2529 lines
156 KiB
Plaintext
2529 lines
156 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=P2.inp
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Output=P2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-111680.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111681.
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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 19:21:42 2019, MaxMem= 13421772800 cpu: 2.0
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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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P
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P 1 PP
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Variables:
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PP 1.89532
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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= 31 31
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AtmWgt= 30.9737634 30.9737634
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 1.1316000 1.1316000
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AtZNuc= 15.0000000 15.0000000
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Leave Link 101 at Thu Apr 4 19:21:42 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 15 0 0.000000 0.000000 0.000000
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2 15 0 0.000000 0.000000 1.895316
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---------------------------------------------------------------------
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Stoichiometry P2
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Framework group D*H[C*(P.P)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.947658
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2 15 0 0.000000 0.000000 -0.947658
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665
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Leave Link 202 at Thu Apr 4 19:21:42 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: 20 primitive shells out of 106 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611
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0.9484000000D+05 0.2552359878D-03
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0.1422000000D+05 0.1979823882D-02
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0.3236000000D+04 0.1026485203D-01
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0.9171000000D+03 0.4143747364D-01
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0.2995000000D+03 0.1318300687D+00
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0.1081000000D+03 0.3082722231D+00
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0.4218000000D+02 0.4198812898D+00
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0.1728000000D+02 0.2224305272D+00
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0.4858000000D+01 0.1841567602D-01
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Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611
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0.3236000000D+04 -0.5968380732D-04
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0.9171000000D+03 -0.1893137803D-03
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0.2995000000D+03 -0.3531267320D-02
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0.1081000000D+03 -0.1578691497D-01
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0.4218000000D+02 -0.8178538072D-01
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0.1728000000D+02 -0.5315517357D-01
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0.4858000000D+01 0.5091508541D+00
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0.1818000000D+01 0.5935962500D+00
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Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611
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0.3236000000D+04 -0.4939578343D-05
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0.9171000000D+03 0.1847442598D-04
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0.1081000000D+03 0.1007488212D-02
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0.4218000000D+02 0.3104108700D-02
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0.1728000000D+02 0.7609426376D-02
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0.4858000000D+01 -0.9223370252D-01
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0.1818000000D+01 -0.3856048195D+00
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0.3372000000D+00 0.1196823700D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611
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0.1232000000D+00 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611
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0.4170000000D-01 0.1000000000D+01
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Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.790814276611
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0.3705000000D+03 0.3971948121D-02
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0.8733000000D+02 0.3040942277D-01
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0.2759000000D+02 0.1303107929D+00
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0.1000000000D+02 0.3294093415D+00
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0.3825000000D+01 0.4602762565D+00
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0.1494000000D+01 0.2528480381D+00
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Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.790814276611
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0.8733000000D+02 0.4203417805D-03
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0.2759000000D+02 -0.2170318972D-02
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0.1000000000D+02 0.4277732466D-04
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0.3825000000D+01 -0.4223986262D-01
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0.1494000000D+01 0.9232244981D-01
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0.3921000000D+00 0.9549145721D+00
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Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.790814276611
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0.1186000000D+00 0.1000000000D+01
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Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.790814276611
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0.3430000000D-01 0.1000000000D+01
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Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.790814276611
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0.3730000000D+00 0.1000000000D+01
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Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.790814276611
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0.1130000000D+00 0.1000000000D+01
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Atom P2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.790814276611
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0.9484000000D+05 0.2552359878D-03
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0.1422000000D+05 0.1979823882D-02
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0.3236000000D+04 0.1026485203D-01
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0.9171000000D+03 0.4143747364D-01
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0.2995000000D+03 0.1318300687D+00
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0.1081000000D+03 0.3082722231D+00
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0.4218000000D+02 0.4198812898D+00
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0.1728000000D+02 0.2224305272D+00
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0.4858000000D+01 0.1841567602D-01
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Atom P2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.790814276611
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0.3236000000D+04 -0.5968380732D-04
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0.9171000000D+03 -0.1893137803D-03
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0.2995000000D+03 -0.3531267320D-02
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0.1081000000D+03 -0.1578691497D-01
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0.4218000000D+02 -0.8178538072D-01
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0.1728000000D+02 -0.5315517357D-01
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0.4858000000D+01 0.5091508541D+00
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0.1818000000D+01 0.5935962500D+00
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Atom P2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.790814276611
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0.3236000000D+04 -0.4939578343D-05
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0.9171000000D+03 0.1847442598D-04
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0.1081000000D+03 0.1007488212D-02
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0.4218000000D+02 0.3104108700D-02
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0.1728000000D+02 0.7609426376D-02
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0.4858000000D+01 -0.9223370252D-01
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0.1818000000D+01 -0.3856048195D+00
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0.3372000000D+00 0.1196823700D+01
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Atom P2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.790814276611
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0.1232000000D+00 0.1000000000D+01
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Atom P2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.790814276611
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0.4170000000D-01 0.1000000000D+01
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Atom P2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.790814276611
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0.3705000000D+03 0.3971948121D-02
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0.8733000000D+02 0.3040942277D-01
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0.2759000000D+02 0.1303107929D+00
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0.1000000000D+02 0.3294093415D+00
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0.3825000000D+01 0.4602762565D+00
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0.1494000000D+01 0.2528480381D+00
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Atom P2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.790814276611
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0.8733000000D+02 0.4203417805D-03
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0.2759000000D+02 -0.2170318972D-02
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0.1000000000D+02 0.4277732466D-04
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0.3825000000D+01 -0.4223986262D-01
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0.1494000000D+01 0.9232244981D-01
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0.3921000000D+00 0.9549145721D+00
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Atom P2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.790814276611
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0.1186000000D+00 0.1000000000D+01
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Atom P2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.790814276611
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0.3430000000D-01 0.1000000000D+01
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Atom P2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.790814276611
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0.3730000000D+00 0.1000000000D+01
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Atom P2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.790814276611
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0.1130000000D+00 0.1000000000D+01
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There are 15 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 13 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 6 symmetry adapted basis functions of B2G symmetry.
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There are 6 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 13 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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54 basis functions, 162 primitive gaussians, 58 cartesian basis functions
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15 alpha electrons 15 beta electrons
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nuclear repulsion energy 62.8205847303 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 54 RedAO= T EigKep= 8.66D-04 NBF= 13 2 6 6 2 13 6 6
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NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6
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Leave Link 302 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 4.0
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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 19:21:42 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -680.776927148006
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
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(PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG)
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Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
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(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
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(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
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(SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG)
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(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 3.5
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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=2012268.
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IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317
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LenX= 13421440317 LenY= 13421436512
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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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -681.435903761402
|
|
DIIS: error= 3.38D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -681.435903761402 IErMin= 1 ErrMin= 3.38D-02
|
|
ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-02 BMatP= 6.26D-02
|
|
IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
GapD= 0.386 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=5.53D-03 MaxDP=4.84D-02 OVMax= 6.51D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -681.452604999005 Delta-E= -0.016701237603 Rises=F Damp=T
|
|
DIIS: error= 1.66D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -681.452604999005 IErMin= 2 ErrMin= 1.66D-02
|
|
ErrMax= 1.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 6.26D-02
|
|
IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01
|
|
Coeff-Com: -0.996D+00 0.200D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.831D+00 0.183D+01
|
|
Gap= 0.389 Goal= None Shift= 0.000
|
|
RMSDP=3.30D-03 MaxDP=3.66D-02 DE=-1.67D-02 OVMax= 1.46D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -681.469759168180 Delta-E= -0.017154169175 Rises=F Damp=F
|
|
DIIS: error= 1.83D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -681.469759168180 IErMin= 3 ErrMin= 1.83D-03
|
|
ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-05 BMatP= 1.63D-02
|
|
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02
|
|
Coeff-Com: -0.808D-01 0.139D+00 0.942D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.793D-01 0.137D+00 0.943D+00
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
RMSDP=4.21D-04 MaxDP=5.80D-03 DE=-1.72D-02 OVMax= 5.75D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -681.469899587220 Delta-E= -0.000140419040 Rises=F Damp=F
|
|
DIIS: error= 4.65D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -681.469899587220 IErMin= 4 ErrMin= 4.65D-04
|
|
ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 5.85D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03
|
|
Coeff-Com: 0.712D-01-0.138D+00-0.345D+00 0.141D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.708D-01-0.137D+00-0.343D+00 0.141D+01
|
|
Gap= 0.387 Goal= None Shift= 0.000
|
|
RMSDP=1.78D-04 MaxDP=2.60D-03 DE=-1.40D-04 OVMax= 2.43D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -681.469920745538 Delta-E= -0.000021158318 Rises=F Damp=F
|
|
DIIS: error= 8.15D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -681.469920745538 IErMin= 5 ErrMin= 8.15D-05
|
|
ErrMax= 8.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 5.64D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.827D-02 0.166D-01 0.293D-01-0.196D+00 0.116D+01
|
|
Coeff: -0.827D-02 0.166D-01 0.293D-01-0.196D+00 0.116D+01
|
|
Gap= 0.387 Goal= None Shift= 0.000
|
|
RMSDP=1.15D-05 MaxDP=1.48D-04 DE=-2.12D-05 OVMax= 3.28D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -681.469921029189 Delta-E= -0.000000283651 Rises=F Damp=F
|
|
DIIS: error= 2.26D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -681.469921029189 IErMin= 6 ErrMin= 2.26D-05
|
|
ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 6.71D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.925D-03-0.209D-02 0.173D-02 0.249D-01-0.466D+00 0.144D+01
|
|
Coeff: 0.925D-03-0.209D-02 0.173D-02 0.249D-01-0.466D+00 0.144D+01
|
|
Gap= 0.387 Goal= None Shift= 0.000
|
|
RMSDP=4.17D-06 MaxDP=5.46D-05 DE=-2.84D-07 OVMax= 1.06D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -681.469921050770 Delta-E= -0.000000021581 Rises=F Damp=F
|
|
DIIS: error= 1.55D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -681.469921050770 IErMin= 7 ErrMin= 1.55D-06
|
|
ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 4.92D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.212D-04-0.153D-05-0.104D-02 0.491D-03 0.471D-01-0.221D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: 0.212D-04-0.153D-05-0.104D-02 0.491D-03 0.471D-01-0.221D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.387 Goal= None Shift= 0.000
|
|
RMSDP=4.06D-07 MaxDP=3.95D-06 DE=-2.16D-08 OVMax= 7.75D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -681.469921050923 Delta-E= -0.000000000153 Rises=F Damp=F
|
|
DIIS: error= 1.88D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -681.469921050923 IErMin= 8 ErrMin= 1.88D-07
|
|
ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-13 BMatP= 4.10D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.630D-05 0.680D-05 0.144D-03-0.169D-03-0.428D-02 0.275D-01
|
|
Coeff-Com: -0.244D+00 0.122D+01
|
|
Coeff: -0.630D-05 0.680D-05 0.144D-03-0.169D-03-0.428D-02 0.275D-01
|
|
Coeff: -0.244D+00 0.122D+01
|
|
Gap= 0.387 Goal= None Shift= 0.000
|
|
RMSDP=5.95D-08 MaxDP=4.66D-07 DE=-1.53D-10 OVMax= 9.89D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -681.469921050925 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 2.33D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -681.469921050925 IErMin= 9 ErrMin= 2.33D-08
|
|
ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 6.98D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.126D-06 0.668D-06-0.246D-04 0.394D-04 0.401D-03-0.444D-02
|
|
Coeff-Com: 0.550D-01-0.387D+00 0.134D+01
|
|
Coeff: 0.126D-06 0.668D-06-0.246D-04 0.394D-04 0.401D-03-0.444D-02
|
|
Coeff: 0.550D-01-0.387D+00 0.134D+01
|
|
Gap= 0.387 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-08 MaxDP=1.06D-07 DE=-2.39D-12 OVMax= 1.81D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -681.469921050926 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 3.18D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -681.469921050926 IErMin=10 ErrMin= 3.18D-09
|
|
ErrMax= 3.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-16 BMatP= 2.22D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.387D-06 0.704D-06 0.194D-05-0.110D-04 0.785D-04 0.105D-03
|
|
Coeff-Com: -0.558D-02 0.563D-01-0.279D+00 0.123D+01
|
|
Coeff: -0.387D-06 0.704D-06 0.194D-05-0.110D-04 0.785D-04 0.105D-03
|
|
Coeff: -0.558D-02 0.563D-01-0.279D+00 0.123D+01
|
|
Gap= 0.387 Goal= None Shift= 0.000
|
|
RMSDP=1.37D-09 MaxDP=1.74D-08 DE=-5.68D-13 OVMax= 1.58D-08
|
|
|
|
SCF Done: E(ROHF) = -681.469921051 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.14D-08 -V/T= 2.0003
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 6.812883461030D+02 PE=-1.749489137165D+03 EE= 3.239102852807D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 19:21:43 2019, MaxMem= 13421772800 cpu: 10.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.96D-04
|
|
Largest core mixing into a valence orbital is 2.35D-04
|
|
Largest valence mixing into a core orbital is 3.96D-04
|
|
Largest core mixing into a valence orbital is 2.35D-04
|
|
Range of M.O.s used for correlation: 11 54
|
|
NBasis= 54 NAE= 15 NBE= 15 NFC= 10 NFV= 0
|
|
NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.14833433D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.14833433D+02
|
|
|
|
Singles contribution to E2= -0.4040126993D-17
|
|
Leave Link 801 at Thu Apr 4 19:21:43 2019, MaxMem= 13421772800 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 13421529142
|
|
LASXX= 25106 LTotXX= 25106 LenRXX= 52852
|
|
LTotAB= 27746 MaxLAS= 209660 LenRXY= 0
|
|
NonZer= 77958 LenScr= 720896 LnRSAI= 209660
|
|
LnScr1= 720896 LExtra= 0 Total= 1704304
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 5 LenV= 13421529142
|
|
LASXX= 25106 LTotXX= 25106 LenRXX= 46804
|
|
LTotAB= 21698 MaxLAS= 209660 LenRXY= 0
|
|
NonZer= 71910 LenScr= 720896 LnRSAI= 209660
|
|
LnScr1= 720896 LExtra= 0 Total= 1698256
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.2087683732D-01 E2= -0.3017483673D-01
|
|
alpha-beta T2 = 0.1164555167D+00 E2= -0.1750679860D+00
|
|
beta-beta T2 = 0.2087683732D-01 E2= -0.3017483673D-01
|
|
ANorm= 0.1076201278D+01
|
|
E2 = -0.2354176594D+00 EUMP2 = -0.68170533871036D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.68146992105D+03 E(PMP2)= -0.68170533871D+03
|
|
Leave Link 804 at Thu Apr 4 19:21:44 2019, MaxMem= 13421772800 cpu: 5.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 10 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=1930757.
|
|
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= 1485 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.25918094D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.2642650D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2252076615
|
|
E3= -0.15245216D-01 EROMP3= -0.68172058393D+03
|
|
E4(SDQ)= -0.20868014D-02 ROMP4(SDQ)= -0.68172267073D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.22474478 E(Corr)= -681.69466583
|
|
NORM(A)= 0.10687664D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.5176634D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2308993961
|
|
DE(Corr)= -0.24014863 E(CORR)= -681.71006968 Delta=-1.54D-02
|
|
NORM(A)= 0.10719222D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.2041263D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2406995367
|
|
DE(Corr)= -0.24382220 E(CORR)= -681.71374325 Delta=-3.67D-03
|
|
NORM(A)= 0.10796605D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.1146516D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2515680979
|
|
DE(Corr)= -0.24682592 E(CORR)= -681.71674697 Delta=-3.00D-03
|
|
NORM(A)= 0.10918605D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.3047845D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2521835830
|
|
DE(Corr)= -0.25232490 E(CORR)= -681.72224595 Delta=-5.50D-03
|
|
NORM(A)= 0.10930584D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.3938222D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2528746955
|
|
DE(Corr)= -0.25251191 E(CORR)= -681.72243296 Delta=-1.87D-04
|
|
NORM(A)= 0.10940606D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.5508723D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2528691630
|
|
DE(Corr)= -0.25287509 E(CORR)= -681.72279614 Delta=-3.63D-04
|
|
NORM(A)= 0.10940669D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.0520041D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2528746739
|
|
DE(Corr)= -0.25287482 E(CORR)= -681.72279587 Delta= 2.66D-07
|
|
NORM(A)= 0.10940665D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.7161152D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2528729192
|
|
DE(Corr)= -0.25287281 E(CORR)= -681.72279386 Delta= 2.01D-06
|
|
NORM(A)= 0.10940656D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.1116572D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2528737566
|
|
DE(Corr)= -0.25287351 E(CORR)= -681.72279456 Delta=-7.02D-07
|
|
NORM(A)= 0.10940659D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.3338654D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2528736536
|
|
DE(Corr)= -0.25287359 E(CORR)= -681.72279465 Delta=-8.34D-08
|
|
NORM(A)= 0.10940659D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.1719261D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2528737015
|
|
DE(Corr)= -0.25287368 E(CORR)= -681.72279473 Delta=-8.81D-08
|
|
NORM(A)= 0.10940660D+01
|
|
CI/CC converged in 12 iterations to DelEn=-8.81D-08 Conv= 1.00D-07 ErrA1= 4.17D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 15 15 17 17 -0.108132D+00
|
|
ABAB 14 14 16 16 -0.108132D+00
|
|
Largest amplitude= 1.08D-01
|
|
Time for triples= 3252.26 seconds.
|
|
T4(CCSD)= -0.16231641D-01
|
|
T5(CCSD)= 0.54565049D-03
|
|
CCSD(T)= -0.68173848072D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 19:24:17 2019, MaxMem= 13421772800 cpu: 3546.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG)
|
|
(DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
|
(SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG)
|
|
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -79.98404 -79.98404 -7.52546 -7.52482 -5.41802
|
|
Alpha occ. eigenvalues -- -5.41640 -5.41640 -5.41614 -5.41614 -5.41577
|
|
Alpha occ. eigenvalues -- -0.90787 -0.60948 -0.41001 -0.37275 -0.37275
|
|
Alpha virt. eigenvalues -- 0.01439 0.01439 0.05845 0.09167 0.09995
|
|
Alpha virt. eigenvalues -- 0.09995 0.11003 0.14000 0.14000 0.19983
|
|
Alpha virt. eigenvalues -- 0.24180 0.24180 0.25328 0.31785 0.31785
|
|
Alpha virt. eigenvalues -- 0.35857 0.37618 0.37618 0.48403 0.48403
|
|
Alpha virt. eigenvalues -- 0.51741 0.68792 0.68792 0.71289 0.77428
|
|
Alpha virt. eigenvalues -- 0.77788 0.80814 0.80814 0.81592 0.81592
|
|
Alpha virt. eigenvalues -- 0.85683 0.85683 0.95382 0.95382 1.02747
|
|
Alpha virt. eigenvalues -- 1.12531 1.12531 1.32094 1.56942
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -79.98404 -79.98404 -7.52546 -7.52482 -5.41802
|
|
1 1 P 1S 0.70786 0.70787 -0.19104 -0.19091 -0.00066
|
|
2 2S -0.00271 -0.00262 0.73153 0.73339 0.00245
|
|
3 3S 0.00055 0.00086 0.02458 0.03016 -0.00124
|
|
4 4S -0.00039 -0.00236 -0.01033 -0.04692 -0.00112
|
|
5 5S 0.00010 -0.00043 0.00237 -0.00420 0.00061
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00003 -0.00002 -0.00153 -0.00133 0.70272
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.00005 -0.00085 -0.00151 0.01282
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00002 0.00134 0.00062 0.02437 -0.00207
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00001 0.00010 -0.00014 0.00099 0.00001
|
|
18 10D 0 -0.00003 -0.00002 -0.00010 0.00000 -0.00078
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00003 -0.00039 -0.00086 -0.00699 0.00113
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.70786 -0.70787 -0.19104 0.19091 -0.00066
|
|
29 2S -0.00271 0.00262 0.73153 -0.73339 0.00245
|
|
30 3S 0.00055 -0.00086 0.02458 -0.03016 -0.00124
|
|
31 4S -0.00039 0.00236 -0.01033 0.04692 -0.00112
|
|
32 5S 0.00010 0.00043 0.00237 0.00420 0.00061
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00003 -0.00002 0.00153 -0.00133 -0.70272
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 -0.00005 0.00085 -0.00151 -0.01282
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00002 0.00134 -0.00062 0.02437 0.00207
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00001 0.00010 0.00014 0.00099 -0.00001
|
|
45 10D 0 -0.00003 0.00002 -0.00010 0.00000 -0.00078
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00003 0.00039 -0.00086 0.00699 0.00113
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
|
|
Eigenvalues -- -5.41640 -5.41640 -5.41614 -5.41614 -5.41577
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00039
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00235
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00490
|
|
6 6PX 0.70309 0.00000 0.00000 0.70315 0.00000
|
|
7 6PY 0.00000 0.70309 0.70315 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70369
|
|
9 7PX 0.01289 0.00000 0.00000 0.01307 0.00000
|
|
10 7PY 0.00000 0.01289 0.01307 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01231
|
|
12 8PX -0.00196 0.00000 0.00000 -0.00366 0.00000
|
|
13 8PY 0.00000 -0.00196 -0.00366 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00377
|
|
15 9PX 0.00053 0.00000 0.00000 0.00068 0.00000
|
|
16 9PY 0.00000 0.00053 0.00068 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00109
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00038
|
|
19 10D+1 -0.00002 0.00000 0.00000 -0.00018 0.00000
|
|
20 10D-1 0.00000 -0.00002 -0.00018 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00070
|
|
24 11D+1 0.00001 0.00000 0.00000 0.00116 0.00000
|
|
25 11D-1 0.00000 0.00001 0.00116 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00039
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 -0.00235
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 -0.00490
|
|
33 6PX 0.70309 0.00000 0.00000 -0.70315 0.00000
|
|
34 6PY 0.00000 0.70309 -0.70315 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70369
|
|
36 7PX 0.01289 0.00000 0.00000 -0.01307 0.00000
|
|
37 7PY 0.00000 0.01289 -0.01307 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01231
|
|
39 8PX -0.00196 0.00000 0.00000 0.00366 0.00000
|
|
40 8PY 0.00000 -0.00196 0.00366 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00377
|
|
42 9PX 0.00053 0.00000 0.00000 -0.00068 0.00000
|
|
43 9PY 0.00000 0.00053 -0.00068 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00109
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
46 10D+1 0.00002 0.00000 0.00000 -0.00018 0.00000
|
|
47 10D-1 0.00000 0.00002 -0.00018 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
51 11D+1 -0.00001 0.00000 0.00000 0.00116 0.00000
|
|
52 11D-1 0.00000 -0.00001 0.00116 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
|
Eigenvalues -- -0.90787 -0.60948 -0.41001 -0.37275 -0.37275
|
|
1 1 P 1S 0.05035 0.05027 0.01345 0.00000 0.00000
|
|
2 2S -0.19510 -0.19261 -0.05616 0.00000 0.00000
|
|
3 3S 0.33924 0.36176 0.09542 0.00000 0.00000
|
|
4 4S 0.26123 0.40418 0.23366 0.00000 0.00000
|
|
5 5S -0.00263 -0.02117 0.04724 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.15831 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.15831
|
|
8 6PZ 0.07078 -0.06611 -0.18220 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.34771 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.34771
|
|
11 7PZ -0.12912 0.14787 0.40643 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.31424 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.31424
|
|
14 8PZ -0.04019 0.09451 0.28237 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.02277 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.02277
|
|
17 9PZ 0.00857 0.01242 0.00646 0.00000 0.00000
|
|
18 10D 0 0.04259 -0.01281 -0.04284 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.06778 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.06778
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00220 0.00361 -0.00384 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02168 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.02168
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.05035 -0.05027 0.01345 0.00000 0.00000
|
|
29 2S -0.19510 0.19261 -0.05616 0.00000 0.00000
|
|
30 3S 0.33924 -0.36176 0.09542 0.00000 0.00000
|
|
31 4S 0.26123 -0.40418 0.23366 0.00000 0.00000
|
|
32 5S -0.00263 0.02117 0.04724 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.15831 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.15831
|
|
35 6PZ -0.07078 -0.06611 0.18220 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.34771 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.34771
|
|
38 7PZ 0.12912 0.14787 -0.40643 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.31424 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.31424
|
|
41 8PZ 0.04019 0.09451 -0.28237 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.02277 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.02277
|
|
44 9PZ -0.00857 0.01242 -0.00646 0.00000 0.00000
|
|
45 10D 0 0.04259 0.01281 -0.04284 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.06778 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.06778
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00220 -0.00361 -0.00384 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.02168 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.02168
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- 0.01439 0.01439 0.05845 0.09167 0.09995
|
|
1 1 P 1S 0.00000 0.00000 0.00957 -0.01081 0.00000
|
|
2 2S 0.00000 0.00000 -0.05529 0.08015 0.00000
|
|
3 3S 0.00000 0.00000 0.04195 -0.01349 0.00000
|
|
4 4S 0.00000 0.00000 0.67189 -0.71367 0.00000
|
|
5 5S 0.00000 0.00000 5.68072 1.00827 0.00000
|
|
6 6PX 0.00000 -0.13872 0.00000 0.00000 0.00000
|
|
7 6PY -0.13872 0.00000 0.00000 0.00000 0.04299
|
|
8 6PZ 0.00000 0.00000 0.00507 0.03518 0.00000
|
|
9 7PX 0.00000 0.30977 0.00000 0.00000 0.00000
|
|
10 7PY 0.30977 0.00000 0.00000 0.00000 -0.07171
|
|
11 7PZ 0.00000 0.00000 0.00643 -0.06552 0.00000
|
|
12 8PX 0.00000 0.42220 0.00000 0.00000 0.00000
|
|
13 8PY 0.42220 0.00000 0.00000 0.00000 -0.35027
|
|
14 8PZ 0.00000 0.00000 -0.77055 -0.25614 0.00000
|
|
15 9PX 0.00000 0.57206 0.00000 0.00000 0.00000
|
|
16 9PY 0.57206 0.00000 0.00000 0.00000 0.66862
|
|
17 9PZ 0.00000 0.00000 -2.47235 0.72432 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01872 -0.00255 0.00000
|
|
19 10D+1 0.00000 0.04927 0.00000 0.00000 0.00000
|
|
20 10D-1 0.04927 0.00000 0.00000 0.00000 0.03394
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.26799 -0.03709 0.00000
|
|
24 11D+1 0.00000 0.01796 0.00000 0.00000 0.00000
|
|
25 11D-1 0.01796 0.00000 0.00000 0.00000 0.03052
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 -0.00957 -0.01081 0.00000
|
|
29 2S 0.00000 0.00000 0.05529 0.08015 0.00000
|
|
30 3S 0.00000 0.00000 -0.04195 -0.01349 0.00000
|
|
31 4S 0.00000 0.00000 -0.67189 -0.71367 0.00000
|
|
32 5S 0.00000 0.00000 -5.68072 1.00827 0.00000
|
|
33 6PX 0.00000 0.13872 0.00000 0.00000 0.00000
|
|
34 6PY 0.13872 0.00000 0.00000 0.00000 0.04299
|
|
35 6PZ 0.00000 0.00000 0.00507 -0.03518 0.00000
|
|
36 7PX 0.00000 -0.30977 0.00000 0.00000 0.00000
|
|
37 7PY -0.30977 0.00000 0.00000 0.00000 -0.07171
|
|
38 7PZ 0.00000 0.00000 0.00643 0.06552 0.00000
|
|
39 8PX 0.00000 -0.42220 0.00000 0.00000 0.00000
|
|
40 8PY -0.42220 0.00000 0.00000 0.00000 -0.35027
|
|
41 8PZ 0.00000 0.00000 -0.77055 0.25614 0.00000
|
|
42 9PX 0.00000 -0.57206 0.00000 0.00000 0.00000
|
|
43 9PY -0.57206 0.00000 0.00000 0.00000 0.66862
|
|
44 9PZ 0.00000 0.00000 -2.47235 -0.72432 0.00000
|
|
45 10D 0 0.00000 0.00000 0.01872 -0.00255 0.00000
|
|
46 10D+1 0.00000 0.04927 0.00000 0.00000 0.00000
|
|
47 10D-1 0.04927 0.00000 0.00000 0.00000 -0.03394
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.26799 -0.03709 0.00000
|
|
51 11D+1 0.00000 0.01796 0.00000 0.00000 0.00000
|
|
52 11D-1 0.01796 0.00000 0.00000 0.00000 -0.03052
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.09995 0.11003 0.14000 0.14000 0.19983
|
|
1 1 P 1S 0.00000 0.00708 0.00000 0.00000 -0.02447
|
|
2 2S 0.00000 -0.05079 0.00000 0.00000 0.04853
|
|
3 3S 0.00000 0.01071 0.00000 0.00000 -0.27037
|
|
4 4S 0.00000 0.70287 0.00000 0.00000 0.76284
|
|
5 5S 0.00000 -0.32047 0.00000 0.00000 11.59269
|
|
6 6PX 0.04299 0.00000 0.08472 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.08472 0.00000
|
|
8 6PZ 0.00000 0.01524 0.00000 0.00000 -0.04211
|
|
9 7PX -0.07171 0.00000 -0.17165 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.17165 0.00000
|
|
11 7PZ 0.00000 -0.03560 0.00000 0.00000 0.14388
|
|
12 8PX -0.35027 0.00000 -0.44630 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.44630 0.00000
|
|
14 8PZ 0.00000 -0.06943 0.00000 0.00000 -1.87541
|
|
15 9PX 0.66862 0.00000 1.87553 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 1.87553 0.00000
|
|
17 9PZ 0.00000 1.24726 0.00000 0.00000 -3.46809
|
|
18 10D 0 0.00000 0.07407 0.00000 0.00000 0.08742
|
|
19 10D+1 0.03394 0.00000 0.00355 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00355 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.13031 0.00000 0.00000 0.79832
|
|
24 11D+1 0.03052 0.00000 -0.21067 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.21067 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00708 0.00000 0.00000 0.02447
|
|
29 2S 0.00000 -0.05079 0.00000 0.00000 -0.04853
|
|
30 3S 0.00000 0.01071 0.00000 0.00000 0.27037
|
|
31 4S 0.00000 0.70287 0.00000 0.00000 -0.76284
|
|
32 5S 0.00000 -0.32047 0.00000 0.00000 -11.59269
|
|
33 6PX 0.04299 0.00000 -0.08472 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 -0.08472 0.00000
|
|
35 6PZ 0.00000 -0.01524 0.00000 0.00000 -0.04211
|
|
36 7PX -0.07171 0.00000 0.17165 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.17165 0.00000
|
|
38 7PZ 0.00000 0.03560 0.00000 0.00000 0.14388
|
|
39 8PX -0.35027 0.00000 0.44630 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.44630 0.00000
|
|
41 8PZ 0.00000 0.06943 0.00000 0.00000 -1.87541
|
|
42 9PX 0.66862 0.00000 -1.87553 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -1.87553 0.00000
|
|
44 9PZ 0.00000 -1.24726 0.00000 0.00000 -3.46809
|
|
45 10D 0 0.00000 0.07407 0.00000 0.00000 -0.08742
|
|
46 10D+1 -0.03394 0.00000 0.00355 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00355 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.13031 0.00000 0.00000 -0.79832
|
|
51 11D+1 -0.03052 0.00000 -0.21067 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.21067 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.24180 0.24180 0.25328 0.31785 0.31785
|
|
1 1 P 1S 0.00000 0.00000 0.00982 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.14607 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.56678 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.34756 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01548
|
|
7 6PY 0.00000 0.00000 0.00000 -0.01548 0.00000
|
|
8 6PZ 0.00000 0.00000 0.09695 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00788
|
|
10 7PY 0.00000 0.00000 0.00000 0.00788 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.19731 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.46303
|
|
13 8PY 0.00000 0.00000 0.00000 0.46303 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.73484 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.18794
|
|
16 9PY 0.00000 0.00000 0.00000 -0.18794 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.03622 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.09373 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.11758
|
|
20 10D-1 0.00000 0.00000 0.00000 0.11758 0.00000
|
|
21 10D+2 0.07553 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.07553 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.35586 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.62607
|
|
25 11D-1 0.00000 0.00000 0.00000 0.62607 0.00000
|
|
26 11D+2 0.54049 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.54049 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 -0.00982 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00060 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.14607 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.56678 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -4.34756 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.01548
|
|
34 6PY 0.00000 0.00000 0.00000 -0.01548 0.00000
|
|
35 6PZ 0.00000 0.00000 0.09695 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00788
|
|
37 7PY 0.00000 0.00000 0.00000 0.00788 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.19731 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.46303
|
|
40 8PY 0.00000 0.00000 0.00000 0.46303 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.73484 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 -0.18794
|
|
43 9PY 0.00000 0.00000 0.00000 -0.18794 0.00000
|
|
44 9PZ 0.00000 0.00000 -1.03622 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.09373 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.11758
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.11758 0.00000
|
|
48 10D+2 0.07553 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.07553 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.35586 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 -0.62607
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.62607 0.00000
|
|
53 11D+2 0.54049 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.54049 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.35857 0.37618 0.37618 0.48403 0.48403
|
|
1 1 P 1S -0.00707 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.02709 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.15396 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.41132 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.58500 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.08610
|
|
7 6PY 0.00000 0.00000 0.00000 0.08610 0.00000
|
|
8 6PZ -0.05207 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.21098
|
|
10 7PY 0.00000 0.00000 0.00000 -0.21098 0.00000
|
|
11 7PZ 0.14070 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.55697
|
|
13 8PY 0.00000 0.00000 0.00000 -1.55697 0.00000
|
|
14 8PZ -0.15377 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.94530
|
|
16 9PY 0.00000 0.00000 0.00000 -0.94530 0.00000
|
|
17 9PZ 1.07816 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.10542 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03164
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.03164 0.00000
|
|
21 10D+2 0.00000 0.03669 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.03669 0.00000 0.00000
|
|
23 11D 0 -1.04429 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.97702
|
|
25 11D-1 0.00000 0.00000 0.00000 1.97702 0.00000
|
|
26 11D+2 0.00000 0.95746 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.95746 0.00000 0.00000
|
|
28 2 P 1S -0.00707 0.00000 0.00000 0.00000 0.00000
|
|
29 2S -0.02709 0.00000 0.00000 0.00000 0.00000
|
|
30 3S -0.15396 0.00000 0.00000 0.00000 0.00000
|
|
31 4S 1.41132 0.00000 0.00000 0.00000 0.00000
|
|
32 5S -0.58500 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.08610
|
|
34 6PY 0.00000 0.00000 0.00000 -0.08610 0.00000
|
|
35 6PZ 0.05207 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.21098
|
|
37 7PY 0.00000 0.00000 0.00000 0.21098 0.00000
|
|
38 7PZ -0.14070 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 1.55697
|
|
40 8PY 0.00000 0.00000 0.00000 1.55697 0.00000
|
|
41 8PZ 0.15377 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.94530
|
|
43 9PY 0.00000 0.00000 0.00000 0.94530 0.00000
|
|
44 9PZ -1.07816 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 -0.10542 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03164
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.03164 0.00000
|
|
48 10D+2 0.00000 -0.03669 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 -0.03669 0.00000 0.00000
|
|
50 11D 0 -1.04429 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 1.97702
|
|
52 11D-1 0.00000 0.00000 0.00000 1.97702 0.00000
|
|
53 11D+2 0.00000 -0.95746 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 -0.95746 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (SGG)--V
|
|
Eigenvalues -- 0.51741 0.68792 0.68792 0.71289 0.77428
|
|
1 1 P 1S 0.01763 0.00000 0.00000 -0.06101 -0.03320
|
|
2 2S -0.27616 0.00000 0.00000 -0.14265 -0.19438
|
|
3 3S -0.20643 0.00000 0.00000 -1.19940 -0.85587
|
|
4 4S 6.81199 0.00000 0.00000 2.14957 -0.37897
|
|
5 5S 9.79510 0.00000 0.00000 -0.83965 0.33453
|
|
6 6PX 0.00000 -0.18843 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.18843 0.00000 0.00000
|
|
8 6PZ 0.09340 0.00000 0.00000 0.12970 -0.06973
|
|
9 7PX 0.00000 0.84690 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.84690 0.00000 0.00000
|
|
11 7PZ -0.17310 0.00000 0.00000 -0.62791 0.52581
|
|
12 8PX 0.00000 -0.80039 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -0.80039 0.00000 0.00000
|
|
14 8PZ -6.43612 0.00000 0.00000 0.87084 -0.97135
|
|
15 9PX 0.00000 0.28846 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.28846 0.00000 0.00000
|
|
17 9PZ -2.53242 0.00000 0.00000 -0.06088 -0.45890
|
|
18 10D 0 -0.06380 0.00000 0.00000 -0.01251 -0.48732
|
|
19 10D+1 0.00000 -0.32043 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.32043 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 2.44774 0.00000 0.00000 -0.31272 1.41939
|
|
24 11D+1 0.00000 0.29923 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.29923 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S -0.01763 0.00000 0.00000 -0.06101 -0.03320
|
|
29 2S 0.27616 0.00000 0.00000 -0.14265 -0.19438
|
|
30 3S 0.20643 0.00000 0.00000 -1.19940 -0.85587
|
|
31 4S -6.81199 0.00000 0.00000 2.14957 -0.37897
|
|
32 5S -9.79510 0.00000 0.00000 -0.83965 0.33453
|
|
33 6PX 0.00000 -0.18843 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 -0.18843 0.00000 0.00000
|
|
35 6PZ 0.09340 0.00000 0.00000 -0.12970 0.06973
|
|
36 7PX 0.00000 0.84690 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.84690 0.00000 0.00000
|
|
38 7PZ -0.17310 0.00000 0.00000 0.62791 -0.52581
|
|
39 8PX 0.00000 -0.80039 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 -0.80039 0.00000 0.00000
|
|
41 8PZ -6.43612 0.00000 0.00000 -0.87084 0.97135
|
|
42 9PX 0.00000 0.28846 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.28846 0.00000 0.00000
|
|
44 9PZ -2.53242 0.00000 0.00000 0.06088 0.45890
|
|
45 10D 0 0.06380 0.00000 0.00000 -0.01251 -0.48732
|
|
46 10D+1 0.00000 0.32043 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.32043 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -2.44774 0.00000 0.00000 -0.31272 1.41939
|
|
51 11D+1 0.00000 -0.29923 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.29923 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.77788 0.80814 0.80814 0.81592 0.81592
|
|
1 1 P 1S 0.02449 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.02959 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.34784 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.35861 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 6.97722 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.11900 0.00000 0.00000 0.20869
|
|
7 6PY 0.00000 0.00000 -0.11900 0.20869 0.00000
|
|
8 6PZ -0.18355 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.49048 0.00000 0.00000 -0.99714
|
|
10 7PY 0.00000 0.00000 0.49048 -0.99714 0.00000
|
|
11 7PZ 0.80431 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.56402 0.00000 0.00000 2.34684
|
|
13 8PY 0.00000 0.00000 -0.56402 2.34684 0.00000
|
|
14 8PZ -4.12116 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.15967 0.00000 0.00000 -0.37435
|
|
16 9PY 0.00000 0.00000 0.15967 -0.37435 0.00000
|
|
17 9PZ -1.58359 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.44282 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.69389 0.00000 0.00000 -0.16832
|
|
20 10D-1 0.00000 0.00000 0.69389 -0.16832 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.68361 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.58166 0.00000 0.00000 -0.96485
|
|
25 11D-1 0.00000 0.00000 -0.58166 -0.96485 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S -0.02449 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.02959 0.00000 0.00000 0.00000 0.00000
|
|
30 3S -0.34784 0.00000 0.00000 0.00000 0.00000
|
|
31 4S -2.35861 0.00000 0.00000 0.00000 0.00000
|
|
32 5S -6.97722 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 -0.11900 0.00000 0.00000 -0.20869
|
|
34 6PY 0.00000 0.00000 -0.11900 -0.20869 0.00000
|
|
35 6PZ -0.18355 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.49048 0.00000 0.00000 0.99714
|
|
37 7PY 0.00000 0.00000 0.49048 0.99714 0.00000
|
|
38 7PZ 0.80431 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 -0.56402 0.00000 0.00000 -2.34684
|
|
40 8PY 0.00000 0.00000 -0.56402 -2.34684 0.00000
|
|
41 8PZ -4.12116 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.15967 0.00000 0.00000 0.37435
|
|
43 9PY 0.00000 0.00000 0.15967 0.37435 0.00000
|
|
44 9PZ -1.58359 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 -0.44282 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 -0.69389 0.00000 0.00000 -0.16832
|
|
47 10D-1 0.00000 0.00000 -0.69389 -0.16832 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.68361 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.58166 0.00000 0.00000 -0.96485
|
|
52 11D-1 0.00000 0.00000 0.58166 -0.96485 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 0.85683 0.85683 0.95382 0.95382 1.02747
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.04466
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.17009
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.01351
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.88232
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.14478
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.11345
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.72250
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.77328
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.34990
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.62816
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.82646 0.00000 0.88309 0.00000
|
|
22 10D-2 0.82646 0.00000 0.88309 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.02812
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.46289 0.00000 -0.67822 0.00000
|
|
27 11D-2 -0.46289 0.00000 -0.67822 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.04466
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.17009
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 1.01351
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 -0.88232
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 0.14478
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11345
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.72250
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.77328
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.34990
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.62816
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.82646 0.00000 -0.88309 0.00000
|
|
49 10D-2 0.82646 0.00000 -0.88309 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.02812
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 -0.46289 0.00000 0.67822 0.00000
|
|
54 11D-2 -0.46289 0.00000 0.67822 0.00000 0.00000
|
|
51 52 53 54
|
|
(PIG)--V (PIG)--V (SGU)--V (SGU)--V
|
|
Eigenvalues -- 1.12531 1.12531 1.32094 1.56942
|
|
1 1 P 1S 0.00000 0.00000 -0.08062 -0.07866
|
|
2 2S 0.00000 0.00000 -0.44456 -0.85500
|
|
3 3S 0.00000 0.00000 -2.04199 -2.67376
|
|
4 4S 0.00000 0.00000 9.07707 14.83343
|
|
5 5S 0.00000 0.00000 5.03299 5.07697
|
|
6 6PX 0.00000 -0.07171 0.00000 0.00000
|
|
7 6PY -0.07171 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.18439 0.10401
|
|
9 7PX 0.00000 0.31695 0.00000 0.00000
|
|
10 7PY 0.31695 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.92104 -0.44486
|
|
12 8PX 0.00000 -0.87171 0.00000 0.00000
|
|
13 8PY -0.87171 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -6.52113 -9.88564
|
|
15 9PX 0.00000 -0.40039 0.00000 0.00000
|
|
16 9PY -0.40039 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.23586 -1.11042
|
|
18 10D 0 0.00000 0.00000 -0.60664 1.25833
|
|
19 10D+1 0.00000 -1.01507 0.00000 0.00000
|
|
20 10D-1 -1.01507 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 2.07823 2.45641
|
|
24 11D+1 0.00000 1.06962 0.00000 0.00000
|
|
25 11D-1 1.06962 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 0.08062 0.07866
|
|
29 2S 0.00000 0.00000 0.44456 0.85500
|
|
30 3S 0.00000 0.00000 2.04199 2.67376
|
|
31 4S 0.00000 0.00000 -9.07707 -14.83343
|
|
32 5S 0.00000 0.00000 -5.03299 -5.07697
|
|
33 6PX 0.00000 0.07171 0.00000 0.00000
|
|
34 6PY 0.07171 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.18439 0.10401
|
|
36 7PX 0.00000 -0.31695 0.00000 0.00000
|
|
37 7PY -0.31695 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.92104 -0.44486
|
|
39 8PX 0.00000 0.87171 0.00000 0.00000
|
|
40 8PY 0.87171 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -6.52113 -9.88564
|
|
42 9PX 0.00000 0.40039 0.00000 0.00000
|
|
43 9PY 0.40039 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -1.23586 -1.11042
|
|
45 10D 0 0.00000 0.00000 0.60664 -1.25833
|
|
46 10D+1 0.00000 -1.01507 0.00000 0.00000
|
|
47 10D-1 -1.01507 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -2.07823 -2.45641
|
|
51 11D+1 0.00000 1.06962 0.00000 0.00000
|
|
52 11D-1 1.06962 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08034
|
|
2 2S -0.30380 1.15133
|
|
3 3S 0.02710 -0.10114 0.25658
|
|
4 4S 0.04560 -0.18390 0.25546 0.28852
|
|
5 5S -0.00045 0.00060 -0.00412 0.00198 0.00274
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00244 0.00971 -0.01883 -0.04986 -0.00351
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00681 -0.02780 0.04838 0.12110 0.01648
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00272 -0.00790 0.04826 0.09252 0.01132
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00105 -0.00381 0.00804 0.00872 0.00001
|
|
18 10D 0 0.00091 -0.00351 0.00572 -0.00406 -0.00187
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00122 -0.00580 -0.00004 0.00033 -0.00022
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00022 -0.00069 0.00102 -0.00961 0.00069
|
|
29 2S -0.00069 0.00141 -0.00601 0.04060 -0.00141
|
|
30 3S 0.00102 -0.00601 -0.00698 -0.03413 0.01146
|
|
31 4S -0.00961 0.04060 -0.03413 -0.04263 0.01867
|
|
32 5S 0.00069 -0.00141 0.01146 0.01867 0.00175
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00427 0.01565 -0.03027 -0.00015 0.01322
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00856 -0.03135 0.05850 -0.00137 -0.02261
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00062 0.00723 0.02160 -0.01843 -0.01557
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00003 0.00047 0.00100 0.00122 -0.00055
|
|
45 10D 0 0.00223 -0.00845 0.01499 0.00630 -0.00241
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00126 0.00584 -0.00223 -0.00325 -0.00013
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.01381
|
|
7 6PY 0.00000 1.01381
|
|
8 6PZ 0.00000 0.00000 1.03157
|
|
9 7PX -0.03679 0.00000 0.00000 0.12124
|
|
10 7PY 0.00000 -0.03679 0.00000 0.00000 0.12124
|
|
11 7PZ 0.00000 0.00000 -0.07529 0.00000 0.00000
|
|
12 8PX -0.05370 0.00000 0.00000 0.10919 0.00000
|
|
13 8PY 0.00000 -0.05370 0.00000 0.00000 0.10919
|
|
14 8PZ 0.00000 0.00000 -0.06469 0.00000 0.00000
|
|
15 9PX -0.00275 0.00000 0.00000 0.00793 0.00000
|
|
16 9PY 0.00000 -0.00275 0.00000 0.00000 0.00793
|
|
17 9PZ 0.00000 0.00000 -0.00215 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01085 0.00000 0.00000
|
|
19 10D+1 0.01058 0.00000 0.00000 -0.02357 0.00000
|
|
20 10D-1 0.00000 0.01058 0.00000 0.00000 -0.02357
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00160 0.00000 0.00000
|
|
24 11D+1 0.00425 0.00000 0.00000 -0.00752 0.00000
|
|
25 11D-1 0.00000 0.00425 0.00000 0.00000 -0.00752
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 0.00427 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.01565 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.03027 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.01322 0.00000 0.00000
|
|
33 6PX 0.02498 0.00000 0.00000 -0.05518 0.00000
|
|
34 6PY 0.00000 0.02498 0.00000 0.00000 -0.05518
|
|
35 6PZ 0.00000 0.00000 -0.03248 0.00000 0.00000
|
|
36 7PX -0.05518 0.00000 0.00000 0.12089 0.00000
|
|
37 7PY 0.00000 -0.05518 0.00000 0.00000 0.12089
|
|
38 7PZ 0.00000 0.00000 0.07307 0.00000 0.00000
|
|
39 8PX -0.04855 0.00000 0.00000 0.10928 0.00000
|
|
40 8PY 0.00000 -0.04855 0.00000 0.00000 0.10928
|
|
41 8PZ 0.00000 0.00000 0.04682 0.00000 0.00000
|
|
42 9PX -0.00371 0.00000 0.00000 0.00792 0.00000
|
|
43 9PY 0.00000 -0.00371 0.00000 0.00000 0.00792
|
|
44 9PZ 0.00000 0.00000 -0.00103 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00969 0.00000 0.00000
|
|
46 10D+1 -0.01084 0.00000 0.00000 0.02356 0.00000
|
|
47 10D-1 0.00000 -0.01084 0.00000 0.00000 0.02356
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
51 11D+1 -0.00262 0.00000 0.00000 0.00755 0.00000
|
|
52 11D-1 0.00000 -0.00262 0.00000 0.00000 0.00755
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.20404
|
|
12 8PX 0.00000 0.09876
|
|
13 8PY 0.00000 0.00000 0.09876
|
|
14 8PZ 0.13382 0.00000 0.00000 0.09089
|
|
15 9PX 0.00000 0.00715 0.00000 0.00000 0.00052
|
|
16 9PY 0.00000 0.00000 0.00715 0.00000 0.00000
|
|
17 9PZ 0.00334 0.00000 0.00000 0.00268 0.00000
|
|
18 10D 0 -0.02482 0.00000 0.00000 -0.01502 0.00000
|
|
19 10D+1 0.00000 -0.02130 0.00000 0.00000 -0.00154
|
|
20 10D-1 0.00000 0.00000 -0.02130 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00071 0.00000 0.00000 -0.00083 0.00000
|
|
24 11D+1 0.00000 -0.00682 0.00000 0.00000 -0.00049
|
|
25 11D-1 0.00000 0.00000 -0.00682 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S -0.00856 0.00000 0.00000 0.00062 0.00000
|
|
29 2S 0.03135 0.00000 0.00000 -0.00723 0.00000
|
|
30 3S -0.05850 0.00000 0.00000 -0.02160 0.00000
|
|
31 4S 0.00137 0.00000 0.00000 0.01843 0.00000
|
|
32 5S 0.02261 0.00000 0.00000 0.01557 0.00000
|
|
33 6PX 0.00000 -0.04855 0.00000 0.00000 -0.00371
|
|
34 6PY 0.00000 0.00000 -0.04855 0.00000 0.00000
|
|
35 6PZ 0.07307 0.00000 0.00000 0.04682 0.00000
|
|
36 7PX 0.00000 0.10928 0.00000 0.00000 0.00792
|
|
37 7PY 0.00000 0.00000 0.10928 0.00000 0.00000
|
|
38 7PZ -0.16000 0.00000 0.00000 -0.10603 0.00000
|
|
39 8PX 0.00000 0.09874 0.00000 0.00000 0.00716
|
|
40 8PY 0.00000 0.00000 0.09874 0.00000 0.00000
|
|
41 8PZ -0.10603 0.00000 0.00000 -0.07181 0.00000
|
|
42 9PX 0.00000 0.00716 0.00000 0.00000 0.00052
|
|
43 9PY 0.00000 0.00000 0.00716 0.00000 0.00000
|
|
44 9PZ 0.00030 0.00000 0.00000 -0.00028 0.00000
|
|
45 10D 0 -0.02102 0.00000 0.00000 -0.01260 0.00000
|
|
46 10D+1 0.00000 0.02130 0.00000 0.00000 0.00154
|
|
47 10D-1 0.00000 0.00000 0.02130 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00181 0.00000 0.00000 -0.00117 0.00000
|
|
51 11D+1 0.00000 0.00681 0.00000 0.00000 0.00049
|
|
52 11D-1 0.00000 0.00000 0.00681 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00052
|
|
17 9PZ 0.00000 0.00027
|
|
18 10D 0 0.00000 -0.00007 0.00381
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00459
|
|
20 10D-1 -0.00154 0.00000 0.00000 0.00000 0.00459
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00147 0.00000
|
|
25 11D-1 -0.00049 0.00000 0.00000 0.00000 0.00147
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00003 0.00223 0.00000 0.00000
|
|
29 2S 0.00000 -0.00047 -0.00845 0.00000 0.00000
|
|
30 3S 0.00000 -0.00100 0.01499 0.00000 0.00000
|
|
31 4S 0.00000 -0.00122 0.00630 0.00000 0.00000
|
|
32 5S 0.00000 0.00055 -0.00241 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.01084 0.00000
|
|
34 6PY -0.00371 0.00000 0.00000 0.00000 0.01084
|
|
35 6PZ 0.00000 -0.00103 -0.00969 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.02356 0.00000
|
|
37 7PY 0.00792 0.00000 0.00000 0.00000 -0.02356
|
|
38 7PZ 0.00000 0.00030 0.02102 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.02130 0.00000
|
|
40 8PY 0.00716 0.00000 0.00000 0.00000 -0.02130
|
|
41 8PZ 0.00000 -0.00028 0.01260 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00154 0.00000
|
|
43 9PY 0.00052 0.00000 0.00000 0.00000 -0.00154
|
|
44 9PZ 0.00000 0.00004 -0.00025 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00025 0.00349 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00459 0.00000
|
|
47 10D-1 0.00154 0.00000 0.00000 0.00000 -0.00459
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.00008 0.00012 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00147 0.00000
|
|
52 11D-1 0.00049 0.00000 0.00000 0.00000 -0.00147
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00008
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00047
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00584 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00325 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00262 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00262
|
|
35 6PZ 0.00000 0.00000 -0.00107 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00755 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00755
|
|
38 7PZ 0.00000 0.00000 0.00181 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.00681 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00681
|
|
41 8PZ 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00049 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
44 9PZ 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00147 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00147
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00047 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00047
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 1.08034
|
|
29 2S 0.00000 0.00000 -0.30380 1.15133
|
|
30 3S 0.00000 0.00000 0.02710 -0.10114 0.25658
|
|
31 4S 0.00000 0.00000 0.04560 -0.18390 0.25546
|
|
32 5S 0.00000 0.00000 -0.00045 0.00060 -0.00412
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00244 -0.00971 0.01883
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00681 0.02780 -0.04838
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00272 0.00790 -0.04826
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00105 0.00381 -0.00804
|
|
45 10D 0 0.00000 0.00000 0.00091 -0.00351 0.00572
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00122 -0.00580 -0.00004
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.28852
|
|
32 5S 0.00198 0.00274
|
|
33 6PX 0.00000 0.00000 1.01381
|
|
34 6PY 0.00000 0.00000 0.00000 1.01381
|
|
35 6PZ 0.04986 0.00351 0.00000 0.00000 1.03157
|
|
36 7PX 0.00000 0.00000 -0.03679 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.03679 0.00000
|
|
38 7PZ -0.12110 -0.01648 0.00000 0.00000 -0.07529
|
|
39 8PX 0.00000 0.00000 -0.05370 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.05370 0.00000
|
|
41 8PZ -0.09252 -0.01132 0.00000 0.00000 -0.06469
|
|
42 9PX 0.00000 0.00000 -0.00275 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00275 0.00000
|
|
44 9PZ -0.00872 -0.00001 0.00000 0.00000 -0.00215
|
|
45 10D 0 -0.00406 -0.00187 0.00000 0.00000 -0.01085
|
|
46 10D+1 0.00000 0.00000 -0.01058 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.01058 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00033 -0.00022 0.00000 0.00000 -0.00160
|
|
51 11D+1 0.00000 0.00000 -0.00425 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.00425 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.12124
|
|
37 7PY 0.00000 0.12124
|
|
38 7PZ 0.00000 0.00000 0.20404
|
|
39 8PX 0.10919 0.00000 0.00000 0.09876
|
|
40 8PY 0.00000 0.10919 0.00000 0.00000 0.09876
|
|
41 8PZ 0.00000 0.00000 0.13382 0.00000 0.00000
|
|
42 9PX 0.00793 0.00000 0.00000 0.00715 0.00000
|
|
43 9PY 0.00000 0.00793 0.00000 0.00000 0.00715
|
|
44 9PZ 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.02482 0.00000 0.00000
|
|
46 10D+1 0.02357 0.00000 0.00000 0.02130 0.00000
|
|
47 10D-1 0.00000 0.02357 0.00000 0.00000 0.02130
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
51 11D+1 0.00752 0.00000 0.00000 0.00682 0.00000
|
|
52 11D-1 0.00000 0.00752 0.00000 0.00000 0.00682
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.09089
|
|
42 9PX 0.00000 0.00052
|
|
43 9PY 0.00000 0.00000 0.00052
|
|
44 9PZ 0.00268 0.00000 0.00000 0.00027
|
|
45 10D 0 0.01502 0.00000 0.00000 0.00007 0.00381
|
|
46 10D+1 0.00000 0.00154 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00154 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00083 0.00000 0.00000 0.00001 0.00002
|
|
51 11D+1 0.00000 0.00049 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00459
|
|
47 10D-1 0.00000 0.00459
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
51 11D+1 0.00147 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00147 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00047
|
|
52 11D-1 0.00000 0.00047
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08034
|
|
2 2S -0.30380 1.15133
|
|
3 3S 0.02710 -0.10114 0.25658
|
|
4 4S 0.04560 -0.18390 0.25546 0.28852
|
|
5 5S -0.00045 0.00060 -0.00412 0.00198 0.00274
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00244 0.00971 -0.01883 -0.04986 -0.00351
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00681 -0.02780 0.04838 0.12110 0.01648
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00272 -0.00790 0.04826 0.09252 0.01132
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00105 -0.00381 0.00804 0.00872 0.00001
|
|
18 10D 0 0.00091 -0.00351 0.00572 -0.00406 -0.00187
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00122 -0.00580 -0.00004 0.00033 -0.00022
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00022 -0.00069 0.00102 -0.00961 0.00069
|
|
29 2S -0.00069 0.00141 -0.00601 0.04060 -0.00141
|
|
30 3S 0.00102 -0.00601 -0.00698 -0.03413 0.01146
|
|
31 4S -0.00961 0.04060 -0.03413 -0.04263 0.01867
|
|
32 5S 0.00069 -0.00141 0.01146 0.01867 0.00175
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00427 0.01565 -0.03027 -0.00015 0.01322
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00856 -0.03135 0.05850 -0.00137 -0.02261
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00062 0.00723 0.02160 -0.01843 -0.01557
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00003 0.00047 0.00100 0.00122 -0.00055
|
|
45 10D 0 0.00223 -0.00845 0.01499 0.00630 -0.00241
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00126 0.00584 -0.00223 -0.00325 -0.00013
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.01381
|
|
7 6PY 0.00000 1.01381
|
|
8 6PZ 0.00000 0.00000 1.03157
|
|
9 7PX -0.03679 0.00000 0.00000 0.12124
|
|
10 7PY 0.00000 -0.03679 0.00000 0.00000 0.12124
|
|
11 7PZ 0.00000 0.00000 -0.07529 0.00000 0.00000
|
|
12 8PX -0.05370 0.00000 0.00000 0.10919 0.00000
|
|
13 8PY 0.00000 -0.05370 0.00000 0.00000 0.10919
|
|
14 8PZ 0.00000 0.00000 -0.06469 0.00000 0.00000
|
|
15 9PX -0.00275 0.00000 0.00000 0.00793 0.00000
|
|
16 9PY 0.00000 -0.00275 0.00000 0.00000 0.00793
|
|
17 9PZ 0.00000 0.00000 -0.00215 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01085 0.00000 0.00000
|
|
19 10D+1 0.01058 0.00000 0.00000 -0.02357 0.00000
|
|
20 10D-1 0.00000 0.01058 0.00000 0.00000 -0.02357
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00160 0.00000 0.00000
|
|
24 11D+1 0.00425 0.00000 0.00000 -0.00752 0.00000
|
|
25 11D-1 0.00000 0.00425 0.00000 0.00000 -0.00752
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 0.00427 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.01565 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.03027 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.01322 0.00000 0.00000
|
|
33 6PX 0.02498 0.00000 0.00000 -0.05518 0.00000
|
|
34 6PY 0.00000 0.02498 0.00000 0.00000 -0.05518
|
|
35 6PZ 0.00000 0.00000 -0.03248 0.00000 0.00000
|
|
36 7PX -0.05518 0.00000 0.00000 0.12089 0.00000
|
|
37 7PY 0.00000 -0.05518 0.00000 0.00000 0.12089
|
|
38 7PZ 0.00000 0.00000 0.07307 0.00000 0.00000
|
|
39 8PX -0.04855 0.00000 0.00000 0.10928 0.00000
|
|
40 8PY 0.00000 -0.04855 0.00000 0.00000 0.10928
|
|
41 8PZ 0.00000 0.00000 0.04682 0.00000 0.00000
|
|
42 9PX -0.00371 0.00000 0.00000 0.00792 0.00000
|
|
43 9PY 0.00000 -0.00371 0.00000 0.00000 0.00792
|
|
44 9PZ 0.00000 0.00000 -0.00103 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00969 0.00000 0.00000
|
|
46 10D+1 -0.01084 0.00000 0.00000 0.02356 0.00000
|
|
47 10D-1 0.00000 -0.01084 0.00000 0.00000 0.02356
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
51 11D+1 -0.00262 0.00000 0.00000 0.00755 0.00000
|
|
52 11D-1 0.00000 -0.00262 0.00000 0.00000 0.00755
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.20404
|
|
12 8PX 0.00000 0.09876
|
|
13 8PY 0.00000 0.00000 0.09876
|
|
14 8PZ 0.13382 0.00000 0.00000 0.09089
|
|
15 9PX 0.00000 0.00715 0.00000 0.00000 0.00052
|
|
16 9PY 0.00000 0.00000 0.00715 0.00000 0.00000
|
|
17 9PZ 0.00334 0.00000 0.00000 0.00268 0.00000
|
|
18 10D 0 -0.02482 0.00000 0.00000 -0.01502 0.00000
|
|
19 10D+1 0.00000 -0.02130 0.00000 0.00000 -0.00154
|
|
20 10D-1 0.00000 0.00000 -0.02130 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00071 0.00000 0.00000 -0.00083 0.00000
|
|
24 11D+1 0.00000 -0.00682 0.00000 0.00000 -0.00049
|
|
25 11D-1 0.00000 0.00000 -0.00682 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S -0.00856 0.00000 0.00000 0.00062 0.00000
|
|
29 2S 0.03135 0.00000 0.00000 -0.00723 0.00000
|
|
30 3S -0.05850 0.00000 0.00000 -0.02160 0.00000
|
|
31 4S 0.00137 0.00000 0.00000 0.01843 0.00000
|
|
32 5S 0.02261 0.00000 0.00000 0.01557 0.00000
|
|
33 6PX 0.00000 -0.04855 0.00000 0.00000 -0.00371
|
|
34 6PY 0.00000 0.00000 -0.04855 0.00000 0.00000
|
|
35 6PZ 0.07307 0.00000 0.00000 0.04682 0.00000
|
|
36 7PX 0.00000 0.10928 0.00000 0.00000 0.00792
|
|
37 7PY 0.00000 0.00000 0.10928 0.00000 0.00000
|
|
38 7PZ -0.16000 0.00000 0.00000 -0.10603 0.00000
|
|
39 8PX 0.00000 0.09874 0.00000 0.00000 0.00716
|
|
40 8PY 0.00000 0.00000 0.09874 0.00000 0.00000
|
|
41 8PZ -0.10603 0.00000 0.00000 -0.07181 0.00000
|
|
42 9PX 0.00000 0.00716 0.00000 0.00000 0.00052
|
|
43 9PY 0.00000 0.00000 0.00716 0.00000 0.00000
|
|
44 9PZ 0.00030 0.00000 0.00000 -0.00028 0.00000
|
|
45 10D 0 -0.02102 0.00000 0.00000 -0.01260 0.00000
|
|
46 10D+1 0.00000 0.02130 0.00000 0.00000 0.00154
|
|
47 10D-1 0.00000 0.00000 0.02130 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00181 0.00000 0.00000 -0.00117 0.00000
|
|
51 11D+1 0.00000 0.00681 0.00000 0.00000 0.00049
|
|
52 11D-1 0.00000 0.00000 0.00681 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00052
|
|
17 9PZ 0.00000 0.00027
|
|
18 10D 0 0.00000 -0.00007 0.00381
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00459
|
|
20 10D-1 -0.00154 0.00000 0.00000 0.00000 0.00459
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00147 0.00000
|
|
25 11D-1 -0.00049 0.00000 0.00000 0.00000 0.00147
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00003 0.00223 0.00000 0.00000
|
|
29 2S 0.00000 -0.00047 -0.00845 0.00000 0.00000
|
|
30 3S 0.00000 -0.00100 0.01499 0.00000 0.00000
|
|
31 4S 0.00000 -0.00122 0.00630 0.00000 0.00000
|
|
32 5S 0.00000 0.00055 -0.00241 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.01084 0.00000
|
|
34 6PY -0.00371 0.00000 0.00000 0.00000 0.01084
|
|
35 6PZ 0.00000 -0.00103 -0.00969 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.02356 0.00000
|
|
37 7PY 0.00792 0.00000 0.00000 0.00000 -0.02356
|
|
38 7PZ 0.00000 0.00030 0.02102 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.02130 0.00000
|
|
40 8PY 0.00716 0.00000 0.00000 0.00000 -0.02130
|
|
41 8PZ 0.00000 -0.00028 0.01260 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00154 0.00000
|
|
43 9PY 0.00052 0.00000 0.00000 0.00000 -0.00154
|
|
44 9PZ 0.00000 0.00004 -0.00025 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00025 0.00349 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00459 0.00000
|
|
47 10D-1 0.00154 0.00000 0.00000 0.00000 -0.00459
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.00008 0.00012 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00147 0.00000
|
|
52 11D-1 0.00049 0.00000 0.00000 0.00000 -0.00147
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00008
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00047
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00584 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00325 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00262 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00262
|
|
35 6PZ 0.00000 0.00000 -0.00107 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00755 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00755
|
|
38 7PZ 0.00000 0.00000 0.00181 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.00681 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00681
|
|
41 8PZ 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00049 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
44 9PZ 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00147 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00147
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00047 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00047
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 1.08034
|
|
29 2S 0.00000 0.00000 -0.30380 1.15133
|
|
30 3S 0.00000 0.00000 0.02710 -0.10114 0.25658
|
|
31 4S 0.00000 0.00000 0.04560 -0.18390 0.25546
|
|
32 5S 0.00000 0.00000 -0.00045 0.00060 -0.00412
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00244 -0.00971 0.01883
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00681 0.02780 -0.04838
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00272 0.00790 -0.04826
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00105 0.00381 -0.00804
|
|
45 10D 0 0.00000 0.00000 0.00091 -0.00351 0.00572
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00122 -0.00580 -0.00004
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.28852
|
|
32 5S 0.00198 0.00274
|
|
33 6PX 0.00000 0.00000 1.01381
|
|
34 6PY 0.00000 0.00000 0.00000 1.01381
|
|
35 6PZ 0.04986 0.00351 0.00000 0.00000 1.03157
|
|
36 7PX 0.00000 0.00000 -0.03679 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.03679 0.00000
|
|
38 7PZ -0.12110 -0.01648 0.00000 0.00000 -0.07529
|
|
39 8PX 0.00000 0.00000 -0.05370 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.05370 0.00000
|
|
41 8PZ -0.09252 -0.01132 0.00000 0.00000 -0.06469
|
|
42 9PX 0.00000 0.00000 -0.00275 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00275 0.00000
|
|
44 9PZ -0.00872 -0.00001 0.00000 0.00000 -0.00215
|
|
45 10D 0 -0.00406 -0.00187 0.00000 0.00000 -0.01085
|
|
46 10D+1 0.00000 0.00000 -0.01058 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.01058 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00033 -0.00022 0.00000 0.00000 -0.00160
|
|
51 11D+1 0.00000 0.00000 -0.00425 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.00425 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.12124
|
|
37 7PY 0.00000 0.12124
|
|
38 7PZ 0.00000 0.00000 0.20404
|
|
39 8PX 0.10919 0.00000 0.00000 0.09876
|
|
40 8PY 0.00000 0.10919 0.00000 0.00000 0.09876
|
|
41 8PZ 0.00000 0.00000 0.13382 0.00000 0.00000
|
|
42 9PX 0.00793 0.00000 0.00000 0.00715 0.00000
|
|
43 9PY 0.00000 0.00793 0.00000 0.00000 0.00715
|
|
44 9PZ 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.02482 0.00000 0.00000
|
|
46 10D+1 0.02357 0.00000 0.00000 0.02130 0.00000
|
|
47 10D-1 0.00000 0.02357 0.00000 0.00000 0.02130
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
51 11D+1 0.00752 0.00000 0.00000 0.00682 0.00000
|
|
52 11D-1 0.00000 0.00752 0.00000 0.00000 0.00682
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.09089
|
|
42 9PX 0.00000 0.00052
|
|
43 9PY 0.00000 0.00000 0.00052
|
|
44 9PZ 0.00268 0.00000 0.00000 0.00027
|
|
45 10D 0 0.01502 0.00000 0.00000 0.00007 0.00381
|
|
46 10D+1 0.00000 0.00154 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00154 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00083 0.00000 0.00000 0.00001 0.00002
|
|
51 11D+1 0.00000 0.00049 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00459
|
|
47 10D-1 0.00000 0.00459
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
51 11D+1 0.00147 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00147 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00047
|
|
52 11D-1 0.00000 0.00047
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.16067
|
|
2 2S -0.16198 2.30266
|
|
3 3S -0.00208 -0.03585 0.51316
|
|
4 4S 0.00364 -0.10423 0.43454 0.57704
|
|
5 5S -0.00002 0.00016 -0.00431 0.00321 0.00547
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 0.00000 -0.00016 0.00001
|
|
29 2S 0.00000 0.00000 -0.00018 0.00515 -0.00022
|
|
30 3S 0.00000 -0.00018 -0.00208 -0.01913 0.00750
|
|
31 4S -0.00016 0.00515 -0.01913 -0.03868 0.02030
|
|
32 5S 0.00001 -0.00022 0.00750 0.02030 0.00269
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00094 -0.00001 0.00030
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00005 -0.00183 0.02550 -0.00067 -0.00529
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00003 0.00221 0.02174 -0.02134 -0.01106
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00009 0.00075 0.00135 -0.00063
|
|
45 10D 0 0.00004 -0.00127 0.00801 0.00210 -0.00016
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00007 0.00238 -0.00226 -0.00278 -0.00004
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 2.02763
|
|
7 6PY 0.00000 2.02763
|
|
8 6PZ 0.00000 0.00000 2.06315
|
|
9 7PX -0.02321 0.00000 0.00000 0.24247
|
|
10 7PY 0.00000 -0.02321 0.00000 0.00000 0.24247
|
|
11 7PZ 0.00000 0.00000 -0.04751 0.00000 0.00000
|
|
12 8PX -0.00957 0.00000 0.00000 0.14001 0.00000
|
|
13 8PY 0.00000 -0.00957 0.00000 0.00000 0.14001
|
|
14 8PZ 0.00000 0.00000 -0.01153 0.00000 0.00000
|
|
15 9PX -0.00011 0.00000 0.00000 0.00337 0.00000
|
|
16 9PY 0.00000 -0.00011 0.00000 0.00000 0.00337
|
|
17 9PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00094 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00045 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00045
|
|
35 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
36 7PX -0.00045 0.00000 0.00000 0.01825 0.00000
|
|
37 7PY 0.00000 -0.00045 0.00000 0.00000 0.01825
|
|
38 7PZ 0.00000 0.00000 -0.00443 0.00000 0.00000
|
|
39 8PX -0.00205 0.00000 0.00000 0.04336 0.00000
|
|
40 8PY 0.00000 -0.00205 0.00000 0.00000 0.04336
|
|
41 8PZ 0.00000 0.00000 -0.00371 0.00000 0.00000
|
|
42 9PX -0.00010 0.00000 0.00000 0.00224 0.00000
|
|
43 9PY 0.00000 -0.00010 0.00000 0.00000 0.00224
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00123 0.00000 0.00000
|
|
46 10D+1 -0.00039 0.00000 0.00000 0.00885 0.00000
|
|
47 10D-1 0.00000 -0.00039 0.00000 0.00000 0.00885
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
51 11D+1 -0.00026 0.00000 0.00000 0.00568 0.00000
|
|
52 11D-1 0.00000 -0.00026 0.00000 0.00000 0.00568
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.40809
|
|
12 8PX 0.00000 0.19752
|
|
13 8PY 0.00000 0.00000 0.19752
|
|
14 8PZ 0.17159 0.00000 0.00000 0.18179
|
|
15 9PX 0.00000 0.00909 0.00000 0.00000 0.00104
|
|
16 9PY 0.00000 0.00000 0.00909 0.00000 0.00000
|
|
17 9PZ 0.00142 0.00000 0.00000 0.00341 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00005 0.00000 0.00000 -0.00003 0.00000
|
|
29 2S -0.00183 0.00000 0.00000 0.00221 0.00000
|
|
30 3S 0.02550 0.00000 0.00000 0.02174 0.00000
|
|
31 4S -0.00067 0.00000 0.00000 -0.02134 0.00000
|
|
32 5S -0.00529 0.00000 0.00000 -0.01106 0.00000
|
|
33 6PX 0.00000 -0.00205 0.00000 0.00000 -0.00010
|
|
34 6PY 0.00000 0.00000 -0.00205 0.00000 0.00000
|
|
35 6PZ -0.00443 0.00000 0.00000 -0.00371 0.00000
|
|
36 7PX 0.00000 0.04336 0.00000 0.00000 0.00224
|
|
37 7PY 0.00000 0.00000 0.04336 0.00000 0.00000
|
|
38 7PZ 0.09888 0.00000 0.00000 0.05659 0.00000
|
|
39 8PX 0.00000 0.09229 0.00000 0.00000 0.00647
|
|
40 8PY 0.00000 0.00000 0.09229 0.00000 0.00000
|
|
41 8PZ 0.05659 0.00000 0.00000 0.03500 0.00000
|
|
42 9PX 0.00000 0.00647 0.00000 0.00000 0.00083
|
|
43 9PY 0.00000 0.00000 0.00647 0.00000 0.00000
|
|
44 9PZ 0.00002 0.00000 0.00000 -0.00008 0.00000
|
|
45 10D 0 0.01345 0.00000 0.00000 0.00101 0.00000
|
|
46 10D+1 0.00000 0.00960 0.00000 0.00000 0.00017
|
|
47 10D-1 0.00000 0.00000 0.00960 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00020 0.00000 0.00000 -0.00041 0.00000
|
|
51 11D+1 0.00000 0.00799 0.00000 0.00000 0.00026
|
|
52 11D-1 0.00000 0.00000 0.00799 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00104
|
|
17 9PZ 0.00000 0.00054
|
|
18 10D 0 0.00000 0.00000 0.00763
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00919
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00919
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00163 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00163
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
29 2S 0.00000 0.00009 -0.00127 0.00000 0.00000
|
|
30 3S 0.00000 0.00075 0.00801 0.00000 0.00000
|
|
31 4S 0.00000 0.00135 0.00210 0.00000 0.00000
|
|
32 5S 0.00000 -0.00063 -0.00016 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00039 0.00000
|
|
34 6PY -0.00010 0.00000 0.00000 0.00000 -0.00039
|
|
35 6PZ 0.00000 0.00000 -0.00123 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00885 0.00000
|
|
37 7PY 0.00224 0.00000 0.00000 0.00000 0.00885
|
|
38 7PZ 0.00000 0.00002 0.01345 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00960 0.00000
|
|
40 8PY 0.00647 0.00000 0.00000 0.00000 0.00960
|
|
41 8PZ 0.00000 -0.00008 0.00101 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
43 9PY 0.00083 0.00000 0.00000 0.00000 0.00017
|
|
44 9PZ 0.00000 0.00004 0.00002 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00002 0.00143 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00318 0.00000
|
|
47 10D-1 0.00017 0.00000 0.00000 0.00000 0.00318
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.00003 -0.00001 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
52 11D-1 0.00026 0.00000 0.00000 0.00000 0.00066
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00017
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00094
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00094
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00238 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00278 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
35 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00568 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00568
|
|
38 7PZ 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00799 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00799
|
|
41 8PZ 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
44 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00066
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 P 1S 0.00000 0.00000 2.16067
|
|
29 2S 0.00000 0.00000 -0.16198 2.30266
|
|
30 3S 0.00000 0.00000 -0.00208 -0.03585 0.51316
|
|
31 4S 0.00000 0.00000 0.00364 -0.10423 0.43454
|
|
32 5S 0.00000 0.00000 -0.00002 0.00016 -0.00431
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.57704
|
|
32 5S 0.00321 0.00547
|
|
33 6PX 0.00000 0.00000 2.02763
|
|
34 6PY 0.00000 0.00000 0.00000 2.02763
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 2.06315
|
|
36 7PX 0.00000 0.00000 -0.02321 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.02321 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04751
|
|
39 8PX 0.00000 0.00000 -0.00957 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00957 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01153
|
|
42 9PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.24247
|
|
37 7PY 0.00000 0.24247
|
|
38 7PZ 0.00000 0.00000 0.40809
|
|
39 8PX 0.14001 0.00000 0.00000 0.19752
|
|
40 8PY 0.00000 0.14001 0.00000 0.00000 0.19752
|
|
41 8PZ 0.00000 0.00000 0.17159 0.00000 0.00000
|
|
42 9PX 0.00337 0.00000 0.00000 0.00909 0.00000
|
|
43 9PY 0.00000 0.00337 0.00000 0.00000 0.00909
|
|
44 9PZ 0.00000 0.00000 0.00142 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.18179
|
|
42 9PX 0.00000 0.00104
|
|
43 9PY 0.00000 0.00000 0.00104
|
|
44 9PZ 0.00341 0.00000 0.00000 0.00054
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00763
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00919
|
|
47 10D-1 0.00000 0.00919
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
51 11D+1 0.00163 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00163 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00094
|
|
52 11D-1 0.00000 0.00094
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 2.00009 1.00004 1.00004 0.00000
|
|
2 2S 2.00710 1.00355 1.00355 0.00000
|
|
3 3S 0.94439 0.47220 0.47220 0.00000
|
|
4 4S 0.86032 0.43016 0.43016 0.00000
|
|
5 5S 0.01792 0.00896 0.00896 0.00000
|
|
6 6PX 1.99148 0.99574 0.99574 0.00000
|
|
7 6PY 1.99148 0.99574 0.99574 0.00000
|
|
8 6PZ 1.99395 0.99697 0.99697 0.00000
|
|
9 7PX 0.44056 0.22028 0.22028 0.00000
|
|
10 7PY 0.44056 0.22028 0.22028 0.00000
|
|
11 7PZ 0.71605 0.35802 0.35802 0.00000
|
|
12 8PX 0.49472 0.24736 0.24736 0.00000
|
|
13 8PY 0.49472 0.24736 0.24736 0.00000
|
|
14 8PZ 0.42519 0.21259 0.21259 0.00000
|
|
15 9PX 0.02326 0.01163 0.01163 0.00000
|
|
16 9PY 0.02326 0.01163 0.01163 0.00000
|
|
17 9PZ 0.00680 0.00340 0.00340 0.00000
|
|
18 10D 0 0.03105 0.01553 0.01553 0.00000
|
|
19 10D+1 0.03288 0.01644 0.01644 0.00000
|
|
20 10D-1 0.03288 0.01644 0.01644 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00286 -0.00143 -0.00143 0.00000
|
|
24 11D+1 0.01710 0.00855 0.00855 0.00000
|
|
25 11D-1 0.01710 0.00855 0.00855 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 P 1S 2.00009 1.00004 1.00004 0.00000
|
|
29 2S 2.00710 1.00355 1.00355 0.00000
|
|
30 3S 0.94439 0.47220 0.47220 0.00000
|
|
31 4S 0.86032 0.43016 0.43016 0.00000
|
|
32 5S 0.01792 0.00896 0.00896 0.00000
|
|
33 6PX 1.99148 0.99574 0.99574 0.00000
|
|
34 6PY 1.99148 0.99574 0.99574 0.00000
|
|
35 6PZ 1.99395 0.99697 0.99697 0.00000
|
|
36 7PX 0.44056 0.22028 0.22028 0.00000
|
|
37 7PY 0.44056 0.22028 0.22028 0.00000
|
|
38 7PZ 0.71605 0.35802 0.35802 0.00000
|
|
39 8PX 0.49472 0.24736 0.24736 0.00000
|
|
40 8PY 0.49472 0.24736 0.24736 0.00000
|
|
41 8PZ 0.42519 0.21259 0.21259 0.00000
|
|
42 9PX 0.02326 0.01163 0.01163 0.00000
|
|
43 9PY 0.02326 0.01163 0.01163 0.00000
|
|
44 9PZ 0.00680 0.00340 0.00340 0.00000
|
|
45 10D 0 0.03105 0.01553 0.01553 0.00000
|
|
46 10D+1 0.03288 0.01644 0.01644 0.00000
|
|
47 10D-1 0.03288 0.01644 0.01644 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00286 -0.00143 -0.00143 0.00000
|
|
51 11D+1 0.01710 0.00855 0.00855 0.00000
|
|
52 11D-1 0.01710 0.00855 0.00855 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 P 14.163568 0.836432
|
|
2 P 0.836432 14.163568
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
2 P 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
2 P 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
2 P 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 155.1995
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -26.9026 YY= -26.9026 ZZ= -25.5372
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.4551 YY= -0.4551 ZZ= 0.9103
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -44.6145 YYYY= -44.6145 ZZZZ= -187.7245 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.8715 XXZZ= -36.3745 YYZZ= -36.3745
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 6.282058473027D+01 E-N=-1.749489137069D+03 KE= 6.812883461030D+02
|
|
Symmetry AG KE= 2.807460260921D+02
|
|
Symmetry B1G KE= 5.535152604944D-35
|
|
Symmetry B2G KE= 2.954707466515D+01
|
|
Symmetry B3G KE= 2.954707466515D+01
|
|
Symmetry AU KE= 3.501616582632D-34
|
|
Symmetry B1U KE= 2.776440140905D+02
|
|
Symmetry B2U KE= 3.190207829507D+01
|
|
Symmetry B3U KE= 3.190207829507D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -79.984044 106.213817
|
|
2 (SGU)--O -79.984040 106.215256
|
|
3 (SGG)--O -7.525458 15.858132
|
|
4 (SGU)--O -7.524822 15.861563
|
|
5 (SGG)--O -5.418025 14.754017
|
|
6 (PIU)--O -5.416399 14.770649
|
|
7 (PIU)--O -5.416399 14.770649
|
|
8 (PIG)--O -5.416139 14.773537
|
|
9 (PIG)--O -5.416139 14.773537
|
|
10 (SGU)--O -5.415775 14.796707
|
|
11 (SGG)--O -0.907866 1.899638
|
|
12 (SGU)--O -0.609483 1.948481
|
|
13 (SGG)--O -0.410013 1.647409
|
|
14 (PIU)--O -0.372754 1.180390
|
|
15 (PIU)--O -0.372754 1.180390
|
|
16 (PIG)--V 0.014392 0.983405
|
|
17 (PIG)--V 0.014392 0.983405
|
|
18 (SGU)--V 0.058455 0.149146
|
|
19 (SGG)--V 0.091675 0.283772
|
|
20 (PIU)--V 0.099948 0.200878
|
|
21 (PIU)--V 0.099948 0.200878
|
|
22 (SGG)--V 0.110034 0.209789
|
|
23 (PIG)--V 0.140000 0.478885
|
|
24 (PIG)--V 0.140000 0.478885
|
|
25 (SGU)--V 0.199832 0.659320
|
|
26 (DLTG)--V 0.241804 0.402427
|
|
27 (DLTG)--V 0.241804 0.402427
|
|
28 (SGU)--V 0.253280 0.826916
|
|
29 (PIU)--V 0.317848 0.540296
|
|
30 (PIU)--V 0.317848 0.540296
|
|
31 (SGG)--V 0.358570 0.653127
|
|
32 (DLTU)--V 0.376181 0.486689
|
|
33 (DLTU)--V 0.376181 0.486689
|
|
34 (PIG)--V 0.484028 0.838134
|
|
35 (PIG)--V 0.484028 0.838134
|
|
36 (SGU)--V 0.517406 1.499136
|
|
37 (PIU)--V 0.687916 2.098823
|
|
38 (PIU)--V 0.687916 2.098823
|
|
39 (SGG)--V 0.712889 2.390853
|
|
40 (SGG)--V 0.774278 1.403250
|
|
41 (SGU)--V 0.777882 2.407567
|
|
42 (PIU)--V 0.808143 1.793260
|
|
43 (PIU)--V 0.808143 1.793260
|
|
44 (PIG)--V 0.815920 2.443342
|
|
45 (PIG)--V 0.815920 2.443342
|
|
46 (DLTG)--V 0.856831 1.439164
|
|
47 (DLTG)--V 0.856831 1.439164
|
|
48 (DLTU)--V 0.953824 1.575960
|
|
49 (DLTU)--V 0.953824 1.575960
|
|
50 (SGG)--V 1.027475 2.350372
|
|
51 (PIG)--V 1.125307 1.980644
|
|
52 (PIG)--V 1.125307 1.980644
|
|
53 (SGU)--V 1.320945 3.675798
|
|
54 (SGU)--V 1.569423 2.516221
|
|
Total kinetic energy from orbitals= 6.812883461030D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
2 P(31) 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 P(31) 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 P(31) 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 19:24:17 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\P2\LOOS\04-Apr-2019\0
|
|
\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\
|
|
Version=ES64L-G09RevD.01\State=1-SGG\HF=-681.4699211\MP2=-681.7053387\
|
|
MP3=-681.7205839\PUHF=-681.4699211\PMP2-0=-681.7053387\MP4SDQ=-681.722
|
|
6707\CCSD=-681.7227947\CCSD(T)=-681.7384807\RMSD=1.373e-09\PG=D*H [C*(
|
|
P1.P1)]\\@
|
|
|
|
|
|
TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS
|
|
REGIONS HITHERTO UNEXPLORED.
|
|
|
|
-- ABRAHAM LINCOLN
|
|
Job cpu time: 0 days 0 hours 59 minutes 48.8 seconds.
|
|
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 19:24:17 2019.
|