2110 lines
129 KiB
Plaintext
2110 lines
129 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HCl.inp
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Output=HCl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192820.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192821.
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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 03:43:09 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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Cl
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H 1 R
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Variables:
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R 1.28367
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 35 1
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AtmWgt= 34.9688527 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 0.0000000
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NMagM= 0.8218740 2.7928460
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AtZNuc= 17.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.0
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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 17 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.283673
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---------------------------------------------------------------------
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Stoichiometry ClH
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Framework group C*V[C*(HCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.071315
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2 1 0 0.000000 0.000000 -1.212358
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522
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Leave Link 202 at Wed Mar 27 03:43:10 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: 13 primitive shells out of 68 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317
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0.9768000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317
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0.1625000000D+00 0.1000000000D+01
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Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.134766159317
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.134766159317
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.134766159317
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0.1022000000D+01 0.1000000000D+01
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Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317
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0.1301000000D+00 0.1000000000D+01
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Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317
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0.1046000000D+01 0.1000000000D+01
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Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317
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0.3440000000D+00 0.1000000000D+01
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Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.134766159317
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0.7060000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 0.000000000000 -2.291024708397
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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 0.000000000000 -2.291024708397
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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 0.000000000000 -2.291024708397
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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 0.000000000000 -2.291024708397
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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 0.000000000000 -2.291024708397
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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 0.000000000000 -2.291024708397
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0.1057000000D+01 0.1000000000D+01
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There are 26 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 22 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 11 symmetry adapted basis functions of B1 symmetry.
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There are 11 symmetry adapted basis functions of B2 symmetry.
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48 basis functions, 111 primitive gaussians, 54 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 7.0080237444 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 48 RedAO= T EigKep= 8.18D-03 NBF= 22 4 11 11
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NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 11 11
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Leave Link 302 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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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
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -459.666455343859
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA)
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(SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI)
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(PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
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(PI) (PI) (SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Wed Mar 27 03:43:10 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2702926.
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IVT= 28082 IEndB= 28082 NGot= 33554432 MDV= 33157845
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LenX= 33157845 LenY= 33154488
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -460.085819237677
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DIIS: error= 7.52D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -460.085819237677 IErMin= 1 ErrMin= 7.52D-02
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ErrMax= 7.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01
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IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.600 Goal= None Shift= 0.000
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GapD= 0.600 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.79D-03 MaxDP=5.95D-02 OVMax= 2.34D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -460.106300096956 Delta-E= -0.020480859279 Rises=F Damp=F
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DIIS: error= 2.18D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -460.106300096956 IErMin= 2 ErrMin= 2.18D-03
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ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.21D-01
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IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
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Coeff-Com: -0.156D-01 0.102D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.152D-01 0.102D+01
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Gap= 0.600 Goal= None Shift= 0.000
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RMSDP=4.62D-04 MaxDP=8.60D-03 DE=-2.05D-02 OVMax= 6.79D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -460.106642146807 Delta-E= -0.000342049852 Rises=F Damp=F
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DIIS: error= 8.67D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -460.106642146807 IErMin= 3 ErrMin= 8.67D-04
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ErrMax= 8.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.84D-04
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IDIUse=3 WtCom= 9.91D-01 WtEn= 8.67D-03
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Coeff-Com: -0.715D-03-0.387D-01 0.104D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.709D-03-0.383D-01 0.104D+01
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Gap= 0.597 Goal= None Shift= 0.000
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RMSDP=9.07D-05 MaxDP=1.25D-03 DE=-3.42D-04 OVMax= 3.21D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -460.106675548213 Delta-E= -0.000033401406 Rises=F Damp=F
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DIIS: error= 3.14D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -460.106675548213 IErMin= 4 ErrMin= 3.14D-04
|
|
ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 2.26D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03
|
|
Coeff-Com: -0.329D-03-0.623D-01 0.145D+00 0.917D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.328D-03-0.622D-01 0.145D+00 0.917D+00
|
|
Gap= 0.598 Goal= None Shift= 0.000
|
|
RMSDP=3.24D-05 MaxDP=4.12D-04 DE=-3.34D-05 OVMax= 7.87D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -460.106680578550 Delta-E= -0.000005030337 Rises=F Damp=F
|
|
DIIS: error= 1.10D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -460.106680578550 IErMin= 5 ErrMin= 1.10D-04
|
|
ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 2.97D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
|
|
Coeff-Com: 0.513D-03 0.116D-01-0.969D-01-0.307D+00 0.139D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.513D-03 0.116D-01-0.968D-01-0.307D+00 0.139D+01
|
|
Gap= 0.598 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-05 MaxDP=2.06D-04 DE=-5.03D-06 OVMax= 6.02D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -460.106681294332 Delta-E= -0.000000715782 Rises=F Damp=F
|
|
DIIS: error= 1.31D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -460.106681294332 IErMin= 6 ErrMin= 1.31D-05
|
|
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 2.28D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.542D-04-0.805D-03 0.134D-01 0.178D-01-0.193D+00 0.116D+01
|
|
Coeff: -0.542D-04-0.805D-03 0.134D-01 0.178D-01-0.193D+00 0.116D+01
|
|
Gap= 0.598 Goal= None Shift= 0.000
|
|
RMSDP=1.91D-06 MaxDP=2.35D-05 DE=-7.16D-07 OVMax= 4.65D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -460.106681303499 Delta-E= -0.000000009168 Rises=F Damp=F
|
|
DIIS: error= 2.94D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -460.106681303499 IErMin= 7 ErrMin= 2.94D-06
|
|
ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 4.22D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.351D-04-0.623D-03 0.618D-02 0.163D-01-0.885D-01 0.877D-01
|
|
Coeff-Com: 0.979D+00
|
|
Coeff: -0.351D-04-0.623D-03 0.618D-02 0.163D-01-0.885D-01 0.877D-01
|
|
Coeff: 0.979D+00
|
|
Gap= 0.598 Goal= None Shift= 0.000
|
|
RMSDP=4.18D-07 MaxDP=5.66D-06 DE=-9.17D-09 OVMax= 1.14D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -460.106681303813 Delta-E= -0.000000000314 Rises=F Damp=F
|
|
DIIS: error= 3.09D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -460.106681303813 IErMin= 8 ErrMin= 3.09D-07
|
|
ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.78D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.457D-05 0.810D-04-0.945D-03-0.199D-02 0.131D-01-0.382D-01
|
|
Coeff-Com: -0.689D-01 0.110D+01
|
|
Coeff: 0.457D-05 0.810D-04-0.945D-03-0.199D-02 0.131D-01-0.382D-01
|
|
Coeff: -0.689D-01 0.110D+01
|
|
Gap= 0.598 Goal= None Shift= 0.000
|
|
RMSDP=4.13D-08 MaxDP=5.98D-07 DE=-3.14D-10 OVMax= 9.24D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -460.106681303817 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 3.92D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -460.106681303817 IErMin= 9 ErrMin= 3.92D-08
|
|
ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 2.26D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.911D-06-0.153D-04 0.182D-03 0.412D-03-0.267D-02 0.914D-02
|
|
Coeff-Com: 0.948D-02-0.297D+00 0.128D+01
|
|
Coeff: -0.911D-06-0.153D-04 0.182D-03 0.412D-03-0.267D-02 0.914D-02
|
|
Coeff: 0.948D-02-0.297D+00 0.128D+01
|
|
Gap= 0.598 Goal= None Shift= 0.000
|
|
RMSDP=6.21D-09 MaxDP=8.33D-08 DE=-4.09D-12 OVMax= 1.74D-07
|
|
|
|
SCF Done: E(ROHF) = -460.106681304 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.62D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.600984695133D+02 PE=-1.109892258564D+03 EE= 1.826790840029D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 03:43:11 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.97D-04
|
|
Largest core mixing into a valence orbital is 1.43D-04
|
|
Largest valence mixing into a core orbital is 3.97D-04
|
|
Largest core mixing into a valence orbital is 1.43D-04
|
|
Range of M.O.s used for correlation: 6 48
|
|
NBasis= 48 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 43 NOA= 4 NOB= 4 NVA= 39 NVB= 39
|
|
Singles contribution to E2= -0.1113024375D-14
|
|
Leave Link 801 at Wed Mar 27 03:43:11 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33275383
|
|
LASXX= 37527 LTotXX= 37527 LenRXX= 37527
|
|
LTotAB= 41282 MaxLAS= 255420 LenRXY= 255420
|
|
NonZer= 273996 LenScr= 786432 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1079379
|
|
MaxDsk= -1 SrtSym= F 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= 2 MOrb= 4 LenV= 33275383
|
|
LASXX= 37527 LTotXX= 37527 LenRXX= 255420
|
|
LTotAB= 33942 MaxLAS= 255420 LenRXY= 33942
|
|
NonZer= 273996 LenScr= 786432 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1075794
|
|
MaxDsk= -1 SrtSym= F 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 = 0.8887820893D-02 E2= -0.2365401894D-01
|
|
alpha-beta T2 = 0.5286136903D-01 E2= -0.1553956715D+00
|
|
beta-beta T2 = 0.8887820893D-02 E2= -0.2365401894D-01
|
|
ANorm= 0.1034715908D+01
|
|
E2 = -0.2027037094D+00 EUMP2 = -0.46030938501321D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.46010668130D+03 E(PMP2)= -0.46030938501D+03
|
|
Leave Link 804 at Wed Mar 27 03:43:12 2019, MaxMem= 33554432 cpu: 0.8
|
|
(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=2637454.
|
|
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= 1176 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)= 0.25768821D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.8829335D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1975625275
|
|
E3= -0.20493850D-01 EROMP3= -0.46032987886D+03
|
|
E4(SDQ)= 0.45878857D-04 ROMP4(SDQ)= -0.46032983298D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.19742874 E(Corr)= -460.30411004
|
|
NORM(A)= 0.10327446D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6998937D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2045871620
|
|
DE(Corr)= -0.21762538 E(CORR)= -460.32430668 Delta=-2.02D-02
|
|
NORM(A)= 0.10351807D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2376907D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2153858106
|
|
DE(Corr)= -0.21901605 E(CORR)= -460.32569735 Delta=-1.39D-03
|
|
NORM(A)= 0.10394936D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.2043056D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2206702044
|
|
DE(Corr)= -0.22122444 E(CORR)= -460.32790574 Delta=-2.21D-03
|
|
NORM(A)= 0.10419171D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.4715364D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2224287479
|
|
DE(Corr)= -0.22239425 E(CORR)= -460.32907555 Delta=-1.17D-03
|
|
NORM(A)= 0.10427512D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.8275176D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2228397087
|
|
DE(Corr)= -0.22275467 E(CORR)= -460.32943597 Delta=-3.60D-04
|
|
NORM(A)= 0.10429448D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.3920768D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2228382061
|
|
DE(Corr)= -0.22283896 E(CORR)= -460.32952026 Delta=-8.43D-05
|
|
NORM(A)= 0.10429442D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.7771380D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2228388654
|
|
DE(Corr)= -0.22283869 E(CORR)= -460.32951999 Delta= 2.69D-07
|
|
NORM(A)= 0.10429445D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.3239412D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2228388064
|
|
DE(Corr)= -0.22283880 E(CORR)= -460.32952011 Delta=-1.16D-07
|
|
NORM(A)= 0.10429445D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.0924988D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2228388176
|
|
DE(Corr)= -0.22283882 E(CORR)= -460.32952012 Delta=-1.55D-08
|
|
NORM(A)= 0.10429445D+01
|
|
CI/CC converged in 10 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 1.09D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.35D-02
|
|
Time for triples= 22.88 seconds.
|
|
T4(CCSD)= -0.77309599D-02
|
|
T5(CCSD)= 0.59189975D-04
|
|
CCSD(T)= -0.46033719189D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 03:45:48 2019, MaxMem= 33554432 cpu: 26.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
|
|
(SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI)
|
|
(PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
(PI) (PI) (SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -104.84633 -10.57211 -8.03918 -8.03703 -8.03703
|
|
Alpha occ. eigenvalues -- -1.11392 -0.62183 -0.47518 -0.47518
|
|
Alpha virt. eigenvalues -- 0.12307 0.32866 0.49075 0.49075 0.49639
|
|
Alpha virt. eigenvalues -- 0.56568 0.56568 0.65852 0.65852 0.72483
|
|
Alpha virt. eigenvalues -- 0.94672 1.07357 1.07357 1.49116 2.15843
|
|
Alpha virt. eigenvalues -- 2.19595 2.19595 2.23664 2.23664 2.33950
|
|
Alpha virt. eigenvalues -- 2.33950 2.40818 2.40818 2.43490 2.54433
|
|
Alpha virt. eigenvalues -- 2.54433 2.59872 2.59872 2.74138 3.20806
|
|
Alpha virt. eigenvalues -- 3.57462 3.57462 3.94881 3.94881 4.30429
|
|
Alpha virt. eigenvalues -- 4.39414 4.39414 4.72951 6.25195
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.84633 -10.57211 -8.03918 -8.03703 -8.03703
|
|
1 1 Cl 1S 0.99953 -0.28119 -0.00120 0.00000 0.00000
|
|
2 2S 0.00197 0.97854 0.00529 0.00000 0.00000
|
|
3 3S 0.00018 -0.00744 0.00035 0.00000 0.00000
|
|
4 4S -0.00042 0.07964 -0.00131 0.00000 0.00000
|
|
5 5S -0.00002 0.00235 0.00130 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.97339 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.97339
|
|
8 6PZ -0.00006 -0.00360 0.97214 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.00516 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00516
|
|
11 7PZ -0.00010 0.00086 -0.00752 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.05740 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.05740
|
|
14 8PZ 0.00006 -0.00128 0.06041 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00159 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00159
|
|
17 9PZ 0.00000 -0.00019 0.00141 0.00000 0.00000
|
|
18 10D 0 0.00001 0.00063 -0.00089 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00052 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00052
|
|
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 0.00004 -0.00061 0.00126 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
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 -0.00001 -0.00003 0.00011 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
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 0.00027 -0.00039 0.00000 0.00000
|
|
36 2S -0.00009 0.00080 -0.00242 0.00000 0.00000
|
|
37 3S 0.00001 -0.00043 0.00022 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
40 4PZ -0.00001 0.00003 0.00023 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
43 5PZ -0.00005 0.00032 -0.00141 0.00000 0.00000
|
|
44 6D 0 -0.00001 -0.00018 0.00040 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -1.11392 -0.62183 -0.47518 -0.47518 0.12307
|
|
1 1 Cl 1S 0.07993 0.02326 0.00000 0.00000 -0.01957
|
|
2 2S -0.29589 -0.09078 0.00000 0.00000 0.12190
|
|
3 3S 0.57479 0.17426 0.00000 0.00000 -0.06895
|
|
4 4S 0.06484 0.02855 0.00000 0.00000 -0.01636
|
|
5 5S 0.34606 0.23079 0.00000 0.00000 -1.22361
|
|
6 6PX 0.00000 0.00000 0.00000 -0.25697 0.00000
|
|
7 6PY 0.00000 0.00000 -0.25697 0.00000 0.00000
|
|
8 6PZ 0.03022 -0.21250 0.00000 0.00000 -0.10262
|
|
9 7PX 0.00000 0.00000 0.00000 0.54268 0.00000
|
|
10 7PY 0.00000 0.00000 0.54268 0.00000 0.00000
|
|
11 7PZ -0.04689 0.41104 0.00000 0.00000 0.29392
|
|
12 8PX 0.00000 0.00000 0.00000 0.25603 0.00000
|
|
13 8PY 0.00000 0.00000 0.25603 0.00000 0.00000
|
|
14 8PZ -0.02374 0.20312 0.00000 0.00000 0.10167
|
|
15 9PX 0.00000 0.00000 0.00000 0.35754 0.00000
|
|
16 9PY 0.00000 0.00000 0.35754 0.00000 0.00000
|
|
17 9PZ -0.00584 0.17839 0.00000 0.00000 0.92991
|
|
18 10D 0 0.01503 -0.04070 0.00000 0.00000 0.03472
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00539 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00539 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 0.00933 -0.03687 0.00000 0.00000 -0.07233
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.01112 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.01112 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 -0.00640 0.01140 0.00000 0.00000 0.01801
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00596 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00596 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 0.08443 -0.15231 0.00000 0.00000 0.07096
|
|
36 2S 0.10290 -0.27594 0.00000 0.00000 0.26281
|
|
37 3S 0.01182 -0.07300 0.00000 0.00000 1.79640
|
|
38 4PX 0.00000 0.00000 0.00000 0.00569 0.00000
|
|
39 4PY 0.00000 0.00000 0.00569 0.00000 0.00000
|
|
40 4PZ 0.01110 -0.01308 0.00000 0.00000 -0.01872
|
|
41 5PX 0.00000 0.00000 0.00000 0.02464 0.00000
|
|
42 5PY 0.00000 0.00000 0.02464 0.00000 0.00000
|
|
43 5PZ 0.01657 -0.02584 0.00000 0.00000 0.15704
|
|
44 6D 0 0.00315 -0.00470 0.00000 0.00000 0.01333
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00336 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00336 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.32866 0.49075 0.49075 0.49639 0.56568
|
|
1 1 Cl 1S -0.00385 0.00000 0.00000 -0.02306 0.00000
|
|
2 2S 0.03776 0.00000 0.00000 -0.02711 0.00000
|
|
3 3S 0.01276 0.00000 0.00000 -0.38656 0.00000
|
|
4 4S 0.00195 0.00000 0.00000 0.04279 0.00000
|
|
5 5S -0.06633 0.00000 0.00000 -0.51576 0.00000
|
|
6 6PX 0.00000 0.14040 0.00000 0.00000 -0.01718
|
|
7 6PY 0.00000 0.00000 0.14040 0.00000 0.00000
|
|
8 6PZ -0.04329 0.00000 0.00000 0.16359 0.00000
|
|
9 7PX 0.00000 -1.14421 0.00000 0.00000 0.07711
|
|
10 7PY 0.00000 0.00000 -1.14421 0.00000 0.00000
|
|
11 7PZ 0.00752 0.00000 0.00000 -0.80980 0.00000
|
|
12 8PX 0.00000 -0.04336 0.00000 0.00000 0.01416
|
|
13 8PY 0.00000 0.00000 -0.04336 0.00000 0.00000
|
|
14 8PZ 0.05253 0.00000 0.00000 -0.11087 0.00000
|
|
15 9PX 0.00000 1.39263 0.00000 0.00000 0.14222
|
|
16 9PY 0.00000 0.00000 1.39263 0.00000 0.00000
|
|
17 9PZ 0.65423 0.00000 0.00000 1.73625 0.00000
|
|
18 10D 0 0.11842 0.00000 0.00000 -0.00355 0.00000
|
|
19 10D+1 0.00000 0.01051 0.00000 0.00000 0.15303
|
|
20 10D-1 0.00000 0.00000 0.01051 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 0.17804 0.00000 0.00000 -0.37624 0.00000
|
|
24 11D+1 0.00000 -0.01536 0.00000 0.00000 0.60935
|
|
25 11D-1 0.00000 0.00000 -0.01536 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 0.00620 0.00000 0.00000 0.04260 0.00000
|
|
29 12F+1 0.00000 0.00018 0.00000 0.00000 0.00506
|
|
30 12F-1 0.00000 0.00000 0.00018 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 0.11270 0.00000 0.00000 -0.07847 0.00000
|
|
36 2S 1.18179 0.00000 0.00000 0.28088 0.00000
|
|
37 3S -0.91333 0.00000 0.00000 0.99732 0.00000
|
|
38 4PX 0.00000 0.00475 0.00000 0.00000 0.03531
|
|
39 4PY 0.00000 0.00000 0.00475 0.00000 0.00000
|
|
40 4PZ 0.02295 0.00000 0.00000 -0.01940 0.00000
|
|
41 5PX 0.00000 -0.04313 0.00000 0.00000 -0.48173
|
|
42 5PY 0.00000 0.00000 -0.04313 0.00000 0.00000
|
|
43 5PZ -0.05837 0.00000 0.00000 0.45812 0.00000
|
|
44 6D 0 -0.00040 0.00000 0.00000 0.01574 0.00000
|
|
45 6D+1 0.00000 -0.00207 0.00000 0.00000 0.00353
|
|
46 6D-1 0.00000 0.00000 -0.00207 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.56568 0.65852 0.65852 0.72483 0.94672
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.08836 0.03728
|
|
2 2S 0.00000 0.00000 0.00000 -0.15822 0.11900
|
|
3 3S 0.00000 0.00000 0.00000 -1.66407 0.81277
|
|
4 4S 0.00000 0.00000 0.00000 -0.18627 0.10478
|
|
5 5S 0.00000 0.00000 0.00000 3.97593 -1.80583
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.01718 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.08767 0.00232
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.07711 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.63805 0.16088
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.01416 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.20296 -0.03625
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.14222 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -1.29725 1.08051
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.05742 -0.16678
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.15303 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.16318 0.00000 0.00000
|
|
22 10D-2 0.00000 0.16318 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.42521 -1.17069
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.60935 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.89277 0.00000 0.00000
|
|
27 11D-2 0.00000 0.89277 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 -0.13796 0.05261
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00506 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 -0.00770 0.00000 0.00000
|
|
32 12F-2 0.00000 -0.00770 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 0.00000 0.00000 0.11196 -0.04924
|
|
36 2S 0.00000 0.00000 0.00000 -0.97850 1.87427
|
|
37 3S 0.00000 0.00000 0.00000 -1.87966 0.08600
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.03531 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00155 0.05236
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY -0.48173 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00000 0.00000 0.00000 -1.13062 -0.04737
|
|
44 6D 0 0.00000 0.00000 0.00000 -0.10368 0.06003
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00353 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00872 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00872 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.07357 1.07357 1.49116 2.15843 2.19595
|
|
1 1 Cl 1S 0.00000 0.00000 -0.03117 -0.00779 0.00000
|
|
2 2S 0.00000 0.00000 -0.02534 0.00149 0.00000
|
|
3 3S 0.00000 0.00000 -0.51472 -0.14831 0.00000
|
|
4 4S 0.00000 0.00000 0.18977 -0.02974 0.00000
|
|
5 5S 0.00000 0.00000 -3.66089 -0.71613 0.00000
|
|
6 6PX 0.00000 0.01925 0.00000 0.00000 -0.00672
|
|
7 6PY 0.01925 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.06800 -0.08806 0.00000
|
|
9 7PX 0.00000 -0.13060 0.00000 0.00000 0.06524
|
|
10 7PY -0.13060 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 2.64617 0.28031 0.00000
|
|
12 8PX 0.00000 -0.01133 0.00000 0.00000 -0.00039
|
|
13 8PY -0.01133 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.04737 0.27497 0.00000
|
|
15 9PX 0.00000 -0.39788 0.00000 0.00000 0.01536
|
|
16 9PY -0.39788 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 1.39223 0.37635 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00361 -0.85950 0.00000
|
|
19 10D+1 0.00000 0.11617 0.00000 0.00000 1.09095
|
|
20 10D-1 0.11617 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 -2.00030 0.33005 0.00000
|
|
24 11D+1 0.00000 0.88885 0.00000 0.00000 -0.89251
|
|
25 11D-1 0.88885 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 0.11657 0.49961 0.00000
|
|
29 12F+1 0.00000 0.00333 0.00000 0.00000 -0.34451
|
|
30 12F-1 0.00333 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 0.00000 0.15147 -0.54429 0.00000
|
|
36 2S 0.00000 0.00000 3.73176 1.33253 0.00000
|
|
37 3S 0.00000 0.00000 1.35810 0.05173 0.00000
|
|
38 4PX 0.00000 -0.09988 0.00000 0.00000 -0.10825
|
|
39 4PY -0.09988 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 -0.11166 -0.20153 0.00000
|
|
41 5PX 0.00000 1.29584 0.00000 0.00000 -0.09258
|
|
42 5PY 1.29584 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00000 0.00000 3.21426 0.86700 0.00000
|
|
44 6D 0 0.00000 0.00000 0.15296 -0.03907 0.00000
|
|
45 6D+1 0.00000 0.01815 0.00000 0.00000 -0.15864
|
|
46 6D-1 0.01815 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.19595 2.23664 2.23664 2.33950 2.33950
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.00672 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 0.06524 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 -0.00039 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 0.01536 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 1.09095 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 1.23446 0.00000 -0.04152 0.00000
|
|
22 10D-2 0.00000 0.00000 1.23446 0.00000 -0.04152
|
|
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 -0.89251 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.86438 0.00000 0.06466 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.86438 0.00000 0.06466
|
|
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 -0.34451 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.01859 0.00000 0.94303 0.00000
|
|
32 12F-2 0.00000 0.00000 0.01859 0.00000 0.94303
|
|
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 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY -0.10825 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY -0.09258 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 -0.15864 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 -0.02378 0.00000 -0.19921 0.00000
|
|
48 6D-2 0.00000 0.00000 -0.02378 0.00000 -0.19921
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 2.40818 2.40818 2.43490 2.54433 2.54433
|
|
1 1 Cl 1S 0.00000 0.00000 -0.00590 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02862 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.11222 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.17259 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.94915 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.55392 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.55392
|
|
8 6PZ 0.00000 0.00000 -0.18814 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 1.70645 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.70645
|
|
11 7PZ 0.00000 0.00000 0.56498 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.67222 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.67222
|
|
14 8PZ 0.00000 0.00000 0.49782 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.69992 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.69992
|
|
17 9PZ 0.00000 0.00000 1.27203 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.85398 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.27916 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.27916
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.65980 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.29656 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.29656
|
|
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 0.60119 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 -0.45688 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.45688
|
|
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 1.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00000 0.00000 -0.77858 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 3.23027 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.18977 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 -0.03175 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 -0.03175
|
|
40 4PZ 0.00000 0.00000 0.11865 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.22393 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.22393
|
|
43 5PZ 0.00000 0.00000 1.09522 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 0.09043 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 -0.03781 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03781
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.59872 2.59872 2.74138 3.20806 3.57462
|
|
1 1 Cl 1S 0.00000 0.00000 -0.02498 -0.01741 0.00000
|
|
2 2S 0.00000 0.00000 0.12610 0.31740 0.00000
|
|
3 3S 0.00000 0.00000 -0.27706 0.10561 0.00000
|
|
4 4S 0.00000 0.00000 -0.14937 -0.30152 0.00000
|
|
5 5S 0.00000 0.00000 -1.98328 -3.05682 0.00000
|
|
6 6PX 0.31539 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.31539 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.50848 0.42581 0.00000
|
|
9 7PX 1.00022 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 1.00022 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 3.32031 3.42506 0.00000
|
|
12 8PX -0.95637 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.95637 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.63063 -1.44234 0.00000
|
|
15 9PX -0.15955 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.15955 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.24939 0.70326 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00127 0.22061 0.00000
|
|
19 10D+1 0.55205 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.55205 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.07071
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.18355 -1.84773 0.00000
|
|
24 11D+1 -0.64934 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.64934 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.18061
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.03177 1.05247 0.00000
|
|
29 12F+1 0.78309 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.78309 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.38458
|
|
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 0.00000 -1.10845 0.60462 0.00000
|
|
36 2S 0.00000 0.00000 3.91878 2.99260 0.00000
|
|
37 3S 0.00000 0.00000 -0.09548 0.87117 0.00000
|
|
38 4PX 0.14711 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.14711 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 0.11918 -0.17823 0.00000
|
|
41 5PX -0.62320 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 -0.62320 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00000 0.00000 1.76830 2.29030 0.00000
|
|
44 6D 0 0.00000 0.00000 0.10153 0.46935 0.00000
|
|
45 6D+1 0.09088 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.09088 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 1.00814
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 3.57462 3.94881 3.94881 4.30429 4.39414
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -1.42037 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.77346 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.88193 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.72835 0.00000
|
|
6 6PX 0.00000 0.00000 -0.02945 0.00000 -0.05216
|
|
7 6PY 0.00000 -0.02945 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.06000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.08151 0.00000 -0.64608
|
|
10 7PY 0.00000 -0.08151 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.10010 0.00000
|
|
12 8PX 0.00000 0.00000 0.10730 0.00000 0.25979
|
|
13 8PY 0.00000 0.10730 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.03703 0.00000
|
|
15 9PX 0.00000 0.00000 0.19804 0.00000 -0.02671
|
|
16 9PY 0.00000 0.19804 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.05339 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.23976 0.00000
|
|
19 10D+1 0.00000 0.00000 0.06182 0.00000 0.11237
|
|
20 10D-1 0.00000 0.06182 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.07071 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.17267 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.15251 0.00000 0.63192
|
|
25 11D-1 0.00000 -0.15251 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.18061 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 -0.46089 0.00000
|
|
29 12F+1 0.00000 0.00000 -0.18038 0.00000 -0.77889
|
|
30 12F-1 0.00000 -0.18038 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.38458 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 0.00000 0.00000 -0.26445 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 -0.07985 0.00000
|
|
37 3S 0.00000 0.00000 0.00000 0.04309 0.00000
|
|
38 4PX 0.00000 0.00000 1.28991 0.00000 -0.01964
|
|
39 4PY 0.00000 1.28991 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 0.00000 -1.16176 0.00000
|
|
41 5PX 0.00000 0.00000 -0.81853 0.00000 0.74972
|
|
42 5PY 0.00000 -0.81853 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00000 0.00000 0.00000 0.68396 0.00000
|
|
44 6D 0 0.00000 0.00000 0.00000 -0.15058 0.00000
|
|
45 6D+1 0.00000 0.00000 -0.06588 0.00000 1.27407
|
|
46 6D-1 0.00000 -0.06588 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 1.00814 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48
|
|
V V V
|
|
Eigenvalues -- 4.39414 4.72951 6.25195
|
|
1 1 Cl 1S 0.00000 -0.02249 -0.08302
|
|
2 2S 0.00000 0.81540 -2.63911
|
|
3 3S 0.00000 0.48036 -4.63660
|
|
4 4S 0.00000 -1.30488 3.73036
|
|
5 5S 0.00000 -1.47622 -1.49688
|
|
6 6PX 0.00000 0.00000 0.00000
|
|
7 6PY -0.05216 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.15020 0.17502
|
|
9 7PX 0.00000 0.00000 0.00000
|
|
10 7PY -0.64608 0.00000 0.00000
|
|
11 7PZ 0.00000 0.65823 4.34378
|
|
12 8PX 0.00000 0.00000 0.00000
|
|
13 8PY 0.25979 0.00000 0.00000
|
|
14 8PZ 0.00000 0.57831 -0.78786
|
|
15 9PX 0.00000 0.00000 0.00000
|
|
16 9PY -0.02671 0.00000 0.00000
|
|
17 9PZ 0.00000 0.45147 0.60524
|
|
18 10D 0 0.00000 -0.43215 -0.51773
|
|
19 10D+1 0.00000 0.00000 0.00000
|
|
20 10D-1 0.11237 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.16734 -2.05692
|
|
24 11D+1 0.00000 0.00000 0.00000
|
|
25 11D-1 0.63192 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 -0.13893 0.97025
|
|
29 12F+1 0.00000 0.00000 0.00000
|
|
30 12F-1 -0.77889 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00000 -0.60000 -0.29209
|
|
36 2S 0.00000 1.61876 5.39509
|
|
37 3S 0.00000 0.50509 0.03161
|
|
38 4PX 0.00000 0.00000 0.00000
|
|
39 4PY -0.01964 0.00000 0.00000
|
|
40 4PZ 0.00000 -0.58318 0.75901
|
|
41 5PX 0.00000 0.00000 0.00000
|
|
42 5PY 0.74972 0.00000 0.00000
|
|
43 5PZ 0.00000 1.60472 3.13356
|
|
44 6D 0 0.00000 1.10824 1.28906
|
|
45 6D+1 0.00000 0.00000 0.00000
|
|
46 6D-1 1.27407 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08506
|
|
2 2S -0.29895 1.05336
|
|
3 3S 0.05227 -0.19317 0.36080
|
|
4 4S -0.01697 0.05615 0.04165 0.01137
|
|
5 5S 0.03234 -0.12104 0.23911 0.02922 0.17303
|
|
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 -0.00275 0.01196 -0.01929 -0.00567 -0.03733
|
|
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 0.00548 -0.02264 0.04466 0.00877 0.07863
|
|
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 0.00317 -0.01235 0.02178 0.00408 0.03874
|
|
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 0.00373 -0.01464 0.02773 0.00470 0.03915
|
|
18 10D 0 0.00008 -0.00014 0.00154 -0.00014 -0.00419
|
|
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 0.00010 -0.00001 -0.00106 -0.00050 -0.00528
|
|
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 -0.00025 0.00083 -0.00169 -0.00009 0.00042
|
|
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 0.00313 -0.01089 0.02199 0.00115 -0.00593
|
|
36 2S 0.00150 -0.00462 0.01105 -0.00114 -0.02808
|
|
37 3S -0.00062 0.00271 -0.00592 -0.00135 -0.01276
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00057 -0.00207 0.00410 0.00035 0.00082
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00058 -0.00225 0.00502 0.00036 -0.00023
|
|
44 6D 0 0.00019 -0.00068 0.00099 0.00006 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.01353
|
|
7 6PY 0.00000 1.01353
|
|
8 6PZ 0.00000 0.00000 0.99113
|
|
9 7PX -0.14447 0.00000 0.00000 0.29453
|
|
10 7PY 0.00000 -0.14447 0.00000 0.00000 0.29453
|
|
11 7PZ 0.00000 0.00000 -0.09608 0.00000 0.00000
|
|
12 8PX -0.00992 0.00000 0.00000 0.13865 0.00000
|
|
13 8PY 0.00000 -0.00992 0.00000 0.00000 0.13865
|
|
14 8PZ 0.00000 0.00000 0.01485 0.00000 0.00000
|
|
15 9PX -0.09033 0.00000 0.00000 0.19402 0.00000
|
|
16 9PY 0.00000 -0.09033 0.00000 0.00000 0.19402
|
|
17 9PZ 0.00000 0.00000 -0.03672 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00823 0.00000 0.00000
|
|
19 10D+1 0.00087 0.00000 0.00000 -0.00292 0.00000
|
|
20 10D-1 0.00000 0.00087 0.00000 0.00000 -0.00292
|
|
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 0.00934 0.00000 0.00000
|
|
24 11D+1 0.00315 0.00000 0.00000 -0.00604 0.00000
|
|
25 11D-1 0.00000 0.00315 0.00000 0.00000 -0.00604
|
|
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 -0.00250 0.00000 0.00000
|
|
29 12F+1 -0.00141 0.00000 0.00000 0.00323 0.00000
|
|
30 12F-1 0.00000 -0.00141 0.00000 0.00000 0.00323
|
|
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 0.00000 0.03454 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.05939 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.01609 0.00000 0.00000
|
|
38 4PX -0.00142 0.00000 0.00000 0.00309 0.00000
|
|
39 4PY 0.00000 -0.00142 0.00000 0.00000 0.00309
|
|
40 4PZ 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
41 5PX -0.00622 0.00000 0.00000 0.01337 0.00000
|
|
42 5PY 0.00000 -0.00622 0.00000 0.00000 0.01337
|
|
43 5PZ 0.00000 0.00000 0.00462 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 0.00149 0.00000 0.00000
|
|
45 6D+1 -0.00091 0.00000 0.00000 0.00182 0.00000
|
|
46 6D-1 0.00000 -0.00091 0.00000 0.00000 0.00182
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.17121
|
|
12 8PX 0.00000 0.06885
|
|
13 8PY 0.00000 0.00000 0.06885
|
|
14 8PZ 0.08415 0.00000 0.00000 0.04547
|
|
15 9PX 0.00000 0.09163 0.00000 0.00000 0.12784
|
|
16 9PY 0.00000 0.00000 0.09163 0.00000 0.00000
|
|
17 9PZ 0.07359 0.00000 0.00000 0.03646 0.00000
|
|
18 10D 0 -0.01743 0.00000 0.00000 -0.00868 0.00000
|
|
19 10D+1 0.00000 -0.00141 0.00000 0.00000 -0.00193
|
|
20 10D-1 0.00000 0.00000 -0.00141 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 -0.01560 0.00000 0.00000 -0.00763 0.00000
|
|
24 11D+1 0.00000 -0.00283 0.00000 0.00000 -0.00398
|
|
25 11D-1 0.00000 0.00000 -0.00283 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 0.00499 0.00000 0.00000 0.00248 0.00000
|
|
29 12F+1 0.00000 0.00153 0.00000 0.00000 0.00213
|
|
30 12F-1 0.00000 0.00000 0.00153 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 -0.06656 0.00000 0.00000 -0.03297 0.00000
|
|
36 2S -0.11823 0.00000 0.00000 -0.05864 0.00000
|
|
37 3S -0.03056 0.00000 0.00000 -0.01510 0.00000
|
|
38 4PX 0.00000 0.00146 0.00000 0.00000 0.00203
|
|
39 4PY 0.00000 0.00000 0.00146 0.00000 0.00000
|
|
40 4PZ -0.00590 0.00000 0.00000 -0.00291 0.00000
|
|
41 5PX 0.00000 0.00632 0.00000 0.00000 0.00881
|
|
42 5PY 0.00000 0.00000 0.00632 0.00000 0.00000
|
|
43 5PZ -0.01139 0.00000 0.00000 -0.00573 0.00000
|
|
44 6D 0 -0.00208 0.00000 0.00000 -0.00101 0.00000
|
|
45 6D+1 0.00000 0.00086 0.00000 0.00000 0.00120
|
|
46 6D-1 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.12784
|
|
17 9PZ 0.00000 0.03186
|
|
18 10D 0 0.00000 -0.00735 0.00188
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00003
|
|
20 10D-1 -0.00193 0.00000 0.00000 0.00000 0.00003
|
|
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 -0.00663 0.00164 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
25 11D-1 -0.00398 0.00000 0.00000 0.00000 0.00006
|
|
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 0.00207 -0.00056 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
30 12F-1 0.00213 0.00000 0.00000 0.00000 -0.00003
|
|
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 -0.02766 0.00747 0.00000 0.00000
|
|
36 2S 0.00000 -0.04983 0.01278 0.00000 0.00000
|
|
37 3S 0.00000 -0.01309 0.00315 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
39 4PY 0.00203 0.00000 0.00000 0.00000 -0.00003
|
|
40 4PZ 0.00000 -0.00240 0.00070 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
42 5PY 0.00881 0.00000 0.00000 0.00000 -0.00013
|
|
43 5PZ 0.00000 -0.00471 0.00130 0.00000 0.00000
|
|
44 6D 0 0.00000 -0.00086 0.00024 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
46 6D-1 0.00120 0.00000 0.00000 0.00000 -0.00002
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00145
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00012
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
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 -0.00048 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
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 0.00000 0.00640 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.01113 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00280 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
40 4PZ 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
43 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00017
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00004
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
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 0.00000 -0.00228 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00381 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 -0.00091 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
40 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
43 5PZ 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.03033
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.05072
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.01212
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00293
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00534
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00098
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 0.08674
|
|
37 3S 0.02136 0.00547
|
|
38 4PX 0.00000 0.00000 0.00003
|
|
39 4PY 0.00000 0.00000 0.00000 0.00003
|
|
40 4PZ 0.00475 0.00109 0.00000 0.00000 0.00029
|
|
41 5PX 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
43 5PZ 0.00884 0.00208 0.00000 0.00000 0.00052
|
|
44 6D 0 0.00162 0.00038 0.00000 0.00000 0.00010
|
|
45 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PX 0.00061
|
|
42 5PY 0.00000 0.00061
|
|
43 5PZ 0.00000 0.00000 0.00094
|
|
44 6D 0 0.00000 0.00000 0.00017 0.00003
|
|
45 6D+1 0.00008 0.00000 0.00000 0.00000 0.00001
|
|
46 6D-1 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48
|
|
46 6D-1 0.00001
|
|
47 6D+2 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08506
|
|
2 2S -0.29895 1.05336
|
|
3 3S 0.05227 -0.19317 0.36080
|
|
4 4S -0.01697 0.05615 0.04165 0.01137
|
|
5 5S 0.03234 -0.12104 0.23911 0.02922 0.17303
|
|
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 -0.00275 0.01196 -0.01929 -0.00567 -0.03733
|
|
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 0.00548 -0.02264 0.04466 0.00877 0.07863
|
|
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 0.00317 -0.01235 0.02178 0.00408 0.03874
|
|
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 0.00373 -0.01464 0.02773 0.00470 0.03915
|
|
18 10D 0 0.00008 -0.00014 0.00154 -0.00014 -0.00419
|
|
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 0.00010 -0.00001 -0.00106 -0.00050 -0.00528
|
|
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 -0.00025 0.00083 -0.00169 -0.00009 0.00042
|
|
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 0.00313 -0.01089 0.02199 0.00115 -0.00593
|
|
36 2S 0.00150 -0.00462 0.01105 -0.00114 -0.02808
|
|
37 3S -0.00062 0.00271 -0.00592 -0.00135 -0.01276
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00057 -0.00207 0.00410 0.00035 0.00082
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00058 -0.00225 0.00502 0.00036 -0.00023
|
|
44 6D 0 0.00019 -0.00068 0.00099 0.00006 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.01353
|
|
7 6PY 0.00000 1.01353
|
|
8 6PZ 0.00000 0.00000 0.99113
|
|
9 7PX -0.14447 0.00000 0.00000 0.29453
|
|
10 7PY 0.00000 -0.14447 0.00000 0.00000 0.29453
|
|
11 7PZ 0.00000 0.00000 -0.09608 0.00000 0.00000
|
|
12 8PX -0.00992 0.00000 0.00000 0.13865 0.00000
|
|
13 8PY 0.00000 -0.00992 0.00000 0.00000 0.13865
|
|
14 8PZ 0.00000 0.00000 0.01485 0.00000 0.00000
|
|
15 9PX -0.09033 0.00000 0.00000 0.19402 0.00000
|
|
16 9PY 0.00000 -0.09033 0.00000 0.00000 0.19402
|
|
17 9PZ 0.00000 0.00000 -0.03672 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00823 0.00000 0.00000
|
|
19 10D+1 0.00087 0.00000 0.00000 -0.00292 0.00000
|
|
20 10D-1 0.00000 0.00087 0.00000 0.00000 -0.00292
|
|
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 0.00934 0.00000 0.00000
|
|
24 11D+1 0.00315 0.00000 0.00000 -0.00604 0.00000
|
|
25 11D-1 0.00000 0.00315 0.00000 0.00000 -0.00604
|
|
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 -0.00250 0.00000 0.00000
|
|
29 12F+1 -0.00141 0.00000 0.00000 0.00323 0.00000
|
|
30 12F-1 0.00000 -0.00141 0.00000 0.00000 0.00323
|
|
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 0.00000 0.03454 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.05939 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.01609 0.00000 0.00000
|
|
38 4PX -0.00142 0.00000 0.00000 0.00309 0.00000
|
|
39 4PY 0.00000 -0.00142 0.00000 0.00000 0.00309
|
|
40 4PZ 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
41 5PX -0.00622 0.00000 0.00000 0.01337 0.00000
|
|
42 5PY 0.00000 -0.00622 0.00000 0.00000 0.01337
|
|
43 5PZ 0.00000 0.00000 0.00462 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 0.00149 0.00000 0.00000
|
|
45 6D+1 -0.00091 0.00000 0.00000 0.00182 0.00000
|
|
46 6D-1 0.00000 -0.00091 0.00000 0.00000 0.00182
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.17121
|
|
12 8PX 0.00000 0.06885
|
|
13 8PY 0.00000 0.00000 0.06885
|
|
14 8PZ 0.08415 0.00000 0.00000 0.04547
|
|
15 9PX 0.00000 0.09163 0.00000 0.00000 0.12784
|
|
16 9PY 0.00000 0.00000 0.09163 0.00000 0.00000
|
|
17 9PZ 0.07359 0.00000 0.00000 0.03646 0.00000
|
|
18 10D 0 -0.01743 0.00000 0.00000 -0.00868 0.00000
|
|
19 10D+1 0.00000 -0.00141 0.00000 0.00000 -0.00193
|
|
20 10D-1 0.00000 0.00000 -0.00141 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 -0.01560 0.00000 0.00000 -0.00763 0.00000
|
|
24 11D+1 0.00000 -0.00283 0.00000 0.00000 -0.00398
|
|
25 11D-1 0.00000 0.00000 -0.00283 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 0.00499 0.00000 0.00000 0.00248 0.00000
|
|
29 12F+1 0.00000 0.00153 0.00000 0.00000 0.00213
|
|
30 12F-1 0.00000 0.00000 0.00153 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 -0.06656 0.00000 0.00000 -0.03297 0.00000
|
|
36 2S -0.11823 0.00000 0.00000 -0.05864 0.00000
|
|
37 3S -0.03056 0.00000 0.00000 -0.01510 0.00000
|
|
38 4PX 0.00000 0.00146 0.00000 0.00000 0.00203
|
|
39 4PY 0.00000 0.00000 0.00146 0.00000 0.00000
|
|
40 4PZ -0.00590 0.00000 0.00000 -0.00291 0.00000
|
|
41 5PX 0.00000 0.00632 0.00000 0.00000 0.00881
|
|
42 5PY 0.00000 0.00000 0.00632 0.00000 0.00000
|
|
43 5PZ -0.01139 0.00000 0.00000 -0.00573 0.00000
|
|
44 6D 0 -0.00208 0.00000 0.00000 -0.00101 0.00000
|
|
45 6D+1 0.00000 0.00086 0.00000 0.00000 0.00120
|
|
46 6D-1 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.12784
|
|
17 9PZ 0.00000 0.03186
|
|
18 10D 0 0.00000 -0.00735 0.00188
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00003
|
|
20 10D-1 -0.00193 0.00000 0.00000 0.00000 0.00003
|
|
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 -0.00663 0.00164 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
25 11D-1 -0.00398 0.00000 0.00000 0.00000 0.00006
|
|
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 0.00207 -0.00056 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
30 12F-1 0.00213 0.00000 0.00000 0.00000 -0.00003
|
|
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 -0.02766 0.00747 0.00000 0.00000
|
|
36 2S 0.00000 -0.04983 0.01278 0.00000 0.00000
|
|
37 3S 0.00000 -0.01309 0.00315 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
39 4PY 0.00203 0.00000 0.00000 0.00000 -0.00003
|
|
40 4PZ 0.00000 -0.00240 0.00070 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
42 5PY 0.00881 0.00000 0.00000 0.00000 -0.00013
|
|
43 5PZ 0.00000 -0.00471 0.00130 0.00000 0.00000
|
|
44 6D 0 0.00000 -0.00086 0.00024 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
46 6D-1 0.00120 0.00000 0.00000 0.00000 -0.00002
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00145
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00012
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
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 -0.00048 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
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 0.00000 0.00640 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.01113 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00280 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
40 4PZ 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
43 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00017
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00004
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
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 0.00000 -0.00228 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00381 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 -0.00091 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
40 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
43 5PZ 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.03033
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.05072
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.01212
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00293
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00534
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00098
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 0.08674
|
|
37 3S 0.02136 0.00547
|
|
38 4PX 0.00000 0.00000 0.00003
|
|
39 4PY 0.00000 0.00000 0.00000 0.00003
|
|
40 4PZ 0.00475 0.00109 0.00000 0.00000 0.00029
|
|
41 5PX 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
43 5PZ 0.00884 0.00208 0.00000 0.00000 0.00052
|
|
44 6D 0 0.00162 0.00038 0.00000 0.00000 0.00010
|
|
45 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PX 0.00061
|
|
42 5PY 0.00000 0.00061
|
|
43 5PZ 0.00000 0.00000 0.00094
|
|
44 6D 0 0.00000 0.00000 0.00017 0.00003
|
|
45 6D+1 0.00008 0.00000 0.00000 0.00000 0.00001
|
|
46 6D-1 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48
|
|
46 6D-1 0.00001
|
|
47 6D+2 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17012
|
|
2 2S -0.16353 2.10673
|
|
3 3S -0.00426 -0.05853 0.72160
|
|
4 4S -0.00493 0.08335 0.05756 0.02273
|
|
5 5S 0.00254 -0.06399 0.40894 0.03418 0.34607
|
|
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 -0.00010 0.00604 0.00009 -0.00252
|
|
36 2S 0.00003 -0.00067 0.00774 -0.00044 -0.02714
|
|
37 3S -0.00002 0.00058 -0.00532 -0.00070 -0.01694
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 -0.00004 0.00140 0.00005 0.00020
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00003 -0.00073 0.00480 0.00026 -0.00018
|
|
44 6D 0 0.00000 -0.00008 0.00034 0.00002 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 2.02706
|
|
7 6PY 0.00000 2.02706
|
|
8 6PZ 0.00000 0.00000 1.98227
|
|
9 7PX -0.04483 0.00000 0.00000 0.58906
|
|
10 7PY 0.00000 -0.04483 0.00000 0.00000 0.58906
|
|
11 7PZ 0.00000 0.00000 -0.02982 0.00000 0.00000
|
|
12 8PX -0.00905 0.00000 0.00000 0.20498 0.00000
|
|
13 8PY 0.00000 -0.00905 0.00000 0.00000 0.20498
|
|
14 8PZ 0.00000 0.00000 0.01355 0.00000 0.00000
|
|
15 9PX -0.01024 0.00000 0.00000 0.27501 0.00000
|
|
16 9PY 0.00000 -0.01024 0.00000 0.00000 0.27501
|
|
17 9PZ 0.00000 0.00000 -0.00416 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 0.00000 -0.00041 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00445 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 -0.00060 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00064
|
|
40 4PZ 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
41 5PX -0.00030 0.00000 0.00000 0.00863 0.00000
|
|
42 5PY 0.00000 -0.00030 0.00000 0.00000 0.00863
|
|
43 5PZ 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
45 6D+1 -0.00003 0.00000 0.00000 0.00068 0.00000
|
|
46 6D-1 0.00000 -0.00003 0.00000 0.00000 0.00068
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.34242
|
|
12 8PX 0.00000 0.13769
|
|
13 8PY 0.00000 0.00000 0.13769
|
|
14 8PZ 0.12441 0.00000 0.00000 0.09095
|
|
15 9PX 0.00000 0.05842 0.00000 0.00000 0.25568
|
|
16 9PY 0.00000 0.00000 0.05842 0.00000 0.00000
|
|
17 9PZ 0.10430 0.00000 0.00000 0.02325 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 0.04127 0.00000 0.00000 0.00620 0.00000
|
|
36 2S 0.11565 0.00000 0.00000 0.02575 0.00000
|
|
37 3S 0.01786 0.00000 0.00000 0.00341 0.00000
|
|
38 4PX 0.00000 0.00009 0.00000 0.00000 0.00047
|
|
39 4PY 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
40 4PZ 0.00311 0.00000 0.00000 0.00103 0.00000
|
|
41 5PX 0.00000 0.00182 0.00000 0.00000 0.00696
|
|
42 5PY 0.00000 0.00000 0.00182 0.00000 0.00000
|
|
43 5PZ 0.00928 0.00000 0.00000 0.00381 0.00000
|
|
44 6D 0 0.00058 0.00000 0.00000 0.00055 0.00000
|
|
45 6D+1 0.00000 0.00020 0.00000 0.00000 0.00020
|
|
46 6D-1 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.25568
|
|
17 9PZ 0.00000 0.06372
|
|
18 10D 0 0.00000 0.00000 0.00377
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00006
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
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 0.00196 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
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 0.01896 0.00208 0.00000 0.00000
|
|
36 2S 0.00000 0.06190 0.00373 0.00000 0.00000
|
|
37 3S 0.00000 0.01427 0.00018 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00047 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00022 0.00033 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
42 5PY 0.00696 0.00000 0.00000 0.00000 0.00005
|
|
43 5PZ 0.00000 0.00055 0.00038 0.00000 0.00000
|
|
44 6D 0 0.00000 -0.00005 0.00012 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
46 6D-1 0.00020 0.00000 0.00000 0.00000 0.00001
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00290
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00025
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
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 0.00000 0.00543 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00919 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00067 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
40 4PZ 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
43 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00034
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00007
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
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 0.00000 0.00132 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00101 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
40 4PZ 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.06066
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.07164
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00905
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 0.17347
|
|
37 3S 0.03370 0.01094
|
|
38 4PX 0.00000 0.00000 0.00006
|
|
39 4PY 0.00000 0.00000 0.00000 0.00006
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
41 5PX 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00064
|
|
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 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PX 0.00121
|
|
42 5PY 0.00000 0.00121
|
|
43 5PZ 0.00000 0.00000 0.00189
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00006
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48
|
|
46 6D-1 0.00002
|
|
47 6D+2 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.90299 0.95150 0.95150 0.00000
|
|
3 3S 1.14031 0.57015 0.57015 0.00000
|
|
4 4S 0.19218 0.09609 0.09609 0.00000
|
|
5 5S 0.68114 0.34057 0.34057 0.00000
|
|
6 6PX 1.96262 0.98131 0.98131 0.00000
|
|
7 6PY 1.96262 0.98131 0.98131 0.00000
|
|
8 6PZ 1.95541 0.97771 0.97771 0.00000
|
|
9 7PX 1.03417 0.51709 0.51709 0.00000
|
|
10 7PY 1.03417 0.51709 0.51709 0.00000
|
|
11 7PZ 0.72908 0.36454 0.36454 0.00000
|
|
12 8PX 0.39415 0.19707 0.19707 0.00000
|
|
13 8PY 0.39415 0.19707 0.19707 0.00000
|
|
14 8PZ 0.29290 0.14645 0.14645 0.00000
|
|
15 9PX 0.58651 0.29326 0.29326 0.00000
|
|
16 9PY 0.58651 0.29326 0.29326 0.00000
|
|
17 9PZ 0.28295 0.14147 0.14147 0.00000
|
|
18 10D 0 0.01254 0.00627 0.00627 0.00000
|
|
19 10D+1 0.00019 0.00010 0.00010 0.00000
|
|
20 10D-1 0.00019 0.00010 0.00010 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.02047 0.01023 0.01023 0.00000
|
|
24 11D+1 0.00065 0.00033 0.00033 0.00000
|
|
25 11D-1 0.00065 0.00033 0.00033 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00283 0.00141 0.00141 0.00000
|
|
29 12F+1 0.00018 0.00009 0.00009 0.00000
|
|
30 12F-1 0.00018 0.00009 0.00009 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.21972 0.10986 0.10986 0.00000
|
|
36 2S 0.47112 0.23556 0.23556 0.00000
|
|
37 3S 0.06711 0.03355 0.03355 0.00000
|
|
38 4PX 0.00148 0.00074 0.00074 0.00000
|
|
39 4PY 0.00148 0.00074 0.00074 0.00000
|
|
40 4PZ 0.00777 0.00388 0.00388 0.00000
|
|
41 5PX 0.01891 0.00946 0.00946 0.00000
|
|
42 5PY 0.01891 0.00946 0.00946 0.00000
|
|
43 5PZ 0.02013 0.01006 0.01006 0.00000
|
|
44 6D 0 0.00139 0.00069 0.00069 0.00000
|
|
45 6D+1 0.00112 0.00056 0.00056 0.00000
|
|
46 6D-1 0.00112 0.00056 0.00056 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Cl 16.820435 0.349294
|
|
2 H 0.349294 0.480977
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl -0.169729 0.000000
|
|
2 H 0.169729 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 34.0008
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.2783 Tot= 1.2783
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -13.9806 YY= -13.9806 ZZ= -10.2958
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.2283 YY= -1.2283 ZZ= 2.4565
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8280 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1785 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1785 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -15.8335 YYYY= -15.8335 ZZZZ= -13.3346 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.2778 XXZZ= -5.6657 YYZZ= -5.6657
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.008023744446D+00 E-N=-1.109892258116D+03 KE= 4.600984695133D+02
|
|
Symmetry A1 KE= 3.685826324360D+02
|
|
Symmetry A2 KE=-7.227976077913D-51
|
|
Symmetry B1 KE= 4.575791853864D+01
|
|
Symmetry B2 KE= 4.575791853864D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.846327 137.134496
|
|
2 O -10.572113 21.788671
|
|
3 O -8.039184 20.618986
|
|
4 O -8.037035 20.657824
|
|
5 O -8.037035 20.657824
|
|
6 O -1.113920 2.806258
|
|
7 O -0.621832 1.942904
|
|
8 O -0.475183 2.221135
|
|
9 O -0.475183 2.221135
|
|
10 V 0.123070 0.839388
|
|
11 V 0.328660 0.868037
|
|
12 V 0.490753 1.421116
|
|
13 V 0.490753 1.421116
|
|
14 V 0.496389 1.699347
|
|
15 V 0.565683 1.209374
|
|
16 V 0.565683 1.209374
|
|
17 V 0.658516 1.375111
|
|
18 V 0.658516 1.375111
|
|
19 V 0.724832 2.371065
|
|
20 V 0.946716 1.721249
|
|
21 V 1.073574 1.482519
|
|
22 V 1.073574 1.482519
|
|
23 V 1.491164 2.604461
|
|
24 V 2.158430 3.625486
|
|
25 V 2.195954 3.839376
|
|
26 V 2.195954 3.839376
|
|
27 V 2.236642 4.176370
|
|
28 V 2.236642 4.176370
|
|
29 V 2.339499 3.095143
|
|
30 V 2.339499 3.095143
|
|
31 V 2.408178 3.177000
|
|
32 V 2.408178 3.177000
|
|
33 V 2.434900 4.555573
|
|
34 V 2.544334 7.363088
|
|
35 V 2.544334 7.363088
|
|
36 V 2.598724 4.873444
|
|
37 V 2.598724 4.873444
|
|
38 V 2.741384 6.490098
|
|
39 V 3.208060 6.080663
|
|
40 V 3.574620 3.965820
|
|
41 V 3.574620 3.965820
|
|
42 V 3.948811 4.630136
|
|
43 V 3.948811 4.630136
|
|
44 V 4.304288 8.124795
|
|
45 V 4.394142 4.940495
|
|
46 V 4.394142 4.940495
|
|
47 V 4.729506 7.486402
|
|
48 V 6.251951 11.303824
|
|
Total kinetic energy from orbitals= 4.600984695133D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
2 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
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
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 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 03:45:48 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1H1\LOOS\27-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ver
|
|
sion=ES64L-G09RevD.01\State=1-SG\HF=-460.1066813\MP2=-460.309385\MP3=-
|
|
460.3298789\PUHF=-460.1066813\PMP2-0=-460.309385\MP4SDQ=-460.329833\CC
|
|
SD=-460.3295201\CCSD(T)=-460.3371919\RMSD=6.206e-09\PG=C*V [C*(H1Cl1)]
|
|
\\@
|
|
|
|
|
|
ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS
|
|
TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD
|
|
BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE,
|
|
UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN
|
|
Job cpu time: 0 days 0 hours 0 minutes 28.5 seconds.
|
|
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 03:45:48 2019.
|