2270 lines
140 KiB
Plaintext
2270 lines
140 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CS.inp
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Output=CS.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7171.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7172.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ 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=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 15:26:20 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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C
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S 1 CS
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Variables:
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CS 1.54093
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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= 12 32
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AtmWgt= 12.0000000 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 6.0000000 16.0000000
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Leave Link 101 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.540932
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---------------------------------------------------------------------
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Stoichiometry CS
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Framework group C*V[C*(CS)]
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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 6 0 0.000000 0.000000 -1.120678
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2 16 0 0.000000 0.000000 0.420254
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529
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Leave Link 202 at Fri Apr 5 15:26:20 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: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 78 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.117774379459
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459
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0.1510000000D+00 0.1000000000D+01
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Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.794165392297
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.794165392297
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.794165392297
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.794165392297
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0.1570000000D+00 0.1000000000D+01
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Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.794165392297
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0.5070000000D-01 0.1000000000D+01
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Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.794165392297
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.794165392297
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.794165392297
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0.1407000000D+00 0.1000000000D+01
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Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.794165392297
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0.3990000000D-01 0.1000000000D+01
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Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.794165392297
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0.4790000000D+00 0.1000000000D+01
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Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.794165392297
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0.1520000000D+00 0.1000000000D+01
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There are 28 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 11 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 24 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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50 basis functions, 124 primitive gaussians, 54 cartesian basis functions
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11 alpha electrons 11 beta electrons
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nuclear repulsion energy 32.9677148309 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 Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.1
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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= 50 RedAO= T EigKep= 1.01D-03 NBF= 24 4 11 11
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
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Leave Link 302 at Fri Apr 5 15:26:20 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 Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -434.938478876014
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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) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
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(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI)
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(PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI)
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(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 Fri Apr 5 15:26:21 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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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=1703086.
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IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585
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LenX= 33088585 LenY= 33085228
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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= 1275 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= -435.220798987527
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DIIS: error= 4.02D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -435.220798987527 IErMin= 1 ErrMin= 4.02D-02
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ErrMax= 4.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
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IDIUse=3 WtCom= 5.98D-01 WtEn= 4.02D-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= 0.418 Goal= None Shift= 0.000
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GapD= 0.418 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.04D-02 MaxDP=1.04D-01 OVMax= 2.32D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -435.257737772909 Delta-E= -0.036938785382 Rises=F Damp=F
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DIIS: error= 3.52D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -435.257737772909 IErMin= 2 ErrMin= 3.52D-02
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ErrMax= 3.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-02 BMatP= 1.23D-01
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IDIUse=3 WtCom= 6.48D-01 WtEn= 3.52D-01
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Coeff-Com: 0.402D+00 0.598D+00
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Coeff-En: 0.381D+00 0.619D+00
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Coeff: 0.394D+00 0.606D+00
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Gap= 0.510 Goal= None Shift= 0.000
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RMSDP=5.44D-03 MaxDP=6.45D-02 DE=-3.69D-02 OVMax= 1.08D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -435.331109180288 Delta-E= -0.073371407378 Rises=F Damp=F
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DIIS: error= 6.34D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -435.331109180288 IErMin= 3 ErrMin= 6.34D-03
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ErrMax= 6.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 6.35D-02
|
|
IDIUse=3 WtCom= 9.37D-01 WtEn= 6.34D-02
|
|
Coeff-Com: -0.568D-01 0.552D-01 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.532D-01 0.517D-01 0.100D+01
|
|
Gap= 0.512 Goal= None Shift= 0.000
|
|
RMSDP=9.12D-04 MaxDP=1.12D-02 DE=-7.34D-02 OVMax= 2.71D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -435.333604293583 Delta-E= -0.002495113295 Rises=F Damp=F
|
|
DIIS: error= 1.60D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -435.333604293583 IErMin= 4 ErrMin= 1.60D-03
|
|
ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.28D-03
|
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02
|
|
Coeff-Com: 0.154D-01-0.767D-01-0.371D+00 0.143D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.151D-01-0.754D-01-0.365D+00 0.143D+01
|
|
Gap= 0.511 Goal= None Shift= 0.000
|
|
RMSDP=5.90D-04 MaxDP=7.93D-03 DE=-2.50D-03 OVMax= 1.06D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -435.333900689887 Delta-E= -0.000296396304 Rises=F Damp=F
|
|
DIIS: error= 5.24D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -435.333900689887 IErMin= 5 ErrMin= 5.24D-04
|
|
ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 1.30D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03
|
|
Coeff-Com: -0.261D-02 0.127D-01 0.693D-01-0.444D+00 0.136D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.259D-02 0.126D-01 0.689D-01-0.442D+00 0.136D+01
|
|
Gap= 0.511 Goal= None Shift= 0.000
|
|
RMSDP=1.96D-04 MaxDP=2.30D-03 DE=-2.96D-04 OVMax= 2.90D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -435.333919681393 Delta-E= -0.000018991506 Rises=F Damp=F
|
|
DIIS: error= 1.06D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -435.333919681393 IErMin= 6 ErrMin= 1.06D-04
|
|
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 6.07D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
|
|
Coeff-Com: -0.735D-03 0.547D-02 0.253D-01-0.798D-01-0.149D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.735D-03 0.547D-02 0.253D-01-0.797D-01-0.149D+00 0.120D+01
|
|
Gap= 0.511 Goal= None Shift= 0.000
|
|
RMSDP=5.04D-05 MaxDP=5.36D-04 DE=-1.90D-05 OVMax= 6.57D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -435.333920839531 Delta-E= -0.000001158138 Rises=F Damp=F
|
|
DIIS: error= 3.58D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -435.333920839531 IErMin= 7 ErrMin= 3.58D-05
|
|
ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 3.14D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00
|
|
Coeff-Com: 0.119D+01
|
|
Coeff: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00
|
|
Coeff: 0.119D+01
|
|
Gap= 0.511 Goal= None Shift= 0.000
|
|
RMSDP=9.20D-06 MaxDP=1.24D-04 DE=-1.16D-06 OVMax= 1.70D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -435.333920892757 Delta-E= -0.000000053226 Rises=F Damp=F
|
|
DIIS: error= 6.27D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -435.333920892757 IErMin= 8 ErrMin= 6.27D-06
|
|
ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 1.42D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02
|
|
Coeff-Com: -0.238D+00 0.123D+01
|
|
Coeff: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02
|
|
Coeff: -0.238D+00 0.123D+01
|
|
Gap= 0.511 Goal= None Shift= 0.000
|
|
RMSDP=1.29D-06 MaxDP=1.44D-05 DE=-5.32D-08 OVMax= 2.91D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -435.333920894027 Delta-E= -0.000000001270 Rises=F Damp=F
|
|
DIIS: error= 2.41D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -435.333920894027 IErMin= 9 ErrMin= 2.41D-07
|
|
ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 5.54D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02
|
|
Coeff-Com: 0.206D-01-0.184D+00 0.116D+01
|
|
Coeff: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02
|
|
Coeff: 0.206D-01-0.184D+00 0.116D+01
|
|
Gap= 0.511 Goal= None Shift= 0.000
|
|
RMSDP=1.11D-07 MaxDP=1.53D-06 DE=-1.27D-09 OVMax= 2.15D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -435.333920894035 Delta-E= -0.000000000008 Rises=F Damp=F
|
|
DIIS: error= 5.57D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -435.333920894035 IErMin=10 ErrMin= 5.57D-08
|
|
ErrMax= 5.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 3.67D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03
|
|
Coeff-Com: 0.136D-02 0.689D-02-0.197D+00 0.119D+01
|
|
Coeff: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03
|
|
Coeff: 0.136D-02 0.689D-02-0.197D+00 0.119D+01
|
|
Gap= 0.511 Goal= None Shift= 0.000
|
|
RMSDP=2.21D-08 MaxDP=4.70D-07 DE=-7.50D-12 OVMax= 3.33D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -435.333920894035 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.85D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -435.333920894035 IErMin=11 ErrMin= 8.85D-09
|
|
ErrMax= 8.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 8.76D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04
|
|
Coeff-Com: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01
|
|
Coeff: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04
|
|
Coeff: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01
|
|
Gap= 0.511 Goal= None Shift= 0.000
|
|
RMSDP=3.86D-09 MaxDP=7.70D-08 DE=-1.14D-13 OVMax= 4.45D-08
|
|
|
|
SCF Done: E(ROHF) = -435.333920894 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.39D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.352466853670D+02 PE=-1.100519924754D+03 EE= 1.969716036619D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 15:26:21 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+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 7.09D-06
|
|
Largest core mixing into a valence orbital is 5.58D-06
|
|
Largest valence mixing into a core orbital is 7.09D-06
|
|
Largest core mixing into a valence orbital is 5.58D-06
|
|
Range of M.O.s used for correlation: 2 50
|
|
NBasis= 50 NAE= 11 NBE= 11 NFC= 1 NFV= 0
|
|
NROrb= 49 NOA= 10 NOB= 10 NVA= 39 NVB= 39
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.14128085D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.14128085D+02
|
|
|
|
Singles contribution to E2= -0.1145678162D-15
|
|
Leave Link 801 at Fri Apr 5 15:26:22 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 10 LenV= 33323113
|
|
LASXX= 129815 LTotXX= 129815 LenRXX= 129815
|
|
LTotAB= 146754 MaxLAS= 727650 LenRXY= 727650
|
|
NonZer= 767340 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2430329
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 10.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 10 LenV= 33323113
|
|
LASXX= 129815 LTotXX= 129815 LenRXX= 727650
|
|
LTotAB= 92105 MaxLAS= 727650 LenRXY= 92105
|
|
NonZer= 767340 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2392619
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 10.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1780667121D-01 E2= -0.3460791848D-01
|
|
alpha-beta T2 = 0.9670701407D-01 E2= -0.1947792655D+00
|
|
beta-beta T2 = 0.1780667121D-01 E2= -0.3460791848D-01
|
|
ANorm= 0.1064105425D+01
|
|
E2 = -0.2639951024D+00 EUMP2 = -0.43559791599647D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.43533392089D+03 E(PMP2)= -0.43559791600D+03
|
|
Leave Link 804 at Fri Apr 5 15:26:23 2019, MaxMem= 33554432 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 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=1639108.
|
|
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= 1275 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= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
MP4(R+Q)= 0.18449262D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.2754545D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2556014190
|
|
E3= -0.97799388D-02 EROMP3= -0.43560769594D+03
|
|
E4(SDQ)= -0.74687909D-02 ROMP4(SDQ)= -0.43561516473D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.25532578 E(Corr)= -435.58924667
|
|
NORM(A)= 0.10594401D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 4.4497777D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2578921870
|
|
DE(Corr)= -0.26454345 E(CORR)= -435.59846435 Delta=-9.22D-03
|
|
NORM(A)= 0.10603715D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 3.4581645D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2682921407
|
|
DE(Corr)= -0.26766982 E(CORR)= -435.60159071 Delta=-3.13D-03
|
|
NORM(A)= 0.10671807D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 2.1177232D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2806051326
|
|
DE(Corr)= -0.27201501 E(CORR)= -435.60593590 Delta=-4.35D-03
|
|
NORM(A)= 0.10818483D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 3.4979245D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2796700826
|
|
DE(Corr)= -0.28034246 E(CORR)= -435.61426335 Delta=-8.33D-03
|
|
NORM(A)= 0.10810808D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 7.0120861D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2796301690
|
|
DE(Corr)= -0.27958762 E(CORR)= -435.61350851 Delta= 7.55D-04
|
|
NORM(A)= 0.10813324D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 1.8296200D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2796133473
|
|
DE(Corr)= -0.27961361 E(CORR)= -435.61353450 Delta=-2.60D-05
|
|
NORM(A)= 0.10813692D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 7.5042145D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2796183982
|
|
DE(Corr)= -0.27962315 E(CORR)= -435.61354404 Delta=-9.54D-06
|
|
NORM(A)= 0.10813685D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 1.9716592D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2796168917
|
|
DE(Corr)= -0.27961538 E(CORR)= -435.61353628 Delta= 7.76D-06
|
|
NORM(A)= 0.10813701D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 7.2951791D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2796166619
|
|
DE(Corr)= -0.27961679 E(CORR)= -435.61353768 Delta=-1.41D-06
|
|
NORM(A)= 0.10813698D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 2.4293874D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2796167452
|
|
DE(Corr)= -0.27961657 E(CORR)= -435.61353746 Delta= 2.22D-07
|
|
NORM(A)= 0.10813704D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 8.2428599D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2796168501
|
|
DE(Corr)= -0.27961682 E(CORR)= -435.61353771 Delta=-2.51D-07
|
|
NORM(A)= 0.10813706D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 290
|
|
NAB= 100 NAA= 45 NBB= 45.
|
|
Norm of the A-vectors is 3.7127601D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2796168457
|
|
DE(Corr)= -0.27961682 E(CORR)= -435.61353771 Delta= 3.49D-09
|
|
NORM(A)= 0.10813707D+01
|
|
CI/CC converged in 13 iterations to DelEn= 3.49D-09 Conv= 1.00D-07 ErrA1= 3.71D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.81D-02
|
|
Time for triples= 40.71 seconds.
|
|
T4(CCSD)= -0.18038538D-01
|
|
T5(CCSD)= 0.17537530D-02
|
|
CCSD(T)= -0.43562982250D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 48.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
|
(PI)
|
|
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -92.00593 -11.36731 -9.01326 -6.69421 -6.69199
|
|
Alpha occ. eigenvalues -- -6.69199 -1.10568 -0.69480 -0.47257 -0.46364
|
|
Alpha occ. eigenvalues -- -0.46364
|
|
Alpha virt. eigenvalues -- 0.04739 0.04739 0.06535 0.11113 0.11113
|
|
Alpha virt. eigenvalues -- 0.11437 0.12792 0.16630 0.16630 0.24726
|
|
Alpha virt. eigenvalues -- 0.31948 0.33261 0.33261 0.46586 0.46586
|
|
Alpha virt. eigenvalues -- 0.50170 0.53759 0.53759 0.64794 0.64794
|
|
Alpha virt. eigenvalues -- 0.65544 0.78974 0.78974 0.83136 0.89191
|
|
Alpha virt. eigenvalues -- 0.95666 0.95666 1.10445 1.10445 1.10813
|
|
Alpha virt. eigenvalues -- 1.10813 1.13456 1.43430 1.67557 1.67557
|
|
Alpha virt. eigenvalues -- 1.85897 1.85897 1.88153 2.29799
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -92.00593 -11.36731 -9.01326 -6.69421 -6.69199
|
|
1 1 C 1S -0.00001 0.99782 -0.00066 0.00074 0.00000
|
|
2 2S -0.00016 0.01734 -0.00226 -0.00072 0.00000
|
|
3 3S 0.00143 -0.02032 0.02275 -0.00125 0.00000
|
|
4 4S 0.00011 -0.00872 -0.00206 -0.00090 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
7 5PZ -0.00003 0.00288 -0.00015 -0.00110 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
10 6PZ 0.00077 -0.01153 0.01149 -0.00019 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
13 7PZ 0.00000 -0.00240 -0.00105 -0.00017 0.00000
|
|
14 8D 0 -0.00004 0.00113 -0.00029 -0.00067 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00014 -0.00342 0.00164 0.00045 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 1.00127 -0.00009 -0.27481 -0.00049 0.00000
|
|
25 2S -0.00435 -0.00044 1.03709 0.00168 0.00000
|
|
26 3S 0.00107 -0.00170 0.04019 -0.00115 0.00000
|
|
27 4S -0.00196 0.01579 -0.03623 0.00041 0.00000
|
|
28 5S -0.00002 0.01012 0.00455 0.00139 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.99643
|
|
31 6PZ -0.00003 -0.00002 -0.00110 0.99618 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.01084
|
|
34 7PZ -0.00002 0.00023 -0.00125 0.01131 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.00095
|
|
37 8PZ 0.00092 -0.01058 0.01442 -0.00171 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
40 9PZ -0.00003 -0.00175 -0.00131 -0.00024 0.00000
|
|
41 10D 0 0.00001 -0.00073 0.00063 -0.00030 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00031 0.00264 -0.00518 0.00062 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -6.69199 -1.10568 -0.69480 -0.47257 -0.46364
|
|
1 1 C 1S 0.00000 -0.12791 0.14176 0.08941 0.00000
|
|
2 2S 0.00000 0.26930 -0.32225 -0.21001 0.00000
|
|
3 3S 0.00000 0.23236 -0.45139 -0.36128 0.00000
|
|
4 4S 0.00000 0.05982 -0.06299 -0.04621 0.00000
|
|
5 5PX 0.00005 0.00000 0.00000 0.00000 0.27690
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.18324 0.00197 0.48549 0.00000
|
|
8 6PX 0.00021 0.00000 0.00000 0.00000 0.17580
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.07400 -0.06126 0.26264 0.00000
|
|
11 7PX -0.00008 0.00000 0.00000 0.00000 0.01073
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.01036 -0.00428 0.01107 0.00000
|
|
14 8D 0 0.00000 0.03188 -0.00557 0.03358 0.00000
|
|
15 8D+1 0.00014 0.00000 0.00000 0.00000 0.04411
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01081 -0.02374 0.01672 0.00000
|
|
20 9D+1 0.00004 0.00000 0.00000 0.00000 0.02489
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.06167 0.04773 -0.00090 0.00000
|
|
25 2S 0.00000 -0.22591 -0.18399 0.01256 0.00000
|
|
26 3S 0.00000 0.39089 0.30845 0.00459 0.00000
|
|
27 4S 0.00000 0.26231 0.54326 -0.14486 0.00000
|
|
28 5S 0.00000 -0.07305 0.08328 -0.04857 0.00000
|
|
29 6PX 0.99643 0.00000 0.00000 0.00000 -0.21574
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.07773 -0.14494 0.15444 0.00000
|
|
32 7PX 0.01084 0.00000 0.00000 0.00000 0.49634
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 -0.14206 0.32159 -0.34949 0.00000
|
|
35 8PX -0.00095 0.00000 0.00000 0.00000 0.37731
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00677 0.08460 -0.19185 0.00000
|
|
38 9PX 0.00028 0.00000 0.00000 0.00000 0.01370
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.02319 -0.01484 0.00267 0.00000
|
|
41 10D 0 0.00000 0.04315 -0.03894 0.03235 0.00000
|
|
42 10D+1 0.00002 0.00000 0.00000 0.00000 -0.05425
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.01369 0.02216 -0.00132 0.00000
|
|
47 11D+1 0.00014 0.00000 0.00000 0.00000 -0.00579
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O V V V V
|
|
Eigenvalues -- -0.46364 0.04739 0.04739 0.06535 0.11113
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01875 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00495 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.83264 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 6.33510 0.00000
|
|
5 5PX 0.00000 0.00000 0.39949 0.00000 -0.05147
|
|
6 5PY 0.27690 0.39949 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.03556 0.00000
|
|
8 6PX 0.00000 0.00000 0.42123 0.00000 -0.14646
|
|
9 6PY 0.17580 0.42123 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.77076 0.00000
|
|
11 7PX 0.00000 0.00000 0.77211 0.00000 0.40423
|
|
12 7PY 0.01073 0.77211 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 2.04308 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00263 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00393 0.00000 -0.01758
|
|
16 8D-1 0.04411 0.00393 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.17516 0.00000
|
|
20 9D+1 0.00000 0.00000 0.04535 0.00000 0.02522
|
|
21 9D-1 0.02489 0.04535 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 -0.01183 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.05813 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.06400 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.74667 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -6.01924 0.00000
|
|
29 6PX 0.00000 0.00000 0.10750 0.00000 0.05828
|
|
30 6PY -0.21574 0.10750 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.01493 0.00000
|
|
32 7PX 0.00000 0.00000 -0.25481 0.00000 -0.11486
|
|
33 7PY 0.49634 -0.25481 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 -0.03559 0.00000
|
|
35 8PX 0.00000 0.00000 -0.37184 0.00000 -0.43496
|
|
36 8PY 0.37731 -0.37184 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.73226 0.00000
|
|
38 9PX 0.00000 0.00000 -0.75095 0.00000 0.87409
|
|
39 9PY 0.01370 -0.75095 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 2.58387 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.02325 0.00000
|
|
42 10D+1 0.00000 0.00000 -0.09611 0.00000 0.02270
|
|
43 10D-1 -0.05425 -0.09611 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.25853 0.00000
|
|
47 11D+1 0.00000 0.00000 -0.04340 0.00000 0.02568
|
|
48 11D-1 -0.00579 -0.04340 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.11113 0.11437 0.12792 0.16630 0.16630
|
|
1 1 C 1S 0.00000 0.05473 0.02115 0.00000 0.00000
|
|
2 2S 0.00000 -0.10828 -0.10857 0.00000 0.00000
|
|
3 3S 0.00000 -0.28749 0.35084 0.00000 0.00000
|
|
4 4S 0.00000 0.34772 2.83848 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.27072
|
|
6 5PY -0.05147 0.00000 0.00000 -0.27072 0.00000
|
|
7 5PZ 0.00000 0.06278 -0.08340 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.42325
|
|
9 6PY -0.14646 0.00000 0.00000 -0.42325 0.00000
|
|
10 6PZ 0.00000 0.53009 0.65310 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.98027
|
|
12 7PY 0.40423 0.00000 0.00000 1.98027 0.00000
|
|
13 7PZ 0.00000 -0.99573 2.22266 0.00000 0.00000
|
|
14 8D 0 0.00000 0.01529 -0.01836 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02642
|
|
16 8D-1 -0.01758 0.00000 0.00000 -0.02642 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.09006 0.33735 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.13894
|
|
21 9D-1 0.02522 0.00000 0.00000 0.13894 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 -0.00397 -0.00195 0.00000 0.00000
|
|
25 2S 0.00000 0.06981 0.04654 0.00000 0.00000
|
|
26 3S 0.00000 0.05904 0.04815 0.00000 0.00000
|
|
27 4S 0.00000 -1.02355 -1.21543 0.00000 0.00000
|
|
28 5S 0.00000 1.43974 -2.71869 0.00000 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.07695
|
|
30 6PY 0.05828 0.00000 0.00000 -0.07695 0.00000
|
|
31 6PZ 0.00000 0.03495 0.00372 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.16914
|
|
33 7PY -0.11486 0.00000 0.00000 0.16914 0.00000
|
|
34 7PZ 0.00000 -0.06344 0.00109 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.37174
|
|
36 8PY -0.43496 0.00000 0.00000 0.37174 0.00000
|
|
37 8PZ 0.00000 0.10287 0.72448 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -1.85848
|
|
39 9PY 0.87409 0.00000 0.00000 -1.85848 0.00000
|
|
40 9PZ 0.00000 0.07377 -0.61883 0.00000 0.00000
|
|
41 10D 0 0.00000 -0.04513 -0.09838 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.03458
|
|
43 10D-1 0.02270 0.00000 0.00000 0.03458 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.09534 -0.14470 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.19001
|
|
48 11D-1 0.02568 0.00000 0.00000 0.19001 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.24726 0.31948 0.33261 0.33261 0.46586
|
|
1 1 C 1S -0.01271 -0.05593 0.00000 0.00000 0.00000
|
|
2 2S 0.21431 0.10476 0.00000 0.00000 0.00000
|
|
3 3S -2.17965 0.64320 0.00000 0.00000 0.00000
|
|
4 4S -12.83116 3.03374 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11837
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.05949 0.32674 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.79592
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -2.01747 1.19050 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.06543
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -3.52459 1.21304 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.03846 0.01431 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00488
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00215 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00215 0.00000 0.00000
|
|
19 9D 0 -0.44411 0.23259 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.38068
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.33727 0.00000
|
|
23 9D-2 0.00000 0.00000 0.33727 0.00000 0.00000
|
|
24 2 S 1S -0.02584 -0.01120 0.00000 0.00000 0.00000
|
|
25 2S 0.07219 0.08946 0.00000 0.00000 0.00000
|
|
26 3S -0.22179 -0.00993 0.00000 0.00000 0.00000
|
|
27 4S 0.55520 -1.38991 0.00000 0.00000 0.00000
|
|
28 5S 14.12809 -2.86771 0.00000 0.00000 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.03722
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00863 -0.08187 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.12461
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ -0.01208 0.18164 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.12324
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ -2.36581 1.54721 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.26692
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ -3.49913 -0.13429 0.00000 0.00000 0.00000
|
|
41 10D 0 0.04319 0.16275 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.12213
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.11205 0.00000
|
|
45 10D-2 0.00000 0.00000 0.11205 0.00000 0.00000
|
|
46 11D 0 0.78277 0.45714 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.96967
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.71410 0.00000
|
|
50 11D-2 0.00000 0.00000 0.71410 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.46586 0.50170 0.53759 0.53759 0.64794
|
|
1 1 C 1S 0.00000 0.03072 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.03353 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -1.65392 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.66663 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.11837 0.00000 0.00000 0.00000 -0.43648
|
|
7 5PZ 0.00000 -0.01690 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.79592 0.00000 0.00000 0.00000 -1.53532
|
|
10 6PZ 0.00000 -1.48888 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.06543 0.00000 0.00000 0.00000 -0.97928
|
|
13 7PZ 0.00000 -1.17352 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.01849 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.00488 0.00000 0.00000 0.00000 0.03049
|
|
17 8D+2 0.00000 0.00000 -0.04086 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.04086 0.00000
|
|
19 9D 0 0.00000 -1.66114 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.38068 0.00000 0.00000 0.00000 -2.07603
|
|
22 9D+2 0.00000 0.00000 1.14747 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 1.14747 0.00000
|
|
24 2 S 1S 0.00000 -0.01967 0.00000 0.00000 0.00000
|
|
25 2S 0.00000 -0.06247 0.00000 0.00000 0.00000
|
|
26 3S 0.00000 -0.36060 0.00000 0.00000 0.00000
|
|
27 4S 0.00000 3.49621 0.00000 0.00000 0.00000
|
|
28 5S 0.00000 1.04844 0.00000 0.00000 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY 0.03722 0.00000 0.00000 0.00000 -0.05187
|
|
31 6PZ 0.00000 -0.08504 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY -0.12461 0.00000 0.00000 0.00000 0.11764
|
|
34 7PZ 0.00000 0.20954 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.12324 0.00000 0.00000 0.00000 2.08135
|
|
37 8PZ 0.00000 -1.69480 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY -0.26692 0.00000 0.00000 0.00000 0.70876
|
|
40 9PZ 0.00000 0.51069 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 -0.01002 0.00000 0.00000 0.00000
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|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.12213 0.00000 0.00000 0.00000 0.11143
|
|
44 10D+2 0.00000 0.00000 -0.04022 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 -0.04022 0.00000
|
|
46 11D 0 0.00000 0.09857 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.96967 0.00000 0.00000 0.00000 -1.91799
|
|
49 11D+2 0.00000 0.00000 -0.84686 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 -0.84686 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.64794 0.65544 0.78974 0.78974 0.83136
|
|
1 1 C 1S 0.00000 0.15033 0.00000 0.00000 0.05355
|
|
2 2S 0.00000 -0.06355 0.00000 0.00000 -0.14532
|
|
3 3S 0.00000 -9.74279 0.00000 0.00000 -1.54750
|
|
4 4S 0.00000 -10.18099 0.00000 0.00000 -2.83419
|
|
5 5PX -0.43648 0.00000 0.00000 0.45229 0.00000
|
|
6 5PY 0.00000 0.00000 0.45229 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.05822 0.00000 0.00000 0.82765
|
|
8 6PX -1.53532 0.00000 0.00000 -0.50459 0.00000
|
|
9 6PY 0.00000 0.00000 -0.50459 0.00000 0.00000
|
|
10 6PZ 0.00000 -6.83040 0.00000 0.00000 -3.13233
|
|
11 7PX -0.97928 0.00000 0.00000 -0.00721 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00721 0.00000 0.00000
|
|
13 7PZ 0.00000 -2.23926 0.00000 0.00000 -0.58435
|
|
14 8D 0 0.00000 -0.02932 0.00000 0.00000 -0.14891
|
|
15 8D+1 0.03049 0.00000 0.00000 0.10399 0.00000
|
|
16 8D-1 0.00000 0.00000 0.10399 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -1.45160 0.00000 0.00000 -0.65522
|
|
20 9D+1 -2.07603 0.00000 0.00000 -0.35521 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.35521 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.01246 0.00000 0.00000 -0.03216
|
|
25 2S 0.00000 -0.31795 0.00000 0.00000 -0.08975
|
|
26 3S 0.00000 -0.31112 0.00000 0.00000 -0.57195
|
|
27 4S 0.00000 7.81666 0.00000 0.00000 3.56493
|
|
28 5S 0.00000 11.45197 0.00000 0.00000 2.10511
|
|
29 6PX -0.05187 0.00000 0.00000 -0.27198 0.00000
|
|
30 6PY 0.00000 0.00000 -0.27198 0.00000 0.00000
|
|
31 6PZ 0.00000 0.07208 0.00000 0.00000 -0.08813
|
|
32 7PX 0.11764 0.00000 0.00000 1.14848 0.00000
|
|
33 7PY 0.00000 0.00000 1.14848 0.00000 0.00000
|
|
34 7PZ 0.00000 -0.18347 0.00000 0.00000 0.18139
|
|
35 8PX 2.08135 0.00000 0.00000 -1.03730 0.00000
|
|
36 8PY 0.00000 0.00000 -1.03730 0.00000 0.00000
|
|
37 8PZ 0.00000 -7.73517 0.00000 0.00000 -1.92303
|
|
38 9PX 0.70876 0.00000 0.00000 0.55757 0.00000
|
|
39 9PY 0.00000 0.00000 0.55757 0.00000 0.00000
|
|
40 9PZ 0.00000 -2.48233 0.00000 0.00000 -0.15602
|
|
41 10D 0 0.00000 -0.04429 0.00000 0.00000 0.49177
|
|
42 10D+1 0.11143 0.00000 0.00000 -0.09017 0.00000
|
|
43 10D-1 0.00000 0.00000 -0.09017 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 3.01678 0.00000 0.00000 -0.41706
|
|
47 11D+1 -1.91799 0.00000 0.00000 0.01269 0.00000
|
|
48 11D-1 0.00000 0.00000 0.01269 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.89191 0.95666 0.95666 1.10445 1.10445
|
|
1 1 C 1S -0.00754 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.58470 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -3.39088 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -4.45260 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.83505 0.00000 0.00000
|
|
6 5PY 0.00000 -0.83505 0.00000 0.00000 0.00000
|
|
7 5PZ -0.09718 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 3.00047 0.00000 0.00000
|
|
9 6PY 0.00000 3.00047 0.00000 0.00000 0.00000
|
|
10 6PZ -1.26529 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -0.28011 0.00000 0.00000
|
|
12 7PY 0.00000 -0.28011 0.00000 0.00000 0.00000
|
|
13 7PZ -1.33988 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.11196 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.01045 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.01045 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.13061 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.13061
|
|
19 9D 0 0.14941 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 1.60652 0.00000 0.00000
|
|
21 9D-1 0.00000 1.60652 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.08716 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.08716
|
|
24 2 S 1S 0.04796 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.07280 0.00000 0.00000 0.00000 0.00000
|
|
26 3S 0.78963 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -0.18362 0.00000 0.00000 0.00000 0.00000
|
|
28 5S 6.13466 0.00000 0.00000 0.00000 0.00000
|
|
29 6PX 0.00000 0.00000 -0.14010 0.00000 0.00000
|
|
30 6PY 0.00000 -0.14010 0.00000 0.00000 0.00000
|
|
31 6PZ -0.24906 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.65816 0.00000 0.00000
|
|
33 7PY 0.00000 0.65816 0.00000 0.00000 0.00000
|
|
34 7PZ 1.09709 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 -2.94325 0.00000 0.00000
|
|
36 8PY 0.00000 -2.94325 0.00000 0.00000 0.00000
|
|
37 8PZ -3.40117 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.32712 0.00000 0.00000
|
|
39 9PY 0.00000 0.32712 0.00000 0.00000 0.00000
|
|
40 9PZ -0.97577 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.32391 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.23675 0.00000 0.00000
|
|
43 10D-1 0.00000 0.23675 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 1.21096 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 1.21096
|
|
46 11D 0 0.67493 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 1.37291 0.00000 0.00000
|
|
48 11D-1 0.00000 1.37291 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 -0.86827 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.86827
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.10813 1.10813 1.13456 1.43430 1.67557
|
|
1 1 C 1S 0.00000 0.00000 0.06001 0.04464 0.00000
|
|
2 2S 0.00000 0.00000 0.65994 -0.33274 0.00000
|
|
3 3S 0.00000 0.00000 1.16459 -2.15935 0.00000
|
|
4 4S 0.00000 0.00000 -1.28444 0.85694 0.00000
|
|
5 5PX 0.00000 -0.40565 0.00000 0.00000 0.00000
|
|
6 5PY -0.40565 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.10950 -0.84567 0.00000
|
|
8 6PX 0.00000 0.94334 0.00000 0.00000 0.00000
|
|
9 6PY 0.94334 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.59260 -0.87273 0.00000
|
|
11 7PX 0.00000 0.08984 0.00000 0.00000 0.00000
|
|
12 7PY 0.08984 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.68879 0.03602 0.00000
|
|
14 8D 0 0.00000 0.00000 0.27340 0.18684 0.00000
|
|
15 8D+1 0.00000 0.26174 0.00000 0.00000 0.00000
|
|
16 8D-1 0.26174 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.16045
|
|
19 9D 0 0.00000 0.00000 -1.31591 -0.25839 0.00000
|
|
20 9D+1 0.00000 0.04725 0.00000 0.00000 0.00000
|
|
21 9D-1 0.04725 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.64373
|
|
24 2 S 1S 0.00000 0.00000 0.08862 -0.05165 0.00000
|
|
25 2S 0.00000 0.00000 0.40467 -0.35474 0.00000
|
|
26 3S 0.00000 0.00000 1.86079 -1.27573 0.00000
|
|
27 4S 0.00000 0.00000 -1.49030 3.67425 0.00000
|
|
28 5S 0.00000 0.00000 0.99952 -1.18407 0.00000
|
|
29 6PX 0.00000 0.01321 0.00000 0.00000 0.00000
|
|
30 6PY 0.01321 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.13209 0.07054 0.00000
|
|
32 7PX 0.00000 -0.02962 0.00000 0.00000 0.00000
|
|
33 7PY -0.02962 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.76387 -0.16896 0.00000
|
|
35 8PX 0.00000 -0.38957 0.00000 0.00000 0.00000
|
|
36 8PY -0.38957 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 1.65914 -1.70008 0.00000
|
|
38 9PX 0.00000 -0.21442 0.00000 0.00000 0.00000
|
|
39 9PY -0.21442 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 -0.00423 0.58342 0.00000
|
|
41 10D 0 0.00000 0.00000 0.34214 1.11181 0.00000
|
|
42 10D+1 0.00000 -1.10234 0.00000 0.00000 0.00000
|
|
43 10D-1 -1.10234 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 -0.23710
|
|
46 11D 0 0.00000 0.00000 -1.33325 0.06661 0.00000
|
|
47 11D+1 0.00000 1.19995 0.00000 0.00000 0.00000
|
|
48 11D-1 1.19995 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.26092
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.67557 1.85897 1.85897 1.88153 2.29799
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.13980 -0.23392
|
|
2 2S 0.00000 0.00000 0.00000 -2.33387 -2.04382
|
|
3 3S 0.00000 0.00000 0.00000 13.36684 13.98437
|
|
4 4S 0.00000 0.00000 0.00000 5.80269 5.57111
|
|
5 5PX 0.00000 0.00000 0.11447 0.00000 0.00000
|
|
6 5PY 0.00000 0.11447 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.36037 0.41807
|
|
8 6PX 0.00000 0.00000 -0.60560 0.00000 0.00000
|
|
9 6PY 0.00000 -0.60560 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 7.72021 8.61597
|
|
11 7PX 0.00000 0.00000 -0.34493 0.00000 0.00000
|
|
12 7PY 0.00000 -0.34493 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 1.52520 1.24460
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.61850 1.38499
|
|
15 8D+1 0.00000 0.00000 1.23391 0.00000 0.00000
|
|
16 8D-1 0.00000 1.23391 0.00000 0.00000 0.00000
|
|
17 8D+2 1.16045 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 2.12070 1.78093
|
|
20 9D+1 0.00000 0.00000 -0.97090 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.97090 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.64373 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 0.09453 0.03150
|
|
25 2S 0.00000 0.00000 0.00000 0.60724 0.54002
|
|
26 3S 0.00000 0.00000 0.00000 2.26957 1.19523
|
|
27 4S 0.00000 0.00000 0.00000 -12.49874 -12.81492
|
|
28 5S 0.00000 0.00000 0.00000 -6.48025 -6.13858
|
|
29 6PX 0.00000 0.00000 0.07140 0.00000 0.00000
|
|
30 6PY 0.00000 0.07140 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.07054 -0.19563
|
|
32 7PX 0.00000 0.00000 -0.30145 0.00000 0.00000
|
|
33 7PY 0.00000 -0.30145 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 -0.31332 1.30471
|
|
35 8PX 0.00000 0.00000 0.81650 0.00000 0.00000
|
|
36 8PY 0.00000 0.81650 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 8.41045 8.25579
|
|
38 9PX 0.00000 0.00000 0.26334 0.00000 0.00000
|
|
39 9PY 0.00000 0.26334 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 1.03599 1.02706
|
|
41 10D 0 0.00000 0.00000 0.00000 0.42253 -0.84473
|
|
42 10D+1 0.00000 0.00000 0.70199 0.00000 0.00000
|
|
43 10D-1 0.00000 0.70199 0.00000 0.00000 0.00000
|
|
44 10D+2 -0.23710 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -2.57646 -2.00580
|
|
47 11D+1 0.00000 0.00000 -0.71913 0.00000 0.00000
|
|
48 11D-1 0.00000 -0.71913 0.00000 0.00000 0.00000
|
|
49 11D+2 0.26092 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.04010
|
|
2 2S -0.08160 0.22078
|
|
3 3S -0.14631 0.28351 0.38921
|
|
4 4S -0.02941 0.04597 0.05916 0.00976
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07667
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.02312 -0.05320 -0.13377 -0.01162 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04868
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00617 -0.01571 -0.04954 -0.00377 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00334 0.00181 0.00037 0.00040 0.00000
|
|
14 8D 0 -0.00073 0.00335 -0.00224 0.00070 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01221
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00667 0.00699 0.00730 0.00140 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00689
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S -0.00112 0.00187 -0.01171 0.00140 0.00000
|
|
25 2S 0.00282 -0.00654 0.04961 -0.00464 0.00000
|
|
26 3S -0.00758 0.00479 -0.04911 0.00368 0.00000
|
|
27 4S 0.04629 -0.07365 -0.13309 -0.01190 0.00000
|
|
28 5S 0.02690 -0.03614 -0.03712 -0.00747 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.05969
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ -0.01595 0.03449 0.02642 0.00575 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.13744
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.03275 -0.06849 -0.05196 -0.01262 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.10448
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ -0.01659 0.01463 0.03324 0.00401 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00379
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ -0.00657 0.01044 0.01113 0.00222 0.00000
|
|
41 10D 0 -0.00888 0.01736 0.01595 0.00354 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01502
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00742 -0.01049 -0.01288 -0.00217 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00160
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.07667
|
|
7 5PZ 0.00000 0.26929
|
|
8 6PX 0.00000 0.00000 0.03090
|
|
9 6PY 0.04868 0.00000 0.00000 0.03090
|
|
10 6PZ 0.00000 0.14091 0.00000 0.00000 0.07847
|
|
11 7PX 0.00000 0.00000 0.00189 0.00000 0.00000
|
|
12 7PY 0.00297 0.00000 0.00000 0.00189 0.00000
|
|
13 7PZ 0.00000 0.00726 0.00000 0.00000 0.00395
|
|
14 8D 0 0.00000 0.02214 0.00000 0.00000 0.01150
|
|
15 8D+1 0.00000 0.00000 0.00775 0.00000 0.00000
|
|
16 8D-1 0.01221 0.00000 0.00000 0.00775 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01004 0.00000 0.00000 0.00670
|
|
20 9D+1 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
21 9D-1 0.00689 0.00000 0.00000 0.00438 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.01097 0.00000 0.00000 -0.00098
|
|
25 2S 0.00000 -0.03581 0.00000 0.00000 0.00977
|
|
26 3S 0.00000 0.07445 0.00000 0.00000 0.01172
|
|
27 4S 0.00000 -0.02114 0.00000 0.00000 -0.05251
|
|
28 5S 0.00000 -0.03678 0.00000 0.00000 -0.02333
|
|
29 6PX 0.00000 0.00000 -0.03771 0.00000 0.00000
|
|
30 6PY -0.05969 0.00000 0.00000 -0.03771 0.00000
|
|
31 6PZ 0.00000 0.08784 0.00000 0.00000 0.05499
|
|
32 7PX 0.00000 0.00000 0.08726 0.00000 0.00000
|
|
33 7PY 0.13744 0.00000 0.00000 0.08726 0.00000
|
|
34 7PZ 0.00000 -0.19508 0.00000 0.00000 -0.12202
|
|
35 8PX 0.00000 0.00000 0.06633 0.00000 0.00000
|
|
36 8PY 0.10448 0.00000 0.00000 0.06633 0.00000
|
|
37 8PZ 0.00000 -0.09176 0.00000 0.00000 -0.05478
|
|
38 9PX 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
39 9PY 0.00379 0.00000 0.00000 0.00241 0.00000
|
|
40 9PZ 0.00000 0.00551 0.00000 0.00000 0.00333
|
|
41 10D 0 0.00000 0.02353 0.00000 0.00000 0.01409
|
|
42 10D+1 0.00000 0.00000 -0.00954 0.00000 0.00000
|
|
43 10D-1 -0.01502 0.00000 0.00000 -0.00954 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.00310 0.00000 0.00000 -0.00281
|
|
47 11D+1 0.00000 0.00000 -0.00102 0.00000 0.00000
|
|
48 11D-1 -0.00160 0.00000 0.00000 -0.00102 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00012
|
|
12 7PY 0.00000 0.00012
|
|
13 7PZ 0.00000 0.00000 0.00026
|
|
14 8D 0 0.00000 0.00000 0.00072 0.00218
|
|
15 8D+1 0.00047 0.00000 0.00000 0.00000 0.00195
|
|
16 8D-1 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00041 0.00103 0.00000
|
|
20 9D+1 0.00027 0.00000 0.00000 0.00000 0.00110
|
|
21 9D-1 0.00000 0.00027 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00072 0.00171 0.00000
|
|
25 2S 0.00000 0.00000 -0.00250 -0.00606 0.00000
|
|
26 3S 0.00000 0.00000 0.00274 0.01088 0.00000
|
|
27 4S 0.00000 0.00000 -0.00121 0.00050 0.00000
|
|
28 5S 0.00000 0.00000 -0.00168 -0.00441 0.00000
|
|
29 6PX -0.00240 0.00000 0.00000 0.00000 -0.00938
|
|
30 6PY 0.00000 -0.00240 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00296 0.00780 0.00000
|
|
32 7PX 0.00533 0.00000 0.00000 0.00000 0.02190
|
|
33 7PY 0.00000 0.00533 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.00672 -0.01806 0.00000
|
|
35 8PX 0.00405 0.00000 0.00000 0.00000 0.01664
|
|
36 8PY 0.00000 0.00405 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.00241 -0.00671 0.00000
|
|
38 9PX 0.00015 0.00000 0.00000 0.00000 0.00060
|
|
39 9PY 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00034 0.00091 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00097 0.00268 0.00000
|
|
42 10D+1 -0.00058 0.00000 0.00000 0.00000 -0.00239
|
|
43 10D-1 0.00000 -0.00058 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 -0.00025 -0.00060 0.00000
|
|
47 11D+1 -0.00006 0.00000 0.00000 0.00000 -0.00026
|
|
48 11D-1 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00195
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00097
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
21 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00383 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00295 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.01260 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00361 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00533
|
|
30 6PY -0.00938 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00731 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.01235
|
|
33 7PY 0.02190 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 -0.01501 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00939
|
|
36 8PY 0.01664 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 -0.00508 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
39 9PY 0.00060 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00065 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00194 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00135
|
|
43 10D-1 -0.00239 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00071 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
48 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00062
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 1.08414
|
|
25 2S 0.00000 0.00000 0.00000 -0.31209 1.16061
|
|
26 3S 0.00000 0.00000 0.00000 0.02885 -0.10332
|
|
27 4S 0.00000 0.00000 0.00000 0.05023 -0.19860
|
|
28 5S 0.00000 0.00000 0.00000 -0.00176 0.00529
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY -0.00533 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00248 0.01158
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.01235 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00722 -0.03274
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.00939 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00159 -0.00455
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00105 -0.00384
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00061 -0.00152
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.00135 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00132 -0.00637
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.24958
|
|
27 4S 0.26795 0.38649
|
|
28 5S -0.00293 0.03311 0.01476
|
|
29 6PX 0.00000 0.00000 0.00000 1.03941
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 1.03941
|
|
31 6PZ -0.01481 -0.08028 -0.02387 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.09628 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.09628
|
|
34 7PZ 0.04200 0.18812 0.05415 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.08235 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.08235
|
|
37 8PZ 0.02846 0.07483 0.01583 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.00268 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00268
|
|
40 9PZ 0.00445 -0.00235 -0.00308 0.00000 0.00000
|
|
41 10D 0 0.00503 -0.01456 -0.00797 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.01173 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.01173
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00126 0.00887 0.00291 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00139 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00139
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 1.04328
|
|
32 7PX 0.00000 0.24647
|
|
33 7PY 0.00000 0.00000 0.24647
|
|
34 7PZ -0.10036 0.00000 0.00000 0.24587
|
|
35 8PX 0.00000 0.18727 0.00000 0.00000 0.14237
|
|
36 8PY 0.00000 0.00000 0.18727 0.00000 0.00000
|
|
37 8PZ -0.04308 0.00000 0.00000 0.09325 0.00000
|
|
38 9PX 0.00000 0.00680 0.00000 0.00000 0.00517
|
|
39 9PY 0.00000 0.00000 0.00680 0.00000 0.00000
|
|
40 9PZ 0.00412 0.00000 0.00000 -0.00900 0.00000
|
|
41 10D 0 0.01369 0.00000 0.00000 -0.02996 0.00000
|
|
42 10D+1 0.00000 -0.02693 0.00000 0.00000 -0.02047
|
|
43 10D-1 0.00000 0.00000 -0.02693 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00386 0.00000 0.00000 0.00954 0.00000
|
|
47 11D+1 0.00000 -0.00287 0.00000 0.00000 -0.00219
|
|
48 11D-1 0.00000 0.00000 -0.00287 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.14237
|
|
37 8PZ 0.00000 0.04433
|
|
38 9PX 0.00000 0.00000 0.00019
|
|
39 9PY 0.00517 0.00000 0.00000 0.00019
|
|
40 9PZ 0.00000 -0.00161 0.00000 0.00000 0.00077
|
|
41 10D 0 0.00000 -0.00919 0.00000 0.00000 0.00167
|
|
42 10D+1 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
43 10D-1 -0.02047 0.00000 0.00000 -0.00074 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00193 0.00000 0.00000 -0.00065
|
|
47 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
48 11D-1 -0.00219 0.00000 0.00000 -0.00008 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.00443
|
|
42 10D+1 0.00000 0.00294
|
|
43 10D-1 0.00000 0.00000 0.00294
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00150 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00031 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00071
|
|
47 11D+1 0.00000 0.00003
|
|
48 11D-1 0.00000 0.00000 0.00003
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.04010
|
|
2 2S -0.08160 0.22078
|
|
3 3S -0.14631 0.28351 0.38921
|
|
4 4S -0.02941 0.04597 0.05916 0.00976
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07667
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.02312 -0.05320 -0.13377 -0.01162 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04868
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00617 -0.01571 -0.04954 -0.00377 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00334 0.00181 0.00037 0.00040 0.00000
|
|
14 8D 0 -0.00073 0.00335 -0.00224 0.00070 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01221
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00667 0.00699 0.00730 0.00140 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00689
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S -0.00112 0.00187 -0.01171 0.00140 0.00000
|
|
25 2S 0.00282 -0.00654 0.04961 -0.00464 0.00000
|
|
26 3S -0.00758 0.00479 -0.04911 0.00368 0.00000
|
|
27 4S 0.04629 -0.07365 -0.13309 -0.01190 0.00000
|
|
28 5S 0.02690 -0.03614 -0.03712 -0.00747 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.05969
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ -0.01595 0.03449 0.02642 0.00575 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.13744
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.03275 -0.06849 -0.05196 -0.01262 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.10448
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ -0.01659 0.01463 0.03324 0.00401 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00379
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ -0.00657 0.01044 0.01113 0.00222 0.00000
|
|
41 10D 0 -0.00888 0.01736 0.01595 0.00354 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01502
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00742 -0.01049 -0.01288 -0.00217 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00160
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.07667
|
|
7 5PZ 0.00000 0.26929
|
|
8 6PX 0.00000 0.00000 0.03090
|
|
9 6PY 0.04868 0.00000 0.00000 0.03090
|
|
10 6PZ 0.00000 0.14091 0.00000 0.00000 0.07847
|
|
11 7PX 0.00000 0.00000 0.00189 0.00000 0.00000
|
|
12 7PY 0.00297 0.00000 0.00000 0.00189 0.00000
|
|
13 7PZ 0.00000 0.00726 0.00000 0.00000 0.00395
|
|
14 8D 0 0.00000 0.02214 0.00000 0.00000 0.01150
|
|
15 8D+1 0.00000 0.00000 0.00775 0.00000 0.00000
|
|
16 8D-1 0.01221 0.00000 0.00000 0.00775 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01004 0.00000 0.00000 0.00670
|
|
20 9D+1 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
21 9D-1 0.00689 0.00000 0.00000 0.00438 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.01097 0.00000 0.00000 -0.00098
|
|
25 2S 0.00000 -0.03581 0.00000 0.00000 0.00977
|
|
26 3S 0.00000 0.07445 0.00000 0.00000 0.01172
|
|
27 4S 0.00000 -0.02114 0.00000 0.00000 -0.05251
|
|
28 5S 0.00000 -0.03678 0.00000 0.00000 -0.02333
|
|
29 6PX 0.00000 0.00000 -0.03771 0.00000 0.00000
|
|
30 6PY -0.05969 0.00000 0.00000 -0.03771 0.00000
|
|
31 6PZ 0.00000 0.08784 0.00000 0.00000 0.05499
|
|
32 7PX 0.00000 0.00000 0.08726 0.00000 0.00000
|
|
33 7PY 0.13744 0.00000 0.00000 0.08726 0.00000
|
|
34 7PZ 0.00000 -0.19508 0.00000 0.00000 -0.12202
|
|
35 8PX 0.00000 0.00000 0.06633 0.00000 0.00000
|
|
36 8PY 0.10448 0.00000 0.00000 0.06633 0.00000
|
|
37 8PZ 0.00000 -0.09176 0.00000 0.00000 -0.05478
|
|
38 9PX 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
39 9PY 0.00379 0.00000 0.00000 0.00241 0.00000
|
|
40 9PZ 0.00000 0.00551 0.00000 0.00000 0.00333
|
|
41 10D 0 0.00000 0.02353 0.00000 0.00000 0.01409
|
|
42 10D+1 0.00000 0.00000 -0.00954 0.00000 0.00000
|
|
43 10D-1 -0.01502 0.00000 0.00000 -0.00954 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.00310 0.00000 0.00000 -0.00281
|
|
47 11D+1 0.00000 0.00000 -0.00102 0.00000 0.00000
|
|
48 11D-1 -0.00160 0.00000 0.00000 -0.00102 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00012
|
|
12 7PY 0.00000 0.00012
|
|
13 7PZ 0.00000 0.00000 0.00026
|
|
14 8D 0 0.00000 0.00000 0.00072 0.00218
|
|
15 8D+1 0.00047 0.00000 0.00000 0.00000 0.00195
|
|
16 8D-1 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00041 0.00103 0.00000
|
|
20 9D+1 0.00027 0.00000 0.00000 0.00000 0.00110
|
|
21 9D-1 0.00000 0.00027 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00072 0.00171 0.00000
|
|
25 2S 0.00000 0.00000 -0.00250 -0.00606 0.00000
|
|
26 3S 0.00000 0.00000 0.00274 0.01088 0.00000
|
|
27 4S 0.00000 0.00000 -0.00121 0.00050 0.00000
|
|
28 5S 0.00000 0.00000 -0.00168 -0.00441 0.00000
|
|
29 6PX -0.00240 0.00000 0.00000 0.00000 -0.00938
|
|
30 6PY 0.00000 -0.00240 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00296 0.00780 0.00000
|
|
32 7PX 0.00533 0.00000 0.00000 0.00000 0.02190
|
|
33 7PY 0.00000 0.00533 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.00672 -0.01806 0.00000
|
|
35 8PX 0.00405 0.00000 0.00000 0.00000 0.01664
|
|
36 8PY 0.00000 0.00405 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.00241 -0.00671 0.00000
|
|
38 9PX 0.00015 0.00000 0.00000 0.00000 0.00060
|
|
39 9PY 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00034 0.00091 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00097 0.00268 0.00000
|
|
42 10D+1 -0.00058 0.00000 0.00000 0.00000 -0.00239
|
|
43 10D-1 0.00000 -0.00058 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 -0.00025 -0.00060 0.00000
|
|
47 11D+1 -0.00006 0.00000 0.00000 0.00000 -0.00026
|
|
48 11D-1 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00195
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00097
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
21 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00383 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00295 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.01260 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00361 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00533
|
|
30 6PY -0.00938 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00731 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.01235
|
|
33 7PY 0.02190 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 -0.01501 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00939
|
|
36 8PY 0.01664 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 -0.00508 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
39 9PY 0.00060 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00065 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00194 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00135
|
|
43 10D-1 -0.00239 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00071 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
48 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00062
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 1.08414
|
|
25 2S 0.00000 0.00000 0.00000 -0.31209 1.16061
|
|
26 3S 0.00000 0.00000 0.00000 0.02885 -0.10332
|
|
27 4S 0.00000 0.00000 0.00000 0.05023 -0.19860
|
|
28 5S 0.00000 0.00000 0.00000 -0.00176 0.00529
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY -0.00533 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00248 0.01158
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.01235 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00722 -0.03274
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.00939 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00159 -0.00455
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00105 -0.00384
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00061 -0.00152
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.00135 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00132 -0.00637
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.24958
|
|
27 4S 0.26795 0.38649
|
|
28 5S -0.00293 0.03311 0.01476
|
|
29 6PX 0.00000 0.00000 0.00000 1.03941
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 1.03941
|
|
31 6PZ -0.01481 -0.08028 -0.02387 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.09628 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.09628
|
|
34 7PZ 0.04200 0.18812 0.05415 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.08235 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.08235
|
|
37 8PZ 0.02846 0.07483 0.01583 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.00268 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00268
|
|
40 9PZ 0.00445 -0.00235 -0.00308 0.00000 0.00000
|
|
41 10D 0 0.00503 -0.01456 -0.00797 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.01173 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.01173
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00126 0.00887 0.00291 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00139 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00139
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 1.04328
|
|
32 7PX 0.00000 0.24647
|
|
33 7PY 0.00000 0.00000 0.24647
|
|
34 7PZ -0.10036 0.00000 0.00000 0.24587
|
|
35 8PX 0.00000 0.18727 0.00000 0.00000 0.14237
|
|
36 8PY 0.00000 0.00000 0.18727 0.00000 0.00000
|
|
37 8PZ -0.04308 0.00000 0.00000 0.09325 0.00000
|
|
38 9PX 0.00000 0.00680 0.00000 0.00000 0.00517
|
|
39 9PY 0.00000 0.00000 0.00680 0.00000 0.00000
|
|
40 9PZ 0.00412 0.00000 0.00000 -0.00900 0.00000
|
|
41 10D 0 0.01369 0.00000 0.00000 -0.02996 0.00000
|
|
42 10D+1 0.00000 -0.02693 0.00000 0.00000 -0.02047
|
|
43 10D-1 0.00000 0.00000 -0.02693 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00386 0.00000 0.00000 0.00954 0.00000
|
|
47 11D+1 0.00000 -0.00287 0.00000 0.00000 -0.00219
|
|
48 11D-1 0.00000 0.00000 -0.00287 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.14237
|
|
37 8PZ 0.00000 0.04433
|
|
38 9PX 0.00000 0.00000 0.00019
|
|
39 9PY 0.00517 0.00000 0.00000 0.00019
|
|
40 9PZ 0.00000 -0.00161 0.00000 0.00000 0.00077
|
|
41 10D 0 0.00000 -0.00919 0.00000 0.00000 0.00167
|
|
42 10D+1 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
43 10D-1 -0.02047 0.00000 0.00000 -0.00074 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00193 0.00000 0.00000 -0.00065
|
|
47 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
48 11D-1 -0.00219 0.00000 0.00000 -0.00008 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.00443
|
|
42 10D+1 0.00000 0.00294
|
|
43 10D-1 0.00000 0.00000 0.00294
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00150 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00031 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00071
|
|
47 11D+1 0.00000 0.00003
|
|
48 11D-1 0.00000 0.00000 0.00003
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.08020
|
|
2 2S -0.03365 0.44155
|
|
3 3S -0.05255 0.45385 0.77841
|
|
4 4S -0.00438 0.03908 0.09076 0.01953
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15335
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05167
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 2 S 1S 0.00000 0.00001 -0.00027 0.00003 0.00000
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25 2S 0.00000 -0.00022 0.00832 -0.00080 0.00000
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26 3S -0.00023 0.00157 -0.03259 0.00251 0.00000
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27 4S 0.00455 -0.04277 -0.13605 -0.01353 0.00000
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28 5S 0.00277 -0.02182 -0.04239 -0.01214 0.00000
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29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00070
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30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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31 6PZ 0.00000 -0.00135 -0.00177 -0.00012 0.00000
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32 7PX 0.00000 0.00000 0.00000 0.00000 0.02472
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33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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34 7PZ -0.00215 0.03509 0.02961 0.00263 0.00000
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35 8PX 0.00000 0.00000 0.00000 0.00000 0.03986
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36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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37 8PZ 0.00363 -0.01499 -0.04082 -0.00262 0.00000
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38 9PX 0.00000 0.00000 0.00000 0.00000 0.00083
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39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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40 9PZ 0.00072 -0.00631 -0.01131 -0.00231 0.00000
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41 10D 0 -0.00128 0.01089 0.00546 0.00016 0.00000
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42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00627
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43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00110
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48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
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6 5PY 0.15335
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7 5PZ 0.00000 0.53858
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8 6PX 0.00000 0.00000 0.06181
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9 6PY 0.05167 0.00000 0.00000 0.06181
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10 6PZ 0.00000 0.14958 0.00000 0.00000 0.15694
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11 7PX 0.00000 0.00000 0.00226 0.00000 0.00000
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12 7PY 0.00090 0.00000 0.00000 0.00226 0.00000
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13 7PZ 0.00000 0.00221 0.00000 0.00000 0.00474
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14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 2 S 1S 0.00000 0.00008 0.00000 0.00000 -0.00005
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25 2S 0.00000 -0.00262 0.00000 0.00000 0.00360
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26 3S 0.00000 0.03322 0.00000 0.00000 0.01277
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27 4S 0.00000 -0.00925 0.00000 0.00000 -0.06297
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28 5S 0.00000 -0.00630 0.00000 0.00000 -0.01550
|
|
29 6PX 0.00000 0.00000 -0.00218 0.00000 0.00000
|
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30 6PY -0.00070 0.00000 0.00000 -0.00218 0.00000
|
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31 6PZ 0.00000 -0.00673 0.00000 0.00000 -0.00452
|
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32 7PX 0.00000 0.00000 0.04300 0.00000 0.00000
|
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33 7PY 0.02472 0.00000 0.00000 0.04300 0.00000
|
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34 7PZ 0.00000 0.12321 0.00000 0.00000 0.05780
|
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35 8PX 0.00000 0.00000 0.07131 0.00000 0.00000
|
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36 8PY 0.03986 0.00000 0.00000 0.07131 0.00000
|
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37 8PZ 0.00000 0.03253 0.00000 0.00000 0.01401
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38 9PX 0.00000 0.00000 0.00219 0.00000 0.00000
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39 9PY 0.00083 0.00000 0.00000 0.00219 0.00000
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40 9PZ 0.00000 0.00044 0.00000 0.00000 0.00141
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41 10D 0 0.00000 0.01452 0.00000 0.00000 -0.00019
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42 10D+1 0.00000 0.00000 0.00470 0.00000 0.00000
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43 10D-1 0.00627 0.00000 0.00000 0.00470 0.00000
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44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 11D 0 0.00000 -0.00007 0.00000 0.00000 0.00138
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47 11D+1 0.00000 0.00000 0.00121 0.00000 0.00000
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48 11D-1 0.00110 0.00000 0.00000 0.00121 0.00000
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
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11 7PX 0.00023
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12 7PY 0.00000 0.00023
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13 7PZ 0.00000 0.00000 0.00051
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14 8D 0 0.00000 0.00000 0.00000 0.00435
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00389
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16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00000 0.00104 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00111
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21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 2 S 1S 0.00000 0.00000 0.00002 0.00004 0.00000
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25 2S 0.00000 0.00000 -0.00047 -0.00117 0.00000
|
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26 3S 0.00000 0.00000 0.00190 0.00583 0.00000
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27 4S 0.00000 0.00000 -0.00125 0.00014 0.00000
|
|
28 5S 0.00000 0.00000 -0.00179 -0.00019 0.00000
|
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29 6PX -0.00007 0.00000 0.00000 0.00000 -0.00049
|
|
30 6PY 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00003 -0.00133 0.00000
|
|
32 7PX 0.00158 0.00000 0.00000 0.00000 0.00966
|
|
33 7PY 0.00000 0.00158 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.00073 0.01108 0.00000
|
|
35 8PX 0.00393 0.00000 0.00000 0.00000 0.00660
|
|
36 8PY 0.00000 0.00393 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.00109 -0.00015 0.00000
|
|
38 9PX 0.00025 0.00000 0.00000 0.00000 0.00005
|
|
39 9PY 0.00000 0.00025 0.00000 0.00000 0.00000
|
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40 9PZ 0.00000 0.00000 0.00038 0.00005 0.00000
|
|
41 10D 0 0.00000 0.00000 -0.00007 0.00091 0.00000
|
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42 10D+1 0.00006 0.00000 0.00000 0.00000 0.00181
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43 10D-1 0.00000 0.00006 0.00000 0.00000 0.00000
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44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 11D 0 0.00000 0.00000 0.00009 0.00007 0.00000
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47 11D+1 0.00003 0.00000 0.00000 0.00000 0.00010
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48 11D-1 0.00000 0.00003 0.00000 0.00000 0.00000
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00389
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00195
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00124
|
|
21 9D-1 0.00111 0.00000 0.00000 0.00000 0.00000
|
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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24 2 S 1S 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00175 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00296 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.01008 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
30 6PY -0.00049 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
|
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32 7PX 0.00000 0.00000 0.00000 0.00000 0.01052
|
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33 7PY 0.00966 0.00000 0.00000 0.00000 0.00000
|
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34 7PZ 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.01104
|
|
36 8PY 0.00660 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 -0.00264 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
39 9PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
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40 9PZ 0.00000 0.00000 0.00000 0.00024 0.00000
|
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41 10D 0 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00056
|
|
43 10D-1 0.00181 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
48 11D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00124
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 2.16828
|
|
25 2S 0.00000 0.00000 0.00000 -0.16962 2.32123
|
|
26 3S 0.00000 0.00000 0.00000 -0.00265 -0.03543
|
|
27 4S 0.00000 0.00000 0.00000 0.00436 -0.11797
|
|
28 5S 0.00000 0.00000 0.00000 -0.00007 0.00143
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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30 6PY -0.00066 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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33 7PY 0.01052 0.00000 0.00000 0.00000 0.00000
|
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34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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36 8PY 0.01104 0.00000 0.00000 0.00000 0.00000
|
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37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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39 9PY 0.00015 0.00000 0.00000 0.00000 0.00000
|
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40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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43 10D-1 0.00056 0.00000 0.00000 0.00000 0.00000
|
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44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.49915
|
|
27 4S 0.45390 0.77298
|
|
28 5S -0.00298 0.05273 0.02951
|
|
29 6PX 0.00000 0.00000 0.00000 2.07882
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 2.07882
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.06384 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.06384
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.01470 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.01470
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 2.08656
|
|
32 7PX 0.00000 0.49294
|
|
33 7PY 0.00000 0.00000 0.49294
|
|
34 7PZ -0.06654 0.00000 0.00000 0.49175
|
|
35 8PX 0.00000 0.23401 0.00000 0.00000 0.28473
|
|
36 8PY 0.00000 0.00000 0.23401 0.00000 0.00000
|
|
37 8PZ -0.00769 0.00000 0.00000 0.11653 0.00000
|
|
38 9PX 0.00000 0.00273 0.00000 0.00000 0.00648
|
|
39 9PY 0.00000 0.00000 0.00273 0.00000 0.00000
|
|
40 9PZ 0.00017 0.00000 0.00000 -0.00361 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.28473
|
|
37 8PZ 0.00000 0.08866
|
|
38 9PX 0.00000 0.00000 0.00038
|
|
39 9PY 0.00648 0.00000 0.00000 0.00038
|
|
40 9PZ 0.00000 -0.00202 0.00000 0.00000 0.00154
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.00885
|
|
42 10D+1 0.00000 0.00589
|
|
43 10D-1 0.00000 0.00000 0.00589
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00174 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00036 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00143
|
|
47 11D+1 0.00000 0.00007
|
|
48 11D-1 0.00000 0.00000 0.00007
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99969 0.99984 0.99984 0.00000
|
|
2 2S 0.85023 0.42512 0.42512 0.00000
|
|
3 3S 1.03826 0.51913 0.51913 0.00000
|
|
4 4S 0.11838 0.05919 0.05919 0.00000
|
|
5 5PX 0.27801 0.13900 0.13900 0.00000
|
|
6 5PY 0.27801 0.13900 0.13900 0.00000
|
|
7 5PZ 0.86941 0.43471 0.43471 0.00000
|
|
8 6PX 0.23598 0.11799 0.11799 0.00000
|
|
9 6PY 0.23598 0.11799 0.11799 0.00000
|
|
10 6PZ 0.31902 0.15951 0.15951 0.00000
|
|
11 7PX 0.00916 0.00458 0.00458 0.00000
|
|
12 7PY 0.00916 0.00458 0.00458 0.00000
|
|
13 7PZ 0.00447 0.00223 0.00223 0.00000
|
|
14 8D 0 0.02069 0.01034 0.01034 0.00000
|
|
15 8D+1 0.02271 0.01136 0.01136 0.00000
|
|
16 8D-1 0.02271 0.01136 0.01136 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.01223 -0.00611 -0.00611 0.00000
|
|
20 9D+1 0.02399 0.01200 0.01200 0.00000
|
|
21 9D-1 0.02399 0.01200 0.01200 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 2.00011 1.00005 1.00005 0.00000
|
|
25 2S 2.00803 1.00401 1.00401 0.00000
|
|
26 3S 0.93403 0.46701 0.46701 0.00000
|
|
27 4S 0.89479 0.44740 0.44740 0.00000
|
|
28 5S -0.01752 -0.00876 -0.00876 0.00000
|
|
29 6PX 1.99607 0.99803 0.99803 0.00000
|
|
30 6PY 1.99607 0.99803 0.99803 0.00000
|
|
31 6PZ 1.99649 0.99824 0.99824 0.00000
|
|
32 7PX 0.75532 0.37766 0.37766 0.00000
|
|
33 7PY 0.75532 0.37766 0.37766 0.00000
|
|
34 7PZ 0.79435 0.39718 0.39718 0.00000
|
|
35 8PX 0.64326 0.32163 0.32163 0.00000
|
|
36 8PY 0.64326 0.32163 0.32163 0.00000
|
|
37 8PZ 0.18334 0.09167 0.09167 0.00000
|
|
38 9PX 0.01294 0.00647 0.00647 0.00000
|
|
39 9PY 0.01294 0.00647 0.00647 0.00000
|
|
40 9PZ -0.02062 -0.01031 -0.01031 0.00000
|
|
41 10D 0 0.03722 0.01861 0.01861 0.00000
|
|
42 10D+1 0.01964 0.00982 0.00982 0.00000
|
|
43 10D-1 0.01964 0.00982 0.00982 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.01815 -0.00908 -0.00908 0.00000
|
|
47 11D+1 0.00291 0.00146 0.00146 0.00000
|
|
48 11D-1 0.00291 0.00146 0.00146 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 5.988203 0.359434
|
|
2 S 0.359434 15.292929
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 S 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.347637 0.000000
|
|
2 S 0.347637 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C -0.347637 0.000000
|
|
2 S 0.347637 0.000000
|
|
Electronic spatial extent (au): <R**2>= 80.1118
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 1.5278 Tot= 1.5278
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -18.7962 YY= -18.7962 ZZ= -20.3932
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.5323 YY= 0.5323 ZZ= -1.0647
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.5555 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.7360 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 1.7360 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -24.3371 YYYY= -24.3371 ZZZZ= -96.6010 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.1124 XXZZ= -17.7772 YYZZ= -17.7772
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.296771483090D+01 E-N=-1.100519924642D+03 KE= 4.352466853670D+02
|
|
Symmetry A1 KE= 3.588578467733D+02
|
|
Symmetry A2 KE= 3.876632325091D-52
|
|
Symmetry B1 KE= 3.819441929686D+01
|
|
Symmetry B2 KE= 3.819441929685D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -92.005932 121.178022
|
|
2 O -11.367315 16.046246
|
|
3 O -9.013255 18.698082
|
|
4 O -6.694212 17.581072
|
|
5 O -6.691986 17.589166
|
|
6 O -6.691986 17.589166
|
|
7 O -1.105683 2.184011
|
|
8 O -0.694804 2.139572
|
|
9 O -0.472573 1.601917
|
|
10 O -0.463635 1.508044
|
|
11 O -0.463635 1.508044
|
|
12 V 0.047390 0.927323
|
|
13 V 0.047390 0.927323
|
|
14 V 0.065350 0.160195
|
|
15 V 0.111132 0.224554
|
|
16 V 0.111132 0.224554
|
|
17 V 0.114370 0.289858
|
|
18 V 0.127921 0.217377
|
|
19 V 0.166296 0.563048
|
|
20 V 0.166296 0.563048
|
|
21 V 0.247258 0.552139
|
|
22 V 0.319477 1.157461
|
|
23 V 0.332610 0.547449
|
|
24 V 0.332610 0.547449
|
|
25 V 0.465860 0.743765
|
|
26 V 0.465860 0.743765
|
|
27 V 0.501697 0.818148
|
|
28 V 0.537593 0.629538
|
|
29 V 0.537593 0.629538
|
|
30 V 0.647940 1.052751
|
|
31 V 0.647940 1.052751
|
|
32 V 0.655436 1.579036
|
|
33 V 0.789737 2.681281
|
|
34 V 0.789737 2.681281
|
|
35 V 0.831365 2.160349
|
|
36 V 0.891914 2.891274
|
|
37 V 0.956657 2.147565
|
|
38 V 0.956657 2.147565
|
|
39 V 1.104448 1.914932
|
|
40 V 1.104448 1.914932
|
|
41 V 1.108129 2.058376
|
|
42 V 1.108129 2.058376
|
|
43 V 1.134561 2.561971
|
|
44 V 1.434298 3.054589
|
|
45 V 1.675573 2.245426
|
|
46 V 1.675573 2.245426
|
|
47 V 1.858971 2.640541
|
|
48 V 1.858971 2.640541
|
|
49 V 1.881526 3.376120
|
|
50 V 2.297987 3.753694
|
|
Total kinetic energy from orbitals= 4.352466853670D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 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 C(13) 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 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1S1\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\C\S,1,1.54093216\\Version=ES64L-G09RevD.01\State=1-SG\HF=-4
|
|
35.3339209\MP2=-435.597916\MP3=-435.6076959\PUHF=-435.3339209\PMP2-0=-
|
|
435.597916\MP4SDQ=-435.6151647\CCSD=-435.6135377\CCSD(T)=-435.6298225\
|
|
RMSD=3.858e-09\PG=C*V [C*(C1S1)]\\@
|
|
|
|
|
|
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
|
|
CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
|
|
Job cpu time: 0 days 0 hours 0 minutes 51.7 seconds.
|
|
File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 15:28:35 2019.
|