 6D+1 0.04094 0.01210 0.02106 0.01297 0.00819
|
||
|
60 6D-1 -0.01210 -0.02697 -0.01216 0.00819 0.02242
|
||
|
61 6D+2 -0.02003 -0.01008 0.00405 -0.01592 -0.05052
|
||
|
62 6D-2 0.03321 0.02003 -0.00701 -0.03213 -0.01592
|
||
|
63 4 H 1S 0.04528 -0.02614 -0.09830 -0.00696 -0.00402
|
||
|
64 2S 2.14041 -1.23577 -0.81373 -0.42153 -0.24337
|
||
|
65 3S 1.42271 -0.82140 -0.81074 -0.22662 -0.13084
|
||
|
66 4PX -0.01505 0.04535 0.07332 0.00171 -0.01167
|
||
|
67 4PY -0.04535 -0.03732 0.04233 -0.01167 0.01518
|
||
|
68 4PZ -0.03432 0.01981 0.01161 0.02364 0.01365
|
||
|
69 5PX 0.82411 -0.89169 -0.89392 -0.09985 -0.17667
|
||
|
70 5PY 0.89169 0.20553 -0.51610 -0.17667 0.10416
|
||
|
71 5PZ 0.96004 -0.55428 -0.41615 -0.16408 -0.09473
|
||
|
72 6D 0 -0.00387 0.00224 -0.01311 0.03088 0.01783
|
||
|
73 6D+1 0.04094 -0.01210 -0.02106 0.01297 -0.00819
|
||
|
74 6D-1 0.01210 -0.02697 -0.01216 -0.00819 0.02242
|
||
|
75 6D+2 0.02003 -0.01008 0.00405 0.01592 -0.05052
|
||
|
76 6D-2 0.03321 -0.02003 0.00701 -0.03213 0.01592
|
||
|
36 37 38 39 40
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
||
|
Eigenvalues -- 1.55764 1.59253 1.78983 1.78983 1.81265
|
||
|
1 1 P 1S 0.02423 0.01871 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00020 -0.00887 0.00000 0.00000 0.00000
|
||
|
3 3S 0.49353 0.35970 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00494 -0.03911 0.00000 0.00000 0.00000
|
||
|
5 5S 1.70548 1.97871 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.04983 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.04983 0.00000
|
||
|
8 6PZ 0.04777 0.07053 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.35408 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.35408 0.00000
|
||
|
11 7PZ -0.84902 -0.77894 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.13845 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.13845 0.00000
|
||
|
14 8PZ -0.05479 -0.10525 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.16687 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.16687 0.00000
|
||
|
17 9PZ -0.56285 -0.78290 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.83013 0.81427 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.62502 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.62502 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.56328 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.56328 0.00000 0.00000
|
||
|
23 11D 0 -0.88595 -0.58444 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.82861 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.82861 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.65708 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.65708 0.00000 0.00000
|
||
|
28 12F 0 -0.40215 0.63135 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.29253 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.29253 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.54959 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.54959 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 1.15435
|
||
|
34 12F-3 -0.38876 0.47249 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S -0.05389 -0.06029 0.00000 0.18789 0.00000
|
||
|
36 2S -0.48701 -0.51929 0.00000 -0.49794 0.00000
|
||
|
37 3S -0.46220 -0.51949 0.00000 0.33569 0.00000
|
||
|
38 4PX 0.00000 0.00000 -0.02568 0.00000 -0.04290
|
||
|
39 4PY -0.03736 -0.04160 0.00000 0.10575 0.00000
|
||
|
40 4PZ 0.02720 0.01085 0.00000 -0.08983 0.00000
|
||
|
41 5PX 0.00000 0.00000 0.15559 0.00000 0.45520
|
||
|
42 5PY 0.60083 0.63593 0.00000 -0.50687 0.00000
|
||
|
43 5PZ -0.10739 0.03013 0.00000 0.47957 0.00000
|
||
|
44 6D 0 0.05061 -0.00166 0.00000 0.00716 0.00000
|
||
|
45 6D+1 0.00000 0.00000 -0.00348 0.00000 -0.02361
|
||
|
46 6D-1 0.00184 -0.02234 0.00000 0.02798 0.00000
|
||
|
47 6D+2 0.00253 0.04047 0.00000 0.02447 0.00000
|
||
|
48 6D-2 0.00000 0.00000 -0.01730 0.00000 -0.02221
|
||
|
49 3 H 1S -0.05389 -0.06029 0.16272 -0.09395 0.00000
|
||
|
50 2S -0.48701 -0.51929 -0.43123 0.24897 0.00000
|
||
|
51 3S -0.46220 -0.51949 0.29072 -0.16785 0.00000
|
||
|
52 4PX -0.03236 -0.03603 0.07290 -0.05691 0.02145
|
||
|
53 4PY 0.01868 0.02080 -0.05691 0.00718 0.03716
|
||
|
54 4PZ 0.02720 0.01085 -0.07780 0.04492 0.00000
|
||
|
55 5PX 0.52033 0.55073 -0.34125 0.28685 -0.22760
|
||
|
56 5PY -0.30041 -0.31796 0.28685 -0.01002 -0.39421
|
||
|
57 5PZ -0.10739 0.03013 0.41532 -0.23978 0.00000
|
||
|
58 6D 0 0.05061 -0.00166 0.00620 -0.00358 0.00000
|
||
|
59 6D+1 0.00159 -0.01935 0.02012 -0.01362 0.01180
|
||
|
60 6D-1 -0.00092 0.01117 -0.01362 0.00439 0.02044
|
||
|
61 6D+2 -0.00126 -0.02023 -0.01808 -0.00686 0.01924
|
||
|
62 6D-2 0.00219 0.03505 0.01403 -0.01808 0.01111
|
||
|
63 4 H 1S -0.05389 -0.06029 -0.16272 -0.09395 0.00000
|
||
|
64 2S -0.48701 -0.51929 0.43123 0.24897 0.00000
|
||
|
65 3S -0.46220 -0.51949 -0.29072 -0.16785 0.00000
|
||
|
66 4PX 0.03236 0.03603 0.07290 0.05691 0.02145
|
||
|
67 4PY 0.01868 0.02080 0.05691 0.00718 -0.03716
|
||
|
68 4PZ 0.02720 0.01085 0.07780 0.04492 0.00000
|
||
|
69 5PX -0.52033 -0.55073 -0.34125 -0.28685 -0.22760
|
||
|
70 5PY -0.30041 -0.31796 -0.28685 -0.01002 0.39421
|
||
|
71 5PZ -0.10739 0.03013 -0.41532 -0.23978 0.00000
|
||
|
72 6D 0 0.05061 -0.00166 -0.00620 -0.00358 0.00000
|
||
|
73 6D+1 -0.00159 0.01935 0.02012 0.01362 0.01180
|
||
|
74 6D-1 -0.00092 0.01117 0.01362 0.00439 -0.02044
|
||
|
75 6D+2 -0.00126 -0.02023 0.01808 -0.00686 -0.01924
|
||
|
76 6D-2 -0.00219 -0.03505 0.01403 0.01808 0.01111
|
||
|
41 42 43 44 45
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.90444 1.90444 1.96690 1.99586 1.99586
|
||
|
1 1 P 1S 0.00000 0.00000 0.03896 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.15690 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.54473 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.09526 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 4.00814 0.00000 0.00000
|
||
|
6 6PX -0.13883 0.00000 0.00000 0.00000 0.26342
|
||
|
7 6PY 0.00000 -0.13883 0.00000 0.26342 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.10131 0.00000 0.00000
|
||
|
9 7PX 0.46214 0.00000 0.00000 0.00000 -0.77447
|
||
|
10 7PY 0.00000 0.46214 0.00000 -0.77447 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -1.14745 0.00000 0.00000
|
||
|
12 8PX 0.31953 0.00000 0.00000 0.00000 -0.64112
|
||
|
13 8PY 0.00000 0.31953 0.00000 -0.64112 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.22435 0.00000 0.00000
|
||
|
15 9PX 0.50200 0.00000 0.00000 0.00000 -0.75348
|
||
|
16 9PY 0.00000 0.50200 0.00000 -0.75348 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -1.12296 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.66010 0.00000 0.00000
|
||
|
19 10D+1 -0.89811 0.00000 0.00000 0.00000 0.50045
|
||
|
20 10D-1 0.00000 -0.89811 0.00000 0.50045 0.00000
|
||
|
21 10D+2 0.00000 0.30395 0.00000 1.23718 0.00000
|
||
|
22 10D-2 0.30395 0.00000 0.00000 0.00000 1.23718
|
||
|
23 11D 0 0.00000 0.00000 0.14593 0.00000 0.00000
|
||
|
24 11D+1 -0.06512 0.00000 0.00000 0.00000 0.50577
|
||
|
25 11D-1 0.00000 -0.06512 0.00000 0.50577 0.00000
|
||
|
26 11D+2 0.00000 -0.37884 0.00000 0.13242 0.00000
|
||
|
27 11D-2 -0.37884 0.00000 0.00000 0.00000 0.13242
|
||
|
28 12F 0 0.00000 0.00000 0.92664 0.00000 0.00000
|
||
|
29 12F+1 1.14031 0.00000 0.00000 0.00000 0.09510
|
||
|
30 12F-1 0.00000 1.14031 0.00000 0.09510 0.00000
|
||
|
31 12F+2 0.00000 0.03216 0.00000 -1.19477 0.00000
|
||
|
32 12F-2 0.03216 0.00000 0.00000 0.00000 -1.19477
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -1.12653 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.00264 0.12884 -0.13880 0.00000
|
||
|
36 2S 0.00000 -0.82689 -1.63749 1.88650 0.00000
|
||
|
37 3S 0.00000 -0.38374 -0.77168 0.51234 0.00000
|
||
|
38 4PX 0.02420 0.00000 0.00000 0.00000 0.04886
|
||
|
39 4PY 0.00000 -0.07563 -0.00869 0.06395 0.00000
|
||
|
40 4PZ 0.00000 -0.02406 0.04651 -0.05670 0.00000
|
||
|
41 5PX -0.38771 0.00000 0.00000 0.00000 -0.60242
|
||
|
42 5PY 0.00000 0.90883 0.58482 -0.91364 0.00000
|
||
|
43 5PZ 0.00000 0.22075 -0.78836 0.79821 0.00000
|
||
|
44 6D 0 0.00000 0.00214 -0.00840 -0.00855 0.00000
|
||
|
45 6D+1 -0.04473 0.00000 0.00000 0.00000 -0.02947
|
||
|
46 6D-1 0.00000 -0.00730 0.03637 -0.01230 0.00000
|
||
|
47 6D+2 0.00000 0.01293 0.02729 0.00485 0.00000
|
||
|
48 6D-2 -0.01881 0.00000 0.00000 0.00000 -0.00854
|
||
|
49 3 H 1S -0.00229 0.00132 0.12884 0.06940 -0.12020
|
||
|
50 2S -0.71610 0.41344 -1.63749 -0.94325 1.63376
|
||
|
51 3S -0.33233 0.19187 -0.77168 -0.25617 0.44370
|
||
|
52 4PX -0.05067 0.04323 -0.00753 -0.00653 0.06018
|
||
|
53 4PY 0.04323 -0.00075 0.00435 0.05264 -0.00653
|
||
|
54 4PZ -0.02083 0.01203 0.04651 0.02835 -0.04910
|
||
|
55 5PX 0.58470 -0.56142 0.50647 0.13476 -0.83583
|
||
|
56 5PY -0.56142 -0.06358 -0.29241 -0.68023 0.13476
|
||
|
57 5PZ 0.19118 -0.11038 -0.78836 -0.39911 0.69127
|
||
|
58 6D 0 0.00185 -0.00107 -0.00840 0.00428 -0.00741
|
||
|
59 6D+1 -0.01666 -0.01621 0.03150 -0.00743 -0.01659
|
||
|
60 6D-1 -0.01621 -0.03537 -0.01818 -0.02518 -0.00743
|
||
|
61 6D+2 -0.01374 -0.01088 -0.01364 -0.00519 -0.00580
|
||
|
62 6D-2 0.00499 -0.01374 0.02363 -0.00580 0.00150
|
||
|
63 4 H 1S 0.00229 0.00132 0.12884 0.06940 0.12020
|
||
|
64 2S 0.71610 0.41344 -1.63749 -0.94325 -1.63376
|
||
|
65 3S 0.33233 0.19187 -0.77168 -0.25617 -0.44370
|
||
|
66 4PX -0.05067 -0.04323 0.00753 0.00653 0.06018
|
||
|
67 4PY -0.04323 -0.00075 0.00435 0.05264 0.00653
|
||
|
68 4PZ 0.02083 0.01203 0.04651 0.02835 0.04910
|
||
|
69 5PX 0.58470 0.56142 -0.50647 -0.13476 -0.83583
|
||
|
70 5PY 0.56142 -0.06358 -0.29241 -0.68023 -0.13476
|
||
|
71 5PZ -0.19118 -0.11038 -0.78836 -0.39911 -0.69127
|
||
|
72 6D 0 -0.00185 -0.00107 -0.00840 0.00428 0.00741
|
||
|
73 6D+1 -0.01666 0.01621 -0.03150 0.00743 -0.01659
|
||
|
74 6D-1 0.01621 -0.03537 -0.01818 -0.02518 0.00743
|
||
|
75 6D+2 0.01374 -0.01088 -0.01364 -0.00519 0.00580
|
||
|
76 6D-2 0.00499 0.01374 -0.02363 0.00580 0.00150
|
||
|
46 47 48 49 50
|
||
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
||
|
Eigenvalues -- 2.36012 2.67631 2.67631 2.90936 2.99538
|
||
|
1 1 P 1S -0.03126 0.00000 0.00000 0.01501 0.00000
|
||
|
2 2S 0.42564 0.00000 0.00000 -0.39683 0.00000
|
||
|
3 3S 0.02260 0.00000 0.00000 -0.27439 0.00000
|
||
|
4 4S -0.55754 0.00000 0.00000 0.46773 0.00000
|
||
|
5 5S -2.43467 0.00000 0.00000 3.29872 0.00000
|
||
|
6 6PX 0.00000 0.57807 0.00000 0.00000 0.44430
|
||
|
7 6PY 0.00000 0.00000 0.57807 0.00000 0.00000
|
||
|
8 6PZ 0.67451 0.00000 0.00000 -0.13907 0.00000
|
||
|
9 7PX 0.00000 3.54735 0.00000 0.00000 3.54253
|
||
|
10 7PY 0.00000 0.00000 3.54735 0.00000 0.00000
|
||
|
11 7PZ 2.78521 0.00000 0.00000 -1.29807 0.00000
|
||
|
12 8PX 0.00000 -1.65971 0.00000 0.00000 -1.26046
|
||
|
13 8PY 0.00000 0.00000 -1.65971 0.00000 0.00000
|
||
|
14 8PZ -1.84433 0.00000 0.00000 0.36848 0.00000
|
||
|
15 9PX 0.00000 0.27093 0.00000 0.00000 0.59650
|
||
|
16 9PY 0.00000 0.00000 0.27093 0.00000 0.00000
|
||
|
17 9PZ 0.11377 0.00000 0.00000 -1.14061 0.00000
|
||
|
18 10D 0 -0.19348 0.00000 0.00000 0.32967 0.00000
|
||
|
19 10D+1 0.00000 -1.31556 0.00000 0.00000 -1.64070
|
||
|
20 10D-1 0.00000 0.00000 -1.31556 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -1.02511 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -1.02511 0.00000 0.00000 -1.01639
|
||
|
23 11D 0 0.08005 0.00000 0.00000 -0.12988 0.00000
|
||
|
24 11D+1 0.00000 -0.44347 0.00000 0.00000 -0.31077
|
||
|
25 11D-1 0.00000 0.00000 -0.44347 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.31972 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.31972 0.00000 0.00000 -0.32121
|
||
|
28 12F 0 -0.35105 0.00000 0.00000 -0.02676 0.00000
|
||
|
29 12F+1 0.00000 0.27725 0.00000 0.00000 0.14555
|
||
|
30 12F-1 0.00000 0.00000 0.27725 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.97789 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.97789 0.00000 0.00000 0.43443
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.35169 0.00000 0.00000 0.10807 0.00000
|
||
|
35 2 H 1S 0.11625 0.00000 -0.55695 0.90374 0.00000
|
||
|
36 2S 0.86172 0.00000 -1.98136 -1.83272 0.00000
|
||
|
37 3S 0.44703 0.00000 -0.69772 -0.42824 0.00000
|
||
|
38 4PX 0.00000 -0.05267 0.00000 0.00000 0.00771
|
||
|
39 4PY -0.02137 0.00000 -0.06613 0.00335 0.00000
|
||
|
40 4PZ 0.01227 0.00000 0.01949 -0.00142 0.00000
|
||
|
41 5PX 0.00000 0.01164 0.00000 0.00000 -0.26346
|
||
|
42 5PY -0.56583 0.00000 1.22191 0.60615 0.00000
|
||
|
43 5PZ 0.14016 0.00000 -0.80459 -0.03913 0.00000
|
||
|
44 6D 0 -0.00664 0.00000 0.00178 -0.03452 0.00000
|
||
|
45 6D+1 0.00000 -0.09338 0.00000 0.00000 -0.03694
|
||
|
46 6D-1 -0.10160 0.00000 0.19509 -0.03501 0.00000
|
||
|
47 6D+2 -0.06845 0.00000 0.13903 -0.10336 0.00000
|
||
|
48 6D-2 0.00000 -0.03165 0.00000 0.00000 -0.10126
|
||
|
49 3 H 1S 0.11625 -0.48233 0.27847 0.90374 0.99557
|
||
|
50 2S 0.86172 -1.71590 0.99068 -1.83272 -3.50428
|
||
|
51 3S 0.44703 -0.60424 0.34886 -0.42824 -0.02353
|
||
|
52 4PX -0.01851 -0.06276 0.00583 0.00290 0.01388
|
||
|
53 4PY 0.01068 0.00583 -0.05603 -0.00167 -0.00356
|
||
|
54 4PZ 0.01227 0.01688 -0.00974 -0.00142 0.01029
|
||
|
55 5PX -0.49002 0.91934 -0.52406 0.52494 0.92969
|
||
|
56 5PY 0.28291 -0.52406 0.31421 -0.30308 -0.68886
|
||
|
57 5PZ 0.14016 -0.69680 0.40230 -0.03913 -0.82532
|
||
|
58 6D 0 -0.00664 0.00154 -0.00089 -0.03452 -0.00636
|
||
|
59 6D+1 -0.08798 0.12297 -0.12491 -0.03032 -0.06907
|
||
|
60 6D-1 0.05080 -0.12491 -0.02126 0.01750 0.01855
|
||
|
61 6D+2 0.03422 -0.07390 0.01102 0.05168 -0.03754
|
||
|
62 6D-2 -0.05928 0.09636 -0.07390 -0.08951 -0.03623
|
||
|
63 4 H 1S 0.11625 0.48233 0.27847 0.90374 -0.99557
|
||
|
64 2S 0.86172 1.71590 0.99068 -1.83272 3.50428
|
||
|
65 3S 0.44703 0.60424 0.34886 -0.42824 0.02353
|
||
|
66 4PX 0.01851 -0.06276 -0.00583 -0.00290 0.01388
|
||
|
67 4PY 0.01068 -0.00583 -0.05603 -0.00167 0.00356
|
||
|
68 4PZ 0.01227 -0.01688 -0.00974 -0.00142 -0.01029
|
||
|
69 5PX 0.49002 0.91934 0.52406 -0.52494 0.92969
|
||
|
70 5PY 0.28291 0.52406 0.31421 -0.30308 0.68886
|
||
|
71 5PZ 0.14016 0.69680 0.40230 -0.03913 0.82532
|
||
|
72 6D 0 -0.00664 -0.00154 -0.00089 -0.03452 0.00636
|
||
|
73 6D+1 0.08798 0.12297 0.12491 0.03032 -0.06907
|
||
|
74 6D-1 0.05080 0.12491 -0.02126 0.01750 -0.01855
|
||
|
75 6D+2 0.03422 0.07390 0.01102 0.05168 0.03754
|
||
|
76 6D-2 0.05928 0.09636 0.07390 0.08951 -0.03623
|
||
|
51 52 53 54 55
|
||
|
(E)--V (E)--V (E)--V (A2)--V (E)--V
|
||
|
Eigenvalues -- 2.99538 3.47689 3.47689 3.49704 3.54416
|
||
|
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 6PX 0.00000 -0.03051 0.00000 0.00000 0.15090
|
||
|
7 6PY -0.44430 0.00000 -0.03051 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.21339 0.00000 0.00000 1.22409
|
||
|
10 7PY -3.54253 0.00000 -0.21339 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.08594 0.00000 0.00000 -0.44603
|
||
|
13 8PY 1.26046 0.00000 0.08594 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.09255 0.00000 0.00000 0.30587
|
||
|
16 9PY -0.59650 0.00000 -0.09255 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.23725 0.00000 0.00000 -0.77210
|
||
|
20 10D-1 1.64070 0.00000 0.23725 0.00000 0.00000
|
||
|
21 10D+2 1.01639 0.00000 -0.04402 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.04402 0.00000 0.00000 -0.47987
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.04731 0.00000 0.00000 0.03992
|
||
|
25 11D-1 0.31077 0.00000 -0.04731 0.00000 0.00000
|
||
|
26 11D+2 0.32121 0.00000 0.09191 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.09191 0.00000 0.00000 -0.10686
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00719 0.00000 0.00000 0.09950
|
||
|
30 12F-1 -0.14555 0.00000 0.00719 0.00000 0.00000
|
||
|
31 12F+2 -0.43443 0.00000 -0.05182 0.00000 0.00000
|
||
|
32 12F-2 0.00000 -0.05182 0.00000 0.00000 0.09325
|
||
|
33 12F+3 0.00000 0.00000 0.00000 -0.00842 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S -1.14959 0.00000 -0.03542 0.00000 0.00000
|
||
|
36 2S 4.04639 0.00000 0.24229 0.00000 0.00000
|
||
|
37 3S 0.02717 0.00000 0.04438 0.00000 0.00000
|
||
|
38 4PX 0.00000 0.00458 0.00000 -0.24819 0.00962
|
||
|
39 4PY -0.01594 0.00000 0.01115 0.00000 0.00000
|
||
|
40 4PZ -0.01188 0.00000 0.01506 0.00000 0.00000
|
||
|
41 5PX 0.00000 0.05915 0.00000 0.10255 -0.09255
|
||
|
42 5PY -1.32741 0.00000 -0.10203 0.00000 0.00000
|
||
|
43 5PZ 0.95300 0.00000 0.03360 0.00000 0.00000
|
||
|
44 6D 0 0.00734 0.00000 -0.42484 0.00000 0.00000
|
||
|
45 6D+1 0.00000 -0.11376 0.00000 0.27055 0.58039
|
||
|
46 6D-1 0.07979 0.00000 -0.40019 0.00000 0.00000
|
||
|
47 6D+2 0.01455 0.00000 0.56165 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.07325 0.00000 0.46826 0.37868
|
||
|
49 3 H 1S 0.57479 -0.03068 0.01771 0.00000 0.10208
|
||
|
50 2S -2.02320 0.20983 -0.12114 0.00000 -1.00123
|
||
|
51 3S -0.01358 0.03844 -0.02219 0.00000 -0.19695
|
||
|
52 4PX 0.00356 0.00951 -0.00284 0.12410 -0.22633
|
||
|
53 4PY -0.00976 -0.00284 0.00623 0.21494 0.13623
|
||
|
54 4PZ 0.00594 0.01304 -0.00753 0.00000 -0.18509
|
||
|
55 5PX 0.68886 -0.06173 0.06980 -0.05127 0.40812
|
||
|
56 5PY -0.13426 0.06980 0.01886 -0.08881 -0.28906
|
||
|
57 5PZ -0.47650 0.02910 -0.01680 0.00000 -0.18116
|
||
|
58 6D 0 -0.00367 -0.36792 0.21242 0.00000 -0.25819
|
||
|
59 6D+1 -0.01855 -0.32858 0.12403 -0.13528 0.20370
|
||
|
60 6D-1 0.04765 0.12403 -0.18537 -0.23431 0.21749
|
||
|
61 6D+2 0.07958 -0.21148 0.19535 -0.40552 0.20103
|
||
|
62 6D-2 0.03754 0.43955 -0.21148 -0.23413 0.03049
|
||
|
63 4 H 1S 0.57479 0.03068 0.01771 0.00000 -0.10208
|
||
|
64 2S -2.02320 -0.20983 -0.12114 0.00000 1.00123
|
||
|
65 3S -0.01358 -0.03844 -0.02219 0.00000 0.19695
|
||
|
66 4PX -0.00356 0.00951 0.00284 0.12410 -0.22633
|
||
|
67 4PY -0.00976 0.00284 0.00623 -0.21494 -0.13623
|
||
|
68 4PZ 0.00594 -0.01304 -0.00753 0.00000 0.18509
|
||
|
69 5PX -0.68886 -0.06173 -0.06980 -0.05127 0.40812
|
||
|
70 5PY -0.13426 -0.06980 0.01886 0.08881 0.28906
|
||
|
71 5PZ -0.47650 -0.02910 -0.01680 0.00000 0.18116
|
||
|
72 6D 0 -0.00367 0.36792 0.21242 0.00000 0.25819
|
||
|
73 6D+1 0.01855 -0.32858 -0.12403 -0.13528 0.20370
|
||
|
74 6D-1 0.04765 -0.12403 -0.18537 0.23431 -0.21749
|
||
|
75 6D+2 0.07958 0.21148 0.19535 0.40552 -0.20103
|
||
|
76 6D-2 -0.03754 0.43955 0.21148 -0.23413 0.03049
|
||
|
56 57 58 59 60
|
||
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 3.54416 3.77436 3.86315 3.86315 3.91097
|
||
|
1 1 P 1S 0.00000 0.00016 0.00000 0.00000 0.00359
|
||
|
2 2S 0.00000 0.10282 0.00000 0.00000 1.30782
|
||
|
3 3S 0.00000 0.16798 0.00000 0.00000 2.11604
|
||
|
4 4S 0.00000 -0.13407 0.00000 0.00000 -1.87613
|
||
|
5 5S 0.00000 -0.03654 0.00000 0.00000 0.92556
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.06462 0.00000
|
||
|
7 6PY 0.15090 0.00000 -0.06462 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.01387 0.00000 0.00000 -0.21954
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.36249 0.00000
|
||
|
10 7PY 1.22409 0.00000 -0.36249 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.14788 0.00000 0.00000 -1.06598
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.10301 0.00000
|
||
|
13 8PY -0.44603 0.00000 0.10301 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.04576 0.00000 0.00000 0.53163
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.62720 0.00000
|
||
|
16 9PY 0.30587 0.00000 -0.62720 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.03121 0.00000 0.00000 -0.39032
|
||
|
18 10D 0 0.00000 -0.10131 0.00000 0.00000 0.06354
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.64133 0.00000
|
||
|
20 10D-1 -0.77210 0.00000 0.64133 0.00000 0.00000
|
||
|
21 10D+2 -0.47987 0.00000 0.40422 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.40422 0.00000
|
||
|
23 11D 0 0.00000 0.10376 0.00000 0.00000 -0.11965
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.07604 0.00000
|
||
|
25 11D-1 0.03992 0.00000 -0.07604 0.00000 0.00000
|
||
|
26 11D+2 -0.10686 0.00000 0.06171 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.06171 0.00000
|
||
|
28 12F 0 0.00000 0.27982 0.00000 0.00000 0.08950
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.40840 0.00000
|
||
|
30 12F-1 0.09950 0.00000 -0.40840 0.00000 0.00000
|
||
|
31 12F+2 0.09325 0.00000 -0.39292 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.39292 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.31851 0.00000 0.00000 -0.14120
|
||
|
35 2 H 1S 0.11787 -0.00613 0.06809 0.00000 0.03663
|
||
|
36 2S -1.15612 -0.01438 0.72211 0.00000 -0.67183
|
||
|
37 3S -0.22742 -0.00078 0.45042 0.00000 -0.29059
|
||
|
38 4PX 0.00000 0.00000 0.00000 -0.42150 0.00000
|
||
|
39 4PY -0.30498 -0.08198 0.03771 0.00000 -0.53490
|
||
|
40 4PZ -0.21372 -0.02720 -0.41645 0.00000 0.09749
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.17369 0.00000
|
||
|
42 5PY 0.57501 0.06584 -0.41772 0.00000 0.67671
|
||
|
43 5PZ -0.20918 0.01072 0.30559 0.00000 -0.24834
|
||
|
44 6D 0 -0.29813 0.47045 -0.36900 0.00000 -0.14896
|
||
|
45 6D+1 0.00000 0.00000 0.00000 -0.48861 0.00000
|
||
|
46 6D-1 0.07813 0.20316 0.19131 0.00000 -0.11978
|
||
|
47 6D+2 -0.08557 -0.32564 -0.26552 0.00000 -0.17951
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.25056 0.00000
|
||
|
49 3 H 1S -0.05894 -0.00613 -0.03405 0.05897 0.03663
|
||
|
50 2S 0.57806 -0.01438 -0.36105 0.62537 -0.67183
|
||
|
51 3S 0.11371 -0.00078 -0.22521 0.39007 -0.29059
|
||
|
52 4PX 0.13623 -0.07099 -0.19885 -0.07709 -0.46324
|
||
|
53 4PY -0.06903 0.04099 -0.30670 -0.19885 0.26745
|
||
|
54 4PZ 0.10686 -0.02720 0.20823 -0.36066 0.09749
|
||
|
55 5PX -0.28906 0.05702 0.25609 -0.26987 0.58605
|
||
|
56 5PY 0.07434 -0.03292 0.02584 0.25609 -0.33836
|
||
|
57 5PZ 0.10459 0.01072 -0.15279 0.26465 -0.24834
|
||
|
58 6D 0 0.14907 0.47045 0.18450 -0.31957 -0.14896
|
||
|
59 6D+1 0.21749 0.17594 -0.29441 0.02133 -0.10373
|
||
|
60 6D-1 0.45483 -0.10158 -0.31863 -0.29441 0.05989
|
||
|
61 6D+2 0.26261 0.16282 0.12154 0.22347 0.08976
|
||
|
62 6D-2 0.20103 -0.28201 0.22347 -0.13650 -0.15546
|
||
|
63 4 H 1S -0.05894 -0.00613 -0.03405 -0.05897 0.03663
|
||
|
64 2S 0.57806 -0.01438 -0.36105 -0.62537 -0.67183
|
||
|
65 3S 0.11371 -0.00078 -0.22521 -0.39007 -0.29059
|
||
|
66 4PX -0.13623 0.07099 0.19885 -0.07709 0.46324
|
||
|
67 4PY -0.06903 0.04099 -0.30670 0.19885 0.26745
|
||
|
68 4PZ 0.10686 -0.02720 0.20823 0.36066 0.09749
|
||
|
69 5PX 0.28906 -0.05702 -0.25609 -0.26987 -0.58605
|
||
|
70 5PY 0.07434 -0.03292 0.02584 -0.25609 -0.33836
|
||
|
71 5PZ 0.10459 0.01072 -0.15279 -0.26465 -0.24834
|
||
|
72 6D 0 0.14907 0.47045 0.18450 0.31957 -0.14896
|
||
|
73 6D+1 -0.21749 -0.17594 0.29441 0.02133 0.10373
|
||
|
74 6D-1 0.45483 -0.10158 -0.31863 0.29441 0.05989
|
||
|
75 6D+2 0.26261 0.16282 0.12154 -0.22347 0.08976
|
||
|
76 6D-2 -0.20103 0.28201 -0.22347 -0.13650 0.15546
|
||
|
61 62 63 64 65
|
||
|
(A2)--V (E)--V (E)--V (A1)--V (A2)--V
|
||
|
Eigenvalues -- 3.91841 4.02523 4.02523 4.03715 4.22255
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00173 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.70563 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 1.12111 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.94145 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.97857 0.00000
|
||
|
6 6PX 0.00000 -0.01171 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.01171 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.10106 0.00000
|
||
|
9 7PX 0.00000 -0.00728 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00728 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.38501 0.00000
|
||
|
12 8PX 0.00000 0.03022 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.03022 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.30477 0.00000
|
||
|
15 9PX 0.00000 0.10739 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.10739 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.53474 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.18620 0.00000
|
||
|
19 10D+1 0.00000 -0.12882 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.12882 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.25561 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.25561 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.20645 0.00000
|
||
|
24 11D+1 0.00000 0.05105 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.05105 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.07621 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.07621 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 -0.13090 0.00000
|
||
|
29 12F+1 0.00000 -0.12955 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.12955 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.04090 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.04090 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.60408 0.00000 0.00000 0.00000 -0.35711
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.16823 0.00000
|
||
|
35 2 H 1S 0.00000 0.00000 0.00720 0.00559 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.02519 0.02738 0.00000
|
||
|
37 3S 0.00000 0.00000 0.02147 0.20050 0.00000
|
||
|
38 4PX 0.35997 0.80565 0.00000 0.00000 0.62386
|
||
|
39 4PY 0.00000 0.00000 0.31432 0.24395 0.00000
|
||
|
40 4PZ 0.00000 0.00000 0.53671 0.61627 0.00000
|
||
|
41 5PX -0.02268 -0.55014 0.00000 0.00000 -0.58033
|
||
|
42 5PY 0.00000 0.00000 -0.16748 -0.11113 0.00000
|
||
|
43 5PZ 0.00000 0.00000 -0.32462 -0.38046 0.00000
|
||
|
44 6D 0 0.00000 0.00000 0.03125 0.15244 0.00000
|
||
|
45 6D+1 0.53690 -0.20881 0.00000 0.00000 -0.21928
|
||
|
46 6D-1 0.00000 0.00000 -0.04118 -0.20210 0.00000
|
||
|
47 6D+2 0.00000 0.00000 0.02516 0.00902 0.00000
|
||
|
48 6D-2 -0.19430 -0.12184 0.00000 0.00000 0.36210
|
||
|
49 3 H 1S 0.00000 -0.00624 -0.00360 0.00559 0.00000
|
||
|
50 2S 0.00000 0.02182 0.01260 0.02738 0.00000
|
||
|
51 3S 0.00000 -0.01859 -0.01074 0.20050 0.00000
|
||
|
52 4PX -0.17998 -0.03433 -0.48496 0.21127 -0.31193
|
||
|
53 4PY -0.31174 0.48496 -0.52565 -0.12198 -0.54028
|
||
|
54 4PZ 0.00000 -0.46481 -0.26836 0.61627 0.00000
|
||
|
55 5PX 0.01134 -0.01192 0.31074 -0.09624 0.29017
|
||
|
56 5PY 0.01964 -0.31074 0.37073 0.05557 0.50258
|
||
|
57 5PZ 0.00000 0.28113 0.16231 -0.38046 0.00000
|
||
|
58 6D 0 0.00000 -0.02706 -0.01562 0.15244 0.00000
|
||
|
59 6D+1 -0.26845 -0.02131 0.10825 -0.17502 0.10964
|
||
|
60 6D-1 -0.46497 -0.10825 0.14631 0.10105 0.18990
|
||
|
61 6D+2 0.16827 -0.04186 0.09767 -0.00451 -0.31358
|
||
|
62 6D-2 0.09715 -0.04933 0.04186 0.00781 -0.18105
|
||
|
63 4 H 1S 0.00000 0.00624 -0.00360 0.00559 0.00000
|
||
|
64 2S 0.00000 -0.02182 0.01260 0.02738 0.00000
|
||
|
65 3S 0.00000 0.01859 -0.01074 0.20050 0.00000
|
||
|
66 4PX -0.17998 -0.03433 0.48496 -0.21127 -0.31193
|
||
|
67 4PY 0.31174 -0.48496 -0.52565 -0.12198 0.54028
|
||
|
68 4PZ 0.00000 0.46481 -0.26836 0.61627 0.00000
|
||
|
69 5PX 0.01134 -0.01192 -0.31074 0.09624 0.29017
|
||
|
70 5PY -0.01964 0.31074 0.37073 0.05557 -0.50258
|
||
|
71 5PZ 0.00000 -0.28113 0.16231 -0.38046 0.00000
|
||
|
72 6D 0 0.00000 0.02706 -0.01562 0.15244 0.00000
|
||
|
73 6D+1 -0.26845 -0.02131 -0.10825 0.17502 0.10964
|
||
|
74 6D-1 0.46497 0.10825 0.14631 0.10105 -0.18990
|
||
|
75 6D+2 -0.16827 0.04186 0.09767 -0.00451 0.31358
|
||
|
76 6D-2 0.09715 -0.04933 -0.04186 -0.00781 -0.18105
|
||
|
66 67 68 69 70
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 4.25531 4.25531 4.46120 4.51663 4.51663
|
||
|
1 1 P 1S 0.00000 0.00000 0.00800 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.87230 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.98035 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 1.54908 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.91086 0.00000 0.00000
|
||
|
6 6PX -0.04476 0.00000 0.00000 -0.00299 0.00000
|
||
|
7 6PY 0.00000 -0.04476 0.00000 0.00000 -0.00299
|
||
|
8 6PZ 0.00000 0.00000 0.16948 0.00000 0.00000
|
||
|
9 7PX -0.50660 0.00000 0.00000 0.41823 0.00000
|
||
|
10 7PY 0.00000 -0.50660 0.00000 0.00000 0.41823
|
||
|
11 7PZ 0.00000 0.00000 0.60195 0.00000 0.00000
|
||
|
12 8PX 0.12982 0.00000 0.00000 -0.13619 0.00000
|
||
|
13 8PY 0.00000 0.12982 0.00000 0.00000 -0.13619
|
||
|
14 8PZ 0.00000 0.00000 -0.64377 0.00000 0.00000
|
||
|
15 9PX -0.35860 0.00000 0.00000 -0.13924 0.00000
|
||
|
16 9PY 0.00000 -0.35860 0.00000 0.00000 -0.13924
|
||
|
17 9PZ 0.00000 0.00000 -0.15017 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.34952 0.00000 0.00000
|
||
|
19 10D+1 0.14277 0.00000 0.00000 -0.06557 0.00000
|
||
|
20 10D-1 0.00000 0.14277 0.00000 0.00000 -0.06557
|
||
|
21 10D+2 0.00000 0.16516 0.00000 0.00000 -0.51830
|
||
|
22 10D-2 0.16516 0.00000 0.00000 -0.51830 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.09283 0.00000 0.00000
|
||
|
24 11D+1 -0.11970 0.00000 0.00000 -0.20194 0.00000
|
||
|
25 11D-1 0.00000 -0.11970 0.00000 0.00000 -0.20194
|
||
|
26 11D+2 0.00000 -0.00480 0.00000 0.00000 -0.35656
|
||
|
27 11D-2 -0.00480 0.00000 0.00000 -0.35656 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.03988 0.00000 0.00000
|
||
|
29 12F+1 0.36460 0.00000 0.00000 -0.03192 0.00000
|
||
|
30 12F-1 0.00000 0.36460 0.00000 0.00000 -0.03192
|
||
|
31 12F+2 0.00000 0.12074 0.00000 0.00000 0.73195
|
||
|
32 12F-2 0.12074 0.00000 0.00000 0.73195 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.05895 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.07961 0.09085 0.00000 -0.16791
|
||
|
36 2S 0.00000 0.28784 0.07893 0.00000 -0.62668
|
||
|
37 3S 0.00000 0.21725 -0.31641 0.00000 0.40747
|
||
|
38 4PX -0.47304 0.00000 0.00000 0.09725 0.00000
|
||
|
39 4PY 0.00000 -0.17378 -0.30693 0.00000 0.96457
|
||
|
40 4PZ 0.00000 -0.71965 0.47189 0.00000 -0.40362
|
||
|
41 5PX 0.42139 0.00000 0.00000 0.26486 0.00000
|
||
|
42 5PY 0.00000 0.19472 0.16404 0.00000 -0.48868
|
||
|
43 5PZ 0.00000 0.76353 -0.52128 0.00000 -0.00411
|
||
|
44 6D 0 0.00000 0.48031 -0.12959 0.00000 -0.20112
|
||
|
45 6D+1 0.13923 0.00000 0.00000 0.30185 0.00000
|
||
|
46 6D-1 0.00000 -0.21567 0.42518 0.00000 0.15717
|
||
|
47 6D+2 0.00000 0.27752 0.09155 0.00000 0.04079
|
||
|
48 6D-2 -0.12687 0.00000 0.00000 -0.31312 0.00000
|
||
|
49 3 H 1S -0.06895 0.03981 0.09085 -0.14541 0.08395
|
||
|
50 2S 0.24928 -0.14392 0.07893 -0.54272 0.31334
|
||
|
51 3S 0.18814 -0.10862 -0.31641 0.35288 -0.20373
|
||
|
52 4PX -0.24860 -0.12958 -0.26581 0.74774 -0.37556
|
||
|
53 4PY -0.12958 -0.39822 0.15347 -0.37556 0.31408
|
||
|
54 4PZ -0.62323 0.35982 0.47189 -0.34955 0.20181
|
||
|
55 5PX 0.25139 0.09815 0.14207 -0.30030 0.32630
|
||
|
56 5PY 0.09815 0.36473 -0.08202 0.32630 0.07648
|
||
|
57 5PZ 0.66124 -0.38176 -0.52128 -0.00356 0.00205
|
||
|
58 6D 0 0.41596 -0.24016 -0.12959 -0.17417 0.10056
|
||
|
59 6D+1 -0.12695 0.15368 0.36821 0.19334 0.06265
|
||
|
60 6D-1 0.15368 0.05050 -0.21259 0.06265 0.26568
|
||
|
61 6D+2 -0.17511 -0.02577 -0.04578 -0.15324 -0.22464
|
||
|
62 6D-2 0.17642 -0.17511 0.07929 -0.04769 -0.15324
|
||
|
63 4 H 1S 0.06895 0.03981 0.09085 0.14541 0.08395
|
||
|
64 2S -0.24928 -0.14392 0.07893 0.54272 0.31334
|
||
|
65 3S -0.18814 -0.10862 -0.31641 -0.35288 -0.20373
|
||
|
66 4PX -0.24860 0.12958 0.26581 0.74774 0.37556
|
||
|
67 4PY 0.12958 -0.39822 0.15347 0.37556 0.31408
|
||
|
68 4PZ 0.62323 0.35982 0.47189 0.34955 0.20181
|
||
|
69 5PX 0.25139 -0.09815 -0.14207 -0.30030 -0.32630
|
||
|
70 5PY -0.09815 0.36473 -0.08202 -0.32630 0.07648
|
||
|
71 5PZ -0.66124 -0.38176 -0.52128 0.00356 0.00205
|
||
|
72 6D 0 -0.41596 -0.24016 -0.12959 0.17417 0.10056
|
||
|
73 6D+1 -0.12695 -0.15368 -0.36821 0.19334 -0.06265
|
||
|
74 6D-1 -0.15368 0.05050 -0.21259 -0.06265 0.26568
|
||
|
75 6D+2 0.17511 -0.02577 -0.04578 0.15324 -0.22464
|
||
|
76 6D-2 0.17642 0.17511 -0.07929 -0.04769 0.15324
|
||
|
71 72 73 74 75
|
||
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 4.55923 4.58083 4.58083 5.05657 5.05657
|
||
|
1 1 P 1S -0.00253 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.48874 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.71408 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.74560 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 1.81978 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.11629 0.00000 0.03110 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.11629 0.00000 -0.03110
|
||
|
8 6PZ -0.05117 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.99218 0.00000 3.62856 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.99218 0.00000 -3.62856
|
||
|
11 7PZ -0.93437 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.46162 0.00000 -0.08684 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.46162 0.00000 0.08684
|
||
|
14 8PZ 0.16877 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.27768 0.00000 0.78220 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.27768 0.00000 -0.78220
|
||
|
17 9PZ -0.71956 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.88106 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.95018 0.00000 -1.58574 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.95018 0.00000 1.58574
|
||
|
21 10D+2 0.00000 0.00000 0.30399 0.00000 0.98767
|
||
|
22 10D-2 0.00000 0.30399 0.00000 -0.98767 0.00000
|
||
|
23 11D 0 0.23683 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.16441 0.00000 -1.07176 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.16441 0.00000 1.07176
|
||
|
26 11D+2 0.00000 0.00000 0.21198 0.00000 0.79778
|
||
|
27 11D-2 0.00000 0.21198 0.00000 -0.79778 0.00000
|
||
|
28 12F 0 -0.44473 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.63805 0.00000 0.34535 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.63805 0.00000 -0.34535
|
||
|
31 12F+2 0.00000 0.00000 -0.25510 0.00000 -0.65462
|
||
|
32 12F-2 0.00000 -0.25510 0.00000 0.65462 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.46463 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.23681 0.00000 0.01630 0.00000 -0.71574
|
||
|
36 2S -0.40741 0.00000 -0.73284 0.00000 4.03705
|
||
|
37 3S -0.42521 0.00000 0.05733 0.00000 0.62040
|
||
|
38 4PX 0.00000 0.34526 0.00000 0.05023 0.00000
|
||
|
39 4PY -0.43682 0.00000 0.42158 0.00000 0.11101
|
||
|
40 4PZ -0.05319 0.00000 -0.09371 0.00000 -0.10207
|
||
|
41 5PX 0.00000 -0.87440 0.00000 -0.20910 0.00000
|
||
|
42 5PY 0.71305 0.00000 0.06845 0.00000 -2.16622
|
||
|
43 5PZ 0.43463 0.00000 0.25402 0.00000 1.37956
|
||
|
44 6D 0 0.39787 0.00000 0.43222 0.00000 -0.13442
|
||
|
45 6D+1 0.00000 -0.15527 0.00000 0.02094 0.00000
|
||
|
46 6D-1 -0.25871 0.00000 -0.21396 0.00000 -0.93963
|
||
|
47 6D+2 0.43315 0.00000 0.05972 0.00000 -0.75701
|
||
|
48 6D-2 0.00000 0.79245 0.00000 0.13267 0.00000
|
||
|
49 3 H 1S 0.23681 0.01412 -0.00815 0.61985 0.35787
|
||
|
50 2S -0.40741 -0.63466 0.36642 -3.49618 -2.01852
|
||
|
51 3S -0.42521 0.04965 -0.02867 -0.53728 -0.31020
|
||
|
52 4PX -0.37829 0.40250 -0.03305 -0.07070 -0.06982
|
||
|
53 4PY 0.21841 -0.03305 0.36434 0.06982 -0.00992
|
||
|
54 4PZ -0.05319 -0.08116 0.04686 0.08840 0.05104
|
||
|
55 5PX 0.61752 -0.16726 -0.40826 1.57239 1.02854
|
||
|
56 5PY -0.35653 -0.40826 -0.63869 -1.02854 -0.38473
|
||
|
57 5PZ 0.43463 0.21999 -0.12701 -1.19473 -0.68978
|
||
|
58 6D 0 0.39787 0.37431 -0.21611 0.11641 0.06721
|
||
|
59 6D+1 -0.22405 -0.19929 0.02542 0.70995 0.39780
|
||
|
60 6D-1 0.12936 0.02542 -0.16994 -0.39780 -0.25061
|
||
|
61 6D+2 -0.21657 0.31728 0.60927 -0.27035 -0.28875
|
||
|
62 6D-2 0.37512 0.24291 0.31728 0.60092 0.27035
|
||
|
63 4 H 1S 0.23681 -0.01412 -0.00815 -0.61985 0.35787
|
||
|
64 2S -0.40741 0.63466 0.36642 3.49618 -2.01852
|
||
|
65 3S -0.42521 -0.04965 -0.02867 0.53728 -0.31020
|
||
|
66 4PX 0.37829 0.40250 0.03305 -0.07070 0.06982
|
||
|
67 4PY 0.21841 0.03305 0.36434 -0.06982 -0.00992
|
||
|
68 4PZ -0.05319 0.08116 0.04686 -0.08840 0.05104
|
||
|
69 5PX -0.61752 -0.16726 0.40826 1.57239 -1.02854
|
||
|
70 5PY -0.35653 0.40826 -0.63869 1.02854 -0.38473
|
||
|
71 5PZ 0.43463 -0.21999 -0.12701 1.19473 -0.68978
|
||
|
72 6D 0 0.39787 -0.37431 -0.21611 -0.11641 0.06721
|
||
|
73 6D+1 0.22405 -0.19929 -0.02542 0.70995 -0.39780
|
||
|
74 6D-1 0.12936 -0.02542 -0.16994 0.39780 -0.25061
|
||
|
75 6D+2 -0.21657 -0.31728 0.60927 0.27035 -0.28875
|
||
|
76 6D-2 -0.37512 0.24291 -0.31728 0.60092 -0.27035
|
||
|
76
|
||
|
(A1)--V
|
||
|
Eigenvalues -- 6.19200
|
||
|
1 1 P 1S 0.15508
|
||
|
2 2S 3.48127
|
||
|
3 3S 8.70291
|
||
|
4 4S -4.69026
|
||
|
5 5S 2.47987
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000
|
||
|
8 6PZ -0.21506
|
||
|
9 7PX 0.00000
|
||
|
10 7PY 0.00000
|
||
|
11 7PZ -5.07032
|
||
|
12 8PX 0.00000
|
||
|
13 8PY 0.00000
|
||
|
14 8PZ 0.68349
|
||
|
15 9PX 0.00000
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ -0.71772
|
||
|
18 10D 0 -0.02198
|
||
|
19 10D+1 0.00000
|
||
|
20 10D-1 0.00000
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000
|
||
|
23 11D 0 -0.14949
|
||
|
24 11D+1 0.00000
|
||
|
25 11D-1 0.00000
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000
|
||
|
28 12F 0 0.89773
|
||
|
29 12F+1 0.00000
|
||
|
30 12F-1 0.00000
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000
|
||
|
33 12F+3 0.00000
|
||
|
34 12F-3 -1.00470
|
||
|
35 2 H 1S 0.53875
|
||
|
36 2S -3.91706
|
||
|
37 3S -0.41915
|
||
|
38 4PX 0.00000
|
||
|
39 4PY 0.03634
|
||
|
40 4PZ -0.07469
|
||
|
41 5PX 0.00000
|
||
|
42 5PY 2.11971
|
||
|
43 5PZ -1.18675
|
||
|
44 6D 0 0.05768
|
||
|
45 6D+1 0.00000
|
||
|
46 6D-1 0.57029
|
||
|
47 6D+2 0.46957
|
||
|
48 6D-2 0.00000
|
||
|
49 3 H 1S 0.53875
|
||
|
50 2S -3.91706
|
||
|
51 3S -0.41915
|
||
|
52 4PX 0.03147
|
||
|
53 4PY -0.01817
|
||
|
54 4PZ -0.07469
|
||
|
55 5PX 1.83572
|
||
|
56 5PY -1.05986
|
||
|
57 5PZ -1.18675
|
||
|
58 6D 0 0.05768
|
||
|
59 6D+1 0.49389
|
||
|
60 6D-1 -0.28515
|
||
|
61 6D+2 -0.23479
|
||
|
62 6D-2 0.40666
|
||
|
63 4 H 1S 0.53875
|
||
|
64 2S -3.91706
|
||
|
65 3S -0.41915
|
||
|
66 4PX -0.03147
|
||
|
67 4PY -0.01817
|
||
|
68 4PZ -0.07469
|
||
|
69 5PX -1.83572
|
||
|
70 5PY -1.05986
|
||
|
71 5PZ -1.18675
|
||
|
72 6D 0 0.05768
|
||
|
73 6D+1 -0.49389
|
||
|
74 6D-1 -0.28515
|
||
|
75 6D+2 -0.23479
|
||
|
76 6D-2 -0.40666
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.08112
|
||
|
2 2S -0.29232 1.05704
|
||
|
3 3S 0.04114 -0.15539 0.29810
|
||
|
4 4S -0.01384 0.04601 0.03287 0.00779
|
||
|
5 5S 0.02233 -0.08666 0.18833 0.02294 0.14755
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00339 0.01448 -0.02751 -0.00781 -0.04944
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00799 -0.03137 0.07820 0.01261 0.11666
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00291 -0.01060 0.02251 0.00334 0.03492
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00944 -0.03610 0.08057 0.01169 0.09930
|
||
|
18 10D 0 -0.00015 0.00059 -0.00095 -0.00013 -0.00124
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00013 0.00048 -0.00161 -0.00019 -0.00082
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00028 -0.00103 0.00177 0.00010 -0.00068
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00043 0.00160 -0.00303 -0.00027 -0.00058
|
||
|
35 2 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
|
||
|
36 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
|
||
|
37 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00030 0.00114 -0.00221 -0.00019 -0.00029
|
||
|
40 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00034 0.00148 -0.00364 -0.00033 -0.00029
|
||
|
43 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
|
||
|
44 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00012 0.00045 -0.00088 -0.00009 -0.00030
|
||
|
47 6D+2 -0.00007 0.00025 -0.00054 -0.00004 0.00002
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
|
||
|
50 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
|
||
|
51 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
|
||
|
52 4PX -0.00026 0.00099 -0.00191 -0.00016 -0.00025
|
||
|
53 4PY 0.00015 -0.00057 0.00110 0.00009 0.00014
|
||
|
54 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
|
||
|
55 5PX -0.00029 0.00128 -0.00315 -0.00029 -0.00025
|
||
|
56 5PY 0.00017 -0.00074 0.00182 0.00016 0.00015
|
||
|
57 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
|
||
|
58 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
|
||
|
59 6D+1 -0.00011 0.00039 -0.00077 -0.00007 -0.00026
|
||
|
60 6D-1 0.00006 -0.00023 0.00044 0.00004 0.00015
|
||
|
61 6D+2 0.00003 -0.00013 0.00027 0.00002 -0.00001
|
||
|
62 6D-2 -0.00006 0.00022 -0.00047 -0.00004 0.00002
|
||
|
63 4 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
|
||
|
64 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
|
||
|
65 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
|
||
|
66 4PX 0.00026 -0.00099 0.00191 0.00016 0.00025
|
||
|
67 4PY 0.00015 -0.00057 0.00110 0.00009 0.00014
|
||
|
68 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
|
||
|
69 5PX 0.00029 -0.00128 0.00315 0.00029 0.00025
|
||
|
70 5PY 0.00017 -0.00074 0.00182 0.00016 0.00015
|
||
|
71 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
|
||
|
72 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
|
||
|
73 6D+1 0.00011 -0.00039 0.00077 0.00007 0.00026
|
||
|
74 6D-1 0.00006 -0.00023 0.00044 0.00004 0.00015
|
||
|
75 6D+2 0.00003 -0.00013 0.00027 0.00002 -0.00001
|
||
|
76 6D-2 0.00006 -0.00022 0.00047 0.00004 -0.00002
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.94916
|
||
|
7 6PY 0.00000 0.94916
|
||
|
8 6PZ 0.00000 0.00000 0.96288
|
||
|
9 7PX -0.06370 0.00000 0.00000 0.12843
|
||
|
10 7PY 0.00000 -0.06370 0.00000 0.00000 0.12843
|
||
|
11 7PZ 0.00000 0.00000 -0.08714 0.00000 0.00000
|
||
|
12 8PX 0.05931 0.00000 0.00000 0.03467 0.00000
|
||
|
13 8PY 0.00000 0.05931 0.00000 0.00000 0.03467
|
||
|
14 8PZ 0.00000 0.00000 0.04798 0.00000 0.00000
|
||
|
15 9PX -0.02209 0.00000 0.00000 0.05023 0.00000
|
||
|
16 9PY 0.00000 -0.02209 0.00000 0.00000 0.05023
|
||
|
17 9PZ 0.00000 0.00000 -0.06109 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00177 0.00000 0.00000
|
||
|
19 10D+1 0.01133 0.00000 0.00000 -0.02125 0.00000
|
||
|
20 10D-1 0.00000 0.01133 0.00000 0.00000 -0.02125
|
||
|
21 10D+2 0.00000 0.00773 0.00000 0.00000 -0.01609
|
||
|
22 10D-2 0.00773 0.00000 0.00000 -0.01609 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00099 0.00000 0.00000
|
||
|
24 11D+1 0.00812 0.00000 0.00000 -0.01989 0.00000
|
||
|
25 11D-1 0.00000 0.00812 0.00000 0.00000 -0.01989
|
||
|
26 11D+2 0.00000 0.00683 0.00000 0.00000 -0.01517
|
||
|
27 11D-2 0.00683 0.00000 0.00000 -0.01517 0.00000
|
||
|
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66 4PX 0.00000 0.00001 -0.00001 -0.00001 0.00000
|
||
|
67 4PY 0.00001 -0.00002 -0.00001 0.00000 0.00000
|
||
|
68 4PZ -0.00003 0.00001 0.00000 -0.00001 0.00000
|
||
|
69 5PX 0.00006 0.00005 -0.00001 -0.00003 0.00001
|
||
|
70 5PY 0.00005 -0.00004 -0.00001 0.00000 0.00001
|
||
|
71 5PZ -0.00004 0.00003 0.00000 -0.00001 0.00000
|
||
|
72 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 6D+2 0.00000
|
||
|
62 6D-2 0.00000 0.00000
|
||
|
63 4 H 1S 0.00030 -0.00011 0.03316
|
||
|
64 2S 0.00048 -0.00018 0.05346 0.08646
|
||
|
65 3S 0.00024 -0.00003 0.02851 0.04632 0.02657
|
||
|
66 4PX 0.00002 -0.00001 0.00152 0.00246 0.00120
|
||
|
67 4PY 0.00001 -0.00001 0.00088 0.00142 0.00070
|
||
|
68 4PZ 0.00001 0.00000 0.00115 0.00179 0.00091
|
||
|
69 5PX 0.00002 -0.00002 0.00147 0.00240 0.00096
|
||
|
70 5PY 0.00001 -0.00002 0.00085 0.00139 0.00055
|
||
|
71 5PZ 0.00001 0.00000 0.00152 0.00232 0.00112
|
||
|
72 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00001
|
||
|
73 6D+1 0.00000 0.00000 0.00033 0.00052 0.00023
|
||
|
74 6D-1 0.00000 0.00000 0.00019 0.00030 0.00013
|
||
|
75 6D+2 0.00000 0.00000 0.00010 0.00017 0.00005
|
||
|
76 6D-2 0.00000 0.00000 0.00017 0.00029 0.00009
|
||
|
66 67 68 69 70
|
||
|
66 4PX 0.00008
|
||
|
67 4PY 0.00004 0.00003
|
||
|
68 4PZ 0.00005 0.00003 0.00006
|
||
|
69 5PX 0.00010 0.00004 0.00004 0.00016
|
||
|
70 5PY 0.00004 0.00005 0.00002 0.00006 0.00010
|
||
|
71 5PZ 0.00007 0.00004 0.00009 0.00005 0.00003
|
||
|
72 6D 0 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
||
|
73 6D+1 0.00002 0.00001 0.00001 0.00003 0.00001
|
||
|
74 6D-1 0.00001 0.00001 0.00001 0.00001 0.00001
|
||
|
75 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
76 6D-2 0.00001 0.00001 0.00000 0.00002 0.00002
|
||
|
71 72 73 74 75
|
||
|
71 5PZ 0.00014
|
||
|
72 6D 0 0.00001 0.00000
|
||
|
73 6D+1 0.00002 0.00000 0.00000
|
||
|
74 6D-1 0.00001 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76
|
||
|
76 6D-2 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.08112
|
||
|
2 2S -0.29232 1.05704
|
||
|
3 3S 0.04114 -0.15539 0.29810
|
||
|
4 4S -0.01384 0.04601 0.03287 0.00779
|
||
|
5 5S 0.02233 -0.08666 0.18833 0.02294 0.14755
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00339 0.01448 -0.02751 -0.00781 -0.04944
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00799 -0.03137 0.07820 0.01261 0.11666
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00291 -0.01060 0.02251 0.00334 0.03492
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00944 -0.03610 0.08057 0.01169 0.09930
|
||
|
18 10D 0 -0.00015 0.00059 -0.00095 -0.00013 -0.00124
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00013 0.00048 -0.00161 -0.00019 -0.00082
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00028 -0.00103 0.00177 0.00010 -0.00068
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00043 0.00160 -0.00303 -0.00027 -0.00058
|
||
|
35 2 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
|
||
|
36 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
|
||
|
37 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00030 0.00114 -0.00221 -0.00019 -0.00029
|
||
|
40 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00034 0.00148 -0.00364 -0.00033 -0.00029
|
||
|
43 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
|
||
|
44 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00012 0.00045 -0.00088 -0.00009 -0.00030
|
||
|
47 6D+2 -0.00007 0.00025 -0.00054 -0.00004 0.00002
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
|
||
|
50 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
|
||
|
51 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
|
||
|
52 4PX -0.00026 0.00099 -0.00191 -0.00016 -0.00025
|
||
|
53 4PY 0.00015 -0.00057 0.00110 0.00009 0.00014
|
||
|
54 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
|
||
|
55 5PX -0.00029 0.00128 -0.00315 -0.00029 -0.00025
|
||
|
56 5PY 0.00017 -0.00074 0.00182 0.00016 0.00015
|
||
|
57 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
|
||
|
58 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
|
||
|
59 6D+1 -0.00011 0.00039 -0.00077 -0.00007 -0.00026
|
||
|
60 6D-1 0.00006 -0.00023 0.00044 0.00004 0.00015
|
||
|
61 6D+2 0.00003 -0.00013 0.00027 0.00002 -0.00001
|
||
|
62 6D-2 -0.00006 0.00022 -0.00047 -0.00004 0.00002
|
||
|
63 4 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
|
||
|
64 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
|
||
|
65 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
|
||
|
66 4PX 0.00026 -0.00099 0.00191 0.00016 0.00025
|
||
|
67 4PY 0.00015 -0.00057 0.00110 0.00009 0.00014
|
||
|
68 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
|
||
|
69 5PX 0.00029 -0.00128 0.00315 0.00029 0.00025
|
||
|
70 5PY 0.00017 -0.00074 0.00182 0.00016 0.00015
|
||
|
71 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
|
||
|
72 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
|
||
|
73 6D+1 0.00011 -0.00039 0.00077 0.00007 0.00026
|
||
|
74 6D-1 0.00006 -0.00023 0.00044 0.00004 0.00015
|
||
|
75 6D+2 0.00003 -0.00013 0.00027 0.00002 -0.00001
|
||
|
76 6D-2 0.00006 -0.00022 0.00047 0.00004 -0.00002
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.94916
|
||
|
7 6PY 0.00000 0.94916
|
||
|
8 6PZ 0.00000 0.00000 0.96288
|
||
|
9 7PX -0.06370 0.00000 0.00000 0.12843
|
||
|
10 7PY 0.00000 -0.06370 0.00000 0.00000 0.12843
|
||
|
11 7PZ 0.00000 0.00000 -0.08714 0.00000 0.00000
|
||
|
12 8PX 0.05931 0.00000 0.00000 0.03467 0.00000
|
||
|
13 8PY 0.00000 0.05931 0.00000 0.00000 0.03467
|
||
|
14 8PZ 0.00000 0.00000 0.04798 0.00000 0.00000
|
||
|
15 9PX -0.02209 0.00000 0.00000 0.05023 0.00000
|
||
|
16 9PY 0.00000 -0.02209 0.00000 0.00000 0.05023
|
||
|
17 9PZ 0.00000 0.00000 -0.06109 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00177 0.00000 0.00000
|
||
|
19 10D+1 0.01133 0.00000 0.00000 -0.02125 0.00000
|
||
|
20 10D-1 0.00000 0.01133 0.00000 0.00000 -0.02125
|
||
|
21 10D+2 0.00000 0.00773 0.00000 0.00000 -0.01609
|
||
|
22 10D-2 0.00773 0.00000 0.00000 -0.01609 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00099 0.00000 0.00000
|
||
|
24 11D+1 0.00812 0.00000 0.00000 -0.01989 0.00000
|
||
|
25 11D-1 0.00000 0.00812 0.00000 0.00000 -0.01989
|
||
|
26 11D+2 0.00000 0.00683 0.00000 0.00000 -0.01517
|
||
|
27 11D-2 0.00683 0.00000 0.00000 -0.01517 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00173 0.00000 0.00000
|
||
|
29 12F+1 -0.00097 0.00000 0.00000 0.00174 0.00000
|
||
|
30 12F-1 0.00000 -0.00097 0.00000 0.00000 0.00174
|
||
|
31 12F+2 0.00000 -0.00287 0.00000 0.00000 0.00624
|
||
|
32 12F-2 -0.00287 0.00000 0.00000 0.00624 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.00116 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.02489 0.01369 0.00000 0.05561
|
||
|
36 2S 0.00000 -0.03833 0.02399 0.00000 0.08881
|
||
|
37 3S 0.00000 -0.02463 0.01229 0.00000 0.05375
|
||
|
38 4PX -0.00050 0.00000 0.00000 0.00105 0.00000
|
||
|
39 4PY 0.00000 0.00116 -0.00106 0.00000 -0.00237
|
||
|
40 4PZ 0.00000 -0.00103 -0.00018 0.00000 0.00221
|
||
|
41 5PX -0.00078 0.00000 0.00000 0.00286 0.00000
|
||
|
42 5PY 0.00000 -0.00011 -0.00127 0.00000 -0.00092
|
||
|
43 5PZ 0.00000 -0.00094 -0.00063 0.00000 0.00297
|
||
|
44 6D 0 0.00000 -0.00010 -0.00033 0.00000 0.00026
|
||
|
45 6D+1 -0.00019 0.00000 0.00000 0.00033 0.00000
|
||
|
46 6D-1 0.00000 0.00040 -0.00023 0.00000 -0.00041
|
||
|
47 6D+2 0.00000 0.00015 -0.00039 0.00000 0.00006
|
||
|
48 6D-2 0.00021 0.00000 0.00000 -0.00055 0.00000
|
||
|
49 3 H 1S -0.02156 0.01245 0.01369 0.04816 -0.02781
|
||
|
50 2S -0.03319 0.01916 0.02399 0.07691 -0.04440
|
||
|
51 3S -0.02133 0.01231 0.01229 0.04655 -0.02688
|
||
|
52 4PX 0.00075 -0.00072 -0.00092 -0.00152 0.00148
|
||
|
53 4PY -0.00072 -0.00008 0.00053 0.00148 0.00020
|
||
|
54 4PZ -0.00089 0.00052 -0.00018 0.00191 -0.00110
|
||
|
55 5PX -0.00028 -0.00029 -0.00110 0.00003 0.00164
|
||
|
56 5PY -0.00029 -0.00061 0.00063 0.00164 0.00192
|
||
|
57 5PZ -0.00082 0.00047 -0.00063 0.00258 -0.00149
|
||
|
58 6D 0 -0.00008 0.00005 -0.00033 0.00022 -0.00013
|
||
|
59 6D+1 0.00025 -0.00025 -0.00020 -0.00023 0.00032
|
||
|
60 6D-1 -0.00025 -0.00004 0.00012 0.00032 0.00014
|
||
|
61 6D+2 0.00003 0.00020 0.00020 -0.00026 -0.00040
|
||
|
62 6D-2 0.00017 0.00003 -0.00034 -0.00009 -0.00026
|
||
|
63 4 H 1S 0.02156 0.01245 0.01369 -0.04816 -0.02781
|
||
|
64 2S 0.03319 0.01916 0.02399 -0.07691 -0.04440
|
||
|
65 3S 0.02133 0.01231 0.01229 -0.04655 -0.02688
|
||
|
66 4PX 0.00075 0.00072 0.00092 -0.00152 -0.00148
|
||
|
67 4PY 0.00072 -0.00008 0.00053 -0.00148 0.00020
|
||
|
68 4PZ 0.00089 0.00052 -0.00018 -0.00191 -0.00110
|
||
|
69 5PX -0.00028 0.00029 0.00110 0.00003 -0.00164
|
||
|
70 5PY 0.00029 -0.00061 0.00063 -0.00164 0.00192
|
||
|
71 5PZ 0.00082 0.00047 -0.00063 -0.00258 -0.00149
|
||
|
72 6D 0 0.00008 0.00005 -0.00033 -0.00022 -0.00013
|
||
|
73 6D+1 0.00025 0.00025 0.00020 -0.00023 -0.00032
|
||
|
74 6D-1 0.00025 -0.00004 0.00012 -0.00032 0.00014
|
||
|
75 6D+2 -0.00003 0.00020 0.00020 0.00026 -0.00040
|
||
|
76 6D-2 0.00017 -0.00003 0.00034 -0.00009 0.00026
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.17923
|
||
|
12 8PX 0.00000 0.01574
|
||
|
13 8PY 0.00000 0.00000 0.01574
|
||
|
14 8PZ 0.05445 0.00000 0.00000 0.02259
|
||
|
15 9PX 0.00000 0.01379 0.00000 0.00000 0.01965
|
||
|
16 9PY 0.00000 0.00000 0.01379 0.00000 0.00000
|
||
|
17 9PZ 0.13534 0.00000 0.00000 0.04133 0.00000
|
||
|
18 10D 0 -0.00176 0.00000 0.00000 -0.00046 0.00000
|
||
|
19 10D+1 0.00000 -0.00567 0.00000 0.00000 -0.00831
|
||
|
20 10D-1 0.00000 0.00000 -0.00567 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.00436 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.00436 0.00000 0.00000 -0.00629
|
||
|
23 11D 0 0.00005 0.00000 0.00000 -0.00005 0.00000
|
||
|
24 11D+1 0.00000 -0.00551 0.00000 0.00000 -0.00778
|
||
|
25 11D-1 0.00000 0.00000 -0.00551 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.00415 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.00415 0.00000 0.00000 -0.00593
|
||
|
28 12F 0 -0.00379 0.00000 0.00000 -0.00119 0.00000
|
||
|
29 12F+1 0.00000 0.00046 0.00000 0.00000 0.00068
|
||
|
30 12F-1 0.00000 0.00000 0.00046 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00170 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00170 0.00000 0.00000 0.00244
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00235 0.00000 0.00000 0.00074 0.00000
|
||
|
35 2 H 1S -0.02814 0.00000 0.01524 -0.00883 0.00000
|
||
|
36 2S -0.05109 0.00000 0.02445 -0.01601 0.00000
|
||
|
37 3S -0.02607 0.00000 0.01468 -0.00802 0.00000
|
||
|
38 4PX 0.00000 0.00029 0.00000 0.00000 0.00041
|
||
|
39 4PY 0.00204 0.00000 -0.00064 0.00064 0.00000
|
||
|
40 4PZ 0.00052 0.00000 0.00060 0.00015 0.00000
|
||
|
41 5PX 0.00000 0.00083 0.00000 0.00000 0.00112
|
||
|
42 5PY 0.00378 0.00000 -0.00029 0.00124 0.00000
|
||
|
43 5PZ 0.00170 0.00000 0.00085 0.00050 0.00000
|
||
|
44 6D 0 0.00061 0.00000 0.00007 0.00018 0.00000
|
||
|
45 6D+1 0.00000 0.00009 0.00000 0.00000 0.00013
|
||
|
46 6D-1 0.00037 0.00000 -0.00010 0.00012 0.00000
|
||
|
47 6D+2 0.00072 0.00000 0.00003 0.00022 0.00000
|
||
|
48 6D-2 0.00000 -0.00015 0.00000 0.00000 -0.00021
|
||
|
49 3 H 1S -0.02814 0.01319 -0.00762 -0.00883 0.01884
|
||
|
50 2S -0.05109 0.02117 -0.01222 -0.01601 0.03009
|
||
|
51 3S -0.02607 0.01271 -0.00734 -0.00802 0.01821
|
||
|
52 4PX 0.00177 -0.00041 0.00040 0.00055 -0.00059
|
||
|
53 4PY -0.00102 0.00040 0.00005 -0.00032 0.00058
|
||
|
54 4PZ 0.00052 0.00052 -0.00030 0.00015 0.00075
|
||
|
55 5PX 0.00328 -0.00001 0.00049 0.00107 0.00001
|
||
|
56 5PY -0.00189 0.00049 0.00055 -0.00062 0.00064
|
||
|
57 5PZ 0.00170 0.00073 -0.00042 0.00050 0.00101
|
||
|
58 6D 0 0.00061 0.00006 -0.00004 0.00018 0.00009
|
||
|
59 6D+1 0.00032 -0.00005 0.00008 0.00010 -0.00009
|
||
|
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||
|
41 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
42 5PY -0.00277 -0.00111 0.00000 0.00012 -0.00005
|
||
|
43 5PZ 0.00232 0.00112 0.00000 -0.00008 0.00009
|
||
|
44 6D 0 -0.00002 0.00001 0.00000 0.00000 0.00001
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00060 -0.00026 0.00000 0.00002 -0.00001
|
||
|
47 6D+2 -0.00033 -0.00011 0.00000 0.00002 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00424 -0.00641 0.00039 -0.00022 -0.00029
|
||
|
50 2S -0.00570 -0.00945 0.00063 -0.00038 -0.00050
|
||
|
51 3S -0.00945 -0.00718 0.00038 0.00010 -0.00047
|
||
|
52 4PX -0.00001 0.00028 -0.00001 0.00002 0.00001
|
||
|
53 4PY 0.00074 0.00028 0.00001 -0.00003 0.00001
|
||
|
54 4PZ -0.00050 -0.00047 0.00002 0.00000 0.00000
|
||
|
55 5PX -0.00071 0.00006 0.00000 0.00006 0.00000
|
||
|
56 5PY 0.00240 0.00117 0.00001 -0.00009 0.00005
|
||
|
57 5PZ -0.00077 -0.00075 0.00002 0.00000 0.00001
|
||
|
58 6D 0 -0.00029 -0.00015 0.00000 0.00001 0.00000
|
||
|
59 6D+1 -0.00005 0.00006 0.00000 0.00001 0.00000
|
||
|
60 6D-1 0.00025 0.00010 0.00000 -0.00001 0.00001
|
||
|
61 6D+2 -0.00009 -0.00010 0.00000 0.00000 0.00000
|
||
|
62 6D-2 -0.00051 -0.00023 0.00000 0.00002 -0.00001
|
||
|
63 4 H 1S -0.00424 -0.00641 -0.00039 -0.00022 -0.00029
|
||
|
64 2S -0.00570 -0.00945 -0.00063 -0.00038 -0.00050
|
||
|
65 3S -0.00945 -0.00718 -0.00038 0.00010 -0.00047
|
||
|
66 4PX 0.00001 -0.00028 -0.00001 -0.00002 -0.00001
|
||
|
67 4PY 0.00074 0.00028 -0.00001 -0.00003 0.00001
|
||
|
68 4PZ -0.00050 -0.00047 -0.00002 0.00000 0.00000
|
||
|
69 5PX 0.00071 -0.00006 0.00000 -0.00006 0.00000
|
||
|
70 5PY 0.00240 0.00117 -0.00001 -0.00009 0.00005
|
||
|
71 5PZ -0.00077 -0.00075 -0.00002 0.00000 0.00001
|
||
|
72 6D 0 -0.00029 -0.00015 0.00000 0.00001 0.00000
|
||
|
73 6D+1 0.00005 -0.00006 0.00000 -0.00001 0.00000
|
||
|
74 6D-1 0.00025 0.00010 0.00000 -0.00001 0.00001
|
||
|
75 6D+2 -0.00009 -0.00010 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00051 0.00023 0.00000 -0.00002 0.00001
|
||
|
41 42 43 44 45
|
||
|
41 5PX 0.00006
|
||
|
42 5PY 0.00000 0.00019
|
||
|
43 5PZ 0.00000 -0.00006 0.00014
|
||
|
44 6D 0 0.00000 0.00001 0.00001 0.00000
|
||
|
45 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00003 -0.00002 0.00000 0.00000
|
||
|
47 6D+2 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
48 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00108 -0.00110 -0.00041 -0.00017 0.00012
|
||
|
50 2S 0.00172 -0.00182 -0.00077 -0.00029 0.00019
|
||
|
51 3S 0.00104 -0.00053 -0.00075 -0.00015 0.00012
|
||
|
52 4PX -0.00003 0.00008 0.00001 0.00001 0.00000
|
||
|
53 4PY 0.00003 -0.00005 0.00002 0.00000 0.00000
|
||
|
54 4PZ 0.00004 -0.00002 0.00001 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00015 0.00000 0.00002 0.00000
|
||
|
56 5PY 0.00004 -0.00011 0.00006 0.00000 0.00000
|
||
|
57 5PZ 0.00006 -0.00003 0.00003 0.00000 0.00001
|
||
|
58 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
59 6D+1 -0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00001 -0.00002 0.00001 0.00000 0.00000
|
||
|
61 6D+2 -0.00001 -0.00001 -0.00001 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00003 -0.00001 0.00000 0.00000
|
||
|
63 4 H 1S -0.00108 -0.00110 -0.00041 -0.00017 -0.00012
|
||
|
64 2S -0.00172 -0.00182 -0.00077 -0.00029 -0.00019
|
||
|
65 3S -0.00104 -0.00053 -0.00075 -0.00015 -0.00012
|
||
|
66 4PX -0.00003 -0.00008 -0.00001 -0.00001 0.00000
|
||
|
67 4PY -0.00003 -0.00005 0.00002 0.00000 0.00000
|
||
|
68 4PZ -0.00004 -0.00002 0.00001 0.00000 0.00000
|
||
|
69 5PX 0.00000 -0.00015 0.00000 -0.00002 0.00000
|
||
|
70 5PY -0.00004 -0.00011 0.00006 0.00000 0.00000
|
||
|
71 5PZ -0.00006 -0.00003 0.00003 0.00000 -0.00001
|
||
|
72 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
73 6D+1 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
74 6D-1 -0.00001 -0.00002 0.00001 0.00000 0.00000
|
||
|
75 6D+2 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
||
|
76 6D-2 0.00000 -0.00003 0.00001 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 6D-1 0.00001
|
||
|
47 6D+2 0.00000 0.00001
|
||
|
48 6D-2 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00011 -0.00024 -0.00021 0.03316
|
||
|
50 2S -0.00017 -0.00040 -0.00033 0.05346 0.08646
|
||
|
51 3S 0.00000 -0.00015 -0.00020 0.02851 0.04632
|
||
|
52 4PX 0.00001 0.00002 0.00001 -0.00152 -0.00246
|
||
|
53 4PY -0.00001 -0.00001 -0.00001 0.00088 0.00142
|
||
|
54 4PZ 0.00000 -0.00001 -0.00001 0.00115 0.00179
|
||
|
55 5PX 0.00002 0.00003 0.00000 -0.00147 -0.00240
|
||
|
56 5PY -0.00002 -0.00002 -0.00001 0.00085 0.00139
|
||
|
57 5PZ -0.00001 -0.00001 -0.00001 0.00152 0.00232
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
59 6D+1 0.00000 0.00000 0.00000 -0.00033 -0.00052
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00019 0.00030
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00010 0.00017
|
||
|
62 6D-2 0.00001 0.00000 0.00000 -0.00017 -0.00029
|
||
|
63 4 H 1S -0.00011 -0.00024 0.00021 -0.00298 -0.00424
|
||
|
64 2S -0.00017 -0.00040 0.00033 -0.00424 -0.00570
|
||
|
65 3S 0.00000 -0.00015 0.00020 -0.00641 -0.00945
|
||
|
66 4PX -0.00001 -0.00002 0.00001 0.00039 0.00064
|
||
|
67 4PY -0.00001 -0.00001 0.00001 -0.00023 -0.00036
|
||
|
68 4PZ 0.00000 -0.00001 0.00001 -0.00029 -0.00050
|
||
|
69 5PX -0.00002 -0.00003 0.00000 0.00149 0.00243
|
||
|
70 5PY -0.00002 -0.00002 0.00001 -0.00038 -0.00058
|
||
|
71 5PZ -0.00001 -0.00001 0.00001 -0.00041 -0.00077
|
||
|
72 6D 0 0.00000 0.00000 0.00000 -0.00017 -0.00029
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00015 0.00025
|
||
|
74 6D-1 0.00000 0.00000 0.00000 -0.00005 -0.00008
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00030 0.00048
|
||
|
76 6D-2 -0.00001 0.00000 0.00000 0.00011 0.00018
|
||
|
51 52 53 54 55
|
||
|
51 3S 0.02657
|
||
|
52 4PX -0.00120 0.00008
|
||
|
53 4PY 0.00070 -0.00004 0.00003
|
||
|
54 4PZ 0.00091 -0.00005 0.00003 0.00006
|
||
|
55 5PX -0.00096 0.00010 -0.00004 -0.00004 0.00016
|
||
|
56 5PY 0.00055 -0.00004 0.00005 0.00002 -0.00006
|
||
|
57 5PZ 0.00112 -0.00007 0.00004 0.00009 -0.00005
|
||
|
58 6D 0 0.00001 0.00000 0.00000 0.00001 0.00001
|
||
|
59 6D+1 -0.00023 0.00002 -0.00001 -0.00001 0.00003
|
||
|
60 6D-1 0.00013 -0.00001 0.00001 0.00001 -0.00001
|
||
|
61 6D+2 0.00005 -0.00001 0.00000 0.00000 -0.00002
|
||
|
62 6D-2 -0.00009 0.00001 -0.00001 0.00000 0.00002
|
||
|
63 4 H 1S -0.00641 -0.00039 -0.00023 -0.00029 -0.00149
|
||
|
64 2S -0.00945 -0.00064 -0.00036 -0.00050 -0.00243
|
||
|
65 3S -0.00718 -0.00011 -0.00038 -0.00047 -0.00098
|
||
|
66 4PX 0.00011 -0.00004 0.00001 0.00001 -0.00010
|
||
|
67 4PY -0.00038 -0.00001 0.00000 -0.00001 -0.00004
|
||
|
68 4PZ -0.00047 -0.00001 -0.00001 0.00000 -0.00004
|
||
|
69 5PX 0.00098 -0.00010 0.00004 0.00004 -0.00016
|
||
|
70 5PY -0.00063 0.00000 0.00001 -0.00003 -0.00006
|
||
|
71 5PZ -0.00075 -0.00001 -0.00002 0.00001 -0.00005
|
||
|
72 6D 0 -0.00015 0.00001 -0.00001 0.00000 0.00001
|
||
|
73 6D+1 0.00006 -0.00001 0.00000 0.00001 -0.00003
|
||
|
74 6D-1 -0.00010 0.00000 0.00000 0.00000 -0.00001
|
||
|
75 6D+2 0.00024 -0.00002 0.00001 0.00001 -0.00002
|
||
|
76 6D-2 0.00003 -0.00001 0.00001 0.00000 -0.00002
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00010
|
||
|
57 5PZ 0.00003 0.00014
|
||
|
58 6D 0 -0.00001 0.00001 0.00000
|
||
|
59 6D+1 -0.00001 -0.00002 0.00000 0.00000
|
||
|
60 6D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4 H 1S -0.00038 -0.00041 -0.00017 -0.00015 -0.00005
|
||
|
64 2S -0.00058 -0.00077 -0.00029 -0.00025 -0.00008
|
||
|
65 3S -0.00063 -0.00075 -0.00015 -0.00006 -0.00010
|
||
|
66 4PX 0.00000 0.00001 -0.00001 -0.00001 0.00000
|
||
|
67 4PY 0.00001 -0.00002 -0.00001 0.00000 0.00000
|
||
|
68 4PZ -0.00003 0.00001 0.00000 -0.00001 0.00000
|
||
|
69 5PX 0.00006 0.00005 -0.00001 -0.00003 0.00001
|
||
|
70 5PY 0.00005 -0.00004 -0.00001 0.00000 0.00001
|
||
|
71 5PZ -0.00004 0.00003 0.00000 -0.00001 0.00000
|
||
|
72 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 6D+2 0.00000
|
||
|
62 6D-2 0.00000 0.00000
|
||
|
63 4 H 1S 0.00030 -0.00011 0.03316
|
||
|
64 2S 0.00048 -0.00018 0.05346 0.08646
|
||
|
65 3S 0.00024 -0.00003 0.02851 0.04632 0.02657
|
||
|
66 4PX 0.00002 -0.00001 0.00152 0.00246 0.00120
|
||
|
67 4PY 0.00001 -0.00001 0.00088 0.00142 0.00070
|
||
|
68 4PZ 0.00001 0.00000 0.00115 0.00179 0.00091
|
||
|
69 5PX 0.00002 -0.00002 0.00147 0.00240 0.00096
|
||
|
70 5PY 0.00001 -0.00002 0.00085 0.00139 0.00055
|
||
|
71 5PZ 0.00001 0.00000 0.00152 0.00232 0.00112
|
||
|
72 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00001
|
||
|
73 6D+1 0.00000 0.00000 0.00033 0.00052 0.00023
|
||
|
74 6D-1 0.00000 0.00000 0.00019 0.00030 0.00013
|
||
|
75 6D+2 0.00000 0.00000 0.00010 0.00017 0.00005
|
||
|
76 6D-2 0.00000 0.00000 0.00017 0.00029 0.00009
|
||
|
66 67 68 69 70
|
||
|
66 4PX 0.00008
|
||
|
67 4PY 0.00004 0.00003
|
||
|
68 4PZ 0.00005 0.00003 0.00006
|
||
|
69 5PX 0.00010 0.00004 0.00004 0.00016
|
||
|
70 5PY 0.00004 0.00005 0.00002 0.00006 0.00010
|
||
|
71 5PZ 0.00007 0.00004 0.00009 0.00005 0.00003
|
||
|
72 6D 0 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
||
|
73 6D+1 0.00002 0.00001 0.00001 0.00003 0.00001
|
||
|
74 6D-1 0.00001 0.00001 0.00001 0.00001 0.00001
|
||
|
75 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
76 6D-2 0.00001 0.00001 0.00000 0.00002 0.00002
|
||
|
71 72 73 74 75
|
||
|
71 5PZ 0.00014
|
||
|
72 6D 0 0.00001 0.00000
|
||
|
73 6D+1 0.00002 0.00000 0.00000
|
||
|
74 6D-1 0.00001 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76
|
||
|
76 6D-2 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 2.16223
|
||
|
2 2S -0.15760 2.11408
|
||
|
3 3S -0.00293 -0.04372 0.59621
|
||
|
4 4S -0.00359 0.06486 0.04698 0.01559
|
||
|
5 5S 0.00160 -0.04326 0.32277 0.02726 0.29509
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.00007 0.00658 0.00016 -0.00003
|
||
|
36 2S 0.00006 -0.00202 0.02158 0.00083 -0.00530
|
||
|
37 3S 0.00000 0.00002 -0.00283 -0.00058 -0.01718
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00000 -0.00001 0.00052 0.00002 0.00004
|
||
|
40 4PZ 0.00000 -0.00001 0.00035 0.00002 0.00012
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.00001 -0.00036 0.00257 0.00020 0.00014
|
||
|
43 5PZ 0.00001 -0.00031 0.00205 0.00020 0.00097
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 -0.00003 0.00016 0.00002 0.00002
|
||
|
47 6D+2 0.00000 -0.00001 0.00007 0.00001 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 -0.00007 0.00658 0.00016 -0.00003
|
||
|
50 2S 0.00006 -0.00202 0.02158 0.00083 -0.00530
|
||
|
51 3S 0.00000 0.00002 -0.00283 -0.00058 -0.01718
|
||
|
52 4PX 0.00000 -0.00001 0.00039 0.00002 0.00003
|
||
|
53 4PY 0.00000 0.00000 0.00013 0.00001 0.00001
|
||
|
54 4PZ 0.00000 -0.00001 0.00035 0.00002 0.00012
|
||
|
55 5PX 0.00001 -0.00027 0.00193 0.00015 0.00011
|
||
|
56 5PY 0.00000 -0.00009 0.00064 0.00005 0.00004
|
||
|
57 5PZ 0.00001 -0.00031 0.00205 0.00020 0.00097
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 -0.00002 0.00012 0.00001 0.00001
|
||
|
60 6D-1 0.00000 -0.00001 0.00004 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
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||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 6D+2 0.00001
|
||
|
62 6D-2 0.00000 0.00001
|
||
|
63 4 H 1S 0.00000 0.00000 0.06631
|
||
|
64 2S 0.00003 0.00000 0.07552 0.17291
|
||
|
65 3S 0.00001 0.00000 0.02130 0.07308 0.05314
|
||
|
66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 4PX 0.00016
|
||
|
67 4PY 0.00000 0.00006
|
||
|
68 4PZ 0.00000 0.00000 0.00011
|
||
|
69 5PX 0.00012 0.00000 0.00000 0.00032
|
||
|
70 5PY 0.00000 0.00006 0.00000 0.00000 0.00019
|
||
|
71 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 5PZ 0.00028
|
||
|
72 6D 0 0.00000 0.00001
|
||
|
73 6D+1 0.00000 0.00000 0.00001
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76
|
||
|
76 6D-2 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.92595 0.96297 0.96297 0.00000
|
||
|
3 3S 1.01247 0.50624 0.50624 0.00000
|
||
|
4 4S 0.15374 0.07687 0.07687 0.00000
|
||
|
5 5S 0.53981 0.26990 0.26990 0.00000
|
||
|
6 6PX 1.92796 0.96398 0.96398 0.00000
|
||
|
7 6PY 1.92796 0.96398 0.96398 0.00000
|
||
|
8 6PZ 1.93407 0.96704 0.96704 0.00000
|
||
|
9 7PX 0.57070 0.28535 0.28535 0.00000
|
||
|
10 7PY 0.57070 0.28535 0.28535 0.00000
|
||
|
11 7PZ 0.75458 0.37729 0.37729 0.00000
|
||
|
12 8PX 0.17014 0.08507 0.08507 0.00000
|
||
|
13 8PY 0.17014 0.08507 0.08507 0.00000
|
||
|
14 8PZ 0.21391 0.10696 0.10696 0.00000
|
||
|
15 9PX 0.21660 0.10830 0.10830 0.00000
|
||
|
16 9PY 0.21660 0.10830 0.10830 0.00000
|
||
|
17 9PZ 0.54238 0.27119 0.27119 0.00000
|
||
|
18 10D 0 0.00001 0.00001 0.00001 0.00000
|
||
|
19 10D+1 0.04159 0.02080 0.02080 0.00000
|
||
|
20 10D-1 0.04159 0.02080 0.02080 0.00000
|
||
|
21 10D+2 0.02368 0.01184 0.01184 0.00000
|
||
|
22 10D-2 0.02368 0.01184 0.01184 0.00000
|
||
|
23 11D 0 0.00007 0.00003 0.00003 0.00000
|
||
|
24 11D+1 0.02331 0.01166 0.01166 0.00000
|
||
|
25 11D-1 0.02331 0.01166 0.01166 0.00000
|
||
|
26 11D+2 0.01336 0.00668 0.00668 0.00000
|
||
|
27 11D-2 0.01336 0.00668 0.00668 0.00000
|
||
|
28 12F 0 0.00218 0.00109 0.00109 0.00000
|
||
|
29 12F+1 0.00043 0.00022 0.00022 0.00000
|
||
|
30 12F-1 0.00043 0.00022 0.00022 0.00000
|
||
|
31 12F+2 0.00494 0.00247 0.00247 0.00000
|
||
|
32 12F-2 0.00494 0.00247 0.00247 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00204 0.00102 0.00102 0.00000
|
||
|
35 2 H 1S 0.23813 0.11906 0.11906 0.00000
|
||
|
36 2S 0.52457 0.26229 0.26229 0.00000
|
||
|
37 3S 0.18960 0.09480 0.09480 0.00000
|
||
|
38 4PX 0.00036 0.00018 0.00018 0.00000
|
||
|
39 4PY 0.00277 0.00138 0.00138 0.00000
|
||
|
40 4PZ 0.00170 0.00085 0.00085 0.00000
|
||
|
41 5PX 0.00368 0.00184 0.00184 0.00000
|
||
|
42 5PY 0.00891 0.00445 0.00445 0.00000
|
||
|
43 5PZ 0.00700 0.00350 0.00350 0.00000
|
||
|
44 6D 0 0.00024 0.00012 0.00012 0.00000
|
||
|
45 6D+1 0.00004 0.00002 0.00002 0.00000
|
||
|
46 6D-1 0.00029 0.00014 0.00014 0.00000
|
||
|
47 6D+2 0.00027 0.00014 0.00014 0.00000
|
||
|
48 6D-2 0.00023 0.00012 0.00012 0.00000
|
||
|
49 3 H 1S 0.23813 0.11906 0.11906 0.00000
|
||
|
50 2S 0.52457 0.26229 0.26229 0.00000
|
||
|
51 3S 0.18960 0.09480 0.09480 0.00000
|
||
|
52 4PX 0.00217 0.00108 0.00108 0.00000
|
||
|
53 4PY 0.00096 0.00048 0.00048 0.00000
|
||
|
54 4PZ 0.00170 0.00085 0.00085 0.00000
|
||
|
55 5PX 0.00760 0.00380 0.00380 0.00000
|
||
|
56 5PY 0.00499 0.00249 0.00249 0.00000
|
||
|
57 5PZ 0.00700 0.00350 0.00350 0.00000
|
||
|
58 6D 0 0.00024 0.00012 0.00012 0.00000
|
||
|
59 6D+1 0.00023 0.00011 0.00011 0.00000
|
||
|
60 6D-1 0.00011 0.00005 0.00005 0.00000
|
||
|
61 6D+2 0.00024 0.00012 0.00012 0.00000
|
||
|
62 6D-2 0.00026 0.00013 0.00013 0.00000
|
||
|
63 4 H 1S 0.23813 0.11906 0.11906 0.00000
|
||
|
64 2S 0.52457 0.26229 0.26229 0.00000
|
||
|
65 3S 0.18960 0.09480 0.09480 0.00000
|
||
|
66 4PX 0.00217 0.00108 0.00108 0.00000
|
||
|
67 4PY 0.00096 0.00048 0.00048 0.00000
|
||
|
68 4PZ 0.00170 0.00085 0.00085 0.00000
|
||
|
69 5PX 0.00760 0.00380 0.00380 0.00000
|
||
|
70 5PY 0.00499 0.00249 0.00249 0.00000
|
||
|
71 5PZ 0.00700 0.00350 0.00350 0.00000
|
||
|
72 6D 0 0.00024 0.00012 0.00012 0.00000
|
||
|
73 6D+1 0.00023 0.00011 0.00011 0.00000
|
||
|
74 6D-1 0.00011 0.00005 0.00005 0.00000
|
||
|
75 6D+2 0.00024 0.00012 0.00012 0.00000
|
||
|
76 6D-2 0.00026 0.00013 0.00013 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4
|
||
|
1 P 13.937359 0.376429 0.376429 0.376429
|
||
|
2 H 0.376429 0.633898 -0.016271 -0.016271
|
||
|
3 H 0.376429 -0.016271 0.633898 -0.016271
|
||
|
4 H 0.376429 -0.016271 -0.016271 0.633898
|
||
|
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 -0.066646 0.000000
|
||
|
2 H 0.022215 0.000000
|
||
|
3 H 0.022215 0.000000
|
||
|
4 H 0.022215 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>= 55.5077
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.6614 Tot= 0.6614
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -14.8767 YY= -14.8767 ZZ= -17.2033
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.7755 YY= 0.7755 ZZ= -1.5511
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= -0.1767 ZZZ= -1.6322 XYY= 0.0000
|
||
|
XXY= 0.1767 XXZ= -0.1670 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.1670 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -31.4076 YYYY= -31.4076 ZZZZ= -36.0557 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5714 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -10.4692 XXZZ= -10.7745 YYZZ= -10.7745
|
||
|
XXYZ= 0.5714 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.751352843320D+01 E-N=-8.507273978946D+02 KE= 3.424433623681D+02
|
||
|
Symmetry A' KE= 3.108745934077D+02
|
||
|
Symmetry A" KE= 3.156876896047D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -79.945285 106.213659
|
||
|
2 (A1)--O -7.488469 15.857869
|
||
|
3 (E)--O -5.381836 14.766312
|
||
|
4 (E)--O -5.381836 14.766312
|
||
|
5 (A1)--O -5.380926 14.789601
|
||
|
6 (A1)--O -0.853621 1.454795
|
||
|
7 (E)--O -0.519093 1.018073
|
||
|
8 (E)--O -0.519093 1.018073
|
||
|
9 (A1)--O -0.388514 1.336988
|
||
|
10 (A1)--V 0.137723 0.580277
|
||
|
11 (E)--V 0.152709 0.673151
|
||
|
12 (E)--V 0.152709 0.673151
|
||
|
13 (E)--V 0.300327 0.571884
|
||
|
14 (E)--V 0.300327 0.571884
|
||
|
15 (A1)--V 0.390857 0.976260
|
||
|
16 (E)--V 0.417712 0.794397
|
||
|
17 (E)--V 0.417712 0.794397
|
||
|
18 (A1)--V 0.421392 0.873100
|
||
|
19 (E)--V 0.498674 1.351183
|
||
|
20 (E)--V 0.498674 1.351183
|
||
|
21 (A1)--V 0.573085 1.841445
|
||
|
22 (A1)--V 0.640920 1.162553
|
||
|
23 (E)--V 0.774621 1.168823
|
||
|
24 (E)--V 0.774621 1.168823
|
||
|
25 (A2)--V 0.938467 1.160718
|
||
|
26 (E)--V 0.984336 1.205353
|
||
|
27 (E)--V 0.984336 1.205353
|
||
|
28 (E)--V 1.116743 1.504861
|
||
|
29 (E)--V 1.116743 1.504861
|
||
|
30 (A1)--V 1.243892 1.659082
|
||
|
31 (E)--V 1.325207 1.943478
|
||
|
32 (E)--V 1.325207 1.943478
|
||
|
33 (A1)--V 1.450123 2.521177
|
||
|
34 (E)--V 1.510539 2.574939
|
||
|
35 (E)--V 1.510539 2.574939
|
||
|
36 (A1)--V 1.557636 2.474515
|
||
|
37 (A1)--V 1.592534 2.317287
|
||
|
38 (E)--V 1.789834 2.697560
|
||
|
39 (E)--V 1.789834 2.697560
|
||
|
40 (A2)--V 1.812652 2.265009
|
||
|
41 (E)--V 1.904442 2.664316
|
||
|
42 (E)--V 1.904442 2.664316
|
||
|
43 (A1)--V 1.966898 3.069182
|
||
|
44 (E)--V 1.995860 3.488016
|
||
|
45 (E)--V 1.995860 3.488016
|
||
|
46 (A1)--V 2.360116 7.405267
|
||
|
47 (E)--V 2.676314 5.916311
|
||
|
48 (E)--V 2.676314 5.916311
|
||
|
49 (A1)--V 2.909357 4.496176
|
||
|
50 (E)--V 2.995381 5.188462
|
||
|
51 (E)--V 2.995381 5.188462
|
||
|
52 (E)--V 3.476886 3.761310
|
||
|
53 (E)--V 3.476886 3.761310
|
||
|
54 (A2)--V 3.497042 3.836976
|
||
|
55 (E)--V 3.544163 4.038045
|
||
|
56 (E)--V 3.544163 4.038045
|
||
|
57 (A1)--V 3.774361 4.081664
|
||
|
58 (E)--V 3.863149 4.370121
|
||
|
59 (E)--V 3.863149 4.370121
|
||
|
60 (A1)--V 3.910968 6.444835
|
||
|
61 (A2)--V 3.918410 4.338510
|
||
|
62 (E)--V 4.025233 4.586434
|
||
|
63 (E)--V 4.025233 4.586434
|
||
|
64 (A1)--V 4.037154 5.152161
|
||
|
65 (A2)--V 4.222553 4.673687
|
||
|
66 (E)--V 4.255305 4.724910
|
||
|
67 (E)--V 4.255305 4.724910
|
||
|
68 (A1)--V 4.461203 6.055373
|
||
|
69 (E)--V 4.516632 5.225112
|
||
|
70 (E)--V 4.516632 5.225112
|
||
|
71 (A1)--V 4.559229 5.233852
|
||
|
72 (E)--V 4.580825 5.094031
|
||
|
73 (E)--V 4.580825 5.094031
|
||
|
74 (E)--V 5.056566 5.843874
|
||
|
75 (E)--V 5.056566 5.843874
|
||
|
76 (A1)--V 6.191997 9.565262
|
||
|
Total kinetic energy from orbitals= 3.424433623681D+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 Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3P1\LOOS\27-Mar-2019\0\\
|
||
|
#p ROCCSD(T) 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,1,1.42205572,2,
|
||
|
122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.487
|
||
|
1626\MP2=-342.6574434\MP3=-342.682529\PUHF=-342.4871626\PMP2-0=-342.65
|
||
|
74434\MP4SDQ=-342.6855516\CCSD=-342.6857589\CCSD(T)=-342.692449\RMSD=1
|
||
|
.865e-09\PG=C03V [C3(P1),3SGV(H1)]\\@
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IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR
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OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE
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IF A MACHINE WERE USED.
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-- G.W. VON LEIBNIZ
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Job cpu time: 0 days 0 hours 0 minutes 39.9 seconds.
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File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Wed Mar 27 05:11:05 2019.
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