3143 lines
199 KiB
Plaintext
3143 lines
199 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=ClF.inp
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Output=ClF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191719.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191720.
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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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=16,6=1,11=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 Wed Mar 27 00:06:42 2019, MaxMem= 0 cpu: 0.1
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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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F
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Cl 1 R1
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Variables:
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R1 1.64275
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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= 19 35
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AtmWgt= 18.9984033 34.9688527
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NucSpn= 1 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 -8.1650000
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NMagM= 2.6288670 0.8218740
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AtZNuc= 9.0000000 17.0000000
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Leave Link 101 at Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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2 17 0 0.000000 0.000000 1.642751
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---------------------------------------------------------------------
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Stoichiometry ClF
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Framework group C*V[C*(FCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 -1.074106
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2 17 0 0.000000 0.000000 0.568645
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782
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Leave Link 202 at Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 16 primitive shells out of 86 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715
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0.1950000000D+05 0.5190024441D-03
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0.2923000000D+04 0.4015781354D-02
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0.6645000000D+03 0.2067746110D-01
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0.1875000000D+03 0.8086901703D-01
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0.6062000000D+02 0.2358075463D+00
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0.2142000000D+02 0.4425823060D+00
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0.7950000000D+01 0.3569628672D+00
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Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715
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0.6645000000D+03 -0.3735980873D-04
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0.1875000000D+03 -0.1277472297D-02
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0.6062000000D+02 -0.1082201399D-01
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0.2142000000D+02 -0.7004820894D-01
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0.7950000000D+01 -0.1697466078D+00
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0.8815000000D+00 0.1073026608D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715
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0.2257000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715
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0.3041000000D+00 0.1000000000D+01
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Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.029766717715
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0.4388000000D+02 0.4190462069D-01
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0.9926000000D+01 0.2626978417D+00
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0.2930000000D+01 0.7977593735D+00
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Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715
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0.9132000000D+00 0.1000000000D+01
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Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.029766717715
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0.2672000000D+00 0.1000000000D+01
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Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.029766717715
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0.3107000000D+01 0.1000000000D+01
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Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.029766717715
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0.8550000000D+00 0.1000000000D+01
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Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.029766717715
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0.1917000000D+01 0.1000000000D+01
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Atom Cl2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 1.074582379967
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 1.074582379967
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 1.074582379967
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.074582379967
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0.9768000000D+00 0.1000000000D+01
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Atom Cl2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 1.074582379967
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0.1625000000D+00 0.1000000000D+01
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Atom Cl2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.074582379967
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 1.074582379967
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.074582379967
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0.1022000000D+01 0.1000000000D+01
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Atom Cl2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 1.074582379967
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0.1301000000D+00 0.1000000000D+01
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Atom Cl2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 1.074582379967
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0.1046000000D+01 0.1000000000D+01
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Atom Cl2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 1.074582379967
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0.3440000000D+00 0.1000000000D+01
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Atom Cl2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 1.074582379967
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0.7060000000D+00 0.1000000000D+01
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There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 28 symmetry adapted basis functions of A1 symmetry.
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There are 6 symmetry adapted basis functions of A2 symmetry.
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There are 15 symmetry adapted basis functions of B1 symmetry.
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There are 15 symmetry adapted basis functions of B2 symmetry.
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64 basis functions, 146 primitive gaussians, 74 cartesian basis functions
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13 alpha electrons 13 beta electrons
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nuclear repulsion energy 49.2856940974 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.0
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 64 RedAO= T EigKep= 2.62D-02 NBF= 28 6 15 15
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NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
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Leave Link 302 at Wed Mar 27 00:06:44 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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|
DipDrv: MaxL=1.
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|
Leave Link 303 at Wed Mar 27 00:06:44 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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|
ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -558.433001885212
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
|
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
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(PI) (PI) (PI)
|
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Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
|
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(SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
|
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(SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA)
|
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
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(PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
|
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(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
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|
The electronic state of the initial guess is 1-SG.
|
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|
Leave Link 401 at Wed Mar 27 00:06:45 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4194265.
|
||
|
IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
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LenX= 32390381 LenY= 32384464
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||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -558.851341936652
|
||
|
DIIS: error= 9.52D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -558.851341936652 IErMin= 1 ErrMin= 9.52D-02
|
||
|
ErrMax= 9.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-01 BMatP= 2.37D-01
|
||
|
IDIUse=3 WtCom= 4.81D-02 WtEn= 9.52D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.557 Goal= None Shift= 0.000
|
||
|
GapD= 0.557 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=3.06D-03 MaxDP=6.26D-02 OVMax= 6.74D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -558.894287894898 Delta-E= -0.042945958246 Rises=F Damp=F
|
||
|
DIIS: error= 9.94D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -558.894287894898 IErMin= 2 ErrMin= 9.94D-03
|
||
|
ErrMax= 9.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 2.37D-01
|
||
|
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.94D-02
|
||
|
Coeff-Com: 0.717D-01 0.928D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.646D-01 0.935D+00
|
||
|
Gap= 0.553 Goal= None Shift= 0.000
|
||
|
RMSDP=9.83D-04 MaxDP=1.27D-02 DE=-4.29D-02 OVMax= 3.41D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -558.898136165623 Delta-E= -0.003848270726 Rises=F Damp=F
|
||
|
DIIS: error= 6.55D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -558.898136165623 IErMin= 3 ErrMin= 6.55D-03
|
||
|
ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.04D-02
|
||
|
IDIUse=3 WtCom= 9.35D-01 WtEn= 6.55D-02
|
||
|
Coeff-Com: -0.140D-01 0.356D+00 0.658D+00
|
||
|
Coeff-En: 0.000D+00 0.140D+00 0.860D+00
|
||
|
Coeff: -0.131D-01 0.342D+00 0.671D+00
|
||
|
Gap= 0.554 Goal= None Shift= 0.000
|
||
|
RMSDP=3.82D-04 MaxDP=6.11D-03 DE=-3.85D-03 OVMax= 1.67D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -558.900086373816 Delta-E= -0.001950208193 Rises=F Damp=F
|
||
|
DIIS: error= 7.33D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -558.900086373816 IErMin= 4 ErrMin= 7.33D-04
|
||
|
ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-05 BMatP= 3.57D-03
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03
|
||
|
Coeff-Com: -0.517D-02 0.521D-02 0.100D+00 0.900D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.513D-02 0.518D-02 0.996D-01 0.900D+00
|
||
|
Gap= 0.553 Goal= None Shift= 0.000
|
||
|
RMSDP=4.92D-05 MaxDP=8.33D-04 DE=-1.95D-03 OVMax= 1.41D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -558.900119171637 Delta-E= -0.000032797820 Rises=F Damp=F
|
||
|
DIIS: error= 1.63D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -558.900119171637 IErMin= 5 ErrMin= 1.63D-04
|
||
|
ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 4.98D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
|
||
|
Coeff-Com: 0.137D-02-0.220D-01-0.400D-01-0.811D-01 0.114D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.137D-02-0.219D-01-0.399D-01-0.809D-01 0.114D+01
|
||
|
Gap= 0.554 Goal= None Shift= 0.000
|
||
|
RMSDP=1.89D-05 MaxDP=3.69D-04 DE=-3.28D-05 OVMax= 7.78D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -558.900122003028 Delta-E= -0.000002831392 Rises=F Damp=F
|
||
|
DIIS: error= 4.98D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -558.900122003028 IErMin= 6 ErrMin= 4.98D-05
|
||
|
ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.77D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.494D-04 0.461D-02 0.596D-02-0.415D-01-0.221D+00 0.125D+01
|
||
|
Coeff: -0.494D-04 0.461D-02 0.596D-02-0.415D-01-0.221D+00 0.125D+01
|
||
|
Gap= 0.554 Goal= None Shift= 0.000
|
||
|
RMSDP=7.11D-06 MaxDP=1.08D-04 DE=-2.83D-06 OVMax= 3.02D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -558.900122323130 Delta-E= -0.000000320102 Rises=F Damp=F
|
||
|
DIIS: error= 2.07D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -558.900122323130 IErMin= 7 ErrMin= 2.07D-05
|
||
|
ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.44D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.126D-03 0.482D-03 0.286D-02 0.220D-01-0.484D-01-0.371D+00
|
||
|
Coeff-Com: 0.139D+01
|
||
|
Coeff: -0.126D-03 0.482D-03 0.286D-02 0.220D-01-0.484D-01-0.371D+00
|
||
|
Coeff: 0.139D+01
|
||
|
Gap= 0.554 Goal= None Shift= 0.000
|
||
|
RMSDP=2.87D-06 MaxDP=5.03D-05 DE=-3.20D-07 OVMax= 1.44D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -558.900122360421 Delta-E= -0.000000037290 Rises=F Damp=F
|
||
|
DIIS: error= 3.30D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -558.900122360421 IErMin= 8 ErrMin= 3.30D-06
|
||
|
ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-10 BMatP= 1.30D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.110D-04-0.445D-03-0.398D-03 0.222D-02 0.143D-01-0.827D-01
|
||
|
Coeff-Com: 0.105D-01 0.106D+01
|
||
|
Coeff: 0.110D-04-0.445D-03-0.398D-03 0.222D-02 0.143D-01-0.827D-01
|
||
|
Coeff: 0.105D-01 0.106D+01
|
||
|
Gap= 0.554 Goal= None Shift= 0.000
|
||
|
RMSDP=4.51D-07 MaxDP=5.74D-06 DE=-3.73D-08 OVMax= 1.84D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -558.900122361475 Delta-E= -0.000000001055 Rises=F Damp=F
|
||
|
DIIS: error= 5.25D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -558.900122361475 IErMin= 9 ErrMin= 5.25D-07
|
||
|
ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 6.37D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.150D-05 0.484D-04-0.189D-04-0.102D-02-0.737D-04 0.236D-01
|
||
|
Coeff-Com: -0.489D-01-0.162D+00 0.119D+01
|
||
|
Coeff: 0.150D-05 0.484D-04-0.189D-04-0.102D-02-0.737D-04 0.236D-01
|
||
|
Coeff: -0.489D-01-0.162D+00 0.119D+01
|
||
|
Gap= 0.554 Goal= None Shift= 0.000
|
||
|
RMSDP=6.47D-08 MaxDP=7.59D-07 DE=-1.05D-09 OVMax= 2.93D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -558.900122361497 Delta-E= -0.000000000022 Rises=F Damp=F
|
||
|
DIIS: error= 5.00D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -558.900122361497 IErMin=10 ErrMin= 5.00D-08
|
||
|
ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.04D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.323D-06-0.352D-05 0.112D-04 0.163D-03-0.207D-03-0.352D-02
|
||
|
Coeff-Com: 0.997D-02 0.150D-01-0.247D+00 0.123D+01
|
||
|
Coeff: -0.323D-06-0.352D-05 0.112D-04 0.163D-03-0.207D-03-0.352D-02
|
||
|
Coeff: 0.997D-02 0.150D-01-0.247D+00 0.123D+01
|
||
|
Gap= 0.554 Goal= None Shift= 0.000
|
||
|
RMSDP=8.79D-09 MaxDP=1.55D-07 DE=-2.21D-11 OVMax= 2.56D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -558.900122361 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.88D-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= 5.587579548248D+02 PE=-1.430808824857D+03 EE= 2.638650535729D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 00:06:48 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 4.16D-04
|
||
|
Largest core mixing into a valence orbital is 1.52D-04
|
||
|
Largest valence mixing into a core orbital is 4.16D-04
|
||
|
Largest core mixing into a valence orbital is 1.52D-04
|
||
|
Range of M.O.s used for correlation: 7 64
|
||
|
NBasis= 64 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
||
|
NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51
|
||
|
Singles contribution to E2= -0.4023799559D-14
|
||
|
Leave Link 801 at Wed Mar 27 00:06:49 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 7 LenV= 33240156
|
||
|
LASXX= 157363 LTotXX= 157363 LenRXX= 157363
|
||
|
LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650
|
||
|
NonZer= 1195670 LenScr= 2359296 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3643309
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 7 LenV= 33240156
|
||
|
LASXX= 157363 LTotXX= 157363 LenRXX= 1126650
|
||
|
LTotAB= 131292 MaxLAS= 1126650 LenRXY= 131292
|
||
|
NonZer= 1195670 LenScr= 2359296 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3617238
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(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 = 0.1459053554D-01 E2= -0.5588367795D-01
|
||
|
alpha-beta T2 = 0.8620028063D-01 E2= -0.3339513710D+00
|
||
|
beta-beta T2 = 0.1459053554D-01 E2= -0.5588367795D-01
|
||
|
ANorm= 0.1056116164D+01
|
||
|
E2 = -0.4457187269D+00 EUMP2 = -0.55934584108836D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.55890012236D+03 E(PMP2)= -0.55934584109D+03
|
||
|
Leave Link 804 at Wed Mar 27 00:06:53 2019, MaxMem= 33554432 cpu: 2.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 6 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=4112034.
|
||
|
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= 2080 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= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
MP4(R+Q)= 0.23344683D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 9.1083922D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4364316562
|
||
|
E3= -0.13859988D-01 EROMP3= -0.55935970108D+03
|
||
|
E4(SDQ)= -0.52650813D-02 ROMP4(SDQ)= -0.55936496616D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.43623403 E(Corr)= -559.33635639
|
||
|
NORM(A)= 0.10528578D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.5091848D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4399059876
|
||
|
DE(Corr)= -0.44975478 E(CORR)= -559.34987714 Delta=-1.35D-02
|
||
|
NORM(A)= 0.10540830D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.4526996D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4488852094
|
||
|
DE(Corr)= -0.45278363 E(CORR)= -559.35290599 Delta=-3.03D-03
|
||
|
NORM(A)= 0.10577098D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.4509373D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4655515388
|
||
|
DE(Corr)= -0.45576663 E(CORR)= -559.35588899 Delta=-2.98D-03
|
||
|
NORM(A)= 0.10675463D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.9413355D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4617918358
|
||
|
DE(Corr)= -0.46440632 E(CORR)= -559.36452868 Delta=-8.64D-03
|
||
|
NORM(A)= 0.10652749D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.3471012D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4631556368
|
||
|
DE(Corr)= -0.46245092 E(CORR)= -559.36257328 Delta= 1.96D-03
|
||
|
NORM(A)= 0.10662418D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.7803170D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4631432499
|
||
|
DE(Corr)= -0.46314860 E(CORR)= -559.36327096 Delta=-6.98D-04
|
||
|
NORM(A)= 0.10662530D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 6.4606880D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4631463182
|
||
|
DE(Corr)= -0.46314871 E(CORR)= -559.36327107 Delta=-1.12D-07
|
||
|
NORM(A)= 0.10662541D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.3797406D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4631459103
|
||
|
DE(Corr)= -0.46314453 E(CORR)= -559.36326689 Delta= 4.18D-06
|
||
|
NORM(A)= 0.10662545D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.8753983D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4631460348
|
||
|
DE(Corr)= -0.46314578 E(CORR)= -559.36326814 Delta=-1.25D-06
|
||
|
NORM(A)= 0.10662547D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.2059240D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4631459506
|
||
|
DE(Corr)= -0.46314580 E(CORR)= -559.36326816 Delta=-2.08D-08
|
||
|
NORM(A)= 0.10662547D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.0432438D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4631460433
|
||
|
DE(Corr)= -0.46314603 E(CORR)= -559.36326839 Delta=-2.37D-07
|
||
|
NORM(A)= 0.10662548D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.4402877D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4631460460
|
||
|
DE(Corr)= -0.46314603 E(CORR)= -559.36326839 Delta= 6.20D-09
|
||
|
NORM(A)= 0.10662548D+01
|
||
|
CI/CC converged in 13 iterations to DelEn= 6.20D-09 Conv= 1.00D-07 ErrA1= 4.44D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 9.42D-02
|
||
|
Time for triples= 48.62 seconds.
|
||
|
T4(CCSD)= -0.17237012D-01
|
||
|
T5(CCSD)= 0.68470861D-03
|
||
|
CCSD(T)= -0.55937982069D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 00:23:34 2019, MaxMem= 33554432 cpu: 59.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG) (PI) (PI)
|
||
|
Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
||
|
(PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI)
|
||
|
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -104.93747 -26.35299 -10.65488 -8.12223 -8.11820
|
||
|
Alpha occ. eigenvalues -- -8.11820 -1.63204 -1.10498 -0.71972 -0.71972
|
||
|
Alpha occ. eigenvalues -- -0.69302 -0.49347 -0.49347
|
||
|
Alpha virt. eigenvalues -- 0.06019 0.46709 0.46709 0.47323 0.57121
|
||
|
Alpha virt. eigenvalues -- 0.61669 0.61669 0.64394 0.64394 0.77659
|
||
|
Alpha virt. eigenvalues -- 1.02088 1.02088 1.04581 1.72080 2.02472
|
||
|
Alpha virt. eigenvalues -- 2.02472 2.09951 2.09951 2.15843 2.19862
|
||
|
Alpha virt. eigenvalues -- 2.19862 2.21183 2.21183 2.36474 2.36474
|
||
|
Alpha virt. eigenvalues -- 2.46988 2.46988 2.48559 2.50310 2.50310
|
||
|
Alpha virt. eigenvalues -- 2.73858 3.02251 3.02251 3.42971 4.59784
|
||
|
Alpha virt. eigenvalues -- 5.08522 5.08522 5.77540 7.34686 7.34686
|
||
|
Alpha virt. eigenvalues -- 7.36602 7.36602 7.42593 7.42593 7.51123
|
||
|
Alpha virt. eigenvalues -- 8.83256 8.83256 9.04312 9.04312 9.34699
|
||
|
Alpha virt. eigenvalues -- 11.04918
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -104.93747 -26.35299 -10.65488 -8.12223 -8.11820
|
||
|
1 1 F 1S 0.00000 0.97675 -0.00005 0.00013 0.00000
|
||
|
2 2S 0.00000 -0.00791 0.00004 0.00002 0.00000
|
||
|
3 3S 0.00000 0.04339 -0.00006 0.00003 0.00000
|
||
|
4 4S -0.00003 0.00348 0.00103 -0.00193 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
7 5PZ 0.00000 0.00117 0.00007 -0.00015 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
10 6PZ -0.00001 -0.00075 0.00052 -0.00069 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00002 0.00080 0.00067 -0.00157 0.00000
|
||
|
14 8D 0 0.00000 -0.00014 0.00003 -0.00007 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00002 -0.00008 0.00027 -0.00040 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00001 0.00000 0.00008 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.99954 0.00001 -0.28120 -0.00195 0.00000
|
||
|
32 2S 0.00192 0.00022 0.97931 0.00817 0.00000
|
||
|
33 3S 0.00013 0.00046 -0.00688 0.00041 0.00000
|
||
|
34 4S -0.00038 -0.00027 0.07881 -0.00170 0.00000
|
||
|
35 5S -0.00003 -0.00095 0.00135 0.00145 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.97391
|
||
|
38 6PZ -0.00008 0.00001 -0.00608 0.97156 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00468
|
||
|
41 7PZ -0.00006 -0.00012 0.00129 -0.00808 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.05620
|
||
|
44 8PZ 0.00006 0.00011 -0.00185 0.06188 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00144
|
||
|
47 9PZ 0.00001 0.00063 0.00018 0.00148 0.00000
|
||
|
48 10D 0 0.00001 0.00007 0.00116 -0.00114 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00090
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00002 -0.00009 -0.00127 0.00144 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.00001 -0.00022 0.00013 -0.00001 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -8.11820 -1.63204 -1.10498 -0.71972 -0.71972
|
||
|
1 1 F 1S 0.00000 -0.21204 0.06649 0.00000 0.00000
|
||
|
2 2S 0.00000 0.52466 -0.16369 0.00000 0.00000
|
||
|
3 3S 0.00000 0.15474 -0.05388 0.00000 0.00000
|
||
|
4 4S 0.00000 0.33704 -0.15679 0.00000 0.00000
|
||
|
5 5PX 0.00002 0.00000 0.00000 0.00000 0.35815
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.35815 0.00000
|
||
|
7 5PZ 0.00000 0.02336 0.09331 0.00000 0.00000
|
||
|
8 6PX 0.00012 0.00000 0.00000 0.00000 0.44386
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.44386 0.00000
|
||
|
10 6PZ 0.00000 0.04379 0.11850 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.31091
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.31091 0.00000
|
||
|
13 7PZ 0.00000 0.01361 0.05793 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00107 0.00292 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00261
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00261 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00990 0.01198 0.00000 0.00000
|
||
|
20 9D+1 0.00012 0.00000 0.00000 0.00000 0.01912
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.01912 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00232 0.00204 0.00000 0.00000
|
||
|
25 10F+1 0.00002 0.00000 0.00000 0.00000 0.00428
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00428 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.01842 0.08037 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.06363 -0.29118 0.00000 0.00000
|
||
|
33 3S 0.00000 0.13176 0.59905 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00811 0.07000 0.00000 0.00000
|
||
|
35 5S 0.00000 0.04698 0.34137 0.00000 0.00000
|
||
|
36 6PX 0.97391 0.00000 0.00000 0.00000 -0.08386
|
||
|
37 6PY 0.00000 0.00000 0.00000 -0.08386 0.00000
|
||
|
38 6PZ 0.00000 0.03806 -0.00243 0.00000 0.00000
|
||
|
39 7PX -0.00468 0.00000 0.00000 0.00000 0.17467
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.17467 0.00000
|
||
|
41 7PZ 0.00000 -0.06620 0.00119 0.00000 0.00000
|
||
|
42 8PX 0.05620 0.00000 0.00000 0.00000 0.08048
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.08048 0.00000
|
||
|
44 8PZ 0.00000 -0.02848 0.00466 0.00000 0.00000
|
||
|
45 9PX 0.00144 0.00000 0.00000 0.00000 0.07733
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.07733 0.00000
|
||
|
47 9PZ 0.00000 -0.00273 0.01488 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.02051 0.00346 0.00000 0.00000
|
||
|
49 10D+1 -0.00090 0.00000 0.00000 0.00000 -0.01866
|
||
|
50 10D-1 0.00000 0.00000 0.00000 -0.01866 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.01901 -0.00147 0.00000 0.00000
|
||
|
54 11D+1 0.00046 0.00000 0.00000 0.00000 -0.02786
|
||
|
55 11D-1 0.00000 0.00000 0.00000 -0.02786 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 -0.01214 -0.00429 0.00000 0.00000
|
||
|
59 12F+1 0.00019 0.00000 0.00000 0.00000 0.01549
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.01549 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.69302 -0.49347 -0.49347 0.06019 0.46709
|
||
|
1 1 F 1S 0.03032 0.00000 0.00000 -0.05243 0.00000
|
||
|
2 2S -0.07559 0.00000 0.00000 0.09536 0.00000
|
||
|
3 3S -0.02986 0.00000 0.00000 0.03821 0.00000
|
||
|
4 4S -0.08319 0.00000 0.00000 0.43911 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.15166 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.15166 0.00000 0.00000 -0.01688
|
||
|
7 5PZ 0.27988 0.00000 0.00000 0.20554 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.18241 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.18241 0.00000 0.00000 -0.01949
|
||
|
10 6PZ 0.35727 0.00000 0.00000 0.25268 0.00000
|
||
|
11 7PX 0.00000 0.00000 -0.16907 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.16907 0.00000 0.00000 -0.10435
|
||
|
13 7PZ 0.25509 0.00000 0.00000 0.39598 0.00000
|
||
|
14 8D 0 0.00460 0.00000 0.00000 -0.00177 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00093 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00093 0.00000 0.00000 0.00079
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.02429 0.00000 0.00000 0.00398 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00185 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00185 0.00000 0.00000 -0.02068
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00502 0.00000 0.00000 0.00225 0.00000
|
||
|
25 10F+1 0.00000 0.00000 -0.00023 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.00023 0.00000 0.00000 -0.00152
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S -0.02149 0.00000 0.00000 -0.01916 0.00000
|
||
|
32 2S 0.09381 0.00000 0.00000 0.07356 0.00000
|
||
|
33 3S -0.14554 0.00000 0.00000 -0.14988 0.00000
|
||
|
34 4S -0.03647 0.00000 0.00000 -0.01857 0.00000
|
||
|
35 5S -0.20931 0.00000 0.00000 -0.29368 0.00000
|
||
|
36 6PX 0.00000 0.00000 -0.25299 0.00000 0.00000
|
||
|
37 6PY 0.00000 -0.25299 0.00000 0.00000 0.13174
|
||
|
38 6PZ 0.15473 0.00000 0.00000 -0.18833 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.55138 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.55138 0.00000 0.00000 -1.10689
|
||
|
41 7PZ -0.32661 0.00000 0.00000 0.39438 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.25759 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.25759 0.00000 0.00000 -0.04235
|
||
|
44 8PZ -0.14091 0.00000 0.00000 0.19134 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.32469 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.32469 0.00000 0.00000 1.40901
|
||
|
47 9PZ -0.08171 0.00000 0.00000 0.71623 0.00000
|
||
|
48 10D 0 0.04727 0.00000 0.00000 0.06605 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00728 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00728 0.00000 0.00000 0.03167
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.04855 0.00000 0.00000 0.07227 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.01778 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.01778 0.00000 0.00000 0.10476
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.02061 0.00000 0.00000 -0.00062 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00276 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00276 0.00000 0.00000 -0.00770
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.46709 0.47323 0.57121 0.61669 0.61669
|
||
|
1 1 F 1S 0.00000 -0.01568 0.01757 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.07764 -0.04371 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.00543 -0.00784 0.00000 0.00000
|
||
|
4 4S 0.00000 0.70100 -0.36650 0.00000 0.00000
|
||
|
5 5PX -0.01688 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.11706 0.06145 0.00000 0.00000
|
||
|
8 6PX -0.01949 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -0.17945 0.09727 0.00000 0.00000
|
||
|
11 7PX -0.10435 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.21287 -0.30660 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00157 0.00556 0.00000 0.00000
|
||
|
15 8D+1 0.00079 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00025
|
||
|
19 9D 0 0.00000 0.04552 -0.08314 0.00000 0.00000
|
||
|
20 9D+1 -0.02068 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.02502 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.02502
|
||
|
24 10F 0 0.00000 0.00107 -0.00657 0.00000 0.00000
|
||
|
25 10F+1 -0.00152 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00205 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00205
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 -0.00055 -0.09339 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00883 -0.18309 0.00000 0.00000
|
||
|
33 3S 0.00000 0.01400 -1.75204 0.00000 0.00000
|
||
|
34 4S 0.00000 0.02557 -0.04830 0.00000 0.00000
|
||
|
35 5S 0.00000 -0.26493 2.15710 0.00000 0.00000
|
||
|
36 6PX 0.13174 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.17005 -0.01383 0.00000 0.00000
|
||
|
39 7PX -1.10689 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 -1.06684 -0.13506 0.00000 0.00000
|
||
|
42 8PX -0.04235 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 -0.11077 0.05678 0.00000 0.00000
|
||
|
45 9PX 1.40901 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 1.60767 -0.21455 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.03452 -0.08624 0.00000 0.00000
|
||
|
49 10D+1 0.03167 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.17336 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.17336
|
||
|
53 11D 0 0.00000 -0.18931 -0.07278 0.00000 0.00000
|
||
|
54 11D+1 0.10476 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.88480 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.88480
|
||
|
58 12F 0 0.00000 0.02807 -0.02706 0.00000 0.00000
|
||
|
59 12F+1 -0.00770 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 -0.00747 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 -0.00747
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.64394 0.64394 0.77659 1.02088 1.02088
|
||
|
1 1 F 1S 0.00000 0.00000 -0.07278 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.29222 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.07175 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.70618 0.00000 0.00000
|
||
|
5 5PX 0.12864 0.00000 0.00000 0.00000 -0.22111
|
||
|
6 5PY 0.00000 0.12864 0.00000 -0.22111 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.02600 0.00000 0.00000
|
||
|
8 6PX 0.24228 0.00000 0.00000 0.00000 -0.71088
|
||
|
9 6PY 0.00000 0.24228 0.00000 -0.71088 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.23867 0.00000 0.00000
|
||
|
11 7PX -0.07353 0.00000 0.00000 0.00000 1.38774
|
||
|
12 7PY 0.00000 -0.07353 0.00000 1.38774 0.00000
|
||
|
13 7PZ 0.00000 0.00000 1.43713 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.02510 0.00000 0.00000
|
||
|
15 8D+1 -0.00485 0.00000 0.00000 0.00000 -0.00609
|
||
|
16 8D-1 0.00000 -0.00485 0.00000 -0.00609 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.07471 0.00000 0.00000
|
||
|
20 9D+1 -0.03789 0.00000 0.00000 0.00000 -0.05575
|
||
|
21 9D-1 0.00000 -0.03789 0.00000 -0.05575 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00646 0.00000 0.00000
|
||
|
25 10F+1 -0.00053 0.00000 0.00000 0.00000 -0.00285
|
||
|
26 10F-1 0.00000 -0.00053 0.00000 -0.00285 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00838 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.06450 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.26129 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.06357 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 -1.20356 0.00000 0.00000
|
||
|
36 6PX -0.01673 0.00000 0.00000 0.00000 -0.01157
|
||
|
37 6PY 0.00000 -0.01673 0.00000 -0.01157 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.03139 0.00000 0.00000
|
||
|
39 7PX 0.16398 0.00000 0.00000 0.00000 0.05393
|
||
|
40 7PY 0.00000 0.16398 0.00000 0.05393 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.54764 0.00000 0.00000
|
||
|
42 8PX 0.00405 0.00000 0.00000 0.00000 0.02371
|
||
|
43 8PY 0.00000 0.00405 0.00000 0.02371 0.00000
|
||
|
44 8PZ 0.00000 0.00000 -0.02446 0.00000 0.00000
|
||
|
45 9PX -0.21104 0.00000 0.00000 0.00000 -0.42733
|
||
|
46 9PY 0.00000 -0.21104 0.00000 -0.42733 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.47752 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 -0.11642 0.00000 0.00000
|
||
|
49 10D+1 0.18617 0.00000 0.00000 0.00000 0.06148
|
||
|
50 10D-1 0.00000 0.18617 0.00000 0.06148 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 -1.03513 0.00000 0.00000
|
||
|
54 11D+1 0.82846 0.00000 0.00000 0.00000 0.40963
|
||
|
55 11D-1 0.00000 0.82846 0.00000 0.40963 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.04676 0.00000 0.00000
|
||
|
59 12F+1 0.00636 0.00000 0.00000 0.00000 -0.03190
|
||
|
60 12F-1 0.00000 0.00636 0.00000 -0.03190 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.04581 1.72080 2.02472 2.02472 2.09951
|
||
|
1 1 F 1S 0.00657 -0.00441 0.00000 0.00000 0.00000
|
||
|
2 2S -0.07826 -1.31728 0.00000 0.00000 0.00000
|
||
|
3 3S -0.01934 -0.27135 0.00000 0.00000 0.00000
|
||
|
4 4S -0.11957 2.61189 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.07640 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.07640 0.00000 0.00000
|
||
|
7 5PZ -0.23968 0.02647 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.03170 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.03170 0.00000 0.00000
|
||
|
10 6PZ -0.67678 -0.10814 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.06031 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.06031 0.00000 0.00000
|
||
|
13 7PZ 1.03589 0.92188 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00864 -0.00748 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.00357 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.00357 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01118
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00395 -0.30978 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.63766 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.63766 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.70466
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00279 -0.00750 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.01486 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.01486 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.01283
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S -0.02634 0.01863 0.00000 0.00000 0.00000
|
||
|
32 2S -0.10831 0.04216 0.00000 0.00000 0.00000
|
||
|
33 3S -0.59684 0.40850 0.00000 0.00000 0.00000
|
||
|
34 4S 0.03286 0.14296 0.00000 0.00000 0.00000
|
||
|
35 5S 0.32706 -1.42283 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.10943 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.10943 0.00000 0.00000
|
||
|
38 6PZ 0.05574 -0.03141 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.21708 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.21708 0.00000 0.00000
|
||
|
41 7PZ 0.50831 0.14602 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 -0.29116 0.00000
|
||
|
43 8PY 0.00000 0.00000 -0.29116 0.00000 0.00000
|
||
|
44 8PZ -0.15847 0.06791 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 -0.12636 0.00000
|
||
|
46 9PY 0.00000 0.00000 -0.12636 0.00000 0.00000
|
||
|
47 9PZ -0.34402 0.93110 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.17133 -0.32327 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.04297 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.04297 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 -0.63990
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.42452 -0.28377 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.17436 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.17436 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.38868
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.12866 0.15059 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.62350 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.62350 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.42430
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.09951 2.15843 2.19862 2.19862 2.21183
|
||
|
1 1 F 1S 0.00000 0.02091 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.71804 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.22658 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 2.04449 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.01133 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.01133 0.00000
|
||
|
7 5PZ 0.00000 -0.08921 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00343 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00343 0.00000
|
||
|
10 6PZ 0.00000 -0.00193 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 -0.20092 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.20092 0.00000
|
||
|
13 7PZ 0.00000 0.90423 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.00851 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00885 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00885 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00522
|
||
|
18 8D-2 -0.01118 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.28181 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.08411 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.08411 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.32775
|
||
|
23 9D-2 0.70466 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.02332 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 -0.01695 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 -0.01695 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00727
|
||
|
28 10F-2 0.01283 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00303 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.06128 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.18411 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.09470 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 -1.17086 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.05237 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.05237 0.00000
|
||
|
38 6PZ 0.00000 -0.09554 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.13813 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.13813 0.00000
|
||
|
41 7PZ 0.00000 0.28711 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 -0.15400 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 -0.15400 0.00000
|
||
|
44 8PZ 0.00000 0.17126 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.02200 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.02200 0.00000
|
||
|
47 9PZ 0.00000 0.76369 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.94548 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 1.20516 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 1.20516 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 1.02954
|
||
|
52 10D-2 -0.63990 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 -1.30927 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 -0.91298 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 -0.91298 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 -0.76278
|
||
|
57 11D-2 0.38868 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 -0.33948 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 -0.19730 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 -0.19730 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.44369
|
||
|
62 12F-2 -0.42430 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.21183 2.36474 2.36474 2.46988 2.46988
|
||
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00045 0.00000
|
||
|
18 8D-2 -0.00522 0.00000 0.00000 0.00000 0.00045
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.64435 0.00000
|
||
|
23 9D-2 0.32775 0.00000 0.00000 0.00000 0.64435
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.01119 0.00000
|
||
|
28 10F-2 0.00727 0.00000 0.00000 0.00000 -0.01119
|
||
|
29 10F+3 0.00000 0.00286 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00286 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.23898 0.00000
|
||
|
52 10D-2 1.02954 0.00000 0.00000 0.00000 0.23898
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 -0.21769 0.00000
|
||
|
57 11D-2 -0.76278 0.00000 0.00000 0.00000 -0.21769
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.79098 0.00000
|
||
|
62 12F-2 -0.44369 0.00000 0.00000 0.00000 0.79098
|
||
|
63 12F+3 0.00000 0.99998 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.99998 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.48559 2.50310 2.50310 2.73858 3.02251
|
||
|
1 1 F 1S 0.00708 0.00000 0.00000 -0.03027 0.00000
|
||
|
2 2S -0.00931 0.00000 0.00000 0.25466 0.00000
|
||
|
3 3S -0.00362 0.00000 0.00000 0.08736 0.00000
|
||
|
4 4S -0.25413 0.00000 0.00000 0.03820 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.01634 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.01634 0.00000 0.00000 0.03289
|
||
|
7 5PZ -0.04855 0.00000 0.00000 0.10242 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.02170 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.02170 0.00000 0.00000 -0.09341
|
||
|
10 6PZ -0.07396 0.00000 0.00000 0.29077 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.13652 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.13652 0.00000 0.00000 0.43949
|
||
|
13 7PZ 0.10467 0.00000 0.00000 -0.20439 0.00000
|
||
|
14 8D 0 0.00359 0.00000 0.00000 -0.03288 0.00000
|
||
|
15 8D+1 0.00000 0.00000 -0.00109 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.00109 0.00000 0.00000 0.00869
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.15376 0.00000 0.00000 -0.56568 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.02715 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.02715 0.00000 0.00000 0.89173
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.01183 0.00000 0.00000 0.03509 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00039 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00039 0.00000 0.00000 -0.02901
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S -0.00244 0.00000 0.00000 0.01651 0.00000
|
||
|
32 2S -0.01401 0.00000 0.00000 -0.14452 0.00000
|
||
|
33 3S -0.07276 0.00000 0.00000 0.10934 0.00000
|
||
|
34 4S -0.02047 0.00000 0.00000 0.26374 0.00000
|
||
|
35 5S 0.14877 0.00000 0.00000 -0.19514 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.60865 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.60865 0.00000 0.00000 -0.13923
|
||
|
38 6PZ 0.49571 0.00000 0.00000 0.22861 0.00000
|
||
|
39 7PX 0.00000 0.00000 1.91492 0.00000 0.00000
|
||
|
40 7PY 0.00000 1.91492 0.00000 0.00000 -0.51617
|
||
|
41 7PZ 1.52633 0.00000 0.00000 0.35241 0.00000
|
||
|
42 8PX 0.00000 0.00000 -1.84650 0.00000 0.00000
|
||
|
43 8PY 0.00000 -1.84650 0.00000 0.00000 0.45972
|
||
|
44 8PZ -1.47822 0.00000 0.00000 -0.64378 0.00000
|
||
|
45 9PX 0.00000 0.00000 -0.75677 0.00000 0.00000
|
||
|
46 9PY 0.00000 -0.75677 0.00000 0.00000 -0.02685
|
||
|
47 9PZ -0.70787 0.00000 0.00000 0.10269 0.00000
|
||
|
48 10D 0 -0.24557 0.00000 0.00000 0.80210 0.00000
|
||
|
49 10D+1 0.00000 0.00000 -0.18053 0.00000 0.00000
|
||
|
50 10D-1 0.00000 -0.18053 0.00000 0.00000 -0.32876
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.30626 0.00000 0.00000 -0.67739 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.18432 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.18432 0.00000 0.00000 0.61093
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.63083 0.00000 0.00000 0.38048 0.00000
|
||
|
59 12F+1 0.00000 0.00000 -0.26040 0.00000 0.00000
|
||
|
60 12F-1 0.00000 -0.26040 0.00000 0.00000 -0.78044
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.02251 3.42971 4.59784 5.08522 5.08522
|
||
|
1 1 F 1S 0.00000 -0.01892 -0.02033 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.66791 -0.14064 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.25880 -0.01713 0.00000 0.00000
|
||
|
4 4S 0.00000 2.74675 0.29935 0.00000 0.00000
|
||
|
5 5PX 0.03289 0.00000 0.00000 0.00000 -1.21994
|
||
|
6 5PY 0.00000 0.00000 0.00000 -1.21994 0.00000
|
||
|
7 5PZ 0.00000 0.31433 0.45715 0.00000 0.00000
|
||
|
8 6PX -0.09341 0.00000 0.00000 0.00000 1.44697
|
||
|
9 6PY 0.00000 0.00000 0.00000 1.44697 0.00000
|
||
|
10 6PZ 0.00000 -0.04935 -0.51283 0.00000 0.00000
|
||
|
11 7PX 0.43949 0.00000 0.00000 0.00000 -0.63845
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.63845 0.00000
|
||
|
13 7PZ 0.00000 1.64114 0.57920 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.02176 0.03227 0.00000 0.00000
|
||
|
15 8D+1 0.00869 0.00000 0.00000 0.00000 -0.00934
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.00934 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 1.03207 0.33870 0.00000 0.00000
|
||
|
20 9D+1 0.89173 0.00000 0.00000 0.00000 -0.00883
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.00883 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00946 -0.04211 0.00000 0.00000
|
||
|
25 10F+1 -0.02901 0.00000 0.00000 0.00000 0.00043
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00043 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00022 -0.01806 0.00000 0.00000
|
||
|
32 2S 0.00000 0.70218 -2.45057 0.00000 0.00000
|
||
|
33 3S 0.00000 0.95697 -3.25733 0.00000 0.00000
|
||
|
34 4S 0.00000 -0.69790 3.47089 0.00000 0.00000
|
||
|
35 5S 0.00000 -2.17264 1.08664 0.00000 0.00000
|
||
|
36 6PX -0.13923 0.00000 0.00000 0.00000 -0.02027
|
||
|
37 6PY 0.00000 0.00000 0.00000 -0.02027 0.00000
|
||
|
38 6PZ 0.00000 0.35960 0.05101 0.00000 0.00000
|
||
|
39 7PX -0.51617 0.00000 0.00000 0.00000 -0.08984
|
||
|
40 7PY 0.00000 0.00000 0.00000 -0.08984 0.00000
|
||
|
41 7PZ 0.00000 2.35007 0.48121 0.00000 0.00000
|
||
|
42 8PX 0.45972 0.00000 0.00000 0.00000 0.07152
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.07152 0.00000
|
||
|
44 8PZ 0.00000 -1.33791 -0.19216 0.00000 0.00000
|
||
|
45 9PX -0.02685 0.00000 0.00000 0.00000 0.14337
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.14337 0.00000
|
||
|
47 9PZ 0.00000 0.45151 -0.07083 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.20253 -0.04893 0.00000 0.00000
|
||
|
49 10D+1 -0.32876 0.00000 0.00000 0.00000 0.00914
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00914 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 -1.33712 -0.08627 0.00000 0.00000
|
||
|
54 11D+1 0.61093 0.00000 0.00000 0.00000 -0.04721
|
||
|
55 11D-1 0.00000 0.00000 0.00000 -0.04721 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.77890 0.02801 0.00000 0.00000
|
||
|
59 12F+1 -0.78044 0.00000 0.00000 0.00000 -0.07223
|
||
|
60 12F-1 0.00000 0.00000 0.00000 -0.07223 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.77540 7.34686 7.34686 7.36602 7.36602
|
||
|
1 1 F 1S -0.03464 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.25352 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.06325 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 1.23880 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -1.10994 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 1.55562 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.16129 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.05960 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.02488 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.02488 0.00000 0.00000
|
||
|
19 9D 0 0.46832 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.01202 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.01202 0.00000 0.00000
|
||
|
24 10F 0 -0.13111 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 1.00062 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 1.00062 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 1.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 1.00000 0.00000
|
||
|
31 2 Cl 1S -0.00605 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S -0.83099 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S -1.01742 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 1.37463 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S -0.37454 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.15504 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 1.18028 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ -0.67102 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.18964 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.11124 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.01987 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.01987 0.00000 0.00000
|
||
|
53 11D 0 -0.82878 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 -0.03817 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 -0.03817 0.00000 0.00000
|
||
|
58 12F 0 0.52800 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.05316 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.05316 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 -0.00690
|
||
|
64 12F-3 0.00000 0.00000 0.00000 -0.00690 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.42593 7.42593 7.51123 8.83256 8.83256
|
||
|
1 1 F 1S 0.00000 0.00000 0.00610 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.07785 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.07049 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.47191 0.00000 0.00000
|
||
|
5 5PX -0.00137 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.00137 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.15472 0.00000 0.00000
|
||
|
8 6PX -0.01456 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.01456 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.24719 0.00000 0.00000
|
||
|
11 7PX 0.07686 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.07686 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.24328 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.23417 0.00000 0.00000
|
||
|
15 8D+1 0.12867 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.12867 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 1.15960 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.15960
|
||
|
19 9D 0 0.00000 0.00000 0.09768 0.00000 0.00000
|
||
|
20 9D+1 0.00704 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00704 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.58250 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.58250
|
||
|
24 10F 0 0.00000 0.00000 0.98356 0.00000 0.00000
|
||
|
25 10F+1 1.00105 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 1.00105 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.02339 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.02339
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 -0.00676 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.30525 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.44821 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.49271 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 -0.11862 0.00000 0.00000
|
||
|
36 6PX -0.01819 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 -0.01819 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.03137 0.00000 0.00000
|
||
|
39 7PX -0.11417 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 -0.11417 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.45057 0.00000 0.00000
|
||
|
42 8PX 0.07409 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.07409 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 -0.18213 0.00000 0.00000
|
||
|
45 9PX 0.01830 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.01830 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.05364 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 -0.04863 0.00000 0.00000
|
||
|
49 10D+1 -0.01594 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 -0.01594 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 -0.02021 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02021
|
||
|
53 11D 0 0.00000 0.00000 -0.24874 0.00000 0.00000
|
||
|
54 11D+1 0.10025 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.10025 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.04168 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.04168
|
||
|
58 12F 0 0.00000 0.00000 0.23581 0.00000 0.00000
|
||
|
59 12F+1 -0.14516 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 -0.14516 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 -0.03964 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 -0.03964
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
V V V V
|
||
|
Eigenvalues -- 9.04312 9.04312 9.34699 11.04918
|
||
|
1 1 F 1S 0.00000 0.00000 -0.38762 1.25002
|
||
|
2 2S 0.00000 0.00000 -0.77863 3.41049
|
||
|
3 3S 0.00000 0.00000 0.86230 -2.32354
|
||
|
4 4S 0.00000 0.00000 -0.22123 -3.09966
|
||
|
5 5PX 0.00000 -0.01746 0.00000 0.00000
|
||
|
6 5PY -0.01746 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.13636 0.02666
|
||
|
8 6PX 0.00000 0.04507 0.00000 0.00000
|
||
|
9 6PY 0.04507 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.24789 0.01346
|
||
|
11 7PX 0.00000 -0.15276 0.00000 0.00000
|
||
|
12 7PY -0.15276 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.40140 -1.12763
|
||
|
14 8D 0 0.00000 0.00000 1.11000 0.45245
|
||
|
15 8D+1 0.00000 1.17200 0.00000 0.00000
|
||
|
16 8D-1 1.17200 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.87352 -0.60798
|
||
|
20 9D+1 0.00000 -0.69667 0.00000 0.00000
|
||
|
21 9D-1 -0.69667 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.22606 -0.12058
|
||
|
25 10F+1 0.00000 -0.13584 0.00000 0.00000
|
||
|
26 10F-1 -0.13584 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.01306 -0.00114
|
||
|
32 2S 0.00000 0.00000 0.41561 0.01292
|
||
|
33 3S 0.00000 0.00000 0.68312 -0.05432
|
||
|
34 4S 0.00000 0.00000 -0.65924 -0.20512
|
||
|
35 5S 0.00000 0.00000 0.09968 1.32407
|
||
|
36 6PX 0.00000 0.01746 0.00000 0.00000
|
||
|
37 6PY 0.01746 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.05577 -0.05169
|
||
|
39 7PX 0.00000 0.12291 0.00000 0.00000
|
||
|
40 7PY 0.12291 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 -0.78315 -0.83746
|
||
|
42 8PX 0.00000 -0.07761 0.00000 0.00000
|
||
|
43 8PY -0.07761 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.30121 0.25121
|
||
|
45 9PX 0.00000 0.03972 0.00000 0.00000
|
||
|
46 9PY 0.03972 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.06565 -0.68140
|
||
|
48 10D 0 0.00000 0.00000 0.07404 -0.04210
|
||
|
49 10D+1 0.00000 0.04900 0.00000 0.00000
|
||
|
50 10D-1 0.04900 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.34817 0.68296
|
||
|
54 11D+1 0.00000 -0.20338 0.00000 0.00000
|
||
|
55 11D-1 -0.20338 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.26270 -0.13988
|
||
|
59 12F+1 0.00000 0.15887 0.00000 0.00000
|
||
|
60 12F-1 0.15887 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 1.00434
|
||
|
2 2S -0.13215 0.30784
|
||
|
3 3S 0.00509 0.09192 0.02962
|
||
|
4 4S -0.08101 0.20876 0.06324 0.14512
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15127
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.01088 -0.02419 -0.00972 -0.03004 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18663
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00870 -0.02342 -0.01031 -0.03354 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13699
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00948 -0.02163 -0.00860 -0.02571 0.00000
|
||
|
14 8D 0 -0.00003 -0.00026 -0.00014 -0.00048 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00079
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00064 0.00140 0.00016 -0.00056 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00657
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00020 0.00051 0.00010 0.00005 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00157
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00081 -0.00187 -0.00082 -0.00492 0.00000
|
||
|
32 2S -0.00286 0.00722 0.00300 0.01740 0.00000
|
||
|
33 3S 0.00793 -0.01793 -0.00752 -0.03741 0.00000
|
||
|
34 4S 0.00156 -0.00444 -0.00144 -0.00512 0.00000
|
||
|
35 5S 0.00546 -0.01540 -0.00491 -0.02028 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00836
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.00340 0.00869 0.00143 -0.00155 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.02106
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00410 -0.01024 -0.00056 0.00469 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.01024
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00219 -0.00505 -0.00044 0.00127 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.02155
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ -0.00029 0.00230 0.00124 0.00354 0.00000
|
||
|
48 10D 0 -0.00261 0.00662 0.00158 0.00244 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00779
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.00274 0.00655 0.00157 0.00260 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01268
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00145 -0.00410 -0.00104 -0.00170 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00513
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.15127
|
||
|
7 5PZ 0.00000 0.08759
|
||
|
8 6PX 0.00000 0.00000 0.23029
|
||
|
9 6PY 0.18663 0.00000 0.00000 0.23029
|
||
|
10 6PZ 0.00000 0.11207 0.00000 0.00000 0.14360
|
||
|
11 7PX 0.00000 0.00000 0.16884 0.00000 0.00000
|
||
|
12 7PY 0.13699 0.00000 0.00000 0.16884 0.00000
|
||
|
13 7PZ 0.00000 0.07712 0.00000 0.00000 0.09860
|
||
|
14 8D 0 0.00000 0.00159 0.00000 0.00000 0.00204
|
||
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.00017 0.00021 -0.00117 0.00036 0.00228
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PX 1.01954
|
||
|
37 6PY 0.00000 1.01954
|
||
|
38 6PZ 0.00000 0.00000 0.96935
|
||
|
39 7PX -0.15870 0.00000 0.00000 0.33455
|
||
|
40 7PY 0.00000 -0.15870 0.00000 0.00000 0.33455
|
||
|
41 7PZ 0.00000 0.00000 -0.06092 0.00000 0.00000
|
||
|
42 8PX -0.01718 0.00000 0.00000 0.15582 0.00000
|
||
|
43 8PY 0.00000 -0.01718 0.00000 0.00000 0.15582
|
||
|
44 8PZ 0.00000 0.00000 0.03723 0.00000 0.00000
|
||
|
45 9PX -0.08722 0.00000 0.00000 0.19253 0.00000
|
||
|
46 9PY 0.00000 -0.08722 0.00000 0.00000 0.19253
|
||
|
47 9PZ 0.00000 0.00000 -0.01135 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00697 0.00000 0.00000
|
||
|
49 10D+1 -0.00115 0.00000 0.00000 0.00076 0.00000
|
||
|
50 10D-1 0.00000 -0.00115 0.00000 0.00000 0.00076
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00964 0.00000 0.00000
|
||
|
54 11D+1 -0.00171 0.00000 0.00000 0.00493 0.00000
|
||
|
55 11D-1 0.00000 -0.00171 0.00000 0.00000 0.00493
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.00365 0.00000 0.00000
|
||
|
59 12F+1 -0.00181 0.00000 0.00000 0.00423 0.00000
|
||
|
60 12F-1 0.00000 -0.00181 0.00000 0.00000 0.00423
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PZ 0.11113
|
||
|
42 8PX 0.00000 0.07599
|
||
|
43 8PY 0.00000 0.00000 0.07599
|
||
|
44 8PZ 0.04741 0.00000 0.00000 0.02452
|
||
|
45 9PX 0.00000 0.08994 0.00000 0.00000 0.11141
|
||
|
46 9PY 0.00000 0.00000 0.08994 0.00000 0.00000
|
||
|
47 9PZ 0.02687 0.00000 0.00000 0.01175 0.00000
|
||
|
48 10D 0 -0.01678 0.00000 0.00000 -0.00730 0.00000
|
||
|
49 10D+1 0.00000 0.00032 0.00000 0.00000 0.00092
|
||
|
50 10D-1 0.00000 0.00000 0.00032 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.01713 0.00000 0.00000 -0.00730 0.00000
|
||
|
54 11D+1 0.00000 0.00236 0.00000 0.00000 0.00362
|
||
|
55 11D-1 0.00000 0.00000 0.00236 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00753 0.00000 0.00000 0.00323 0.00000
|
||
|
59 12F+1 0.00000 0.00197 0.00000 0.00000 0.00209
|
||
|
60 12F-1 0.00000 0.00000 0.00197 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9PY 0.11141
|
||
|
47 9PZ 0.00000 0.00691
|
||
|
48 10D 0 0.00000 -0.00387 0.00267
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00040
|
||
|
50 10D-1 0.00092 0.00000 0.00000 0.00000 0.00040
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 -0.00404 0.00268 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00065 0.00000
|
||
|
55 11D-1 0.00362 0.00000 0.00000 0.00000 0.00065
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00165 -0.00124 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
||
|
60 12F-1 0.00209 0.00000 0.00000 0.00000 -0.00027
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 10D+2 0.00000
|
||
|
52 10D-2 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00272
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00109
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00109
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.00123 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.00038 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00038
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 11D+2 0.00000
|
||
|
57 11D-2 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00059
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00025
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 12F+2 0.00000
|
||
|
62 12F-2 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 1.00434
|
||
|
2 2S -0.13215 0.30784
|
||
|
3 3S 0.00509 0.09192 0.02962
|
||
|
4 4S -0.08101 0.20876 0.06324 0.14512
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15127
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.01088 -0.02419 -0.00972 -0.03004 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18663
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00870 -0.02342 -0.01031 -0.03354 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13699
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00948 -0.02163 -0.00860 -0.02571 0.00000
|
||
|
14 8D 0 -0.00003 -0.00026 -0.00014 -0.00048 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00079
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00064 0.00140 0.00016 -0.00056 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00657
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00020 0.00051 0.00010 0.00005 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00157
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00081 -0.00187 -0.00082 -0.00492 0.00000
|
||
|
32 2S -0.00286 0.00722 0.00300 0.01740 0.00000
|
||
|
33 3S 0.00793 -0.01793 -0.00752 -0.03741 0.00000
|
||
|
34 4S 0.00156 -0.00444 -0.00144 -0.00512 0.00000
|
||
|
35 5S 0.00546 -0.01540 -0.00491 -0.02028 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00836
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.00340 0.00869 0.00143 -0.00155 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.02106
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00410 -0.01024 -0.00056 0.00469 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.01024
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00219 -0.00505 -0.00044 0.00127 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.02155
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ -0.00029 0.00230 0.00124 0.00354 0.00000
|
||
|
48 10D 0 -0.00261 0.00662 0.00158 0.00244 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00779
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.00274 0.00655 0.00157 0.00260 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01268
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00145 -0.00410 -0.00104 -0.00170 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00513
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.15127
|
||
|
7 5PZ 0.00000 0.08759
|
||
|
8 6PX 0.00000 0.00000 0.23029
|
||
|
9 6PY 0.18663 0.00000 0.00000 0.23029
|
||
|
10 6PZ 0.00000 0.11207 0.00000 0.00000 0.14360
|
||
|
11 7PX 0.00000 0.00000 0.16884 0.00000 0.00000
|
||
|
12 7PY 0.13699 0.00000 0.00000 0.16884 0.00000
|
||
|
13 7PZ 0.00000 0.07712 0.00000 0.00000 0.09860
|
||
|
14 8D 0 0.00000 0.00159 0.00000 0.00000 0.00204
|
||
|
15 8D+1 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
16 8D-1 0.00079 0.00000 0.00000 0.00099 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00815 0.00000 0.00000 0.01053
|
||
|
20 9D+1 0.00000 0.00000 0.00815 0.00000 0.00000
|
||
|
21 9D-1 0.00657 0.00000 0.00000 0.00815 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00165 0.00000 0.00000 0.00214
|
||
|
25 10F+1 0.00000 0.00000 0.00194 0.00000 0.00000
|
||
|
26 10F-1 0.00157 0.00000 0.00000 0.00194 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00190 0.00000 0.00000 0.00250
|
||
|
32 2S 0.00000 -0.00233 0.00000 0.00000 -0.00328
|
||
|
33 3S 0.00000 0.01824 0.00000 0.00000 0.02476
|
||
|
34 4S 0.00000 -0.00348 0.00000 0.00000 -0.00434
|
||
|
35 5S 0.00000 -0.02563 0.00000 0.00000 -0.03227
|
||
|
36 6PX 0.00000 0.00000 0.00905 0.00000 0.00000
|
||
|
37 6PY 0.00836 0.00000 0.00000 0.00905 0.00000
|
||
|
38 6PZ 0.00000 0.04382 0.00000 0.00000 0.05599
|
||
|
39 7PX 0.00000 0.00000 -0.02305 0.00000 0.00000
|
||
|
40 7PY -0.02106 0.00000 0.00000 -0.02305 0.00000
|
||
|
41 7PZ 0.00000 -0.09285 0.00000 0.00000 -0.11944
|
||
|
42 8PX 0.00000 0.00000 -0.01126 0.00000 0.00000
|
||
|
43 8PY -0.01024 0.00000 0.00000 -0.01126 0.00000
|
||
|
44 8PZ 0.00000 -0.03968 0.00000 0.00000 -0.05108
|
||
|
45 9PX 0.00000 0.00000 -0.02490 0.00000 0.00000
|
||
|
46 9PY -0.02155 0.00000 0.00000 -0.02490 0.00000
|
||
|
47 9PZ 0.00000 -0.02154 0.00000 0.00000 -0.02755
|
||
|
48 10D 0 0.00000 0.01403 0.00000 0.00000 0.01820
|
||
|
49 10D+1 0.00000 0.00000 -0.00961 0.00000 0.00000
|
||
|
50 10D-1 -0.00779 0.00000 0.00000 -0.00961 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.01389 0.00000 0.00000 0.01800
|
||
|
54 11D+1 0.00000 0.00000 -0.01561 0.00000 0.00000
|
||
|
55 11D-1 -0.01268 0.00000 0.00000 -0.01561 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 -0.00645 0.00000 0.00000 -0.00840
|
||
|
59 12F+1 0.00000 0.00000 0.00637 0.00000 0.00000
|
||
|
60 12F-1 0.00513 0.00000 0.00000 0.00637 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.12525
|
||
|
12 7PY 0.00000 0.12525
|
||
|
13 7PZ 0.00000 0.00000 0.06862
|
||
|
14 8D 0 0.00000 0.00000 0.00136 0.00003
|
||
|
15 8D+1 0.00066 0.00000 0.00000 0.00000 0.00001
|
||
|
16 8D-1 0.00000 0.00066 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00703 0.00016 0.00000
|
||
|
20 9D+1 0.00563 0.00000 0.00000 0.00000 0.00005
|
||
|
21 9D-1 0.00000 0.00563 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00143 0.00003 0.00000
|
||
|
25 10F+1 0.00137 0.00000 0.00000 0.00000 0.00001
|
||
|
26 10F-1 0.00000 0.00137 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 -0.00078 0.00015 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00684 -0.00046 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.00063 0.00122 0.00000
|
||
|
34 4S 0.00000 0.00000 -0.00508 0.00005 0.00000
|
||
|
35 5S 0.00000 0.00000 -0.03298 0.00008 0.00000
|
||
|
36 6PX 0.01670 0.00000 0.00000 0.00000 -0.00045
|
||
|
37 6PY 0.00000 0.01670 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.03832 0.00068 0.00000
|
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 10D+2 0.00000
|
||
|
52 10D-2 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00272
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00109
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00109
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.00123 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.00038 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00038
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 11D+2 0.00000
|
||
|
57 11D-2 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00059
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00025
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 12F+2 0.00000
|
||
|
62 12F-2 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 2.00868
|
||
|
2 2S -0.02672 0.61567
|
||
|
3 3S 0.00541 0.13823 0.05924
|
||
|
4 4S -0.02389 0.34571 0.06581 0.29023
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.30255
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.22230
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05408
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
32 2S 0.00000 0.00001 0.00000 0.00095 0.00000
|
||
|
33 3S 0.00006 -0.00244 -0.00034 -0.01429 0.00000
|
||
|
34 4S 0.00000 -0.00011 0.00000 -0.00086 0.00000
|
||
|
35 5S 0.00022 -0.00523 -0.00081 -0.01359 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 -0.00002 0.00000 0.00005 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00045
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ -0.00015 0.00386 0.00009 -0.00310 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00033 0.00000 -0.00029 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.00115
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00003 -0.00169 -0.00049 -0.00405 0.00000
|
||
|
48 10D 0 0.00000 0.00068 0.00003 0.00045 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.00025 0.00417 0.00057 0.00184 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00107
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.00004 0.00122 0.00015 0.00039 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00022
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.30255
|
||
|
7 5PZ 0.00000 0.17518
|
||
|
8 6PX 0.00000 0.00000 0.46058
|
||
|
9 6PY 0.22230 0.00000 0.00000 0.46058
|
||
|
10 6PZ 0.00000 0.13349 0.00000 0.00000 0.28720
|
||
|
11 7PX 0.00000 0.00000 0.21641 0.00000 0.00000
|
||
|
12 7PY 0.05408 0.00000 0.00000 0.21641 0.00000
|
||
|
13 7PZ 0.00000 0.03044 0.00000 0.00000 0.12637
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
33 3S 0.00000 0.00072 0.00000 0.00000 0.00580
|
||
|
34 4S 0.00000 -0.00001 0.00000 0.00000 -0.00028
|
||
|
35 5S 0.00000 -0.00166 0.00000 0.00000 -0.00928
|
||
|
36 6PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00052
|
||
|
39 7PX 0.00000 0.00000 -0.00274 0.00000 0.00000
|
||
|
40 7PY -0.00045 0.00000 0.00000 -0.00274 0.00000
|
||
|
41 7PZ 0.00000 0.01107 0.00000 0.00000 0.05952
|
||
|
42 8PX 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
43 8PY -0.00001 0.00000 0.00000 -0.00021 0.00000
|
||
|
44 8PZ 0.00000 0.00043 0.00000 0.00000 0.00809
|
||
|
45 9PX 0.00000 0.00000 -0.00590 0.00000 0.00000
|
||
|
46 9PY -0.00115 0.00000 0.00000 -0.00590 0.00000
|
||
|
47 9PZ 0.00000 0.00162 0.00000 0.00000 0.00780
|
||
|
48 10D 0 0.00000 0.00035 0.00000 0.00000 0.00417
|
||
|
49 10D+1 0.00000 0.00000 0.00052 0.00000 0.00000
|
||
|
50 10D-1 0.00003 0.00000 0.00000 0.00052 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00270 0.00000 0.00000 0.01046
|
||
|
54 11D+1 0.00000 0.00000 0.00558 0.00000 0.00000
|
||
|
55 11D-1 0.00107 0.00000 0.00000 0.00558 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00093 0.00000 0.00000 0.00371
|
||
|
59 12F+1 0.00000 0.00000 0.00147 0.00000 0.00000
|
||
|
60 12F-1 0.00022 0.00000 0.00000 0.00147 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.25050
|
||
|
12 7PY 0.00000 0.25050
|
||
|
13 7PZ 0.00000 0.00000 0.13723
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00006
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00016 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00138 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.00051 0.00004 0.00000
|
||
|
34 4S 0.00000 0.00000 -0.00252 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 -0.02888 0.00000 0.00000
|
||
|
36 6PX 0.00039 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00039 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.00337 0.00000 0.00000
|
||
|
39 7PX -0.01648 0.00000 0.00000 0.00000 0.00003
|
||
|
40 7PY 0.00000 -0.01648 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.07226 0.00012 0.00000
|
||
|
42 8PX -0.00285 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 -0.00285 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.01713 0.00001 0.00000
|
||
|
45 9PX -0.02266 0.00000 0.00000 0.00000 0.00001
|
||
|
46 9PY 0.00000 -0.02266 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.01009 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00294 0.00001 0.00000
|
||
|
49 10D+1 0.00136 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00136 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00477 0.00002 0.00000
|
||
|
54 11D+1 0.00855 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00855 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00051 0.00002 0.00000
|
||
|
59 12F+1 0.00131 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00131 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00002
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00166
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00074
|
||
|
21 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00136 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00100
|
||
|
40 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00350 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00103 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00040
|
||
|
46 9PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00048 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00038 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00027 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00074
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00007
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
40 7PY 0.00100 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00013 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00040 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
55 11D-1 0.00025 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
60 12F-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00004
|
||
|
27 10F+2 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 Cl 1S 2.17082
|
||
|
32 2S -0.16414 2.11351
|
||
|
33 3S -0.00454 -0.06157 0.79490
|
||
|
34 4S -0.00464 0.07845 0.06601 0.02502
|
||
|
35 5S 0.00254 -0.06381 0.41240 0.03745 0.32511
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PX 2.03909
|
||
|
37 6PY 0.00000 2.03909
|
||
|
38 6PZ 0.00000 0.00000 1.93870
|
||
|
39 7PX -0.04925 0.00000 0.00000 0.66910
|
||
|
40 7PY 0.00000 -0.04925 0.00000 0.00000 0.66910
|
||
|
41 7PZ 0.00000 0.00000 -0.01890 0.00000 0.00000
|
||
|
42 8PX -0.01567 0.00000 0.00000 0.23037 0.00000
|
||
|
43 8PY 0.00000 -0.01567 0.00000 0.00000 0.23037
|
||
|
44 8PZ 0.00000 0.00000 0.03395 0.00000 0.00000
|
||
|
45 9PX -0.00989 0.00000 0.00000 0.27289 0.00000
|
||
|
46 9PY 0.00000 -0.00989 0.00000 0.00000 0.27289
|
||
|
47 9PZ 0.00000 0.00000 -0.00129 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PZ 0.22226
|
||
|
42 8PX 0.00000 0.15197
|
||
|
43 8PY 0.00000 0.00000 0.15197
|
||
|
44 8PZ 0.07010 0.00000 0.00000 0.04904
|
||
|
45 9PX 0.00000 0.05734 0.00000 0.00000 0.22281
|
||
|
46 9PY 0.00000 0.00000 0.05734 0.00000 0.00000
|
||
|
47 9PZ 0.03809 0.00000 0.00000 0.00749 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9PY 0.22281
|
||
|
47 9PZ 0.00000 0.01381
|
||
|
48 10D 0 0.00000 0.00000 0.00534
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00080
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00080
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00320 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00078 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00078
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 10D+2 0.00000
|
||
|
52 10D-2 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00545
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00219
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00219
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 11D+2 0.00000
|
||
|
57 11D-2 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00118
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00050
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00050
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 12F+2 0.00000
|
||
|
62 12F-2 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 F 1S 1.96334 0.98167 0.98167 0.00000
|
||
|
2 2S 1.07366 0.53683 0.53683 0.00000
|
||
|
3 3S 0.26790 0.13395 0.13395 0.00000
|
||
|
4 4S 0.64532 0.32266 0.32266 0.00000
|
||
|
5 5PX 0.57864 0.28932 0.28932 0.00000
|
||
|
6 5PY 0.57864 0.28932 0.28932 0.00000
|
||
|
7 5PZ 0.35525 0.17763 0.17763 0.00000
|
||
|
8 6PX 0.89800 0.44900 0.44900 0.00000
|
||
|
9 6PY 0.89800 0.44900 0.44900 0.00000
|
||
|
10 6PZ 0.63649 0.31825 0.31825 0.00000
|
||
|
11 7PX 0.49060 0.24530 0.24530 0.00000
|
||
|
12 7PY 0.49060 0.24530 0.24530 0.00000
|
||
|
13 7PZ 0.36784 0.18392 0.18392 0.00000
|
||
|
14 8D 0 0.00044 0.00022 0.00022 0.00000
|
||
|
15 8D+1 0.00012 0.00006 0.00006 0.00000
|
||
|
16 8D-1 0.00012 0.00006 0.00006 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00866 0.00433 0.00433 0.00000
|
||
|
20 9D+1 0.00277 0.00138 0.00138 0.00000
|
||
|
21 9D-1 0.00277 0.00138 0.00138 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00036 0.00018 0.00018 0.00000
|
||
|
25 10F+1 0.00011 0.00006 0.00006 0.00000
|
||
|
26 10F-1 0.00011 0.00006 0.00006 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
32 2S 1.90471 0.95236 0.95236 0.00000
|
||
|
33 3S 1.19764 0.59882 0.59882 0.00000
|
||
|
34 4S 0.19852 0.09926 0.09926 0.00000
|
||
|
35 5S 0.65438 0.32719 0.32719 0.00000
|
||
|
36 6PX 1.96467 0.98233 0.98233 0.00000
|
||
|
37 6PY 1.96467 0.98233 0.98233 0.00000
|
||
|
38 6PZ 1.94850 0.97425 0.97425 0.00000
|
||
|
39 7PX 1.10450 0.55225 0.55225 0.00000
|
||
|
40 7PY 1.10450 0.55225 0.55225 0.00000
|
||
|
41 7PZ 0.45884 0.22942 0.22942 0.00000
|
||
|
42 8PX 0.42109 0.21055 0.21055 0.00000
|
||
|
43 8PY 0.42109 0.21055 0.21055 0.00000
|
||
|
44 8PZ 0.18736 0.09368 0.09368 0.00000
|
||
|
45 9PX 0.51387 0.25693 0.25693 0.00000
|
||
|
46 9PY 0.51387 0.25693 0.25693 0.00000
|
||
|
47 9PZ 0.07146 0.03573 0.03573 0.00000
|
||
|
48 10D 0 0.01768 0.00884 0.00884 0.00000
|
||
|
49 10D+1 0.00354 0.00177 0.00177 0.00000
|
||
|
50 10D-1 0.00354 0.00177 0.00177 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.03332 0.01666 0.01666 0.00000
|
||
|
54 11D+1 0.01843 0.00921 0.00921 0.00000
|
||
|
55 11D-1 0.01843 0.00921 0.00921 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00836 0.00418 0.00418 0.00000
|
||
|
59 12F+1 0.00366 0.00183 0.00183 0.00000
|
||
|
60 12F-1 0.00366 0.00183 0.00183 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 F 9.165441 0.094311
|
||
|
2 Cl 0.094311 16.645936
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 F 0.000000 0.000000
|
||
|
2 Cl 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 F -0.259752 0.000000
|
||
|
2 Cl 0.259752 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 F -0.259752 0.000000
|
||
|
2 Cl 0.259752 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 94.3754
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 1.2597 Tot= 1.2597
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -17.3191 YY= -17.3191 ZZ= -16.0231
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.4320 YY= -0.4320 ZZ= 0.8640
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0380 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -2.2353 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -2.2353 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -16.5208 YYYY= -16.5208 ZZZZ= -63.3994 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.5069 XXZZ= -14.7131 YYZZ= -14.7131
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 4.928569409744D+01 E-N=-1.430808824942D+03 KE= 5.587579548248D+02
|
||
|
Symmetry A1 KE= 4.535207692321D+02
|
||
|
Symmetry A2 KE= 1.351837438662D-50
|
||
|
Symmetry B1 KE= 5.261859279635D+01
|
||
|
Symmetry B2 KE= 5.261859279635D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -104.937474 137.136716
|
||
|
2 O -26.352988 37.249093
|
||
|
3 O -10.654879 21.799948
|
||
|
4 O -8.122232 20.600871
|
||
|
5 O -8.118201 20.674679
|
||
|
6 O -8.118201 20.674679
|
||
|
7 O -1.632035 3.754945
|
||
|
8 O -1.104979 3.316897
|
||
|
9 O -0.719718 2.991648
|
||
|
10 O -0.719718 2.991648
|
||
|
11 O -0.693017 2.901915
|
||
|
12 O -0.493469 2.642969
|
||
|
13 O -0.493469 2.642969
|
||
|
14 V 0.060189 2.640569
|
||
|
15 V 0.467094 1.340357
|
||
|
16 V 0.467094 1.340357
|
||
|
17 V 0.473229 1.965645
|
||
|
18 V 0.571213 2.370450
|
||
|
19 V 0.616694 1.388373
|
||
|
20 V 0.616694 1.388373
|
||
|
21 V 0.643943 1.735518
|
||
|
22 V 0.643943 1.735518
|
||
|
23 V 0.776593 1.871241
|
||
|
24 V 1.020885 2.190624
|
||
|
25 V 1.020885 2.190624
|
||
|
26 V 1.045806 2.720591
|
||
|
27 V 1.720799 3.444921
|
||
|
28 V 2.024721 3.101415
|
||
|
29 V 2.024721 3.101415
|
||
|
30 V 2.099513 3.220212
|
||
|
31 V 2.099513 3.220212
|
||
|
32 V 2.158426 4.182725
|
||
|
33 V 2.198623 4.165147
|
||
|
34 V 2.198623 4.165147
|
||
|
35 V 2.211826 3.806748
|
||
|
36 V 2.211826 3.806748
|
||
|
37 V 2.364738 3.176960
|
||
|
38 V 2.364738 3.176960
|
||
|
39 V 2.469882 3.331919
|
||
|
40 V 2.469882 3.331919
|
||
|
41 V 2.485585 6.607116
|
||
|
42 V 2.503101 8.140578
|
||
|
43 V 2.503101 8.140578
|
||
|
44 V 2.738579 5.341247
|
||
|
45 V 3.022509 4.199354
|
||
|
46 V 3.022509 4.199354
|
||
|
47 V 3.429708 6.927128
|
||
|
48 V 4.597838 13.479341
|
||
|
49 V 5.085222 12.004140
|
||
|
50 V 5.085222 12.004140
|
||
|
51 V 5.775397 12.375984
|
||
|
52 V 7.346863 8.648759
|
||
|
53 V 7.346863 8.648759
|
||
|
54 V 7.366018 8.626749
|
||
|
55 V 7.366018 8.626749
|
||
|
56 V 7.425926 8.814737
|
||
|
57 V 7.425926 8.814737
|
||
|
58 V 7.511227 9.203589
|
||
|
59 V 8.832558 12.441963
|
||
|
60 V 8.832558 12.441963
|
||
|
61 V 9.043116 12.627456
|
||
|
62 V 9.043116 12.627456
|
||
|
63 V 9.346986 15.102160
|
||
|
64 V 11.049183 32.320444
|
||
|
Total kinetic energy from orbitals= 5.587579548248D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 Cl(35) 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 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 Cl(35) 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 Wed Mar 27 00:23:34 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1F1\LOOS\27-Mar-2019\0\
|
||
|
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ver
|
||
|
sion=ES64L-G09RevD.01\State=1-SG\HF=-558.9001224\MP2=-559.3458411\MP3=
|
||
|
-559.3597011\PUHF=-558.9001224\PMP2-0=-559.3458411\MP4SDQ=-559.3649662
|
||
|
\CCSD=-559.3632684\CCSD(T)=-559.3798207\RMSD=8.794e-09\PG=C*V [C*(F1Cl
|
||
|
1)]\\@
|
||
|
|
||
|
|
||
|
HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS,
|
||
|
THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY
|
||
|
OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE.
|
||
|
IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY.
|
||
|
ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED;
|
||
|
ALL IS POSSIBLE.
|
||
|
|
||
|
-- THE APOCRYPHA OF MUAD'DIB
|
||
|
CHILDREN OF DUNE, BY FRANK HERBERT
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 3.6 seconds.
|
||
|
File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 00:23:35 2019.
|