1369 lines
78 KiB
Plaintext
1369 lines
78 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=LiH.inp
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Output=LiH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108309.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108310.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 1.9
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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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H 1 R
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Variables:
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R 1.61453
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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 1
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AtmWgt= 7.0160045 1.0078250
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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 2.7928460
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AtZNuc= 3.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 1.1
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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 1 0 0.000000 0.000000 1.614530
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---------------------------------------------------------------------
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Stoichiometry HLi
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Framework group C*V[C*(HLi)]
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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 0.403632
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2 1 0 0.000000 0.000000 -1.210897
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
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Leave Link 202 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 0.3
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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: 3 primitive shells out of 32 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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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0.7236143000D-01 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -2.288264253153
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.288264253153
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.288264253153
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.288264253153
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.288264253153
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0.1410000000D+00 0.1000000000D+01
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There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 16 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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32 basis functions, 53 primitive gaussians, 34 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.9832780444 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 Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 1.2
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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= 32 RedAO= T EigKep= 8.22D-03 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 3.8
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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 Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -8.03787476321570
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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)
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Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
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(PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI)
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(PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG)
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(PI) (PI)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 3.6
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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=996730.
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IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617
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LenX= 13421670617 LenY= 13421669020
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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= 528 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= -7.95884930177017
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DIIS: error= 2.47D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -7.95884930177017 IErMin= 1 ErrMin= 2.47D-02
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ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02
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IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-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= 0.265 Goal= None Shift= 0.000
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GapD= 0.265 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=4.90D-03 MaxDP=9.74D-02 OVMax= 1.22D-01
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Cycle 2 Pass 1 IDiag 1:
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|
|
E= -7.97043551433137 Delta-E= -0.011586212561 Rises=F Damp=T
|
||
|
|
DIIS: error= 1.37D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -7.97043551433137 IErMin= 2 ErrMin= 1.37D-02
|
||
|
|
ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 1.19D-02
|
||
|
|
IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
|
||
|
|
Coeff-Com: -0.118D+01 0.218D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.102D+01 0.202D+01
|
||
|
|
Gap= 0.285 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.04D-03 MaxDP=5.64D-02 DE=-1.16D-02 OVMax= 2.39D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -7.98413828478043 Delta-E= -0.013702770449 Rises=F Damp=F
|
||
|
|
DIIS: error= 9.77D-04 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -7.98413828478043 IErMin= 3 ErrMin= 9.77D-04
|
||
|
|
ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.54D-03
|
||
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03
|
||
|
|
Coeff-Com: 0.503D+00-0.938D+00 0.144D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.498D+00-0.929D+00 0.143D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.20D-04 MaxDP=4.65D-03 DE=-1.37D-02 OVMax= 1.12D-02
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -7.98422192909557 Delta-E= -0.000083644315 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.06D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -7.98422192909557 IErMin= 4 ErrMin= 2.06D-04
|
||
|
|
ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 1.03D-05
|
||
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03
|
||
|
|
Coeff-Com: -0.230D+00 0.435D+00-0.946D+00 0.174D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.229D+00 0.434D+00-0.944D+00 0.174D+01
|
||
|
|
Gap= 0.292 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.41D-04 MaxDP=2.56D-03 DE=-8.36D-05 OVMax= 4.82D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -7.98422986210239 Delta-E= -0.000007933007 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.38D-05 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -7.98422986210239 IErMin= 5 ErrMin= 3.38D-05
|
||
|
|
ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 7.58D-07
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.210D-01-0.414D-01 0.172D+00-0.388D+00 0.124D+01
|
||
|
|
Coeff: 0.210D-01-0.414D-01 0.172D+00-0.388D+00 0.124D+01
|
||
|
|
Gap= 0.292 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.95D-05 MaxDP=2.21D-04 DE=-7.93D-06 OVMax= 3.71D-04
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -7.98422996250615 Delta-E= -0.000000100404 Rises=F Damp=F
|
||
|
|
DIIS: error= 5.14D-06 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -7.98422996250615 IErMin= 6 ErrMin= 5.14D-06
|
||
|
|
ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 2.03D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.613D-03 0.152D-02-0.224D-01 0.404D-01-0.261D+00 0.124D+01
|
||
|
|
Coeff: -0.613D-03 0.152D-02-0.224D-01 0.404D-01-0.261D+00 0.124D+01
|
||
|
|
Gap= 0.292 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.93D-06 MaxDP=4.04D-05 DE=-1.00D-07 OVMax= 1.14D-04
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -7.98422996706018 Delta-E= -0.000000004554 Rises=F Damp=F
|
||
|
|
DIIS: error= 4.75D-07 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -7.98422996706018 IErMin= 7 ErrMin= 4.75D-07
|
||
|
|
ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 4.61D-10
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.164D-03-0.385D-03 0.534D-02-0.833D-02 0.577D-01-0.336D+00
|
||
|
|
Coeff-Com: 0.128D+01
|
||
|
|
Coeff: 0.164D-03-0.385D-03 0.534D-02-0.833D-02 0.577D-01-0.336D+00
|
||
|
|
Coeff: 0.128D+01
|
||
|
|
Gap= 0.292 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.23D-07 MaxDP=2.54D-06 DE=-4.55D-09 OVMax= 6.94D-06
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -7.98422996708623 Delta-E= -0.000000000026 Rises=F Damp=F
|
||
|
|
DIIS: error= 7.95D-08 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.98422996708623 IErMin= 8 ErrMin= 7.95D-08
|
||
|
|
ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-14 BMatP= 4.07D-12
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.282D-04-0.432D-04-0.672D-03 0.869D-03-0.868D-02 0.578D-01
|
||
|
|
Coeff-Com: -0.283D+00 0.123D+01
|
||
|
|
Coeff: 0.282D-04-0.432D-04-0.672D-03 0.869D-03-0.868D-02 0.578D-01
|
||
|
|
Coeff: -0.283D+00 0.123D+01
|
||
|
|
Gap= 0.292 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.39D-08 MaxDP=2.95D-07 DE=-2.61D-11 OVMax= 7.57D-07
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -7.98422996708663 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
|
DIIS: error= 8.30D-09 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -7.98422996708663 IErMin= 9 ErrMin= 8.30D-09
|
||
|
|
ErrMax= 8.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 6.30D-14
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.855D-05 0.171D-04-0.546D-04 0.872D-04-0.261D-03 0.171D-02
|
||
|
|
Coeff-Com: -0.644D-03-0.146D+00 0.115D+01
|
||
|
|
Coeff: -0.855D-05 0.171D-04-0.546D-04 0.872D-04-0.261D-03 0.171D-02
|
||
|
|
Coeff: -0.644D-03-0.146D+00 0.115D+01
|
||
|
|
Gap= 0.292 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.01D-09 MaxDP=7.12D-08 DE=-3.98D-13 OVMax= 1.02D-07
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -7.98422996709 A.U. after 9 cycles
|
||
|
|
NFock= 9 Conv=0.80D-08 -V/T= 2.0050
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 7.944526901479D+00 PE=-2.036866306457D+01 EE= 3.456628151564D+00
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
|
Leave Link 502 at Thu Apr 4 19:09:11 2019, MaxMem= 13421772800 cpu: 7.8
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
|
ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
Largest valence mixing into a core orbital is 3.06D-04
|
||
|
|
Largest core mixing into a valence orbital is 9.22D-05
|
||
|
|
Largest valence mixing into a core orbital is 3.06D-04
|
||
|
|
Largest core mixing into a valence orbital is 9.22D-05
|
||
|
|
Range of M.O.s used for correlation: 2 32
|
||
|
|
NBasis= 32 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
||
|
|
NROrb= 31 NOA= 1 NOB= 1 NVA= 30 NVB= 30
|
||
|
|
Singles contribution to E2= -0.1796811830D-15
|
||
|
|
Leave Link 801 at Thu Apr 4 19:09:11 2019, MaxMem= 13421772800 cpu: 3.8
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 2 MOrb= 1 LenV= 13421588255
|
||
|
|
LASXX= 3896 LTotXX= 3896 LenRXX= 3896
|
||
|
|
LTotAB= 4509 MaxLAS= 18445 LenRXY= 18445
|
||
|
|
NonZer= 19840 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 743237
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 24
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||
|
|
(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= 1 LenV= 13421588255
|
||
|
|
LASXX= 3896 LTotXX= 3896 LenRXX= 3896
|
||
|
|
LTotAB= 4182 MaxLAS= 18445 LenRXY= 18445
|
||
|
|
NonZer= 19840 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 743237
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 24
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
alpha-beta T2 = 0.1435652980D-01 E2= -0.2432726957D-01
|
||
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
ANorm= 0.1007152684D+01
|
||
|
|
E2 = -0.2432726957D-01 EUMP2 = -0.80085572366608D+01
|
||
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
|
E(PUHF)= -0.79842299671D+01 E(PMP2)= -0.80085572367D+01
|
||
|
|
Leave Link 804 at Thu Apr 4 19:09:11 2019, MaxMem= 13421772800 cpu: 2.5
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 13421772800.
|
||
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
|
Using original routines for 1st iteration, S=T.
|
||
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130.
|
||
|
|
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= 528 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= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
MP4(R+Q)= 0.69042095D-02
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 2.3396934D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0239829575
|
||
|
|
E3= -0.65549544D-02 EROMP3= -0.80151121910D+01
|
||
|
|
E4(SDQ)= -0.19044508D-02 ROMP4(SDQ)= -0.80170166418D+01
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.23978014E-01 E(Corr)= -8.0082079815
|
||
|
|
NORM(A)= 0.10069032D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 3.9405823D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0248204170
|
||
|
|
DE(Corr)= -0.30440898E-01 E(CORR)= -8.0146708655 Delta=-6.46D-03
|
||
|
|
NORM(A)= 0.10074402D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 3.6192877D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0262853664
|
||
|
|
DE(Corr)= -0.30703851E-01 E(CORR)= -8.0149338178 Delta=-2.63D-04
|
||
|
|
NORM(A)= 0.10085048D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 3.0313236D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0362039853
|
||
|
|
DE(Corr)= -0.31190865E-01 E(CORR)= -8.0154208318 Delta=-4.87D-04
|
||
|
|
NORM(A)= 0.10182467D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 1.1021970D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0325522722
|
||
|
|
DE(Corr)= -0.34413534E-01 E(CORR)= -8.0186435011 Delta=-3.22D-03
|
||
|
|
NORM(A)= 0.10143069D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 4.4972048D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0335984812
|
||
|
|
DE(Corr)= -0.33251479E-01 E(CORR)= -8.0174814463 Delta= 1.16D-03
|
||
|
|
NORM(A)= 0.10155225D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 2.5981238D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0335932615
|
||
|
|
DE(Corr)= -0.33594158E-01 E(CORR)= -8.0178241247 Delta=-3.43D-04
|
||
|
|
NORM(A)= 0.10155180D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 1.0993789D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0335898375
|
||
|
|
DE(Corr)= -0.33592323E-01 E(CORR)= -8.0178222905 Delta= 1.83D-06
|
||
|
|
NORM(A)= 0.10155123D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 3.7866055D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0335913085
|
||
|
|
DE(Corr)= -0.33590692E-01 E(CORR)= -8.0178206592 Delta= 1.63D-06
|
||
|
|
NORM(A)= 0.10155146D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 1.1321395D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0335913881
|
||
|
|
DE(Corr)= -0.33591373E-01 E(CORR)= -8.0178213399 Delta=-6.81D-07
|
||
|
|
NORM(A)= 0.10155148D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
|
Norm of the A-vectors is 4.0491678D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0335914158
|
||
|
|
DE(Corr)= -0.33591377E-01 E(CORR)= -8.0178213444 Delta=-4.54D-09
|
||
|
|
NORM(A)= 0.10155149D+01
|
||
|
|
CI/CC converged in 11 iterations to DelEn=-4.54D-09 Conv= 1.00D-07 ErrA1= 4.05D-06 Conv= 1.00D-05
|
||
|
|
Largest amplitude= 4.57D-02
|
||
|
|
Time for triples= 0.02 seconds.
|
||
|
|
T4(CCSD)= 0.00000000D+00
|
||
|
|
T5(CCSD)= 0.00000000D+00
|
||
|
|
CCSD(T)= -0.80178213444D+01
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 58.9
|
||
|
|
(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)
|
||
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG)
|
||
|
|
(PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI)
|
||
|
|
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG)
|
||
|
|
(PI) (PI)
|
||
|
|
The electronic state is 1-SG.
|
||
|
|
Alpha occ. eigenvalues -- -2.45523 -0.30021
|
||
|
|
Alpha virt. eigenvalues -- -0.00789 0.01205 0.01205 0.01878 0.03130
|
||
|
|
Alpha virt. eigenvalues -- 0.05082 0.05082 0.08076 0.14342 0.17908
|
||
|
|
Alpha virt. eigenvalues -- 0.18603 0.18603 0.19563 0.19563 0.19989
|
||
|
|
Alpha virt. eigenvalues -- 0.19989 0.23756 0.42968 0.52949 0.52949
|
||
|
|
Alpha virt. eigenvalues -- 0.55656 0.55656 0.56038 0.56460 0.56460
|
||
|
|
Alpha virt. eigenvalues -- 0.97562 1.54932 2.02917 2.03521 2.03521
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
O O V V V
|
||
|
|
Eigenvalues -- -2.45523 -0.30021 -0.00789 0.01205 0.01205
|
||
|
|
1 1 Li 1S 0.99501 -0.10688 -0.04875 0.00000 0.00000
|
||
|
|
2 2S -0.01253 0.32190 0.14063 0.00000 0.00000
|
||
|
|
3 3S -0.00991 0.05412 -0.23867 0.00000 0.00000
|
||
|
|
4 4S 0.00072 -0.00962 0.63093 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.05885 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.05885
|
||
|
|
7 5PZ 0.02681 -0.30327 0.14117 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 -0.06278 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.06278
|
||
|
|
10 6PZ -0.00231 0.02782 0.49431 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 1.02183 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 1.02183
|
||
|
|
13 7PZ 0.00136 -0.00737 0.28248 0.00000 0.00000
|
||
|
|
14 8D 0 -0.00570 0.03908 0.02146 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.01810 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01810
|
||
|
|
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 -0.00404 0.03708 0.00133 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.05386 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.05386
|
||
|
|
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 H 1S 0.00191 0.39813 -0.05539 0.00000 0.00000
|
||
|
|
25 2S 0.03135 0.19914 -0.09819 0.00000 0.00000
|
||
|
|
26 3S 0.00766 0.07392 0.36569 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00028 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
|
29 4PZ 0.00111 0.01347 -0.00004 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00777 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00777
|
||
|
|
32 5PZ 0.00793 -0.00910 -0.02205 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.01878 0.03130 0.05082 0.05082 0.08076
|
||
|
|
1 1 Li 1S 0.03416 0.07114 0.00000 0.00000 0.08106
|
||
|
|
2 2S -0.04852 -0.02697 0.00000 0.00000 0.02462
|
||
|
|
3 3S -0.38026 -0.12999 0.00000 0.00000 -5.54396
|
||
|
|
4 4S 0.00217 1.58108 0.00000 0.00000 -0.04944
|
||
|
|
5 5PX 0.00000 0.00000 0.10400 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.10400 0.00000
|
||
|
|
7 5PZ -0.04820 -0.05702 0.00000 0.00000 -0.17715
|
||
|
|
8 6PX 0.00000 0.00000 1.09297 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 1.09297 0.00000
|
||
|
|
10 6PZ -0.46913 -0.97095 0.00000 0.00000 3.38421
|
||
|
|
11 7PX 0.00000 0.00000 -0.61014 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 -0.61014 0.00000
|
||
|
|
13 7PZ 1.09764 -0.02821 0.00000 0.00000 -0.43309
|
||
|
|
14 8D 0 -0.02673 -0.07277 0.00000 0.00000 0.07464
|
||
|
|
15 8D+1 0.00000 0.00000 -0.05933 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.05933 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 0.01402 0.02725 0.00000 0.00000 -0.22972
|
||
|
|
20 9D+1 0.00000 0.00000 0.19698 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.19698 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 H 1S 0.04465 -0.00383 0.00000 0.00000 0.06478
|
||
|
|
25 2S 0.08663 0.19839 0.00000 0.00000 0.24526
|
||
|
|
26 3S 0.05878 -1.49194 0.00000 0.00000 5.84801
|
||
|
|
27 4PX 0.00000 0.00000 0.00429 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00429 0.00000
|
||
|
|
29 4PZ -0.00049 -0.00009 0.00000 0.00000 -0.01046
|
||
|
|
30 5PX 0.00000 0.00000 0.00875 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00875 0.00000
|
||
|
|
32 5PZ 0.04071 0.02403 0.00000 0.00000 0.07765
|
||
|
|
11 12 13 14 15
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.14342 0.17908 0.18603 0.18603 0.19563
|
||
|
|
1 1 Li 1S -0.01305 0.01994 0.00000 0.00000 0.00000
|
||
|
|
2 2S -0.07239 -1.05641 0.00000 0.00000 0.00000
|
||
|
|
3 3S -3.42910 0.55994 0.00000 0.00000 0.00000
|
||
|
|
4 4S -0.56905 -0.80546 0.00000 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 1.05535 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 1.05535 0.00000 0.00000
|
||
|
|
7 5PZ 0.51671 -0.82005 0.00000 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 -1.04579 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 -1.04579 0.00000 0.00000
|
||
|
|
10 6PZ 1.12644 1.18088 0.00000 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.31748 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.31748 0.00000 0.00000
|
||
|
|
13 7PZ 0.26672 -0.15385 0.00000 0.00000 0.00000
|
||
|
|
14 8D 0 0.12532 0.34558 0.00000 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.06237 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 -0.06237 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 -0.56077
|
||
|
|
19 9D 0 -0.17634 -0.93599 0.00000 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.62356 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.62356 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 1.45944
|
||
|
|
24 2 H 1S -0.08623 -0.06015 0.00000 0.00000 0.00000
|
||
|
|
25 2S -0.46487 -0.29689 0.00000 0.00000 0.00000
|
||
|
|
26 3S 5.06875 1.55438 0.00000 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 -0.01131 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 -0.01131 0.00000 0.00000
|
||
|
|
29 4PZ -0.02023 -0.00246 0.00000 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.18324 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.18324 0.00000 0.00000
|
||
|
|
32 5PZ 0.13202 -0.21056 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.19563 0.19989 0.19989 0.23756 0.42968
|
||
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00870 -0.10376
|
||
|
|
2 2S 0.00000 0.00000 0.00000 -1.24817 0.41140
|
||
|
|
3 3S 0.00000 0.00000 0.00000 6.48724 1.76340
|
||
|
|
4 4S 0.00000 0.00000 0.00000 -0.30932 -0.02238
|
||
|
|
5 5PX 0.00000 -0.71430 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 -0.71430 0.00000 0.00000
|
||
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.67987 -1.24389
|
||
|
|
8 6PX 0.00000 0.38295 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.38295 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 0.00000 0.00000 -2.43917 -0.75420
|
||
|
|
11 7PX 0.00000 -0.10969 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 -0.10969 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 0.00000 0.12605 0.05085
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.29618 -0.99268
|
||
|
|
15 8D+1 0.00000 -0.49598 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 -0.49598 0.00000 0.00000
|
||
|
|
17 8D+2 -0.56077 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 1.62158 1.85783
|
||
|
|
20 9D+1 0.00000 1.35306 0.00000 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 1.35306 0.00000 0.00000
|
||
|
|
22 9D+2 1.45944 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.13834 -0.10434
|
||
|
|
25 2S 0.00000 0.00000 0.00000 -0.99258 -1.60176
|
||
|
|
26 3S 0.00000 0.00000 0.00000 -5.30321 -1.42197
|
||
|
|
27 4PX 0.00000 -0.02894 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 -0.02894 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00895 -0.01341
|
||
|
|
30 5PX 0.00000 0.14526 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.14526 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.11877 0.70622
|
||
|
|
21 22 23 24 25
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.52949 0.52949 0.55656 0.55656 0.56038
|
||
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.06986
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.03644
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.62041
|
||
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.34629
|
||
|
|
5 5PX -0.88339 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 -0.88339 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.11490
|
||
|
|
8 6PX 0.01617 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.01617 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.32440
|
||
|
|
11 7PX 0.00094 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00094 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.01154
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.83362
|
||
|
|
15 8D+1 -0.49117 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 -0.49117 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 2.05061 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 2.05061 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.45087
|
||
|
|
20 9D+1 1.16657 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 1.16657 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 -1.54580 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 -1.54580 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.24450
|
||
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.98236
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 3.69928
|
||
|
|
27 4PX -0.05174 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 -0.05174 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04283
|
||
|
|
30 5PX 1.58921 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 1.58921 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.65917
|
||
|
|
26 27 28 29 30
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.56460 0.56460 0.97562 1.54932 2.02917
|
||
|
|
1 1 Li 1S 0.00000 0.00000 0.43096 -1.14995 0.17201
|
||
|
|
2 2S 0.00000 0.00000 2.92982 -6.18796 0.44419
|
||
|
|
3 3S 0.00000 0.00000 -2.33060 1.79152 0.48090
|
||
|
|
4 4S 0.00000 0.00000 0.27755 -0.35865 0.13161
|
||
|
|
5 5PX -0.65727 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 -0.65727 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.00000 0.00000 -2.09447 4.52155 0.01861
|
||
|
|
8 6PX 0.09225 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.09225 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 0.00000 1.17645 -0.65545 -0.33721
|
||
|
|
11 7PX -0.02080 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 -0.02080 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 -0.18416 0.10615 0.00257
|
||
|
|
14 8D 0 0.00000 0.00000 2.08456 -0.99500 -0.31530
|
||
|
|
15 8D+1 2.11305 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 2.11305 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 -1.17106 -0.60128 0.13791
|
||
|
|
20 9D+1 -1.11162 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 -1.11162 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 H 1S 0.00000 0.00000 -1.20982 -1.05515 0.13779
|
||
|
|
25 2S 0.00000 0.00000 -1.64034 7.41411 -0.10309
|
||
|
|
26 3S 0.00000 0.00000 1.11786 -0.33828 -0.97552
|
||
|
|
27 4PX -0.02770 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 -0.02770 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 -0.03892 0.10467 1.19198
|
||
|
|
30 5PX 0.98757 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.98757 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 -1.08038 2.28381 -0.84296
|
||
|
|
31 32
|
||
|
|
V V
|
||
|
|
Eigenvalues -- 2.03521 2.03521
|
||
|
|
1 1 Li 1S 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.00000
|
||
|
|
3 3S 0.00000 0.00000
|
||
|
|
4 4S 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 0.23789
|
||
|
|
6 5PY 0.23789 0.00000
|
||
|
|
7 5PZ 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.06901
|
||
|
|
9 6PY 0.06901 0.00000
|
||
|
|
10 6PZ 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 -0.02161
|
||
|
|
12 7PY -0.02161 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000
|
||
|
|
14 8D 0 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.26379
|
||
|
|
16 8D-1 0.26379 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 -0.47098
|
||
|
|
21 9D-1 -0.47098 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000
|
||
|
|
25 2S 0.00000 0.00000
|
||
|
|
26 3S 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 1.18502
|
||
|
|
28 4PY 1.18502 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 -0.81758
|
||
|
|
31 5PY -0.81758 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 Li 1S 1.00147
|
||
|
|
2 2S -0.04687 0.10378
|
||
|
|
3 3S -0.01564 0.01754 0.00303
|
||
|
|
4 4S 0.00175 -0.00311 -0.00053 0.00009
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.05909 -0.09796 -0.01668 0.00294 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.00527 0.00898 0.00153 -0.00027 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00214 -0.00239 -0.00041 0.00007 0.00000
|
||
|
|
14 8D 0 -0.00984 0.01265 0.00217 -0.00038 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 -0.00798 0.01199 0.00205 -0.00036 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 H 1S -0.04065 0.12814 0.02153 -0.00383 0.00000
|
||
|
|
25 2S 0.00992 0.06371 0.01047 -0.00189 0.00000
|
||
|
|
26 3S -0.00028 0.02370 0.00392 -0.00071 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ -0.00034 0.00432 0.00072 -0.00013 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00886 -0.00303 -0.00057 0.00009 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 0.00000
|
||
|
|
7 5PZ 0.00000 0.09269
|
||
|
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 -0.00850 0.00000 0.00000 0.00078
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00227 0.00000 0.00000 -0.00021
|
||
|
|
14 8D 0 0.00000 -0.01201 0.00000 0.00000 0.00110
|
||
|
|
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 -0.01135 0.00000 0.00000 0.00104
|
||
|
|
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 H 1S 0.00000 -0.12069 0.00000 0.00000 0.01107
|
||
|
|
25 2S 0.00000 -0.05955 0.00000 0.00000 0.00547
|
||
|
|
26 3S 0.00000 -0.02221 0.00000 0.00000 0.00204
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 -0.00406 0.00000 0.00000 0.00037
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00297 0.00000 0.00000 -0.00027
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.00000
|
||
|
|
12 7PY 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 0.00006
|
||
|
|
14 8D 0 0.00000 0.00000 -0.00030 0.00156
|
||
|
|
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 -0.00028 0.00147 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 H 1S 0.00000 0.00000 -0.00293 0.01555 0.00000
|
||
|
|
25 2S 0.00000 0.00000 -0.00143 0.00760 0.00000
|
||
|
|
26 3S 0.00000 0.00000 -0.00053 0.00285 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 -0.00010 0.00052 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00008 -0.00040 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00139
|
||
|
|
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 H 1S 0.00000 0.00000 0.00000 0.01475 0.00000
|
||
|
|
25 2S 0.00000 0.00000 0.00000 0.00726 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.00271 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00049 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00037 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 9D-1 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.15851
|
||
|
|
25 2S 0.00000 0.00000 0.00000 0.07934 0.04064
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.02944 0.01496
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00537 0.00272
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00361 -0.00156
|
||
|
|
26 27 28 29 30
|
||
|
|
26 3S 0.00552
|
||
|
|
27 4PX 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00100 0.00000 0.00000 0.00018
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ -0.00061 0.00000 0.00000 -0.00011 0.00000
|
||
|
|
31 32
|
||
|
|
31 5PY 0.00000
|
||
|
|
32 5PZ 0.00000 0.00015
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 Li 1S 1.00147
|
||
|
|
2 2S -0.04687 0.10378
|
||
|
|
3 3S -0.01564 0.01754 0.00303
|
||
|
|
4 4S 0.00175 -0.00311 -0.00053 0.00009
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.05909 -0.09796 -0.01668 0.00294 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.00527 0.00898 0.00153 -0.00027 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00214 -0.00239 -0.00041 0.00007 0.00000
|
||
|
|
14 8D 0 -0.00984 0.01265 0.00217 -0.00038 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 -0.00798 0.01199 0.00205 -0.00036 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 H 1S -0.04065 0.12814 0.02153 -0.00383 0.00000
|
||
|
|
25 2S 0.00992 0.06371 0.01047 -0.00189 0.00000
|
||
|
|
26 3S -0.00028 0.02370 0.00392 -0.00071 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ -0.00034 0.00432 0.00072 -0.00013 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00886 -0.00303 -0.00057 0.00009 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 0.00000
|
||
|
|
7 5PZ 0.00000 0.09269
|
||
|
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 -0.00850 0.00000 0.00000 0.00078
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00227 0.00000 0.00000 -0.00021
|
||
|
|
14 8D 0 0.00000 -0.01201 0.00000 0.00000 0.00110
|
||
|
|
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 -0.01135 0.00000 0.00000 0.00104
|
||
|
|
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 H 1S 0.00000 -0.12069 0.00000 0.00000 0.01107
|
||
|
|
25 2S 0.00000 -0.05955 0.00000 0.00000 0.00547
|
||
|
|
26 3S 0.00000 -0.02221 0.00000 0.00000 0.00204
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 -0.00406 0.00000 0.00000 0.00037
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00297 0.00000 0.00000 -0.00027
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.00000
|
||
|
|
12 7PY 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 0.00006
|
||
|
|
14 8D 0 0.00000 0.00000 -0.00030 0.00156
|
||
|
|
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 -0.00028 0.00147 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 H 1S 0.00000 0.00000 -0.00293 0.01555 0.00000
|
||
|
|
25 2S 0.00000 0.00000 -0.00143 0.00760 0.00000
|
||
|
|
26 3S 0.00000 0.00000 -0.00053 0.00285 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 -0.00010 0.00052 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00008 -0.00040 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00139
|
||
|
|
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 H 1S 0.00000 0.00000 0.00000 0.01475 0.00000
|
||
|
|
25 2S 0.00000 0.00000 0.00000 0.00726 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.00271 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00049 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00037 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 9D-1 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.15851
|
||
|
|
25 2S 0.00000 0.00000 0.00000 0.07934 0.04064
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.02944 0.01496
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00537 0.00272
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00361 -0.00156
|
||
|
|
26 27 28 29 30
|
||
|
|
26 3S 0.00552
|
||
|
|
27 4PX 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00100 0.00000 0.00000 0.00018
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ -0.00061 0.00000 0.00000 -0.00011 0.00000
|
||
|
|
31 32
|
||
|
|
31 5PY 0.00000
|
||
|
|
32 5PZ 0.00000 0.00015
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 Li 1S 2.00294
|
||
|
|
2 2S -0.01222 0.20755
|
||
|
|
3 3S -0.00494 0.03022 0.00605
|
||
|
|
4 4S 0.00024 -0.00309 -0.00083 0.00019
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S -0.00297 0.07716 0.00983 -0.00091 0.00000
|
||
|
|
25 2S 0.00300 0.07919 0.01166 -0.00123 0.00000
|
||
|
|
26 3S -0.00007 0.03426 0.00686 -0.00101 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ -0.00003 0.00086 0.00005 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00504 -0.00247 -0.00022 0.00001 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 0.00000
|
||
|
|
7 5PZ 0.00000 0.18538
|
||
|
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 -0.01065 0.00000 0.00000 0.00156
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00076 0.00000 0.00000 -0.00023
|
||
|
|
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 H 1S 0.00000 0.10499 0.00000 0.00000 -0.00424
|
||
|
|
25 2S 0.00000 0.07515 0.00000 0.00000 -0.00458
|
||
|
|
26 3S 0.00000 0.01367 0.00000 0.00000 -0.00187
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00085 0.00000 0.00000 0.00002
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 -0.00012 0.00000 0.00000 -0.00012
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.00000
|
||
|
|
12 7PY 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 0.00011
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00312
|
||
|
|
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 0.00260 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 H 1S 0.00000 0.00000 0.00024 0.01451 0.00000
|
||
|
|
25 2S 0.00000 0.00000 0.00031 0.00563 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.00025 0.00032 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00001 0.00022 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00278
|
||
|
|
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 H 1S 0.00000 0.00000 0.00000 0.01017 0.00000
|
||
|
|
25 2S 0.00000 0.00000 0.00000 0.00554 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.00051 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 9D-1 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.31703
|
||
|
|
25 2S 0.00000 0.00000 0.00000 0.10868 0.08128
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.01789 0.02117
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28 29 30
|
||
|
|
26 3S 0.01105
|
||
|
|
27 4PX 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00037
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
|
||
|
|
31 32
|
||
|
|
31 5PY 0.00000
|
||
|
|
32 5PZ 0.00000 0.00029
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 Li 1S 1.99098 0.99549 0.99549 0.00000
|
||
|
|
2 2S 0.41148 0.20574 0.20574 0.00000
|
||
|
|
3 3S 0.05867 0.02934 0.02934 0.00000
|
||
|
|
4 4S -0.00663 -0.00332 -0.00332 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.37004 0.18502 0.18502 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.02010 -0.01005 -0.01005 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00145 0.00073 0.00073 0.00000
|
||
|
|
14 8D 0 0.02639 0.01320 0.01320 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.02180 0.01090 0.01090 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.65237 0.32619 0.32619 0.00000
|
||
|
|
25 2S 0.38579 0.19290 0.19290 0.00000
|
||
|
|
26 3S 0.10301 0.05151 0.05151 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00191 0.00096 0.00096 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00283 0.00141 0.00141 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2
|
||
|
|
1 Li 2.413419 0.440664
|
||
|
|
2 H 0.440664 0.705252
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2
|
||
|
|
1 Li 0.000000 0.000000
|
||
|
|
2 H 0.000000 0.000000
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 Li 0.145916 0.000000
|
||
|
|
2 H -0.145916 0.000000
|
||
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 Li 0.000000 0.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 20.5031
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= 6.0699 Tot= 6.0699
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -5.4593 YY= -5.4593 ZZ= -7.2684
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= 0.6030 YY= 0.6030 ZZ= -1.2061
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 14.6991 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= 4.4462 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= 4.4462 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -12.6082 YYYY= -12.6082 ZZZZ= -37.0764 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -4.2027 XXZZ= -8.2037 YYZZ= -8.2037
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 9.832780444388D-01 E-N=-2.036866308153D+01 KE= 7.944526901479D+00
|
||
|
|
Symmetry A1 KE= 7.944526901479D+00
|
||
|
|
Symmetry A2 KE=-5.546340533637D-52
|
||
|
|
Symmetry B1 KE= 0.000000000000D+00
|
||
|
|
Symmetry B2 KE= 0.000000000000D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 O -2.455227 3.594241
|
||
|
|
2 O -0.300213 0.378022
|
||
|
|
3 V -0.007886 0.055156
|
||
|
|
4 V 0.012051 0.014682
|
||
|
|
5 V 0.012051 0.014682
|
||
|
|
6 V 0.018779 0.038934
|
||
|
|
7 V 0.031298 0.066870
|
||
|
|
8 V 0.050820 0.081056
|
||
|
|
9 V 0.050820 0.081056
|
||
|
|
10 V 0.080763 0.136907
|
||
|
|
11 V 0.143421 0.155250
|
||
|
|
12 V 0.179078 0.295837
|
||
|
|
13 V 0.186030 0.300741
|
||
|
|
14 V 0.186030 0.300741
|
||
|
|
15 V 0.195634 0.213924
|
||
|
|
16 V 0.195634 0.213924
|
||
|
|
17 V 0.199886 0.248638
|
||
|
|
18 V 0.199886 0.248638
|
||
|
|
19 V 0.237564 0.333445
|
||
|
|
20 V 0.429681 0.619286
|
||
|
|
21 V 0.529491 0.549167
|
||
|
|
22 V 0.529491 0.549167
|
||
|
|
23 V 0.556558 0.639707
|
||
|
|
24 V 0.556558 0.639707
|
||
|
|
25 V 0.560384 0.661418
|
||
|
|
26 V 0.564603 0.631383
|
||
|
|
27 V 0.564603 0.631383
|
||
|
|
28 V 0.975623 1.573964
|
||
|
|
29 V 1.549323 3.246192
|
||
|
|
30 V 2.029169 2.272425
|
||
|
|
31 V 2.035212 2.211160
|
||
|
|
32 V 2.035212 2.211160
|
||
|
|
Total kinetic energy from orbitals= 7.944526901479D+00
|
||
|
|
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 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
1 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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 4.3
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H1Li1\LOOS\04-Apr-201
|
||
|
|
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452
|
||
|
|
972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.98423\MP2=-8.0085572\MP
|
||
|
|
3=-8.0151122\PUHF=-7.98423\PMP2-0=-8.0085572\MP4SDQ=-8.0170166\CCSD=-8
|
||
|
|
.0178213\CCSD(T)=-8.0178213\RMSD=8.008e-09\PG=C*V [C*(H1Li1)]\\@
|
||
|
|
|
||
|
|
|
||
|
|
Cherishing children is the mark of a civilized society.
|
||
|
|
-- Joan Ganz Cooney
|
||
|
|
Job cpu time: 0 days 0 hours 1 minutes 33.3 seconds.
|
||
|
|
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Thu Apr 4 19:09:14 2019.
|