2064 lines
124 KiB
Plaintext
2064 lines
124 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Li2.inp
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Output=Li2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7412.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7413.
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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 16:03:50 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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Li
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Li 1 R
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Variables:
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R 2.72128
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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= 7 7
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AtmWgt= 7.0160045 7.0160045
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 -4.0100000
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NMagM= 3.2564240 3.2564240
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AtZNuc= 3.0000000 3.0000000
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Leave Link 101 at Fri Apr 5 16:03:50 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 3 0 0.000000 0.000000 0.000000
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2 3 0 0.000000 0.000000 2.721280
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---------------------------------------------------------------------
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Stoichiometry Li2
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Framework group D*H[C*(Li.Li)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 1.360640
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2 3 0 0.000000 0.000000 -1.360640
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
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Leave Link 202 at Fri Apr 5 16:03:50 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: 6 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617
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0.1469000000D+04 0.7665304626D-03
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0.2205000000D+03 0.5896079782D-02
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0.5026000000D+02 0.2969223791D-01
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0.1424000000D+02 0.1092653906D+00
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0.4581000000D+01 0.2830626900D+00
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0.1580000000D+01 0.4538602439D+00
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0.5640000000D+00 0.2765436939D+00
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Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617
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0.5026000000D+02 -0.7695385461D-04
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0.1424000000D+02 -0.1087444359D-02
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0.4581000000D+01 -0.8649382003D-02
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0.1580000000D+01 -0.4703338032D-01
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0.5640000000D+00 -0.1754143293D+00
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0.7345000000D-01 0.1083711467D+01
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617
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0.2805000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617
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0.8634540000D-02 0.1000000000D+01
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Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617
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0.1534000000D+01 0.3800398103D-01
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0.2749000000D+00 0.2320321186D+00
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0.7362000000D-01 0.8346314085D+00
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Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617
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0.2403000000D-01 0.1000000000D+01
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Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617
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0.5627360000D-02 0.1000000000D+01
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Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617
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0.1239000000D+00 0.1000000000D+01
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Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617
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0.7236143000D-01 0.1000000000D+01
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Atom Li2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -2.571236842617
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0.1469000000D+04 0.7665304626D-03
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0.2205000000D+03 0.5896079782D-02
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0.5026000000D+02 0.2969223791D-01
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0.1424000000D+02 0.1092653906D+00
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0.4581000000D+01 0.2830626900D+00
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0.1580000000D+01 0.4538602439D+00
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0.5640000000D+00 0.2765436939D+00
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Atom Li2 Shell 11 S 6 bf 25 - 25 0.000000000000 0.000000000000 -2.571236842617
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0.5026000000D+02 -0.7695385461D-04
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0.1424000000D+02 -0.1087444359D-02
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0.4581000000D+01 -0.8649382003D-02
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0.1580000000D+01 -0.4703338032D-01
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0.5640000000D+00 -0.1754143293D+00
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0.7345000000D-01 0.1083711467D+01
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Atom Li2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.571236842617
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0.2805000000D-01 0.1000000000D+01
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Atom Li2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -2.571236842617
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0.8634540000D-02 0.1000000000D+01
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Atom Li2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -2.571236842617
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0.1534000000D+01 0.3800398103D-01
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0.2749000000D+00 0.2320321186D+00
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0.7362000000D-01 0.8346314085D+00
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Atom Li2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.571236842617
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0.2403000000D-01 0.1000000000D+01
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Atom Li2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.571236842617
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0.5627360000D-02 0.1000000000D+01
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Atom Li2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -2.571236842617
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0.1239000000D+00 0.1000000000D+01
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Atom Li2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -2.571236842617
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0.7236143000D-01 0.1000000000D+01
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There are 13 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 5 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 13 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 11 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 5 symmetry adapted basis functions of B2G symmetry.
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There are 5 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 11 symmetry adapted basis functions of B1U symmetry.
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There are 5 symmetry adapted basis functions of B2U symmetry.
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There are 5 symmetry adapted basis functions of B3U symmetry.
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46 basis functions, 84 primitive gaussians, 50 cartesian basis functions
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3 alpha electrons 3 beta electrons
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nuclear repulsion energy 1.7501304918 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= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 46 RedAO= T EigKep= 1.65D-03 NBF= 11 2 5 5 2 11 5 5
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5
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Leave Link 302 at Fri Apr 5 16:03:50 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 16:03:50 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 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= -14.8377769048999
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG)
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Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU)
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(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
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(PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU)
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(PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG)
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(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
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(SGG) (PIG) (PIG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Fri Apr 5 16:03:51 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456075.
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IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641
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LenX= 33366641 LenY= 33363700
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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= 1081 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= -14.8596724072452
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DIIS: error= 1.36D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.8596724072452 IErMin= 1 ErrMin= 1.36D-02
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ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-03 BMatP= 3.78D-03
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IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-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= 0.195 Goal= None Shift= 0.000
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GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.86D-03 MaxDP=2.96D-02 OVMax= 1.00D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -14.8640156314413 Delta-E= -0.004343224196 Rises=F Damp=T
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DIIS: error= 8.07D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.8640156314413 IErMin= 2 ErrMin= 8.07D-03
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ErrMax= 8.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 3.78D-03
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IDIUse=3 WtCom= 9.19D-01 WtEn= 8.07D-02
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Coeff-Com: -0.124D+01 0.224D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.114D+01 0.214D+01
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Gap= 0.179 Goal= None Shift= 0.000
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RMSDP=1.97D-03 MaxDP=1.65D-02 DE=-4.34D-03 OVMax= 3.36D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -14.8700684243343 Delta-E= -0.006052792893 Rises=F Damp=F
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DIIS: error= 9.30D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -14.8700684243343 IErMin= 3 ErrMin= 9.30D-04
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ErrMax= 9.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-06 BMatP= 1.21D-03
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IDIUse=3 WtCom= 9.91D-01 WtEn= 9.30D-03
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Coeff-Com: 0.660D+00-0.120D+01 0.154D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.654D+00-0.119D+01 0.154D+01
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Gap= 0.182 Goal= None Shift= 0.000
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RMSDP=2.89D-04 MaxDP=2.81D-03 DE=-6.05D-03 OVMax= 1.40D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -14.8701452562177 Delta-E= -0.000076831883 Rises=F Damp=F
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DIIS: error= 1.25D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -14.8701452562177 IErMin= 4 ErrMin= 1.25D-04
|
|
ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 9.86D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
|
|
Coeff-Com: -0.223D+00 0.408D+00-0.584D+00 0.140D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.222D+00 0.408D+00-0.583D+00 0.140D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=3.52D-05 MaxDP=3.40D-04 DE=-7.68D-05 OVMax= 1.82D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -14.8701466956946 Delta-E= -0.000001439477 Rises=F Damp=F
|
|
DIIS: error= 1.97D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -14.8701466956946 IErMin= 5 ErrMin= 1.97D-05
|
|
ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 1.32D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.163D-01-0.302D-01 0.558D-01-0.334D+00 0.129D+01
|
|
Coeff: 0.163D-01-0.302D-01 0.558D-01-0.334D+00 0.129D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=9.21D-06 MaxDP=1.02D-04 DE=-1.44D-06 OVMax= 4.12D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -14.8701467607473 Delta-E= -0.000000065053 Rises=F Damp=F
|
|
DIIS: error= 3.58D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -14.8701467607473 IErMin= 6 ErrMin= 3.58D-06
|
|
ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 5.11D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.652D-02 0.121D-01-0.229D-01 0.123D+00-0.540D+00 0.143D+01
|
|
Coeff: -0.652D-02 0.121D-01-0.229D-01 0.123D+00-0.540D+00 0.143D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=3.12D-06 MaxDP=2.86D-05 DE=-6.51D-08 OVMax= 8.42D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -14.8701467629020 Delta-E= -0.000000002155 Rises=F Damp=F
|
|
DIIS: error= 4.40D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -14.8701467629020 IErMin= 7 ErrMin= 4.40D-07
|
|
ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.56D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.352D-03-0.661D-03 0.179D-02-0.860D-02 0.487D-01-0.250D+00
|
|
Coeff-Com: 0.121D+01
|
|
Coeff: 0.352D-03-0.661D-03 0.179D-02-0.860D-02 0.487D-01-0.250D+00
|
|
Coeff: 0.121D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=4.63D-07 MaxDP=4.81D-06 DE=-2.15D-09 OVMax= 1.07D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -14.8701467629363 Delta-E= -0.000000000034 Rises=F Damp=F
|
|
DIIS: error= 3.12D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -14.8701467629363 IErMin= 8 ErrMin= 3.12D-08
|
|
ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.57D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.820D-04 0.154D-03-0.406D-03 0.169D-02-0.987D-02 0.565D-01
|
|
Coeff-Com: -0.301D+00 0.125D+01
|
|
Coeff: -0.820D-04 0.154D-03-0.406D-03 0.169D-02-0.987D-02 0.565D-01
|
|
Coeff: -0.301D+00 0.125D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=2.21D-08 MaxDP=2.26D-07 DE=-3.43D-11 OVMax= 5.60D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -14.8701467629364 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.72D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -14.8701467629364 IErMin= 9 ErrMin= 8.72D-09
|
|
ErrMax= 8.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-16 BMatP= 1.35D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.172D-04 0.313D-04-0.315D-04 0.164D-03-0.806D-04-0.509D-02
|
|
Coeff-Com: 0.419D-01-0.314D+00 0.128D+01
|
|
Coeff: -0.172D-04 0.313D-04-0.315D-04 0.164D-03-0.806D-04-0.509D-02
|
|
Coeff: 0.419D-01-0.314D+00 0.128D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=3.41D-09 MaxDP=2.62D-08 DE=-9.95D-14 OVMax= 1.24D-07
|
|
|
|
SCF Done: E(ROHF) = -14.8701467629 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.34D-08 -V/T= 1.9973
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.491107488705D+01 PE=-3.798740980460D+01 EE= 6.456057662774D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 16:03:51 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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
|
|
Range of M.O.s used for correlation: 1 46
|
|
NBasis= 46 NAE= 3 NBE= 3 NFC= 0 NFV= 0
|
|
NROrb= 46 NOA= 3 NOB= 3 NVA= 43 NVB= 43
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.11212211D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.11212211D+02
|
|
|
|
Singles contribution to E2= -0.1042612695D-15
|
|
Leave Link 801 at Fri Apr 5 16:03:51 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 3 LenV= 33342057
|
|
LASXX= 18674 LTotXX= 18674 LenRXX= 39363
|
|
LTotAB= 20689 MaxLAS= 100464 LenRXY= 0
|
|
NonZer= 58037 LenScr= 720896 LnRSAI= 100464
|
|
LnScr1= 720896 LExtra= 0 Total= 1581619
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 3 LenV= 33342057
|
|
LASXX= 18674 LTotXX= 18674 LenRXX= 36406
|
|
LTotAB= 17732 MaxLAS= 100464 LenRXY= 0
|
|
NonZer= 55080 LenScr= 720896 LnRSAI= 100464
|
|
LnScr1= 720896 LExtra= 0 Total= 1578662
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1770108380D-04 E2= -0.5807127894D-04
|
|
alpha-beta T2 = 0.3278158724D-01 E2= -0.2023783055D-01
|
|
beta-beta T2 = 0.1770108380D-04 E2= -0.5807127894D-04
|
|
ANorm= 0.1016276040D+01
|
|
E2 = -0.2035397311D-01 EUMP2 = -0.14890500736042D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14870146763D+02 E(PMP2)= -0.14890500736D+02
|
|
Leave Link 804 at Fri Apr 5 16:03:52 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=1410927.
|
|
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= 1081 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= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
MP4(R+Q)= 0.69891236D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.1948794D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0197225774
|
|
E3= -0.63375144D-02 EROMP3= -0.14896838250D+02
|
|
E4(SDQ)= -0.27148737D-02 ROMP4(SDQ)= -0.14899553124D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.19702364E-01 E(Corr)= -14.889849127
|
|
NORM(A)= 0.10151438D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 8.1654504D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0202338111
|
|
DE(Corr)= -0.25850135E-01 E(CORR)= -14.895996898 Delta=-6.15D-03
|
|
NORM(A)= 0.10160772D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 7.8179220D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0228675398
|
|
DE(Corr)= -0.26088050E-01 E(CORR)= -14.896234813 Delta=-2.38D-04
|
|
NORM(A)= 0.10217950D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 6.1289999D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0477088893
|
|
DE(Corr)= -0.27385493E-01 E(CORR)= -14.897532256 Delta=-1.30D-03
|
|
NORM(A)= 0.11356609D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.2186996D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0420403236
|
|
DE(Corr)= -0.38653609E-01 E(CORR)= -14.908800372 Delta=-1.13D-02
|
|
NORM(A)= 0.11006675D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 7.6543470D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0311592433
|
|
DE(Corr)= -0.36290175E-01 E(CORR)= -14.906436938 Delta= 2.36D-03
|
|
NORM(A)= 0.10485287D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 4.2373596D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0326629215
|
|
DE(Corr)= -0.31448915E-01 E(CORR)= -14.901595678 Delta= 4.84D-03
|
|
NORM(A)= 0.10553264D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 6.9193689D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0316841240
|
|
DE(Corr)= -0.32183313E-01 E(CORR)= -14.902330076 Delta=-7.34D-04
|
|
NORM(A)= 0.10508721D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 4.2553447D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0317329312
|
|
DE(Corr)= -0.31707949E-01 E(CORR)= -14.901854711 Delta= 4.75D-04
|
|
NORM(A)= 0.10510921D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.0403069D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0317279764
|
|
DE(Corr)= -0.31730756E-01 E(CORR)= -14.901877519 Delta=-2.28D-05
|
|
NORM(A)= 0.10510684D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 3.6490496D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0317285256
|
|
DE(Corr)= -0.31728367E-01 E(CORR)= -14.901875130 Delta= 2.39D-06
|
|
NORM(A)= 0.10510697D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 9.6102113D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0317289388
|
|
DE(Corr)= -0.31728717E-01 E(CORR)= -14.901875480 Delta=-3.51D-07
|
|
NORM(A)= 0.10510713D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 4.0724714D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0317289163
|
|
DE(Corr)= -0.31728910E-01 E(CORR)= -14.901875673 Delta=-1.93D-07
|
|
NORM(A)= 0.10510713D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.5983122D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0317289118
|
|
DE(Corr)= -0.31728917E-01 E(CORR)= -14.901875680 Delta=-6.80D-09
|
|
NORM(A)= 0.10510712D+01
|
|
CI/CC converged in 14 iterations to DelEn=-6.80D-09 Conv= 1.00D-07 ErrA1= 1.60D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 3 3 12 12 -0.104217D+00
|
|
ABAB 3 3 13 13 -0.104217D+00
|
|
Largest amplitude= 1.04D-01
|
|
Time for triples= 11.89 seconds.
|
|
T4(CCSD)= -0.66914408D-04
|
|
T5(CCSD)= 0.29859487D-06
|
|
CCSD(T)= -0.14901942296D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 15.2
|
|
(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 (SGG) (SGU) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
|
|
(PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
(PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU)
|
|
(PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG)
|
|
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
|
|
(SGG) (PIG) (PIG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -2.45113 -2.45085 -0.18013
|
|
Alpha virt. eigenvalues -- 0.00218 0.01162 0.01162 0.01196 0.01565
|
|
Alpha virt. eigenvalues -- 0.01822 0.01822 0.02832 0.04215 0.04215
|
|
Alpha virt. eigenvalues -- 0.05396 0.05786 0.07358 0.07358 0.10647
|
|
Alpha virt. eigenvalues -- 0.15525 0.17242 0.17242 0.18780 0.18780
|
|
Alpha virt. eigenvalues -- 0.19664 0.19664 0.20000 0.23532 0.23532
|
|
Alpha virt. eigenvalues -- 0.23877 0.24045 0.24045 0.28515 0.34657
|
|
Alpha virt. eigenvalues -- 0.34657 0.41164 0.50624 0.53850 0.53850
|
|
Alpha virt. eigenvalues -- 0.54539 0.54539 0.60337 0.60337 0.66597
|
|
Alpha virt. eigenvalues -- 0.68234 0.68234 0.90272
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V
|
|
Eigenvalues -- -2.45113 -2.45085 -0.18013 0.00218 0.01162
|
|
1 1 Li 1S 0.70667 0.70645 -0.12743 0.05116 0.00000
|
|
2 2S 0.00813 0.00311 0.30782 -0.11628 0.00000
|
|
3 3S -0.00474 -0.02139 0.24839 0.19357 0.00000
|
|
4 4S 0.00115 0.00403 0.01226 0.84302 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.07599
|
|
7 5PZ 0.00155 0.00816 -0.10523 -0.07269 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00504
|
|
10 6PZ -0.00087 0.00572 0.01670 -0.36719 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.49637
|
|
13 7PZ 0.00009 -0.00077 -0.01951 -0.50653 0.00000
|
|
14 8D 0 0.00070 -0.00157 0.02401 -0.00937 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 -0.00266
|
|
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 -0.00076 -0.00173 -0.03567 0.00593 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 0.00643
|
|
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 Li 1S 0.70667 -0.70645 -0.12743 -0.05116 0.00000
|
|
25 2S 0.00813 -0.00311 0.30782 0.11628 0.00000
|
|
26 3S -0.00474 0.02139 0.24839 -0.19357 0.00000
|
|
27 4S 0.00115 -0.00403 0.01226 -0.84302 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.07599
|
|
30 5PZ -0.00155 0.00816 0.10523 -0.07269 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -0.00504
|
|
33 6PZ 0.00087 0.00572 -0.01670 -0.36719 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.49637
|
|
36 7PZ -0.00009 -0.00077 0.01951 -0.50653 0.00000
|
|
37 8D 0 0.00070 0.00157 0.02401 0.00937 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00266
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00076 0.00173 -0.03567 -0.00593 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00643
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.01162 0.01196 0.01565 0.01822 0.01822
|
|
1 1 Li 1S 0.00000 0.01714 -0.04206 0.00000 0.00000
|
|
2 2S 0.00000 -0.00959 0.12226 0.00000 0.00000
|
|
3 3S 0.00000 -0.27341 0.38278 0.00000 0.00000
|
|
4 4S 0.00000 0.79159 6.13045 0.00000 0.00000
|
|
5 5PX 0.07599 0.00000 0.00000 0.01498 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.01498
|
|
7 5PZ 0.00000 0.06039 0.07019 0.00000 0.00000
|
|
8 6PX -0.00504 0.00000 0.00000 -0.15890 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.15890
|
|
10 6PZ 0.00000 -0.06241 -0.29667 0.00000 0.00000
|
|
11 7PX 0.49637 0.00000 0.00000 2.74706 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 2.74706
|
|
13 7PZ 0.00000 1.63020 -1.51914 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.01480 -0.02004 0.00000 0.00000
|
|
15 8D+1 -0.00266 0.00000 0.00000 -0.01490 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01490
|
|
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 0.03867 0.04824 0.00000 0.00000
|
|
20 9D+1 0.00643 0.00000 0.00000 0.04723 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.04723
|
|
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 Li 1S 0.00000 0.01714 0.04206 0.00000 0.00000
|
|
25 2S 0.00000 -0.00959 -0.12226 0.00000 0.00000
|
|
26 3S 0.00000 -0.27341 -0.38278 0.00000 0.00000
|
|
27 4S 0.00000 0.79159 -6.13045 0.00000 0.00000
|
|
28 5PX 0.07599 0.00000 0.00000 -0.01498 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.01498
|
|
30 5PZ 0.00000 -0.06039 0.07019 0.00000 0.00000
|
|
31 6PX -0.00504 0.00000 0.00000 0.15890 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.15890
|
|
33 6PZ 0.00000 0.06241 -0.29667 0.00000 0.00000
|
|
34 7PX 0.49637 0.00000 0.00000 -2.74706 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -2.74706
|
|
36 7PZ 0.00000 -1.63020 -1.51914 0.00000 0.00000
|
|
37 8D 0 0.00000 -0.01480 0.02004 0.00000 0.00000
|
|
38 8D+1 0.00266 0.00000 0.00000 -0.01490 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01490
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.03867 -0.04824 0.00000 0.00000
|
|
43 9D+1 -0.00643 0.00000 0.00000 0.04723 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.04723
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 0.02832 0.04215 0.04215 0.05396 0.05786
|
|
1 1 Li 1S -0.04605 0.00000 0.00000 0.06082 -0.00901
|
|
2 2S -0.03475 0.00000 0.00000 -0.10357 -0.06614
|
|
3 3S 0.57028 0.00000 0.00000 1.90489 0.91736
|
|
4 4S -0.41145 0.00000 0.00000 11.21221 -0.60827
|
|
5 5PX 0.00000 0.00000 0.12907 0.00000 0.00000
|
|
6 5PY 0.00000 0.12907 0.00000 0.00000 0.00000
|
|
7 5PZ -0.04711 0.00000 0.00000 -0.08083 0.11390
|
|
8 6PX 0.00000 0.00000 0.55771 0.00000 0.00000
|
|
9 6PY 0.00000 0.55771 0.00000 0.00000 0.00000
|
|
10 6PZ -0.09347 0.00000 0.00000 -2.35808 0.99220
|
|
11 7PX 0.00000 0.00000 -0.36084 0.00000 0.00000
|
|
12 7PY 0.00000 -0.36084 0.00000 0.00000 0.00000
|
|
13 7PZ 1.40173 0.00000 0.00000 -1.60731 -0.53822
|
|
14 8D 0 0.02266 0.00000 0.00000 -0.08487 0.03196
|
|
15 8D+1 0.00000 0.00000 -0.02691 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.02691 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 -0.03170 0.00000 0.00000 0.15407 -0.06664
|
|
20 9D+1 0.00000 0.00000 0.04836 0.00000 0.00000
|
|
21 9D-1 0.00000 0.04836 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 Li 1S -0.04605 0.00000 0.00000 -0.06082 -0.00901
|
|
25 2S -0.03475 0.00000 0.00000 0.10357 -0.06614
|
|
26 3S 0.57028 0.00000 0.00000 -1.90489 0.91736
|
|
27 4S -0.41145 0.00000 0.00000 -11.21221 -0.60827
|
|
28 5PX 0.00000 0.00000 0.12907 0.00000 0.00000
|
|
29 5PY 0.00000 0.12907 0.00000 0.00000 0.00000
|
|
30 5PZ 0.04711 0.00000 0.00000 -0.08083 -0.11390
|
|
31 6PX 0.00000 0.00000 0.55771 0.00000 0.00000
|
|
32 6PY 0.00000 0.55771 0.00000 0.00000 0.00000
|
|
33 6PZ 0.09347 0.00000 0.00000 -2.35808 -0.99220
|
|
34 7PX 0.00000 0.00000 -0.36084 0.00000 0.00000
|
|
35 7PY 0.00000 -0.36084 0.00000 0.00000 0.00000
|
|
36 7PZ -1.40173 0.00000 0.00000 -1.60731 0.53822
|
|
37 8D 0 0.02266 0.00000 0.00000 0.08487 0.03196
|
|
38 8D+1 0.00000 0.00000 0.02691 0.00000 0.00000
|
|
39 8D-1 0.00000 0.02691 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.03170 0.00000 0.00000 -0.15407 -0.06664
|
|
43 9D+1 0.00000 0.00000 -0.04836 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.04836 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- 0.07358 0.07358 0.10647 0.15525 0.17242
|
|
1 1 Li 1S 0.00000 0.00000 -0.11076 0.04238 0.00000
|
|
2 2S 0.00000 0.00000 -0.11115 0.40966 0.00000
|
|
3 3S 0.00000 0.00000 9.28359 -0.25908 0.00000
|
|
4 4S 0.00000 0.00000 6.67002 -0.04531 0.00000
|
|
5 5PX 0.00000 0.06238 0.00000 0.00000 0.73500
|
|
6 5PY 0.06238 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.04303 -0.73167 0.00000
|
|
8 6PX 0.00000 1.60450 0.00000 0.00000 -0.66155
|
|
9 6PY 1.60450 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -5.45713 1.12630 0.00000
|
|
11 7PX 0.00000 -1.16711 0.00000 0.00000 0.19276
|
|
12 7PY -1.16711 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.65168 -0.63455 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.15370 -0.01579 0.00000
|
|
15 8D+1 0.00000 0.08619 0.00000 0.00000 0.14210
|
|
16 8D-1 0.08619 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 0.00000 0.38603 -0.08673 0.00000
|
|
20 9D+1 0.00000 -0.18003 0.00000 0.00000 -0.30960
|
|
21 9D-1 -0.18003 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 Li 1S 0.00000 0.00000 0.11076 0.04238 0.00000
|
|
25 2S 0.00000 0.00000 0.11115 0.40966 0.00000
|
|
26 3S 0.00000 0.00000 -9.28359 -0.25908 0.00000
|
|
27 4S 0.00000 0.00000 -6.67002 -0.04531 0.00000
|
|
28 5PX 0.00000 -0.06238 0.00000 0.00000 0.73500
|
|
29 5PY -0.06238 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.04303 0.73167 0.00000
|
|
31 6PX 0.00000 -1.60450 0.00000 0.00000 -0.66155
|
|
32 6PY -1.60450 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -5.45713 -1.12630 0.00000
|
|
34 7PX 0.00000 1.16711 0.00000 0.00000 0.19276
|
|
35 7PY 1.16711 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.65168 0.63455 0.00000
|
|
37 8D 0 0.00000 0.00000 0.15370 -0.01579 0.00000
|
|
38 8D+1 0.00000 0.08619 0.00000 0.00000 -0.14210
|
|
39 8D-1 0.08619 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.38603 -0.08673 0.00000
|
|
43 9D+1 0.00000 -0.18003 0.00000 0.00000 0.30960
|
|
44 9D-1 -0.18003 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.17242 0.18780 0.18780 0.19664 0.19664
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.53881 0.00000
|
|
6 5PY 0.73500 0.00000 0.00000 0.00000 -0.53881
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 1.59642 0.00000
|
|
9 6PY -0.66155 0.00000 0.00000 0.00000 1.59642
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.69722 0.00000
|
|
12 7PY 0.19276 0.00000 0.00000 0.00000 -0.69722
|
|
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 0.26717 0.00000
|
|
16 8D-1 0.14210 0.00000 0.00000 0.00000 0.26717
|
|
17 8D+2 0.00000 -0.35420 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.35420 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -1.02462 0.00000
|
|
21 9D-1 -0.30960 0.00000 0.00000 0.00000 -1.02462
|
|
22 9D+2 0.00000 0.87554 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.87554 0.00000 0.00000
|
|
24 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.53881 0.00000
|
|
29 5PY 0.73500 0.00000 0.00000 0.00000 0.53881
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -1.59642 0.00000
|
|
32 6PY -0.66155 0.00000 0.00000 0.00000 -1.59642
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.69722 0.00000
|
|
35 7PY 0.19276 0.00000 0.00000 0.00000 0.69722
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.26717 0.00000
|
|
39 8D-1 -0.14210 0.00000 0.00000 0.00000 0.26717
|
|
40 8D+2 0.00000 -0.35420 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 -0.35420 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -1.02462 0.00000
|
|
44 9D-1 0.30960 0.00000 0.00000 0.00000 -1.02462
|
|
45 9D+2 0.00000 0.87554 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.87554 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(SGG)--V (PIU)--V (PIU)--V (SGU)--V (DLTU)--
|
|
Eigenvalues -- 0.20000 0.23532 0.23532 0.23877 0.24045
|
|
1 1 Li 1S 0.02679 0.00000 0.00000 0.09584 0.00000
|
|
2 2S -0.93288 0.00000 0.00000 0.45245 0.00000
|
|
3 3S 1.47343 0.00000 0.00000 2.75418 0.00000
|
|
4 4S -0.52681 0.00000 0.00000 4.61699 0.00000
|
|
5 5PX 0.00000 0.00000 0.54565 0.00000 0.00000
|
|
6 5PY 0.00000 0.54565 0.00000 0.00000 0.00000
|
|
7 5PZ -0.37156 0.00000 0.00000 0.37298 0.00000
|
|
8 6PX 0.00000 0.00000 -0.25845 0.00000 0.00000
|
|
9 6PY 0.00000 -0.25845 0.00000 0.00000 0.00000
|
|
10 6PZ 0.60721 0.00000 0.00000 -2.31569 0.00000
|
|
11 7PX 0.00000 0.00000 0.05098 0.00000 0.00000
|
|
12 7PY 0.00000 0.05098 0.00000 0.00000 0.00000
|
|
13 7PZ 0.02961 0.00000 0.00000 -0.56150 0.00000
|
|
14 8D 0 0.21006 0.00000 0.00000 -0.40331 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.35844 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.35844 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.46223
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.67655 0.00000 0.00000 1.14096 0.00000
|
|
20 9D+1 0.00000 0.00000 0.95856 0.00000 0.00000
|
|
21 9D-1 0.00000 0.95856 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 1.32931
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Li 1S 0.02679 0.00000 0.00000 -0.09584 0.00000
|
|
25 2S -0.93288 0.00000 0.00000 -0.45245 0.00000
|
|
26 3S 1.47343 0.00000 0.00000 -2.75418 0.00000
|
|
27 4S -0.52681 0.00000 0.00000 -4.61699 0.00000
|
|
28 5PX 0.00000 0.00000 0.54565 0.00000 0.00000
|
|
29 5PY 0.00000 0.54565 0.00000 0.00000 0.00000
|
|
30 5PZ 0.37156 0.00000 0.00000 0.37298 0.00000
|
|
31 6PX 0.00000 0.00000 -0.25845 0.00000 0.00000
|
|
32 6PY 0.00000 -0.25845 0.00000 0.00000 0.00000
|
|
33 6PZ -0.60721 0.00000 0.00000 -2.31569 0.00000
|
|
34 7PX 0.00000 0.00000 0.05098 0.00000 0.00000
|
|
35 7PY 0.00000 0.05098 0.00000 0.00000 0.00000
|
|
36 7PZ -0.02961 0.00000 0.00000 -0.56150 0.00000
|
|
37 8D 0 0.21006 0.00000 0.00000 0.40331 0.00000
|
|
38 8D+1 0.00000 0.00000 0.35844 0.00000 0.00000
|
|
39 8D-1 0.00000 0.35844 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.46223
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.67655 0.00000 0.00000 -1.14096 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.95856 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.95856 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 -1.32931
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(DLTU)-- (SGU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 0.24045 0.28515 0.34657 0.34657 0.41164
|
|
1 1 Li 1S 0.00000 -0.06289 0.00000 0.00000 0.28997
|
|
2 2S 0.00000 -1.57376 0.00000 0.00000 1.98825
|
|
3 3S 0.00000 10.64163 0.00000 0.00000 -1.44119
|
|
4 4S 0.00000 0.21261 0.00000 0.00000 0.18280
|
|
5 5PX 0.00000 0.00000 -1.25969 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -1.25969 0.00000
|
|
7 5PZ 0.00000 -0.81506 0.00000 0.00000 0.00877
|
|
8 6PX 0.00000 0.00000 -0.76323 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.76323 0.00000
|
|
10 6PZ 0.00000 -3.91881 0.00000 0.00000 0.97784
|
|
11 7PX 0.00000 0.00000 0.19716 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.19716 0.00000
|
|
13 7PZ 0.00000 0.13092 0.00000 0.00000 -0.44499
|
|
14 8D 0 0.00000 -0.21257 0.00000 0.00000 0.08911
|
|
15 8D+1 0.00000 0.00000 -0.58215 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.58215 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.46223 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.82404 0.00000 0.00000 -1.30332
|
|
20 9D+1 0.00000 0.00000 2.05641 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 2.05641 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 1.32931 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Li 1S 0.00000 0.06289 0.00000 0.00000 0.28997
|
|
25 2S 0.00000 1.57376 0.00000 0.00000 1.98825
|
|
26 3S 0.00000 -10.64163 0.00000 0.00000 -1.44119
|
|
27 4S 0.00000 -0.21261 0.00000 0.00000 0.18280
|
|
28 5PX 0.00000 0.00000 1.25969 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 1.25969 0.00000
|
|
30 5PZ 0.00000 -0.81506 0.00000 0.00000 -0.00877
|
|
31 6PX 0.00000 0.00000 0.76323 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.76323 0.00000
|
|
33 6PZ 0.00000 -3.91881 0.00000 0.00000 -0.97784
|
|
34 7PX 0.00000 0.00000 -0.19716 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 -0.19716 0.00000
|
|
36 7PZ 0.00000 0.13092 0.00000 0.00000 0.44499
|
|
37 8D 0 0.00000 0.21257 0.00000 0.00000 0.08911
|
|
38 8D+1 0.00000 0.00000 -0.58215 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.58215 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.46223 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.82404 0.00000 0.00000 -1.30332
|
|
43 9D+1 0.00000 0.00000 2.05641 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 2.05641 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 -1.32931 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (PIU)--V (PIU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.50624 0.53850 0.53850 0.54539 0.54539
|
|
1 1 Li 1S 0.09126 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.89649 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 4.94302 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.11299 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.04223 0.00000 0.00000
|
|
6 5PY 0.00000 -0.04223 0.00000 0.00000 0.00000
|
|
7 5PZ -0.98108 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.05007 0.00000 0.00000
|
|
9 6PY 0.00000 -0.05007 0.00000 0.00000 0.00000
|
|
10 6PZ -2.59910 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.02511 0.00000 0.00000
|
|
12 7PY 0.00000 0.02511 0.00000 0.00000 0.00000
|
|
13 7PZ -0.35027 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -1.67735 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 1.32907 0.00000 0.00000
|
|
16 8D-1 0.00000 1.32907 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.38314 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.38314
|
|
19 9D 0 2.08321 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -1.10324 0.00000 0.00000
|
|
21 9D-1 0.00000 -1.10324 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.99620 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.99620
|
|
24 2 Li 1S -0.09126 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.89649 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -4.94302 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -3.11299 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 -0.04223 0.00000 0.00000
|
|
29 5PY 0.00000 -0.04223 0.00000 0.00000 0.00000
|
|
30 5PZ -0.98108 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 -0.05007 0.00000 0.00000
|
|
32 6PY 0.00000 -0.05007 0.00000 0.00000 0.00000
|
|
33 6PZ -2.59910 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.02511 0.00000 0.00000
|
|
35 7PY 0.00000 0.02511 0.00000 0.00000 0.00000
|
|
36 7PZ -0.35027 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 1.67735 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 -1.32907 0.00000 0.00000
|
|
39 8D-1 0.00000 -1.32907 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 1.38314 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 1.38314
|
|
42 9D 0 -2.08321 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 1.10324 0.00000 0.00000
|
|
44 9D-1 0.00000 1.10324 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 -0.99620 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.99620
|
|
41 42 43 44 45
|
|
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.60337 0.60337 0.66597 0.68234 0.68234
|
|
1 1 Li 1S 0.00000 0.00000 -0.20472 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.23960 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.65691 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.01361 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.02275
|
|
6 5PY 0.00000 0.00000 0.00000 0.02275 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.08801 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.84664
|
|
9 6PY 0.00000 0.00000 0.00000 0.84664 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.81090 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.27867
|
|
12 7PY 0.00000 0.00000 0.00000 -0.27867 0.00000
|
|
13 7PZ 0.00000 0.00000 0.21465 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -1.62845 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 2.02271
|
|
16 8D-1 0.00000 0.00000 0.00000 2.02271 0.00000
|
|
17 8D+2 1.58256 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 1.58256 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 2.07313 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -1.85579
|
|
21 9D-1 0.00000 0.00000 0.00000 -1.85579 0.00000
|
|
22 9D+2 -1.33745 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -1.33745 0.00000 0.00000 0.00000
|
|
24 2 Li 1S 0.00000 0.00000 -0.20472 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -1.23960 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 0.65691 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 0.01361 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.02275
|
|
29 5PY 0.00000 0.00000 0.00000 -0.02275 0.00000
|
|
30 5PZ 0.00000 0.00000 0.08801 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.84664
|
|
32 6PY 0.00000 0.00000 0.00000 -0.84664 0.00000
|
|
33 6PZ 0.00000 0.00000 0.81090 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.27867
|
|
35 7PY 0.00000 0.00000 0.00000 0.27867 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.21465 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -1.62845 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 2.02271
|
|
39 8D-1 0.00000 0.00000 0.00000 2.02271 0.00000
|
|
40 8D+2 -1.58256 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 -1.58256 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 2.07313 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -1.85579
|
|
44 9D-1 0.00000 0.00000 0.00000 -1.85579 0.00000
|
|
45 9D+2 1.33745 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 1.33745 0.00000 0.00000 0.00000
|
|
46
|
|
(SGU)--V
|
|
Eigenvalues -- 0.90272
|
|
1 1 Li 1S 0.26239
|
|
2 2S 2.85877
|
|
3 3S -2.39566
|
|
4 4S -1.40119
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ -2.68943
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ 1.38138
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ 0.13887
|
|
14 8D 0 1.88603
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 9D 0 -0.61195
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000
|
|
23 9D-2 0.00000
|
|
24 2 Li 1S -0.26239
|
|
25 2S -2.85877
|
|
26 3S 2.39566
|
|
27 4S 1.40119
|
|
28 5PX 0.00000
|
|
29 5PY 0.00000
|
|
30 5PZ -2.68943
|
|
31 6PX 0.00000
|
|
32 6PY 0.00000
|
|
33 6PZ 1.38138
|
|
34 7PX 0.00000
|
|
35 7PY 0.00000
|
|
36 7PZ 0.13887
|
|
37 8D 0 -1.88603
|
|
38 8D+1 0.00000
|
|
39 8D-1 0.00000
|
|
40 8D+2 0.00000
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.61195
|
|
43 9D+1 0.00000
|
|
44 9D-1 0.00000
|
|
45 9D+2 0.00000
|
|
46 9D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.01469
|
|
2 2S -0.03129 0.09483
|
|
3 3S -0.05011 0.07636 0.06218
|
|
4 4S 0.00210 0.00380 0.00295 0.00017
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.02027 -0.03236 -0.02632 -0.00126 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00130 0.00515 0.00403 0.00023 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00201 -0.00601 -0.00483 -0.00024 0.00000
|
|
14 8D 0 -0.00367 0.00739 0.00599 0.00029 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
|
|
19 9D 0 0.00278 -0.01099 -0.00882 -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 0.00000
|
|
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 Li 1S 0.01654 -0.03568 -0.01989 -0.00360 0.00000
|
|
25 2S -0.03568 0.09481 0.07649 0.00377 0.00000
|
|
26 3S -0.01989 0.07649 0.06126 0.00313 0.00000
|
|
27 4S -0.00360 0.00377 0.00313 0.00014 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00874 0.03241 0.02597 0.00132 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00678 -0.00512 -0.00428 -0.00018 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00309 0.00600 0.00486 0.00024 0.00000
|
|
37 8D 0 -0.00146 0.00740 0.00593 0.00030 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00523 -0.01098 -0.00889 -0.00043 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.01114
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.00171 0.00000 0.00000 0.00031
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00205 0.00000 0.00000 -0.00033
|
|
14 8D 0 0.00000 -0.00254 0.00000 0.00000 0.00039
|
|
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
|
|
19 9D 0 0.00000 0.00374 0.00000 0.00000 -0.00061
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 Li 1S 0.00000 0.00874 0.00000 0.00000 -0.00678
|
|
25 2S 0.00000 -0.03241 0.00000 0.00000 0.00512
|
|
26 3S 0.00000 -0.02597 0.00000 0.00000 0.00428
|
|
27 4S 0.00000 -0.00132 0.00000 0.00000 0.00018
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 -0.01101 0.00000 0.00000 0.00181
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00181 0.00000 0.00000 -0.00025
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 -0.00206 0.00000 0.00000 0.00032
|
|
37 8D 0 0.00000 -0.00251 0.00000 0.00000 0.00041
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00377 0.00000 0.00000 -0.00059
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00038
|
|
14 8D 0 0.00000 0.00000 -0.00047 0.00058
|
|
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
|
|
19 9D 0 0.00000 0.00000 0.00070 -0.00085 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 0.00000
|
|
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 Li 1S 0.00000 0.00000 0.00309 -0.00146 0.00000
|
|
25 2S 0.00000 0.00000 -0.00600 0.00740 0.00000
|
|
26 3S 0.00000 0.00000 -0.00486 0.00593 0.00000
|
|
27 4S 0.00000 0.00000 -0.00024 0.00030 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00206 0.00251 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00032 -0.00041 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00038 0.00047 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00047 0.00057 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00069 -0.00086 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
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 0.00128
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 Li 1S 0.00000 0.00000 0.00000 0.00523 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.01098 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00889 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00377 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00059 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00069 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00127 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 Li 1S 0.00000 0.00000 0.00000 1.01469
|
|
25 2S 0.00000 0.00000 0.00000 -0.03129 0.09483
|
|
26 3S 0.00000 0.00000 0.00000 -0.05011 0.07636
|
|
27 4S 0.00000 0.00000 0.00000 0.00210 0.00380
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.02027 0.03236
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00130 -0.00515
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00201 0.00601
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00367 0.00739
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00278 -0.01099
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.06218
|
|
27 4S 0.00295 0.00017
|
|
28 5PX 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.02632 0.00126 0.00000 0.00000 0.01114
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.00403 -0.00023 0.00000 0.00000 -0.00171
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00483 0.00024 0.00000 0.00000 0.00205
|
|
37 8D 0 0.00599 0.00029 0.00000 0.00000 0.00254
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00882 -0.00045 0.00000 0.00000 -0.00374
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.00000
|
|
32 6PY 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00031
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00038
|
|
37 8D 0 0.00047 0.00058
|
|
38 8D+1 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00070 -0.00085 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00128
|
|
43 9D+1 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.01469
|
|
2 2S -0.03129 0.09483
|
|
3 3S -0.05011 0.07636 0.06218
|
|
4 4S 0.00210 0.00380 0.00295 0.00017
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.02027 -0.03236 -0.02632 -0.00126 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00130 0.00515 0.00403 0.00023 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00201 -0.00601 -0.00483 -0.00024 0.00000
|
|
14 8D 0 -0.00367 0.00739 0.00599 0.00029 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
|
|
19 9D 0 0.00278 -0.01099 -0.00882 -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 0.00000
|
|
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 Li 1S 0.01654 -0.03568 -0.01989 -0.00360 0.00000
|
|
25 2S -0.03568 0.09481 0.07649 0.00377 0.00000
|
|
26 3S -0.01989 0.07649 0.06126 0.00313 0.00000
|
|
27 4S -0.00360 0.00377 0.00313 0.00014 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00874 0.03241 0.02597 0.00132 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00678 -0.00512 -0.00428 -0.00018 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00309 0.00600 0.00486 0.00024 0.00000
|
|
37 8D 0 -0.00146 0.00740 0.00593 0.00030 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00523 -0.01098 -0.00889 -0.00043 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.01114
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.00171 0.00000 0.00000 0.00031
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00205 0.00000 0.00000 -0.00033
|
|
14 8D 0 0.00000 -0.00254 0.00000 0.00000 0.00039
|
|
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
|
|
19 9D 0 0.00000 0.00374 0.00000 0.00000 -0.00061
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 Li 1S 0.00000 0.00874 0.00000 0.00000 -0.00678
|
|
25 2S 0.00000 -0.03241 0.00000 0.00000 0.00512
|
|
26 3S 0.00000 -0.02597 0.00000 0.00000 0.00428
|
|
27 4S 0.00000 -0.00132 0.00000 0.00000 0.00018
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 -0.01101 0.00000 0.00000 0.00181
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00181 0.00000 0.00000 -0.00025
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 -0.00206 0.00000 0.00000 0.00032
|
|
37 8D 0 0.00000 -0.00251 0.00000 0.00000 0.00041
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00377 0.00000 0.00000 -0.00059
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00038
|
|
14 8D 0 0.00000 0.00000 -0.00047 0.00058
|
|
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
|
|
19 9D 0 0.00000 0.00000 0.00070 -0.00085 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 0.00000
|
|
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 Li 1S 0.00000 0.00000 0.00309 -0.00146 0.00000
|
|
25 2S 0.00000 0.00000 -0.00600 0.00740 0.00000
|
|
26 3S 0.00000 0.00000 -0.00486 0.00593 0.00000
|
|
27 4S 0.00000 0.00000 -0.00024 0.00030 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00206 0.00251 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00032 -0.00041 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00038 0.00047 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00047 0.00057 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00069 -0.00086 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
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 0.00128
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 Li 1S 0.00000 0.00000 0.00000 0.00523 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.01098 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00889 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00377 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00059 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00069 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00127 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 Li 1S 0.00000 0.00000 0.00000 1.01469
|
|
25 2S 0.00000 0.00000 0.00000 -0.03129 0.09483
|
|
26 3S 0.00000 0.00000 0.00000 -0.05011 0.07636
|
|
27 4S 0.00000 0.00000 0.00000 0.00210 0.00380
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.02027 0.03236
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00130 -0.00515
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00201 0.00601
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00367 0.00739
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00278 -0.01099
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.06218
|
|
27 4S 0.00295 0.00017
|
|
28 5PX 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.02632 0.00126 0.00000 0.00000 0.01114
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.00403 -0.00023 0.00000 0.00000 -0.00171
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00483 0.00024 0.00000 0.00000 0.00205
|
|
37 8D 0 0.00599 0.00029 0.00000 0.00000 0.00254
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00882 -0.00045 0.00000 0.00000 -0.00374
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.00000
|
|
32 6PY 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00031
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00038
|
|
37 8D 0 0.00047 0.00058
|
|
38 8D+1 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00070 -0.00085 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00128
|
|
43 9D+1 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 2.02939
|
|
2 2S -0.00816 0.18966
|
|
3 3S -0.01583 0.13152 0.12436
|
|
4 4S 0.00028 0.00377 0.00462 0.00034
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000
|
|
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 0.00000
|
|
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
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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 Li 1S 0.00000 -0.00388 -0.00306 -0.00039 0.00000
|
|
25 2S -0.00388 0.07686 0.07781 0.00306 0.00000
|
|
26 3S -0.00306 0.07781 0.08456 0.00410 0.00000
|
|
27 4S -0.00039 0.00306 0.00410 0.00024 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00193 0.03140 0.01787 0.00027 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00161 -0.00618 -0.00519 -0.00011 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00020 0.00286 0.00356 0.00019 0.00000
|
|
37 8D 0 -0.00040 0.00403 0.00114 0.00001 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00202 -0.00875 -0.00306 -0.00002 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.02229
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.00215 0.00000 0.00000 0.00062
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00069 0.00000 0.00000 -0.00036
|
|
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
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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 Li 1S 0.00000 -0.00193 0.00000 0.00000 0.00161
|
|
25 2S 0.00000 0.03140 0.00000 0.00000 -0.00618
|
|
26 3S 0.00000 0.01787 0.00000 0.00000 -0.00519
|
|
27 4S 0.00000 0.00027 0.00000 0.00000 -0.00011
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00804 0.00000 0.00000 0.00004
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00004 0.00000 0.00000 -0.00013
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 -0.00043 0.00000 0.00000 0.00024
|
|
37 8D 0 0.00000 0.00077 0.00000 0.00000 0.00007
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00018 0.00000 0.00000 -0.00021
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00076
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00116
|
|
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
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.00151 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 0.00000
|
|
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 Li 1S 0.00000 0.00000 -0.00020 -0.00040 0.00000
|
|
25 2S 0.00000 0.00000 0.00286 0.00403 0.00000
|
|
26 3S 0.00000 0.00000 0.00356 0.00114 0.00000
|
|
27 4S 0.00000 0.00000 0.00019 0.00001 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00043 0.00077 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00024 0.00007 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00060 -0.00001 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00001 0.00005 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00005 0.00012 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
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 0.00255
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 Li 1S 0.00000 0.00000 0.00000 0.00202 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00875 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00306 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 Li 1S 0.00000 0.00000 0.00000 2.02939
|
|
25 2S 0.00000 0.00000 0.00000 -0.00816 0.18966
|
|
26 3S 0.00000 0.00000 0.00000 -0.01583 0.13152
|
|
27 4S 0.00000 0.00000 0.00000 0.00028 0.00377
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.12436
|
|
27 4S 0.00462 0.00034
|
|
28 5PX 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.02229
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00215
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.00000
|
|
32 6PY 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00062
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00076
|
|
37 8D 0 0.00000 0.00116
|
|
38 8D+1 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00151 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00255
|
|
43 9D+1 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.99946 0.99973 0.99973 0.00000
|
|
2 2S 0.49399 0.24699 0.24699 0.00000
|
|
3 3S 0.42239 0.21119 0.21119 0.00000
|
|
4 4S 0.01637 0.00818 0.00818 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.07668 0.03834 0.03834 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01175 -0.00588 -0.00588 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00673 0.00337 0.00337 0.00000
|
|
14 8D 0 0.00543 0.00271 0.00271 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 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 -0.00929 -0.00465 -0.00465 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 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 Li 1S 1.99946 0.99973 0.99973 0.00000
|
|
25 2S 0.49399 0.24699 0.24699 0.00000
|
|
26 3S 0.42239 0.21119 0.21119 0.00000
|
|
27 4S 0.01637 0.00818 0.00818 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.07668 0.03834 0.03834 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.01175 -0.00588 -0.00588 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00673 0.00337 0.00337 0.00000
|
|
37 8D 0 0.00543 0.00271 0.00271 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00929 -0.00465 -0.00465 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.596865 0.403135
|
|
2 Li 0.403135 2.596865
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 Li 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 Li 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 Li 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 66.3713
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.7261 YY= -16.7261 ZZ= -2.4653
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.7536 YY= -4.7536 ZZ= 9.5072
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -90.3997 YYYY= -90.3997 ZZZZ= -122.2130 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -30.1332 XXZZ= -41.9735 YYZZ= -41.9735
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.750130491837D+00 E-N=-3.798740984972D+01 KE= 1.491107488705D+01
|
|
Symmetry AG KE= 7.685414751570D+00
|
|
Symmetry B1G KE= 2.351078410294D-52
|
|
Symmetry B2G KE= 1.851139355279D-33
|
|
Symmetry B3G KE= 1.851139355279D-33
|
|
Symmetry AU KE= 1.677910428941D-52
|
|
Symmetry B1U KE= 7.225660135482D+00
|
|
Symmetry B2U KE= 4.248335141056D-35
|
|
Symmetry B3U KE= 4.248335141056D-35
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -2.451132 3.610535
|
|
2 (SGU)--O -2.450848 3.612830
|
|
3 (SGG)--O -0.180130 0.232172
|
|
4 (SGU)--V 0.002182 0.055286
|
|
5 (PIU)--V 0.011616 0.017190
|
|
6 (PIU)--V 0.011616 0.017190
|
|
7 (SGG)--V 0.011962 0.020348
|
|
8 (SGU)--V 0.015650 0.052702
|
|
9 (PIG)--V 0.018220 0.019003
|
|
10 (PIG)--V 0.018220 0.019003
|
|
11 (SGG)--V 0.028321 0.046655
|
|
12 (PIU)--V 0.042154 0.079262
|
|
13 (PIU)--V 0.042154 0.079262
|
|
14 (SGU)--V 0.053959 0.106174
|
|
15 (SGG)--V 0.057861 0.098129
|
|
16 (PIG)--V 0.073585 0.089851
|
|
17 (PIG)--V 0.073585 0.089851
|
|
18 (SGU)--V 0.106472 0.194362
|
|
19 (SGG)--V 0.155254 0.274768
|
|
20 (PIU)--V 0.172418 0.281315
|
|
21 (PIU)--V 0.172418 0.281315
|
|
22 (DLTG)--V 0.187803 0.198194
|
|
23 (DLTG)--V 0.187803 0.198194
|
|
24 (PIG)--V 0.196642 0.286167
|
|
25 (PIG)--V 0.196642 0.286167
|
|
26 (SGG)--V 0.199996 0.314299
|
|
27 (PIU)--V 0.235317 0.277695
|
|
28 (PIU)--V 0.235317 0.277695
|
|
29 (SGU)--V 0.238770 0.317058
|
|
30 (DLTU)--V 0.240447 0.253537
|
|
31 (DLTU)--V 0.240447 0.253537
|
|
32 (SGU)--V 0.285146 0.397055
|
|
33 (PIG)--V 0.346569 0.478701
|
|
34 (PIG)--V 0.346569 0.478701
|
|
35 (SGG)--V 0.411638 0.586540
|
|
36 (SGU)--V 0.506237 0.658398
|
|
37 (PIU)--V 0.538503 0.618213
|
|
38 (PIU)--V 0.538503 0.618213
|
|
39 (DLTG)--V 0.545390 0.614126
|
|
40 (DLTG)--V 0.545390 0.614126
|
|
41 (DLTU)--V 0.603371 0.679138
|
|
42 (DLTU)--V 0.603371 0.679138
|
|
43 (SGG)--V 0.665972 0.828932
|
|
44 (PIG)--V 0.682343 0.770681
|
|
45 (PIG)--V 0.682343 0.770681
|
|
46 (SGU)--V 0.902721 1.246647
|
|
Total kinetic energy from orbitals= 1.491107488705D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Li(7) 0.00000 0.00000 0.00000 0.00000
|
|
2 Li(7) 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 Li(7) 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 Li(7) 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 16:04:41 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Li2\LOOS\05-Apr-201
|
|
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
|
|
\\G2\\0,1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=
|
|
-14.8701468\MP2=-14.8905007\MP3=-14.8968383\PUHF=-14.8701468\PMP2-0=-1
|
|
4.8905007\MP4SDQ=-14.8995531\CCSD=-14.9018757\CCSD(T)=-14.9019423\RMSD
|
|
=3.411e-09\PG=D*H [C*(Li1.Li1)]\\@
|
|
|
|
|
|
Experience is what you get when you don't get what you want.
|
|
-- Dan Stanford
|
|
Job cpu time: 0 days 0 hours 0 minutes 16.7 seconds.
|
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:04:41 2019.
|