2039 lines
123 KiB
Plaintext
2039 lines
123 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=LiF.inp
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Output=LiF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7417.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7418.
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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 16:04:41 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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F 1 LiF
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Variables:
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LiF 1.5636
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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 19
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AtmWgt= 7.0160045 18.9984033
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 0.0000000
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NMagM= 3.2564240 2.6288670
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AtZNuc= 3.0000000 9.0000000
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Leave Link 101 at Fri Apr 5 16:04:41 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 9 0 0.000000 0.000000 1.563596
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---------------------------------------------------------------------
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Stoichiometry FLi
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Framework group C*V[C*(LiF)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 -1.172697
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2 9 0 0.000000 0.000000 0.390899
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
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Leave Link 202 at Fri Apr 5 16:04:41 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: 5 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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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0.7236143000D-01 0.1000000000D+01
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Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 0.738691890268
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0.1471000000D+05 0.7229535153D-03
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0.2207000000D+04 0.5569055564D-02
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0.5028000000D+03 0.2834429748D-01
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0.1426000000D+03 0.1067956983D+00
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0.4647000000D+02 0.2878097307D+00
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0.1670000000D+02 0.4517054881D+00
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0.6356000000D+01 0.2668829077D+00
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Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 0.738691890268
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0.1471000000D+05 0.9329717475D-05
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0.5028000000D+03 0.3153039638D-03
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0.1426000000D+03 -0.3125687006D-02
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0.4647000000D+02 -0.1184270573D-01
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0.1670000000D+02 -0.1257376908D+00
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0.6356000000D+01 -0.9650219096D-01
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0.1316000000D+01 0.1094036315D+01
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Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 0.738691890268
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0.3897000000D+00 0.1000000000D+01
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Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.738691890268
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0.9863000000D-01 0.1000000000D+01
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Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 0.738691890268
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0.2267000000D+02 0.6483402149D-01
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0.4977000000D+01 0.3405353598D+00
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0.1347000000D+01 0.7346464068D+00
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Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 0.738691890268
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0.3471000000D+00 0.1000000000D+01
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Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 0.738691890268
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0.8502000000D-01 0.1000000000D+01
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Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.738691890268
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0.1640000000D+01 0.1000000000D+01
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Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 0.738691890268
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0.4640000000D+00 0.1000000000D+01
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There are 26 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 22 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 10 symmetry adapted basis functions of B1 symmetry.
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There are 10 symmetry adapted basis functions of B2 symmetry.
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46 basis functions, 85 primitive gaussians, 50 cartesian basis functions
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6 alpha electrons 6 beta electrons
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nuclear repulsion energy 9.1377746107 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 46 RedAO= T EigKep= 9.76D-03 NBF= 22 4 10 10
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10
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Leave Link 302 at Fri Apr 5 16:04:42 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 16:04:42 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+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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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= -106.985577361190
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
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(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
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(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (SG) (PI) (PI)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Fri Apr 5 16:04:42 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1455769.
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IVT= 26784 IEndB= 26784 NGot= 33554432 MDV= 33213123
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LenX= 33213123 LenY= 33210182
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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= -106.884290050723
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DIIS: error= 4.83D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -106.884290050723 IErMin= 1 ErrMin= 4.83D-02
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ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01
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IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-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= 0.329 Goal= None Shift= 0.000
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GapD= 0.329 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=7.05D-03 MaxDP=1.14D-01 OVMax= 1.27D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -106.922826190384 Delta-E= -0.038536139661 Rises=F Damp=T
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DIIS: error= 1.33D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -106.922826190384 IErMin= 2 ErrMin= 1.33D-02
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ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.21D-01
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IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01
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Coeff-Com: -0.200D+00 0.120D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.173D+00 0.117D+01
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Gap= 0.465 Goal= None Shift= 0.000
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RMSDP=1.59D-03 MaxDP=3.02D-02 DE=-3.85D-02 OVMax= 5.42D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -106.957003864010 Delta-E= -0.034177673626 Rises=F Damp=F
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DIIS: error= 1.57D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -106.957003864010 IErMin= 3 ErrMin= 1.57D-03
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ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.01D-02
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IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02
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Coeff-Com: -0.264D-01-0.650D-02 0.103D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.259D-01-0.640D-02 0.103D+01
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Gap= 0.464 Goal= None Shift= 0.000
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RMSDP=1.53D-04 MaxDP=2.60D-03 DE=-3.42D-02 OVMax= 2.63D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -106.957089649793 Delta-E= -0.000085785783 Rises=F Damp=F
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DIIS: error= 1.90D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -106.957089649793 IErMin= 4 ErrMin= 1.90D-04
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ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.12D-04
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IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
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Coeff-Com: 0.868D-02-0.842D-02-0.207D+00 0.121D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.866D-02-0.840D-02-0.207D+00 0.121D+01
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Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=4.37D-05 MaxDP=6.62D-04 DE=-8.58D-05 OVMax= 8.85D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -106.957091950702 Delta-E= -0.000002300909 Rises=F Damp=F
|
|
DIIS: error= 3.69D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -106.957091950702 IErMin= 5 ErrMin= 3.69D-05
|
|
ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 1.54D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01
|
|
Coeff: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-05 MaxDP=1.69D-04 DE=-2.30D-06 OVMax= 2.68D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -106.957092085664 Delta-E= -0.000000134962 Rises=F Damp=F
|
|
DIIS: error= 9.78D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -106.957092085664 IErMin= 6 ErrMin= 9.78D-06
|
|
ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 5.59D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01
|
|
Coeff: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=3.01D-06 MaxDP=4.74D-05 DE=-1.35D-07 OVMax= 8.45D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -106.957092094454 Delta-E= -0.000000008789 Rises=F Damp=F
|
|
DIIS: error= 1.02D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -106.957092094454 IErMin= 7 ErrMin= 1.02D-06
|
|
ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 2.69D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00
|
|
Coeff-Com: 0.123D+01
|
|
Coeff: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00
|
|
Coeff: 0.123D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=2.70D-07 MaxDP=3.04D-06 DE=-8.79D-09 OVMax= 7.62D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -106.957092094539 Delta-E= -0.000000000086 Rises=F Damp=F
|
|
DIIS: error= 6.06D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -106.957092094539 IErMin= 8 ErrMin= 6.06D-08
|
|
ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 3.46D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01
|
|
Coeff-Com: -0.171D+00 0.115D+01
|
|
Coeff: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01
|
|
Coeff: -0.171D+00 0.115D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=2.06D-08 MaxDP=2.79D-07 DE=-8.59D-11 OVMax= 5.09D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -106.957092094540 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.08D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -106.957092094540 IErMin= 9 ErrMin= 2.08D-08
|
|
ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 2.30D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02
|
|
Coeff-Com: 0.425D-01-0.463D+00 0.143D+01
|
|
Coeff: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02
|
|
Coeff: 0.425D-01-0.463D+00 0.143D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=5.77D-09 MaxDP=6.63D-08 DE=-4.97D-13 OVMax= 1.93D-07
|
|
|
|
SCF Done: E(ROHF) = -106.957092095 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.58D-08 -V/T= 2.0010
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.068483511145D+02 PE=-2.762379630726D+02 EE= 5.329474525291D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 16:04:42 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 46
|
|
NBasis= 46 NAE= 6 NBE= 6 NFC= 0 NFV= 0
|
|
NROrb= 46 NOA= 6 NOB= 6 NVA= 40 NVB= 40
|
|
Singles contribution to E2= -0.1116760028D-14
|
|
Leave Link 801 at Fri Apr 5 16:04:43 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 6 LenV= 33343331
|
|
LASXX= 69147 LTotXX= 69147 LenRXX= 69147
|
|
LTotAB= 76866 MaxLAS= 351900 LenRXY= 351900
|
|
NonZer= 373428 LenScr= 1048576 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1469623
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 6 LenV= 33343331
|
|
LASXX= 69147 LTotXX= 69147 LenRXX= 351900
|
|
LTotAB= 57549 MaxLAS= 351900 LenRXY= 57549
|
|
NonZer= 373428 LenScr= 1048576 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1458025
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(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 = 0.7732920926D-02 E2= -0.3217706768D-01
|
|
alpha-beta T2 = 0.3941338380D-01 E2= -0.1729146104D+00
|
|
beta-beta T2 = 0.7732920926D-02 E2= -0.3217706768D-01
|
|
ANorm= 0.1027073135D+01
|
|
E2 = -0.2372687458D+00 EUMP2 = -0.10719436084034D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10695709209D+03 E(PMP2)= -0.10719436084D+03
|
|
Leave Link 804 at Fri Apr 5 16:04:43 2019, MaxMem= 33554432 cpu: 0.6
|
|
(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=1409935.
|
|
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= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
MP4(R+Q)= -0.30939908D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.0831236D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2358583570
|
|
E3= 0.45128135D-02 EROMP3= -0.10718984803D+03
|
|
E4(SDQ)= -0.63022236D-02 ROMP4(SDQ)= -0.10719615025D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.23584992 E(Corr)= -107.19294202
|
|
NORM(A)= 0.10266806D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.9332417D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2350419578
|
|
DE(Corr)= -0.23077437 E(CORR)= -107.18786647 Delta= 5.08D-03
|
|
NORM(A)= 0.10262451D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.5385615D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2361422627
|
|
DE(Corr)= -0.23187071 E(CORR)= -107.18896280 Delta=-1.10D-03
|
|
NORM(A)= 0.10267996D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.1616171D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2374917670
|
|
DE(Corr)= -0.23320515 E(CORR)= -107.19029725 Delta=-1.33D-03
|
|
NORM(A)= 0.10498199D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.6960766D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2372722417
|
|
DE(Corr)= -0.24947981 E(CORR)= -107.20657190 Delta=-1.63D-02
|
|
NORM(A)= 0.10289893D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.7235864D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2372906688
|
|
DE(Corr)= -0.23637973 E(CORR)= -107.19347182 Delta= 1.31D-02
|
|
NORM(A)= 0.10297079D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.9439558D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2372159797
|
|
DE(Corr)= -0.23716884 E(CORR)= -107.19426094 Delta=-7.89D-04
|
|
NORM(A)= 0.10297912D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 9.3515967D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2372204767
|
|
DE(Corr)= -0.23723055 E(CORR)= -107.19432264 Delta=-6.17D-05
|
|
NORM(A)= 0.10297981D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.2518869D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2372242390
|
|
DE(Corr)= -0.23722362 E(CORR)= -107.19431571 Delta= 6.93D-06
|
|
NORM(A)= 0.10297970D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.1565114D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2372218436
|
|
DE(Corr)= -0.23721909 E(CORR)= -107.19431119 Delta= 4.53D-06
|
|
NORM(A)= 0.10298018D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 5.6600696D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2372217714
|
|
DE(Corr)= -0.23722210 E(CORR)= -107.19431419 Delta=-3.01D-06
|
|
NORM(A)= 0.10298018D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.5790058D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2372220590
|
|
DE(Corr)= -0.23722203 E(CORR)= -107.19431413 Delta= 6.21D-08
|
|
NORM(A)= 0.10298018D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.3182329D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2372219498
|
|
DE(Corr)= -0.23722196 E(CORR)= -107.19431405 Delta= 7.54D-08
|
|
NORM(A)= 0.10298017D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 6.0009195D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2372220062
|
|
DE(Corr)= -0.23722204 E(CORR)= -107.19431414 Delta=-8.26D-08
|
|
NORM(A)= 0.10298016D+01
|
|
CI/CC converged in 14 iterations to DelEn=-8.26D-08 Conv= 1.00D-07 ErrA1= 6.00D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.23D-02
|
|
Time for triples= 17.51 seconds.
|
|
T4(CCSD)= -0.61755588D-02
|
|
T5(CCSD)= 0.12010548D-02
|
|
CCSD(T)= -0.10719928864D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:05:59 2019, MaxMem= 33554432 cpu: 22.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430
|
|
Alpha occ. eigenvalues -- -0.47430
|
|
Alpha virt. eigenvalues -- -0.01062 0.01230 0.01230 0.01723 0.03343
|
|
Alpha virt. eigenvalues -- 0.05547 0.05547 0.08853 0.17369 0.17658
|
|
Alpha virt. eigenvalues -- 0.17658 0.19518 0.19518 0.20695 0.24866
|
|
Alpha virt. eigenvalues -- 0.24866 0.36214 0.40640 0.40640 0.46012
|
|
Alpha virt. eigenvalues -- 0.55636 0.55636 0.60904 0.60904 0.65329
|
|
Alpha virt. eigenvalues -- 1.40755 1.50209 1.50209 1.60860 1.60860
|
|
Alpha virt. eigenvalues -- 1.73788 1.92144 1.92144 2.09497 2.67780
|
|
Alpha virt. eigenvalues -- 5.03912 5.03912 5.06392 5.11883 5.11883
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430
|
|
1 1 Li 1S -0.00003 0.99121 -0.06778 0.09531 0.00000
|
|
2 2S 0.00000 -0.02508 0.06160 -0.22699 0.00000
|
|
3 3S -0.00049 -0.00559 -0.00691 0.01319 0.00000
|
|
4 4S 0.00012 0.00214 0.00017 -0.00127 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.08196
|
|
7 5PZ 0.00043 -0.03345 0.05277 -0.22022 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02348
|
|
10 6PZ -0.00043 0.00519 -0.01008 0.03383 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00659
|
|
13 7PZ 0.00012 -0.00119 0.00197 -0.00808 0.00000
|
|
14 8D 0 0.00073 -0.00687 0.00690 -0.01945 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 0.02290
|
|
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 -0.00039 -0.00330 0.00656 -0.03434 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 0.00756
|
|
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 F 1S 0.99711 -0.00599 -0.23071 -0.01288 0.00000
|
|
25 2S 0.01492 0.01225 0.48408 0.04518 0.00000
|
|
26 3S -0.00429 0.01164 0.56645 0.01730 0.00000
|
|
27 4S 0.00170 0.04469 -0.02373 0.26913 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.62892
|
|
30 5PZ -0.00030 -0.01010 -0.02018 0.63287 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.45706
|
|
33 6PZ 0.00028 -0.00685 -0.02972 0.46067 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.07266
|
|
36 7PZ -0.00028 -0.01102 0.02110 0.01626 0.00000
|
|
37 8D 0 0.00001 0.00169 0.00099 -0.00226 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 -0.00270
|
|
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 0.00005 -0.00128 0.00990 -0.02762 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 -0.02053
|
|
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
|
|
O V V V V
|
|
Eigenvalues -- -0.47430 -0.01062 0.01230 0.01230 0.01723
|
|
1 1 Li 1S 0.00000 -0.06208 0.00000 0.00000 -0.04333
|
|
2 2S 0.00000 0.18388 0.00000 0.00000 0.07882
|
|
3 3S 0.00000 0.16758 0.00000 0.00000 0.46506
|
|
4 4S 0.00000 0.63378 0.00000 0.00000 -0.16329
|
|
5 5PX 0.08196 0.00000 0.00000 0.03997 0.00000
|
|
6 5PY 0.00000 0.00000 0.03997 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.09906 0.00000 0.00000 -0.01745
|
|
8 6PX -0.02348 0.00000 0.00000 -0.09302 0.00000
|
|
9 6PY 0.00000 0.00000 -0.09302 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.30195 0.00000 0.00000 -0.43133
|
|
11 7PX 0.00659 0.00000 0.00000 1.04034 0.00000
|
|
12 7PY 0.00000 0.00000 1.04034 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.23304 0.00000 0.00000 1.08870
|
|
14 8D 0 0.00000 0.00362 0.00000 0.00000 0.03399
|
|
15 8D+1 0.02290 0.00000 0.00000 0.02501 0.00000
|
|
16 8D-1 0.00000 0.00000 0.02501 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 0.03281 0.00000 0.00000 -0.03487
|
|
20 9D+1 0.00756 0.00000 0.00000 -0.06834 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.06834 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 F 1S 0.00000 0.00466 0.00000 0.00000 0.00451
|
|
25 2S 0.00000 -0.01128 0.00000 0.00000 -0.00879
|
|
26 3S 0.00000 -0.01423 0.00000 0.00000 -0.02304
|
|
27 4S 0.00000 -0.08315 0.00000 0.00000 -0.06817
|
|
28 5PX 0.62892 0.00000 0.00000 -0.01533 0.00000
|
|
29 5PY 0.00000 0.00000 -0.01533 0.00000 0.00000
|
|
30 5PZ 0.00000 0.01335 0.00000 0.00000 0.00492
|
|
31 6PX 0.45706 0.00000 0.00000 -0.01556 0.00000
|
|
32 6PY 0.00000 0.00000 -0.01556 0.00000 0.00000
|
|
33 6PZ 0.00000 0.01192 0.00000 0.00000 0.01185
|
|
34 7PX 0.07266 0.00000 0.00000 0.00585 0.00000
|
|
35 7PY 0.00000 0.00000 0.00585 0.00000 0.00000
|
|
36 7PZ 0.00000 0.06198 0.00000 0.00000 0.05779
|
|
37 8D 0 0.00000 0.00031 0.00000 0.00000 0.00057
|
|
38 8D+1 -0.00270 0.00000 0.00000 -0.00050 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.00050 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 -0.00499 0.00000 0.00000 -0.00508
|
|
43 9D+1 -0.02053 0.00000 0.00000 0.00270 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00270 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
|
|
V V V V V
|
|
Eigenvalues -- 0.03343 0.05547 0.05547 0.08853 0.17369
|
|
1 1 Li 1S -0.06442 0.00000 0.00000 -0.06484 0.04954
|
|
2 2S 0.03994 0.00000 0.00000 0.13638 -0.86522
|
|
3 3S 1.55535 0.00000 0.00000 0.90898 1.43269
|
|
4 4S -1.54277 0.00000 0.00000 -0.31093 -0.60740
|
|
5 5PX 0.00000 0.00000 0.07948 0.00000 0.00000
|
|
6 5PY 0.00000 0.07948 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02515 0.00000 0.00000 -0.10121 0.86460
|
|
8 6PX 0.00000 0.00000 1.19930 0.00000 0.00000
|
|
9 6PY 0.00000 1.19930 0.00000 0.00000 0.00000
|
|
10 6PZ -0.15647 0.00000 0.00000 1.30934 -0.85141
|
|
11 7PX 0.00000 0.00000 -0.60350 0.00000 0.00000
|
|
12 7PY 0.00000 -0.60350 0.00000 0.00000 0.00000
|
|
13 7PZ -0.17121 0.00000 0.00000 -0.48895 0.21849
|
|
14 8D 0 -0.02077 0.00000 0.00000 0.09637 0.30551
|
|
15 8D+1 0.00000 0.00000 0.05578 0.00000 0.00000
|
|
16 8D-1 0.00000 0.05578 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 0.14608 0.00000 0.00000 -0.14401 -0.95995
|
|
20 9D+1 0.00000 0.00000 -0.16252 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.16252 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 F 1S -0.00033 0.00000 0.00000 0.01593 0.00733
|
|
25 2S -0.00695 0.00000 0.00000 -0.05563 -0.00413
|
|
26 3S 0.03714 0.00000 0.00000 -0.00571 -0.07967
|
|
27 4S -0.33683 0.00000 0.00000 -0.56621 0.05144
|
|
28 5PX 0.00000 0.00000 -0.06033 0.00000 0.00000
|
|
29 5PY 0.00000 -0.06033 0.00000 0.00000 0.00000
|
|
30 5PZ 0.01570 0.00000 0.00000 0.00330 0.02425
|
|
31 6PX 0.00000 0.00000 -0.03293 0.00000 0.00000
|
|
32 6PY 0.00000 -0.03293 0.00000 0.00000 0.00000
|
|
33 6PZ 0.01288 0.00000 0.00000 0.03759 0.06968
|
|
34 7PX 0.00000 0.00000 -0.15505 0.00000 0.00000
|
|
35 7PY 0.00000 -0.15505 0.00000 0.00000 0.00000
|
|
36 7PZ 0.10197 0.00000 0.00000 -0.09294 0.38147
|
|
37 8D 0 0.00119 0.00000 0.00000 -0.00133 0.00443
|
|
38 8D+1 0.00000 0.00000 -0.00142 0.00000 0.00000
|
|
39 8D-1 0.00000 -0.00142 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 -0.00855 0.00000 0.00000 -0.00085 -0.02741
|
|
43 9D+1 0.00000 0.00000 0.00513 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00513 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
|
|
V V V V V
|
|
Eigenvalues -- 0.17658 0.17658 0.19518 0.19518 0.20695
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.04473
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.89046
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.36714
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.69311
|
|
5 5PX -0.59995 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.59995 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.80858
|
|
8 6PX 1.02492 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.02492 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.47009
|
|
11 7PX -0.29445 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.29445 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12073
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.48640
|
|
15 8D+1 -0.32408 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.32408 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.56270 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.56270 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.58572
|
|
20 9D+1 1.30763 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 1.30763 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 1.46076 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 1.46076 0.00000
|
|
24 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00110
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.03743
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.19370
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -1.77346
|
|
28 5PX 0.01810 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.01810 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.07526
|
|
31 6PX 0.09122 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.09122 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07693
|
|
34 7PX -0.69756 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 -0.69756 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.08387
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00582
|
|
38 8D+1 0.00538 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00538 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00323 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00323 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.02210
|
|
43 9D+1 -0.01721 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.01721 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00074 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.24866 0.24866 0.36214 0.40640 0.40640
|
|
1 1 Li 1S 0.00000 0.00000 0.00394 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.74879 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.13248 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.25828 0.00000 0.00000
|
|
5 5PX 1.13003 0.00000 0.00000 -1.48087 0.00000
|
|
6 5PY 0.00000 1.13003 0.00000 0.00000 -1.48087
|
|
7 5PZ 0.00000 0.00000 -0.23030 0.00000 0.00000
|
|
8 6PX -0.43852 0.00000 0.00000 -0.35064 0.00000
|
|
9 6PY 0.00000 -0.43852 0.00000 0.00000 -0.35064
|
|
10 6PZ 0.00000 0.00000 0.57929 0.00000 0.00000
|
|
11 7PX 0.12992 0.00000 0.00000 0.06533 0.00000
|
|
12 7PY 0.00000 0.12992 0.00000 0.00000 0.06533
|
|
13 7PZ 0.00000 0.00000 -0.13243 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 1.05941 0.00000 0.00000
|
|
15 8D+1 -0.74589 0.00000 0.00000 -0.25636 0.00000
|
|
16 8D-1 0.00000 -0.74589 0.00000 0.00000 -0.25636
|
|
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 -0.78444 0.00000 0.00000
|
|
20 9D+1 1.53670 0.00000 0.00000 -1.04649 0.00000
|
|
21 9D-1 0.00000 1.53670 0.00000 0.00000 -1.04649
|
|
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 F 1S 0.00000 0.00000 -0.05986 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.10645 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 0.40648 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -1.12839 0.00000 0.00000
|
|
28 5PX -0.16573 0.00000 0.00000 -0.09117 0.00000
|
|
29 5PY 0.00000 -0.16573 0.00000 0.00000 -0.09117
|
|
30 5PZ 0.00000 0.00000 -0.02406 0.00000 0.00000
|
|
31 6PX -0.14585 0.00000 0.00000 -0.26382 0.00000
|
|
32 6PY 0.00000 -0.14585 0.00000 0.00000 -0.26382
|
|
33 6PZ 0.00000 0.00000 0.13816 0.00000 0.00000
|
|
34 7PX -0.40976 0.00000 0.00000 2.58082 0.00000
|
|
35 7PY 0.00000 -0.40976 0.00000 0.00000 2.58082
|
|
36 7PZ 0.00000 0.00000 -0.44053 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00205 0.00000 0.00000
|
|
38 8D+1 0.00069 0.00000 0.00000 0.01733 0.00000
|
|
39 8D-1 0.00000 0.00069 0.00000 0.00000 0.01733
|
|
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 0.01050 0.00000 0.00000
|
|
43 9D+1 -0.02150 0.00000 0.00000 -0.03852 0.00000
|
|
44 9D-1 0.00000 -0.02150 0.00000 0.00000 -0.03852
|
|
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
|
|
V V V V V
|
|
Eigenvalues -- 0.46012 0.55636 0.55636 0.60904 0.60904
|
|
1 1 Li 1S 0.14433 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.16842 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.07679 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.12437 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00054 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
7 5PZ -1.42644 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.26886 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.26886
|
|
10 6PZ -0.47803 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.06454 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.06454
|
|
13 7PZ 0.05981 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.51219 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 2.22469 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 2.22469
|
|
17 8D+2 0.00000 2.05389 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 2.05389 0.00000 0.00000
|
|
19 9D 0 -1.61874 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -1.83207 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -1.83207
|
|
22 9D+2 0.00000 -1.54621 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -1.54621 0.00000 0.00000
|
|
24 2 F 1S -0.00813 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.01813 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -0.01462 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 1.94052 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -0.16946 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.16946
|
|
30 5PZ -0.19345 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -0.49080 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -0.49080
|
|
33 6PZ -0.54576 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.64664 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.64664
|
|
36 7PZ 1.69306 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.00644 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.01851 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01851
|
|
40 8D+2 0.00000 0.00918 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00918 0.00000 0.00000
|
|
42 9D 0 0.07811 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.07475 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.07475
|
|
45 9D+2 0.00000 -0.01326 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.01326 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.65329 1.40755 1.50209 1.50209 1.60860
|
|
1 1 Li 1S -0.02794 0.37856 0.00000 0.00000 0.00000
|
|
2 2S 0.28848 3.48520 0.00000 0.00000 0.00000
|
|
3 3S -0.51610 -0.66486 0.00000 0.00000 0.00000
|
|
4 4S 0.11407 0.12579 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.70805
|
|
7 5PZ 0.65218 2.11821 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 -0.06508
|
|
10 6PZ -0.49306 -0.26670 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 0.02428
|
|
13 7PZ 0.12606 0.03305 0.00000 0.00000 0.00000
|
|
14 8D 0 2.24126 0.95521 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 0.55157
|
|
17 8D+2 0.00000 0.00000 -0.32779 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.32779 0.00000
|
|
19 9D 0 -1.45289 -0.25662 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 -0.03660
|
|
22 9D+2 0.00000 0.00000 0.13094 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.13094 0.00000
|
|
24 2 F 1S 0.07950 0.01106 0.00000 0.00000 0.00000
|
|
25 2S 0.00657 -0.07960 0.00000 0.00000 0.00000
|
|
26 3S -1.42768 -0.04155 0.00000 0.00000 0.00000
|
|
27 4S 1.02925 -3.40031 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.06575
|
|
30 5PZ -0.02185 0.28295 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 0.02616
|
|
33 6PZ 0.28573 -0.03667 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 -0.69276
|
|
36 7PZ -0.16380 1.23623 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.00249 -0.03197 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 -0.02629
|
|
40 8D+2 0.00000 0.00000 -0.03166 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 -0.03166 0.00000
|
|
42 9D 0 -0.04298 0.84086 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 1.12939
|
|
45 9D+2 0.00000 0.00000 1.04151 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 1.04151 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.60860 1.73788 1.92144 1.92144 2.09497
|
|
1 1 Li 1S 0.00000 0.90837 0.00000 0.00000 -1.19254
|
|
2 2S 0.00000 4.98192 0.00000 0.00000 -6.28474
|
|
3 3S 0.00000 -1.23216 0.00000 0.00000 1.02092
|
|
4 4S 0.00000 0.21889 0.00000 0.00000 -0.23968
|
|
5 5PX 0.70805 0.00000 0.00000 -0.04576 0.00000
|
|
6 5PY 0.00000 0.00000 -0.04576 0.00000 0.00000
|
|
7 5PZ 0.00000 2.54779 0.00000 0.00000 -4.21113
|
|
8 6PX -0.06508 0.00000 0.00000 0.29195 0.00000
|
|
9 6PY 0.00000 0.00000 0.29195 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.49834 0.00000 0.00000 0.37001
|
|
11 7PX 0.02428 0.00000 0.00000 -0.07208 0.00000
|
|
12 7PY 0.00000 0.00000 -0.07208 0.00000 0.00000
|
|
13 7PZ 0.00000 0.06855 0.00000 0.00000 -0.06176
|
|
14 8D 0 0.00000 0.73139 0.00000 0.00000 -0.92674
|
|
15 8D+1 0.55157 0.00000 0.00000 -0.72865 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.72865 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 -0.20984 0.00000 0.00000 -0.42329
|
|
20 9D+1 -0.03660 0.00000 0.00000 0.66533 0.00000
|
|
21 9D-1 0.00000 0.00000 0.66533 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 F 1S 0.00000 -0.01252 0.00000 0.00000 0.00786
|
|
25 2S 0.00000 0.12401 0.00000 0.00000 -0.20963
|
|
26 3S 0.00000 0.00152 0.00000 0.00000 0.19874
|
|
27 4S 0.00000 -4.45097 0.00000 0.00000 6.72777
|
|
28 5PX -0.06575 0.00000 0.00000 -0.97480 0.00000
|
|
29 5PY 0.00000 0.00000 -0.97480 0.00000 0.00000
|
|
30 5PZ 0.00000 0.59451 0.00000 0.00000 0.74163
|
|
31 6PX 0.02616 0.00000 0.00000 1.48274 0.00000
|
|
32 6PY 0.00000 0.00000 1.48274 0.00000 0.00000
|
|
33 6PZ 0.00000 -0.57823 0.00000 0.00000 -1.53307
|
|
34 7PX -0.69276 0.00000 0.00000 -0.76080 0.00000
|
|
35 7PY 0.00000 0.00000 -0.76080 0.00000 0.00000
|
|
36 7PZ 0.00000 2.31340 0.00000 0.00000 -1.55727
|
|
37 8D 0 0.00000 -0.00293 0.00000 0.00000 0.00051
|
|
38 8D+1 -0.02629 0.00000 0.00000 0.00581 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00581 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 -0.58467 0.00000 0.00000 0.23238
|
|
43 9D+1 1.12939 0.00000 0.00000 -0.15202 0.00000
|
|
44 9D-1 0.00000 0.00000 -0.15202 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
|
|
V V V V V
|
|
Eigenvalues -- 2.67780 5.03912 5.03912 5.06392 5.11883
|
|
1 1 Li 1S 0.20549 0.00000 0.00000 0.18480 0.00000
|
|
2 2S 0.86673 0.00000 0.00000 0.39980 0.00000
|
|
3 3S 0.21823 0.00000 0.00000 -0.10159 0.00000
|
|
4 4S -0.05193 0.00000 0.00000 0.01866 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.29707
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.22235 0.00000 0.00000 0.14064 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.03927
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.28133 0.00000 0.00000 -0.02418 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01309
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.07995 0.00000 0.00000 0.00263 0.00000
|
|
14 8D 0 -0.49187 0.00000 0.00000 -0.11319 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.24938
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.10785 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.10785 0.00000 0.00000
|
|
19 9D 0 0.37247 0.00000 0.00000 0.08216 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03875
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.03443 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.03443 0.00000 0.00000
|
|
24 2 F 1S 0.03808 0.00000 0.00000 -0.00184 0.00000
|
|
25 2S -1.87797 0.00000 0.00000 -0.08204 0.00000
|
|
26 3S 2.82350 0.00000 0.00000 0.20334 0.00000
|
|
27 4S -2.18148 0.00000 0.00000 -0.42933 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01387
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.03006 0.00000 0.00000 0.00414 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.06293
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00157 0.00000 0.00000 -0.00846 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.25365
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.44464 0.00000 0.00000 0.22044 0.00000
|
|
37 8D 0 -0.02358 0.00000 0.00000 1.18036 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 1.19261
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 1.17441 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 1.17441 0.00000 0.00000
|
|
42 9D 0 -0.12857 0.00000 0.00000 -0.63523 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.69558
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 -0.60240 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.60240 0.00000 0.00000
|
|
46
|
|
V
|
|
Eigenvalues -- 5.11883
|
|
1 1 Li 1S 0.00000
|
|
2 2S 0.00000
|
|
3 3S 0.00000
|
|
4 4S 0.00000
|
|
5 5PX 0.00000
|
|
6 5PY -0.29707
|
|
7 5PZ 0.00000
|
|
8 6PX 0.00000
|
|
9 6PY 0.03927
|
|
10 6PZ 0.00000
|
|
11 7PX 0.00000
|
|
12 7PY -0.01309
|
|
13 7PZ 0.00000
|
|
14 8D 0 0.00000
|
|
15 8D+1 0.00000
|
|
16 8D-1 -0.24938
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 9D 0 0.00000
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.03875
|
|
22 9D+2 0.00000
|
|
23 9D-2 0.00000
|
|
24 2 F 1S 0.00000
|
|
25 2S 0.00000
|
|
26 3S 0.00000
|
|
27 4S 0.00000
|
|
28 5PX 0.00000
|
|
29 5PY -0.01387
|
|
30 5PZ 0.00000
|
|
31 6PX 0.00000
|
|
32 6PY 0.06293
|
|
33 6PZ 0.00000
|
|
34 7PX 0.00000
|
|
35 7PY 0.25365
|
|
36 7PZ 0.00000
|
|
37 8D 0 0.00000
|
|
38 8D+1 0.00000
|
|
39 8D-1 1.19261
|
|
40 8D+2 0.00000
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000
|
|
43 9D+1 0.00000
|
|
44 9D-1 -0.69558
|
|
45 9D+2 0.00000
|
|
46 9D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.99618
|
|
2 2S -0.05068 0.05595
|
|
3 3S -0.00382 -0.00328 0.00025
|
|
4 4S 0.00199 0.00024 -0.00003 0.00001
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00672
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.05773 0.05408 -0.00308 0.00022 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00192
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00906 -0.00843 0.00049 -0.00003 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00208 0.00199 -0.00011 0.00001 0.00000
|
|
14 8D 0 -0.00913 0.00501 -0.00027 0.00001 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
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 -0.00699 0.00828 -0.00048 0.00004 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
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 F 1S 0.00844 -0.01114 0.00097 0.00008 0.00000
|
|
25 2S -0.01636 0.01926 -0.00283 0.00006 0.00000
|
|
26 3S -0.02521 0.03068 -0.00375 0.00010 0.00000
|
|
27 4S 0.07156 -0.06367 0.00346 -0.00025 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.05155
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.05168 -0.14465 0.00854 -0.00083 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.03746
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.03913 -0.10623 0.00632 -0.00060 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00595
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.01080 -0.00211 0.00013 -0.00004 0.00000
|
|
37 8D 0 0.00139 0.00053 -0.00005 0.00001 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
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 -0.00457 0.00691 -0.00043 0.00003 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00168
|
|
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 0.00672
|
|
7 5PZ 0.00000 0.05240
|
|
8 6PX 0.00000 0.00000 0.00055
|
|
9 6PY -0.00192 0.00000 0.00000 0.00055
|
|
10 6PZ 0.00000 -0.00816 0.00000 0.00000 0.00127
|
|
11 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
12 7PY 0.00054 0.00000 0.00000 -0.00015 0.00000
|
|
13 7PZ 0.00000 0.00192 0.00000 0.00000 -0.00030
|
|
14 8D 0 0.00000 0.00488 0.00000 0.00000 -0.00076
|
|
15 8D+1 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
16 8D-1 0.00188 0.00000 0.00000 -0.00054 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 0.00802 0.00000 0.00000 -0.00124
|
|
20 9D+1 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
21 9D-1 0.00062 0.00000 0.00000 -0.00018 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 F 1S 0.00000 -0.00871 0.00000 0.00000 0.00143
|
|
25 2S 0.00000 0.01519 0.00000 0.00000 -0.00330
|
|
26 3S 0.00000 0.02569 0.00000 0.00000 -0.00506
|
|
27 4S 0.00000 -0.06202 0.00000 0.00000 0.00958
|
|
28 5PX 0.00000 0.00000 -0.01477 0.00000 0.00000
|
|
29 5PY 0.05155 0.00000 0.00000 -0.01477 0.00000
|
|
30 5PZ 0.00000 -0.14010 0.00000 0.00000 0.02156
|
|
31 6PX 0.00000 0.00000 -0.01073 0.00000 0.00000
|
|
32 6PY 0.03746 0.00000 0.00000 -0.01073 0.00000
|
|
33 6PZ 0.00000 -0.10279 0.00000 0.00000 0.01585
|
|
34 7PX 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
35 7PY 0.00595 0.00000 0.00000 -0.00171 0.00000
|
|
36 7PZ 0.00000 -0.00210 0.00000 0.00000 0.00028
|
|
37 8D 0 0.00000 0.00049 0.00000 0.00000 -0.00008
|
|
38 8D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
39 8D-1 -0.00022 0.00000 0.00000 0.00006 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 0.00665 0.00000 0.00000 -0.00104
|
|
43 9D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
44 9D-1 -0.00168 0.00000 0.00000 0.00048 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 0.00004
|
|
12 7PY 0.00000 0.00004
|
|
13 7PZ 0.00000 0.00000 0.00007
|
|
14 8D 0 0.00000 0.00000 0.00018 0.00047
|
|
15 8D+1 0.00015 0.00000 0.00000 0.00000 0.00052
|
|
16 8D-1 0.00000 0.00015 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 0.00029 0.00074 0.00000
|
|
20 9D+1 0.00005 0.00000 0.00000 0.00000 0.00017
|
|
21 9D-1 0.00000 0.00005 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 F 1S 0.00000 0.00000 -0.00023 -0.00057 0.00000
|
|
25 2S 0.00000 0.00000 0.00057 0.00239 0.00000
|
|
26 3S 0.00000 0.00000 0.00096 0.00349 0.00000
|
|
27 4S 0.00000 0.00000 -0.00227 -0.00570 0.00000
|
|
28 5PX 0.00414 0.00000 0.00000 0.00000 0.01440
|
|
29 5PY 0.00000 0.00414 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00514 -0.01238 0.00000
|
|
31 6PX 0.00301 0.00000 0.00000 0.00000 0.01047
|
|
32 6PY 0.00000 0.00301 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00377 -0.00912 0.00000
|
|
34 7PX 0.00048 0.00000 0.00000 0.00000 0.00166
|
|
35 7PY 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00008 -0.00010 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00002 0.00004 0.00000
|
|
38 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00006
|
|
39 8D-1 0.00000 -0.00002 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 0.00024 0.00061 0.00000
|
|
43 9D+1 -0.00014 0.00000 0.00000 0.00000 -0.00047
|
|
44 9D-1 0.00000 -0.00014 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 0.00052
|
|
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 0.00123
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
21 9D-1 0.00017 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 F 1S 0.00000 0.00000 0.00000 -0.00144 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00158 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00309 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00955 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00475
|
|
29 5PY 0.01440 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.02183 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00345
|
|
32 6PY 0.01047 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.01599 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
35 7PY 0.00166 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
39 8D-1 -0.00006 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 0.00102 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
44 9D-1 -0.00047 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 0.00006
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 F 1S 0.00000 0.00000 0.00000 1.04766
|
|
25 2S 0.00000 0.00000 0.00000 -0.09746 0.23675
|
|
26 3S 0.00000 0.00000 0.00000 -0.13525 0.27507
|
|
27 4S 0.00000 0.00000 0.00000 0.00344 0.00125
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00475 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00373 0.01870
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00345 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00124 0.00635
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00055 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00529 0.01081
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00020 0.00040
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00002 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 -0.00187 0.00353
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00016 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 0.32132
|
|
27 4S -0.00827 0.07499
|
|
28 5PX 0.00000 0.00000 0.39553
|
|
29 5PY 0.00000 0.00000 0.00000 0.39553
|
|
30 5PZ -0.00060 0.17035 0.00000 0.00000 0.40104
|
|
31 6PX 0.00000 0.00000 0.28745 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.28745 0.00000
|
|
33 6PZ -0.00895 0.12438 0.00000 0.00000 0.29221
|
|
34 7PX 0.00000 0.00000 0.04569 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.04569 0.00000
|
|
36 7PZ 0.01211 0.00338 0.00000 0.00000 0.00997
|
|
37 8D 0 0.00054 -0.00056 0.00000 0.00000 -0.00147
|
|
38 8D+1 0.00000 0.00000 -0.00170 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.00170 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 0.00512 -0.00773 0.00000 0.00000 -0.01767
|
|
43 9D+1 0.00000 0.00000 -0.01291 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.01291 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 0.20890
|
|
32 6PY 0.00000 0.20890
|
|
33 6PZ 0.00000 0.00000 0.21314
|
|
34 7PX 0.03321 0.00000 0.00000 0.00528
|
|
35 7PY 0.00000 0.03321 0.00000 0.00000 0.00528
|
|
36 7PZ 0.00000 0.00000 0.00694 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00108 0.00000 0.00000
|
|
38 8D+1 -0.00124 0.00000 0.00000 -0.00020 0.00000
|
|
39 8D-1 0.00000 -0.00124 0.00000 0.00000 -0.00020
|
|
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 -0.01301 0.00000 0.00000
|
|
43 9D+1 -0.00938 0.00000 0.00000 -0.00149 0.00000
|
|
44 9D-1 0.00000 -0.00938 0.00000 0.00000 -0.00149
|
|
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 0.00083
|
|
37 8D 0 -0.00003 0.00001
|
|
38 8D+1 0.00000 0.00000 0.00001
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00001
|
|
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 -0.00023 0.00007 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00006 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 0.00086
|
|
43 9D+1 0.00000 0.00000 0.00042
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00042
|
|
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 0.99618
|
|
2 2S -0.05068 0.05595
|
|
3 3S -0.00382 -0.00328 0.00025
|
|
4 4S 0.00199 0.00024 -0.00003 0.00001
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00672
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.05773 0.05408 -0.00308 0.00022 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00192
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00906 -0.00843 0.00049 -0.00003 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00208 0.00199 -0.00011 0.00001 0.00000
|
|
14 8D 0 -0.00913 0.00501 -0.00027 0.00001 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
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 -0.00699 0.00828 -0.00048 0.00004 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
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 F 1S 0.00844 -0.01114 0.00097 0.00008 0.00000
|
|
25 2S -0.01636 0.01926 -0.00283 0.00006 0.00000
|
|
26 3S -0.02521 0.03068 -0.00375 0.00010 0.00000
|
|
27 4S 0.07156 -0.06367 0.00346 -0.00025 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.05155
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.05168 -0.14465 0.00854 -0.00083 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.03746
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.03913 -0.10623 0.00632 -0.00060 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00595
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.01080 -0.00211 0.00013 -0.00004 0.00000
|
|
37 8D 0 0.00139 0.00053 -0.00005 0.00001 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
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 -0.00457 0.00691 -0.00043 0.00003 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00168
|
|
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 0.00672
|
|
7 5PZ 0.00000 0.05240
|
|
8 6PX 0.00000 0.00000 0.00055
|
|
9 6PY -0.00192 0.00000 0.00000 0.00055
|
|
10 6PZ 0.00000 -0.00816 0.00000 0.00000 0.00127
|
|
11 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
12 7PY 0.00054 0.00000 0.00000 -0.00015 0.00000
|
|
13 7PZ 0.00000 0.00192 0.00000 0.00000 -0.00030
|
|
14 8D 0 0.00000 0.00488 0.00000 0.00000 -0.00076
|
|
15 8D+1 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
16 8D-1 0.00188 0.00000 0.00000 -0.00054 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 0.00802 0.00000 0.00000 -0.00124
|
|
20 9D+1 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
21 9D-1 0.00062 0.00000 0.00000 -0.00018 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 F 1S 0.00000 -0.00871 0.00000 0.00000 0.00143
|
|
25 2S 0.00000 0.01519 0.00000 0.00000 -0.00330
|
|
26 3S 0.00000 0.02569 0.00000 0.00000 -0.00506
|
|
27 4S 0.00000 -0.06202 0.00000 0.00000 0.00958
|
|
28 5PX 0.00000 0.00000 -0.01477 0.00000 0.00000
|
|
29 5PY 0.05155 0.00000 0.00000 -0.01477 0.00000
|
|
30 5PZ 0.00000 -0.14010 0.00000 0.00000 0.02156
|
|
31 6PX 0.00000 0.00000 -0.01073 0.00000 0.00000
|
|
32 6PY 0.03746 0.00000 0.00000 -0.01073 0.00000
|
|
33 6PZ 0.00000 -0.10279 0.00000 0.00000 0.01585
|
|
34 7PX 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
35 7PY 0.00595 0.00000 0.00000 -0.00171 0.00000
|
|
36 7PZ 0.00000 -0.00210 0.00000 0.00000 0.00028
|
|
37 8D 0 0.00000 0.00049 0.00000 0.00000 -0.00008
|
|
38 8D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
39 8D-1 -0.00022 0.00000 0.00000 0.00006 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 0.00665 0.00000 0.00000 -0.00104
|
|
43 9D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
44 9D-1 -0.00168 0.00000 0.00000 0.00048 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 0.00004
|
|
12 7PY 0.00000 0.00004
|
|
13 7PZ 0.00000 0.00000 0.00007
|
|
14 8D 0 0.00000 0.00000 0.00018 0.00047
|
|
15 8D+1 0.00015 0.00000 0.00000 0.00000 0.00052
|
|
16 8D-1 0.00000 0.00015 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 0.00029 0.00074 0.00000
|
|
20 9D+1 0.00005 0.00000 0.00000 0.00000 0.00017
|
|
21 9D-1 0.00000 0.00005 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 F 1S 0.00000 0.00000 -0.00023 -0.00057 0.00000
|
|
25 2S 0.00000 0.00000 0.00057 0.00239 0.00000
|
|
26 3S 0.00000 0.00000 0.00096 0.00349 0.00000
|
|
27 4S 0.00000 0.00000 -0.00227 -0.00570 0.00000
|
|
28 5PX 0.00414 0.00000 0.00000 0.00000 0.01440
|
|
29 5PY 0.00000 0.00414 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00514 -0.01238 0.00000
|
|
31 6PX 0.00301 0.00000 0.00000 0.00000 0.01047
|
|
32 6PY 0.00000 0.00301 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00377 -0.00912 0.00000
|
|
34 7PX 0.00048 0.00000 0.00000 0.00000 0.00166
|
|
35 7PY 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00008 -0.00010 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00002 0.00004 0.00000
|
|
38 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00006
|
|
39 8D-1 0.00000 -0.00002 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 0.00024 0.00061 0.00000
|
|
43 9D+1 -0.00014 0.00000 0.00000 0.00000 -0.00047
|
|
44 9D-1 0.00000 -0.00014 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 0.00052
|
|
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 0.00123
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
21 9D-1 0.00017 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 F 1S 0.00000 0.00000 0.00000 -0.00144 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00158 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00309 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00955 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00475
|
|
29 5PY 0.01440 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.02183 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00345
|
|
32 6PY 0.01047 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.01599 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
35 7PY 0.00166 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
39 8D-1 -0.00006 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 0.00102 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
44 9D-1 -0.00047 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 0.00006
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 F 1S 0.00000 0.00000 0.00000 1.04766
|
|
25 2S 0.00000 0.00000 0.00000 -0.09746 0.23675
|
|
26 3S 0.00000 0.00000 0.00000 -0.13525 0.27507
|
|
27 4S 0.00000 0.00000 0.00000 0.00344 0.00125
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00475 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00373 0.01870
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00345 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00124 0.00635
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00055 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00529 0.01081
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00020 0.00040
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00002 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 -0.00187 0.00353
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00016 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 0.32132
|
|
27 4S -0.00827 0.07499
|
|
28 5PX 0.00000 0.00000 0.39553
|
|
29 5PY 0.00000 0.00000 0.00000 0.39553
|
|
30 5PZ -0.00060 0.17035 0.00000 0.00000 0.40104
|
|
31 6PX 0.00000 0.00000 0.28745 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.28745 0.00000
|
|
33 6PZ -0.00895 0.12438 0.00000 0.00000 0.29221
|
|
34 7PX 0.00000 0.00000 0.04569 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.04569 0.00000
|
|
36 7PZ 0.01211 0.00338 0.00000 0.00000 0.00997
|
|
37 8D 0 0.00054 -0.00056 0.00000 0.00000 -0.00147
|
|
38 8D+1 0.00000 0.00000 -0.00170 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.00170 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 0.00512 -0.00773 0.00000 0.00000 -0.01767
|
|
43 9D+1 0.00000 0.00000 -0.01291 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.01291 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 0.20890
|
|
32 6PY 0.00000 0.20890
|
|
33 6PZ 0.00000 0.00000 0.21314
|
|
34 7PX 0.03321 0.00000 0.00000 0.00528
|
|
35 7PY 0.00000 0.03321 0.00000 0.00000 0.00528
|
|
36 7PZ 0.00000 0.00000 0.00694 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00108 0.00000 0.00000
|
|
38 8D+1 -0.00124 0.00000 0.00000 -0.00020 0.00000
|
|
39 8D-1 0.00000 -0.00124 0.00000 0.00000 -0.00020
|
|
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 -0.01301 0.00000 0.00000
|
|
43 9D+1 -0.00938 0.00000 0.00000 -0.00149 0.00000
|
|
44 9D-1 0.00000 -0.00938 0.00000 0.00000 -0.00149
|
|
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 0.00083
|
|
37 8D 0 -0.00003 0.00001
|
|
38 8D+1 0.00000 0.00000 0.00001
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00001
|
|
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 -0.00023 0.00007 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00006 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 0.00086
|
|
43 9D+1 0.00000 0.00000 0.00042
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00042
|
|
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 1.99237
|
|
2 2S -0.01321 0.11190
|
|
3 3S -0.00121 -0.00565 0.00051
|
|
4 4S 0.00027 0.00024 -0.00005 0.00001
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.01343
|
|
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 -0.00241
|
|
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 0.00018
|
|
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 F 1S 0.00001 -0.00070 0.00004 0.00000 0.00000
|
|
25 2S -0.00030 0.00689 -0.00071 0.00001 0.00000
|
|
26 3S -0.00316 0.02266 -0.00211 0.00003 0.00000
|
|
27 4S 0.02392 -0.08664 0.00433 -0.00019 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00624
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00146 0.01217 -0.00023 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02313
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.01439 0.04105 -0.00100 0.00002 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00807
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00574 0.00221 -0.00007 0.00001 0.00000
|
|
37 8D 0 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 -0.00180 -0.00001 -0.00001 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00060
|
|
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 0.01343
|
|
7 5PZ 0.00000 0.10480
|
|
8 6PX 0.00000 0.00000 0.00110
|
|
9 6PY -0.00241 0.00000 0.00000 0.00110
|
|
10 6PZ 0.00000 -0.01022 0.00000 0.00000 0.00255
|
|
11 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
12 7PY 0.00018 0.00000 0.00000 -0.00017 0.00000
|
|
13 7PZ 0.00000 0.00064 0.00000 0.00000 -0.00033
|
|
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 F 1S 0.00000 -0.00085 0.00000 0.00000 0.00005
|
|
25 2S 0.00000 0.00824 0.00000 0.00000 -0.00069
|
|
26 3S 0.00000 0.02638 0.00000 0.00000 -0.00229
|
|
27 4S 0.00000 -0.07538 0.00000 0.00000 0.00843
|
|
28 5PX 0.00000 0.00000 -0.00068 0.00000 0.00000
|
|
29 5PY 0.00624 0.00000 0.00000 -0.00068 0.00000
|
|
30 5PZ 0.00000 0.01376 0.00000 0.00000 0.00059
|
|
31 6PX 0.00000 0.00000 -0.00300 0.00000 0.00000
|
|
32 6PY 0.02313 0.00000 0.00000 -0.00300 0.00000
|
|
33 6PZ 0.00000 0.02509 0.00000 0.00000 0.00269
|
|
34 7PX 0.00000 0.00000 -0.00181 0.00000 0.00000
|
|
35 7PY 0.00807 0.00000 0.00000 -0.00181 0.00000
|
|
36 7PZ 0.00000 -0.00071 0.00000 0.00000 0.00020
|
|
37 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00001 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 -0.00005 0.00000 0.00000 0.00004
|
|
43 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
44 9D-1 0.00060 0.00000 0.00000 -0.00002 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 0.00009
|
|
12 7PY 0.00000 0.00009
|
|
13 7PZ 0.00000 0.00000 0.00014
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00095
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00105
|
|
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 0.00130 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
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 F 1S 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
25 2S 0.00000 0.00000 0.00002 0.00161 0.00000
|
|
26 3S 0.00000 0.00000 0.00009 0.00350 0.00000
|
|
27 4S 0.00000 0.00000 -0.00055 -0.00343 0.00000
|
|
28 5PX 0.00004 0.00000 0.00000 0.00000 0.00382
|
|
29 5PY 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000
|
|
31 6PX 0.00018 0.00000 0.00000 0.00000 0.01052
|
|
32 6PY 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00020 -0.00215 0.00000
|
|
34 7PX 0.00015 0.00000 0.00000 0.00000 0.00174
|
|
35 7PY 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00002 -0.00006 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 -0.00008 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
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 0.00105
|
|
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 0.00247
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
21 9D-1 0.00031 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 F 1S 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00070 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00233 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00632 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00082
|
|
29 5PY 0.00382 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00173 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00267
|
|
32 6PY 0.01052 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00682 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00067
|
|
35 7PY 0.00174 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00035 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 -0.00002 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00014 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 0.00011
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 F 1S 0.00000 0.00000 0.00000 2.09532
|
|
25 2S 0.00000 0.00000 0.00000 -0.04510 0.47350
|
|
26 3S 0.00000 0.00000 0.00000 -0.05005 0.43435
|
|
27 4S 0.00000 0.00000 0.00000 0.00047 0.00094
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00082 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 0.00267 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 0.00067 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 0.64264
|
|
27 4S -0.01190 0.14999
|
|
28 5PX 0.00000 0.00000 0.79107
|
|
29 5PY 0.00000 0.00000 0.00000 0.79107
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.80207
|
|
31 6PX 0.00000 0.00000 0.28190 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.28190 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.28657
|
|
34 7PX 0.00000 0.00000 0.01138 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.01138 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00248
|
|
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 0.41780
|
|
32 6PY 0.00000 0.41780
|
|
33 6PZ 0.00000 0.00000 0.42629
|
|
34 7PX 0.03744 0.00000 0.00000 0.01056
|
|
35 7PY 0.00000 0.03744 0.00000 0.00000 0.01056
|
|
36 7PZ 0.00000 0.00000 0.00782 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 0.00166
|
|
37 8D 0 0.00000 0.00002
|
|
38 8D+1 0.00000 0.00000 0.00001
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00001
|
|
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 0.00007 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00006 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 0.00173
|
|
43 9D+1 0.00000 0.00000 0.00084
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00084
|
|
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 1.98681 0.99340 0.99340 0.00000
|
|
2 2S 0.09092 0.04546 0.04546 0.00000
|
|
3 3S -0.00616 -0.00308 -0.00308 0.00000
|
|
4 4S 0.00035 0.00018 0.00018 0.00000
|
|
5 5PX 0.04925 0.02462 0.02462 0.00000
|
|
6 5PY 0.04925 0.02462 0.02462 0.00000
|
|
7 5PZ 0.09171 0.04586 0.04586 0.00000
|
|
8 6PX -0.00699 -0.00350 -0.00350 0.00000
|
|
9 6PY -0.00699 -0.00350 -0.00350 0.00000
|
|
10 6PZ 0.00101 0.00050 0.00050 0.00000
|
|
11 7PX 0.00047 0.00023 0.00023 0.00000
|
|
12 7PY 0.00047 0.00023 0.00023 0.00000
|
|
13 7PZ -0.00025 -0.00012 -0.00012 0.00000
|
|
14 8D 0 0.00154 0.00077 0.00077 0.00000
|
|
15 8D+1 0.01757 0.00879 0.00879 0.00000
|
|
16 8D-1 0.01757 0.00879 0.00879 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 -0.00857 -0.00429 -0.00429 0.00000
|
|
20 9D+1 0.00458 0.00229 0.00229 0.00000
|
|
21 9D-1 0.00458 0.00229 0.00229 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 F 1S 1.99900 0.99950 0.99950 0.00000
|
|
25 2S 0.87947 0.43974 0.43974 0.00000
|
|
26 3S 1.06245 0.53123 0.53123 0.00000
|
|
27 4S 0.00366 0.00183 0.00183 0.00000
|
|
28 5PX 1.09458 0.54729 0.54729 0.00000
|
|
29 5PY 1.09458 0.54729 0.54729 0.00000
|
|
30 5PZ 1.11418 0.55709 0.55709 0.00000
|
|
31 6PX 0.77064 0.38532 0.38532 0.00000
|
|
32 6PY 0.77064 0.38532 0.38532 0.00000
|
|
33 6PZ 0.76496 0.38248 0.38248 0.00000
|
|
34 7PX 0.06819 0.03409 0.03409 0.00000
|
|
35 7PY 0.06819 0.03409 0.03409 0.00000
|
|
36 7PZ 0.01889 0.00945 0.00945 0.00000
|
|
37 8D 0 0.00014 0.00007 0.00007 0.00000
|
|
38 8D+1 0.00009 0.00004 0.00004 0.00000
|
|
39 8D-1 0.00009 0.00004 0.00004 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 -0.00013 -0.00006 -0.00006 0.00000
|
|
43 9D+1 0.00162 0.00081 0.00081 0.00000
|
|
44 9D-1 0.00162 0.00081 0.00081 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 2.182475 0.104654
|
|
2 F 0.104654 9.608217
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.712871 0.000000
|
|
2 F -0.712871 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 0.712871 0.000000
|
|
2 F -0.712871 0.000000
|
|
Electronic spatial extent (au): <R**2>= 30.7666
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -6.5073 Tot= 6.5073
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.1682 YY= -7.1682 ZZ= -0.6239
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.1814 YY= -2.1814 ZZ= 4.3628
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.6559 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -1.5782 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.5782 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -7.5779 YYYY= -7.5779 ZZZZ= -7.1442 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.5260 XXZZ= -3.8677 YYZZ= -3.8677
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.137774610674D+00 E-N=-2.762379628889D+02 KE= 1.068483511145D+02
|
|
Symmetry A1 KE= 9.541868260727D+01
|
|
Symmetry A2 KE=-2.344440420573D-54
|
|
Symmetry B1 KE= 5.714834253603D+00
|
|
Symmetry B2 KE= 5.714834253603D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -26.126879 37.250125
|
|
2 O -2.442847 3.576177
|
|
3 O -1.382416 3.901450
|
|
4 O -0.499318 2.981589
|
|
5 O -0.474300 2.857417
|
|
6 O -0.474300 2.857417
|
|
7 V -0.010619 0.057734
|
|
8 V 0.012298 0.015981
|
|
9 V 0.012298 0.015981
|
|
10 V 0.017225 0.037346
|
|
11 V 0.033432 0.069333
|
|
12 V 0.055474 0.104737
|
|
13 V 0.055474 0.104737
|
|
14 V 0.088525 0.134846
|
|
15 V 0.173689 0.309265
|
|
16 V 0.176579 0.254482
|
|
17 V 0.176579 0.254482
|
|
18 V 0.195182 0.213944
|
|
19 V 0.195182 0.213944
|
|
20 V 0.206951 0.327388
|
|
21 V 0.248657 0.516907
|
|
22 V 0.248657 0.516907
|
|
23 V 0.362142 0.645975
|
|
24 V 0.406398 0.479409
|
|
25 V 0.406398 0.479409
|
|
26 V 0.460119 0.807431
|
|
27 V 0.556357 0.639911
|
|
28 V 0.556357 0.639911
|
|
29 V 0.609035 0.878672
|
|
30 V 0.609035 0.878672
|
|
31 V 0.653292 0.984990
|
|
32 V 1.407547 2.106480
|
|
33 V 1.502091 1.649365
|
|
34 V 1.502091 1.649365
|
|
35 V 1.608595 1.813097
|
|
36 V 1.608595 1.813097
|
|
37 V 1.737878 3.872374
|
|
38 V 1.921436 4.947416
|
|
39 V 1.921436 4.947416
|
|
40 V 2.094971 5.484766
|
|
41 V 2.677800 5.812567
|
|
42 V 5.039124 6.642209
|
|
43 V 5.039124 6.642209
|
|
44 V 5.063915 6.753256
|
|
45 V 5.118831 6.735919
|
|
46 V 5.118831 6.735919
|
|
Total kinetic energy from orbitals= 1.068483511145D+02
|
|
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 F(19) 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 F(19) 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 16:05:59 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\F1Li1\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
|
|
nt\\G2\\0,1\Li\F,1,1.56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=
|
|
-106.9570921\MP2=-107.1943608\MP3=-107.189848\PUHF=-106.9570921\PMP2-0
|
|
=-107.1943608\MP4SDQ=-107.1961503\CCSD=-107.1943141\CCSD(T)=-107.19928
|
|
86\RMSD=5.774e-09\PG=C*V [C*(Li1F1)]\\@
|
|
|
|
|
|
THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT.
|
|
-- LARRY BURGGRAF
|
|
Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds.
|
|
File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:05:59 2019.
|