2249 lines
138 KiB
Plaintext
2249 lines
138 KiB
Plaintext
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/42958/Gau-103396.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103397.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.7
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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 Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.3
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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 Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 78 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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0.1471000000D+05 0.7229535153D-03
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0.2207000000D+04 0.5569055564D-02
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0.5028000000D+03 0.2834429748D-01
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0.1426000000D+03 0.1067956983D+00
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0.4647000000D+02 0.2878097307D+00
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0.1670000000D+02 0.4517054881D+00
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0.6356000000D+01 0.2668829077D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715
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0.1471000000D+05 0.9329717475D-05
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0.5028000000D+03 0.3153039638D-03
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0.1426000000D+03 -0.3125687006D-02
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0.4647000000D+02 -0.1184270573D-01
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0.1670000000D+02 -0.1257376908D+00
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0.6356000000D+01 -0.9650219096D-01
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0.1316000000D+01 0.1094036315D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715
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0.3897000000D+00 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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0.9863000000D-01 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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0.2267000000D+02 0.6483402149D-01
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0.4977000000D+01 0.3405353598D+00
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0.1347000000D+01 0.7346464068D+00
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Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715
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0.3471000000D+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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0.8502000000D-01 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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0.1640000000D+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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0.4640000000D+00 0.1000000000D+01
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Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.074582379967
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0.1279000000D+06 0.2408031561D-03
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0.1917000000D+05 0.1868281399D-02
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0.4363000000D+04 0.9694154040D-02
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0.1236000000D+04 0.3925828587D-01
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0.4036000000D+03 0.1257356400D+00
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0.1457000000D+03 0.2988351996D+00
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0.5681000000D+02 0.4208754485D+00
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0.2323000000D+02 0.2365405891D+00
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0.6644000000D+01 0.2173229091D-01
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Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.074582379967
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0.4363000000D+04 -0.5509651144D-04
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0.1236000000D+04 -0.1827052095D-03
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0.4036000000D+03 -0.3349963673D-02
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0.1457000000D+03 -0.1551112657D-01
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0.5681000000D+02 -0.8105480450D-01
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0.2323000000D+02 -0.6242986825D-01
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0.6644000000D+01 0.5017502668D+00
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0.2575000000D+01 0.6035924775D+00
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Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.074582379967
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0.4363000000D+04 -0.8775576945D-05
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0.1236000000D+04 0.3255402581D-04
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0.1457000000D+03 0.1779675118D-02
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0.5681000000D+02 0.5055938978D-02
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0.2323000000D+02 0.1351339040D-01
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0.6644000000D+01 -0.1324943422D+00
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0.2575000000D+01 -0.4360576759D+00
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0.5371000000D+00 0.1237601371D+01
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Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.074582379967
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0.1938000000D+00 0.1000000000D+01
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Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.074582379967
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0.6080000000D-01 0.1000000000D+01
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Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.074582379967
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0.4176000000D+03 0.5264464995D-02
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0.9833000000D+02 0.3986808520D-01
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0.3104000000D+02 0.1648068774D+00
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0.1119000000D+02 0.3876806852D+00
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0.4249000000D+01 0.4575650195D+00
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0.1624000000D+01 0.1513597742D+00
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Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.074582379967
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0.9833000000D+02 0.1400555738D-03
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0.3104000000D+02 -0.3104349717D-02
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0.1119000000D+02 -0.7983955198D-02
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0.4249000000D+01 -0.4288879095D-01
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0.1624000000D+01 0.1968140533D+00
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0.5322000000D+00 0.8722929134D+00
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Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.074582379967
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0.1620000000D+00 0.1000000000D+01
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Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.074582379967
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0.4660000000D-01 0.1000000000D+01
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Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.074582379967
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0.6000000000D+00 0.1000000000D+01
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Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.074582379967
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0.1960000000D+00 0.1000000000D+01
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There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 24 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 11 symmetry adapted basis functions of B1 symmetry.
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There are 11 symmetry adapted basis functions of B2 symmetry.
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50 basis functions, 124 primitive gaussians, 54 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 Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 50 RedAO= T EigKep= 1.45D-02 NBF= 24 4 11 11
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
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Leave Link 302 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 3.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -558.386819263427
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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) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 4.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1702812.
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IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981
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LenX= 13421305981 LenY= 13421302624
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -558.828197274371
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DIIS: error= 2.91D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -558.828197274371 IErMin= 1 ErrMin= 2.91D-02
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ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-02 BMatP= 8.72D-02
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IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.544 Goal= None Shift= 0.000
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GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.82D-03 MaxDP=4.82D-02 OVMax= 4.67D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -558.857096313278 Delta-E= -0.028899038907 Rises=F Damp=F
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DIIS: error= 6.36D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -558.857096313278 IErMin= 2 ErrMin= 6.36D-03
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ErrMax= 6.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 8.72D-02
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IDIUse=3 WtCom= 9.36D-01 WtEn= 6.36D-02
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Coeff-Com: 0.751D-01 0.925D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.704D-01 0.930D+00
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Gap= 0.529 Goal= None Shift= 0.000
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RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-2.89D-02 OVMax= 2.30D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -558.859427893064 Delta-E= -0.002331579786 Rises=F Damp=F
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DIIS: error= 4.65D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -558.859427893064 IErMin= 3 ErrMin= 4.65D-03
|
|
ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 3.91D-03
|
|
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.65D-02
|
|
Coeff-Com: -0.133D-01 0.336D+00 0.678D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.127D-01 0.320D+00 0.693D+00
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=4.18D-04 MaxDP=8.95D-03 DE=-2.33D-03 OVMax= 1.09D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -558.860242468314 Delta-E= -0.000814575250 Rises=F Damp=F
|
|
DIIS: error= 7.34D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -558.860242468314 IErMin= 4 ErrMin= 7.34D-04
|
|
ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.23D-03
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03
|
|
Coeff-Com: -0.757D-02-0.122D-01 0.107D+00 0.913D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.751D-02-0.122D-01 0.106D+00 0.913D+00
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=8.41D-05 MaxDP=1.27D-03 DE=-8.15D-04 OVMax= 1.38D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -558.860271783851 Delta-E= -0.000029315537 Rises=F Damp=F
|
|
DIIS: error= 1.69D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -558.860271783851 IErMin= 5 ErrMin= 1.69D-04
|
|
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.24D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
|
|
Coeff-Com: 0.143D-02-0.213D-01-0.433D-01-0.464D-01 0.111D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.143D-02-0.213D-01-0.432D-01-0.463D-01 0.111D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=3.25D-05 MaxDP=5.14D-04 DE=-2.93D-05 OVMax= 6.78D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -558.860273897545 Delta-E= -0.000002113694 Rises=F Damp=F
|
|
DIIS: error= 3.45D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -558.860273897545 IErMin= 6 ErrMin= 3.45D-05
|
|
ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.14D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01
|
|
Coeff: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=1.07D-05 MaxDP=1.68D-04 DE=-2.11D-06 OVMax= 2.80D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -558.860274166589 Delta-E= -0.000000269044 Rises=F Damp=F
|
|
DIIS: error= 1.48D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -558.860274166589 IErMin= 7 ErrMin= 1.48D-05
|
|
ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 1.09D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00
|
|
Coeff-Com: 0.127D+01
|
|
Coeff: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00
|
|
Coeff: 0.127D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=3.34D-06 MaxDP=5.47D-05 DE=-2.69D-07 OVMax= 1.08D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -558.860274188302 Delta-E= -0.000000021714 Rises=F Damp=F
|
|
DIIS: error= 2.18D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -558.860274188302 IErMin= 8 ErrMin= 2.18D-06
|
|
ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 6.94D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01
|
|
Coeff-Com: -0.925D-01 0.114D+01
|
|
Coeff: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01
|
|
Coeff: -0.925D-01 0.114D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=6.35D-07 MaxDP=8.82D-06 DE=-2.17D-08 OVMax= 1.73D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -558.860274189064 Delta-E= -0.000000000761 Rises=F Damp=F
|
|
DIIS: error= 2.48D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -558.860274189064 IErMin= 9 ErrMin= 2.48D-07
|
|
ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 3.46D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01
|
|
Coeff-Com: -0.175D-02-0.217D+00 0.121D+01
|
|
Coeff: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01
|
|
Coeff: -0.175D-02-0.217D+00 0.121D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=7.24D-08 MaxDP=6.02D-07 DE=-7.61D-10 OVMax= 1.74D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -558.860274189072 Delta-E= -0.000000000008 Rises=F Damp=F
|
|
DIIS: error= 3.33D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -558.860274189072 IErMin=10 ErrMin= 3.33D-08
|
|
ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 3.84D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02
|
|
Coeff-Com: 0.313D-02 0.190D-01-0.245D+00 0.122D+01
|
|
Coeff: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02
|
|
Coeff: 0.313D-02 0.190D-01-0.245D+00 0.122D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=9.90D-09 MaxDP=1.31D-07 DE=-8.19D-12 OVMax= 1.85D-07
|
|
|
|
SCF Done: E(ROHF) = -558.860274189 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.99D-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= 5.586772559949D+02 PE=-1.430470254179D+03 EE= 2.636470298977D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 9.5
|
|
(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= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.00D-04
|
|
Largest core mixing into a valence orbital is 1.62D-04
|
|
Largest valence mixing into a core orbital is 3.00D-04
|
|
Largest core mixing into a valence orbital is 1.62D-04
|
|
Range of M.O.s used for correlation: 7 50
|
|
NBasis= 50 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37
|
|
Singles contribution to E2= -0.1678147963D-14
|
|
Leave Link 801 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 13421547803
|
|
LASXX= 66939 LTotXX= 66939 LenRXX= 66939
|
|
LTotAB= 74550 MaxLAS= 457380 LenRXY= 457380
|
|
NonZer= 482020 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1966111
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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= 13421547803
|
|
LASXX= 66939 LTotXX= 66939 LenRXX= 457380
|
|
LTotAB= 52853 MaxLAS= 457380 LenRXY= 52853
|
|
NonZer= 482020 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1952025
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.1398519256D-01 E2= -0.4753917783D-01
|
|
alpha-beta T2 = 0.7869555393D-01 E2= -0.2632517520D+00
|
|
beta-beta T2 = 0.1398519256D-01 E2= -0.4753917783D-01
|
|
ANorm= 0.1051981910D+01
|
|
E2 = -0.3583301076D+00 EUMP2 = -0.55921860429670D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.55886027419D+03 E(PMP2)= -0.55921860430D+03
|
|
Leave Link 804 at Thu Apr 4 18:45:09 2019, MaxMem= 13421772800 cpu: 10.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=1639108.
|
|
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= 1275 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)= 0.16928337D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.6661286D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3520117829
|
|
E3= -0.10496604D-01 EROMP3= -0.55922910090D+03
|
|
E4(SDQ)= -0.63921657D-02 ROMP4(SDQ)= -0.55923549307D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.35189837 E(Corr)= -559.21217256
|
|
NORM(A)= 0.10495225D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.3379545D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3543104212
|
|
DE(Corr)= -0.36186603 E(CORR)= -559.22214022 Delta=-9.97D-03
|
|
NORM(A)= 0.10503993D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.4256516D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3615754551
|
|
DE(Corr)= -0.36418845 E(CORR)= -559.22446264 Delta=-2.32D-03
|
|
NORM(A)= 0.10537293D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.4475632D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3768629126
|
|
DE(Corr)= -0.36688568 E(CORR)= -559.22715986 Delta=-2.70D-03
|
|
NORM(A)= 0.10647436D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.0991379D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3727084438
|
|
DE(Corr)= -0.37552342 E(CORR)= -559.23579760 Delta=-8.64D-03
|
|
NORM(A)= 0.10614674D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.1970866D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3737395511
|
|
DE(Corr)= -0.37314084 E(CORR)= -559.23341503 Delta= 2.38D-03
|
|
NORM(A)= 0.10623758D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.7989587D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3737335207
|
|
DE(Corr)= -0.37374100 E(CORR)= -559.23401519 Delta=-6.00D-04
|
|
NORM(A)= 0.10623840D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.1912324D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3737350200
|
|
DE(Corr)= -0.37373689 E(CORR)= -559.23401108 Delta= 4.10D-06
|
|
NORM(A)= 0.10623832D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.1670812D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3737348411
|
|
DE(Corr)= -0.37373305 E(CORR)= -559.23400723 Delta= 3.85D-06
|
|
NORM(A)= 0.10623844D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.0370488D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3737348443
|
|
DE(Corr)= -0.37373482 E(CORR)= -559.23400901 Delta=-1.78D-06
|
|
NORM(A)= 0.10623844D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.4673906D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3737350024
|
|
DE(Corr)= -0.37373470 E(CORR)= -559.23400889 Delta= 1.17D-07
|
|
NORM(A)= 0.10623846D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3224367D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3737349573
|
|
DE(Corr)= -0.37373494 E(CORR)= -559.23400913 Delta=-2.35D-07
|
|
NORM(A)= 0.10623846D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.0193895D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3737349999
|
|
DE(Corr)= -0.37373498 E(CORR)= -559.23400917 Delta=-4.39D-08
|
|
NORM(A)= 0.10623847D+01
|
|
CI/CC converged in 13 iterations to DelEn=-4.39D-08 Conv= 1.00D-07 ErrA1= 6.02D-06 Conv= 1.00D-05
|
|
Largest amplitude= 6.86D-02
|
|
Time for triples= 1290.93 seconds.
|
|
T4(CCSD)= -0.11457155D-01
|
|
T5(CCSD)= 0.93123653D-03
|
|
CCSD(T)= -0.55924453509D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1570.7
|
|
(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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
|
(PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382
|
|
Alpha occ. eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446
|
|
Alpha occ. eigenvalues -- -0.69811 -0.49695 -0.49695
|
|
Alpha virt. eigenvalues -- 0.03317 0.12324 0.12885 0.12885 0.15614
|
|
Alpha virt. eigenvalues -- 0.25901 0.28563 0.28563 0.44258 0.44258
|
|
Alpha virt. eigenvalues -- 0.46407 0.52322 0.52322 0.65555 0.86945
|
|
Alpha virt. eigenvalues -- 0.86945 0.91464 1.23571 1.30542 1.30542
|
|
Alpha virt. eigenvalues -- 1.32318 1.32318 1.37090 1.37149 1.37149
|
|
Alpha virt. eigenvalues -- 1.55798 1.55798 1.68083 1.75411 1.75411
|
|
Alpha virt. eigenvalues -- 2.16653 2.98740 4.82985 4.82985 4.93815
|
|
Alpha virt. eigenvalues -- 4.93815 5.02124
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382
|
|
1 1 F 1S 0.00000 0.99716 -0.00002 0.00011 0.00000
|
|
2 2S 0.00000 0.01518 0.00037 -0.00017 0.00000
|
|
3 3S 0.00006 -0.00510 0.00079 -0.00033 0.00000
|
|
4 4S 0.00024 0.00042 0.00424 -0.00027 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00106 0.00032 -0.00041 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00005 -0.00177 0.00032 -0.00010 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00012 -0.00002 0.00229 -0.00001 0.00000
|
|
14 8D 0 0.00000 -0.00008 0.00005 -0.00027 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 -0.00003 -0.00057 -0.00099 0.00027 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 1.00144 -0.00001 -0.27915 -0.00217 0.00000
|
|
25 2S -0.00496 -0.00026 1.03738 0.00789 0.00000
|
|
26 3S 0.00095 -0.00045 0.03745 -0.00115 0.00000
|
|
27 4S -0.00083 0.00192 -0.01659 0.00072 0.00000
|
|
28 5S 0.00003 -0.00013 0.00060 0.00012 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 1.00002
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ -0.00006 0.00011 -0.00715 0.99878 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00058
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ -0.00002 -0.00049 -0.00196 0.00348 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00213
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00017 -0.00161 0.00342 0.00003 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00068
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00003 0.00032 0.00049 -0.00017 0.00000
|
|
41 10D 0 0.00003 0.00044 0.00108 -0.00076 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00009 0.00078 -0.00186 0.00052 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446
|
|
1 1 F 1S 0.00000 -0.22176 0.06681 0.00000 0.00000
|
|
2 2S 0.00000 0.46917 -0.15846 0.00000 0.00000
|
|
3 3S 0.00000 0.54763 -0.18296 0.00000 0.00000
|
|
4 4S 0.00000 0.06260 -0.00954 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.62590
|
|
6 5PY 0.00006 0.00000 0.00000 0.62590 0.00000
|
|
7 5PZ 0.00000 0.04632 0.16555 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.41846
|
|
9 6PY -0.00003 0.00000 0.00000 0.41846 0.00000
|
|
10 6PZ 0.00000 0.07120 0.10446 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03964
|
|
12 7PY 0.00003 0.00000 0.00000 0.03964 0.00000
|
|
13 7PZ 0.00000 0.00704 -0.00001 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00434 0.00738 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00749
|
|
16 8D-1 0.00001 0.00000 0.00000 0.00749 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 0.02012 0.01512 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02771
|
|
21 9D-1 0.00008 0.00000 0.00000 0.02771 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.01861 0.08021 0.00000 0.00000
|
|
25 2S 0.00000 -0.05901 -0.27980 0.00000 0.00000
|
|
26 3S 0.00000 0.11782 0.50192 0.00000 0.00000
|
|
27 4S 0.00000 0.03456 0.48198 0.00000 0.00000
|
|
28 5S 0.00000 -0.02954 0.00027 0.00000 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.08650
|
|
30 6PY 1.00002 0.00000 0.00000 -0.08650 0.00000
|
|
31 6PZ 0.00000 0.03911 -0.00069 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.20790
|
|
33 7PY -0.00058 0.00000 0.00000 0.20790 0.00000
|
|
34 7PZ 0.00000 -0.07383 0.00623 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.10731
|
|
36 8PY 0.00213 0.00000 0.00000 0.10731 0.00000
|
|
37 8PZ 0.00000 0.02991 0.02707 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00415
|
|
39 9PY -0.00068 0.00000 0.00000 -0.00415 0.00000
|
|
40 9PZ 0.00000 0.00676 0.00199 0.00000 0.00000
|
|
41 10D 0 0.00000 0.02470 0.00398 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03130
|
|
43 10D-1 -0.00048 0.00000 0.00000 -0.03130 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.02319 -0.01614 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00181
|
|
48 11D-1 0.00027 0.00000 0.00000 0.00181 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.69811 -0.49695 -0.49695 0.03317 0.12324
|
|
1 1 F 1S 0.02713 0.00000 0.00000 -0.04403 0.01796
|
|
2 2S -0.08499 0.00000 0.00000 0.10806 -0.03807
|
|
3 3S -0.05417 0.00000 0.00000 0.19861 -0.11622
|
|
4 4S 0.04090 0.00000 0.00000 0.71926 -1.39806
|
|
5 5PX 0.00000 0.00000 -0.26046 0.00000 0.00000
|
|
6 5PY 0.00000 -0.26046 0.00000 0.00000 0.00000
|
|
7 5PZ 0.49172 0.00000 0.00000 0.29243 0.05050
|
|
8 6PX 0.00000 0.00000 -0.18880 0.00000 0.00000
|
|
9 6PY 0.00000 -0.18880 0.00000 0.00000 0.00000
|
|
10 6PZ 0.38465 0.00000 0.00000 0.28983 -0.04442
|
|
11 7PX 0.00000 0.00000 -0.04691 0.00000 0.00000
|
|
12 7PY 0.00000 -0.04691 0.00000 0.00000 0.00000
|
|
13 7PZ 0.03495 0.00000 0.00000 0.28661 -0.84124
|
|
14 8D 0 0.01136 0.00000 0.00000 -0.00225 0.00309
|
|
15 8D+1 0.00000 0.00000 0.00214 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00214 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 0.03906 0.00000 0.00000 0.00475 -0.03661
|
|
20 9D+1 0.00000 0.00000 0.00262 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00262 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S -0.02194 0.00000 0.00000 -0.01665 -0.01864
|
|
25 2S 0.08557 0.00000 0.00000 0.06845 0.08304
|
|
26 3S -0.13221 0.00000 0.00000 -0.09923 -0.10141
|
|
27 4S -0.26296 0.00000 0.00000 -0.32065 -0.57725
|
|
28 5S -0.07388 0.00000 0.00000 -0.47449 2.57195
|
|
29 6PX 0.00000 0.00000 -0.26200 0.00000 0.00000
|
|
30 6PY 0.00000 -0.26200 0.00000 0.00000 0.00000
|
|
31 6PZ 0.16111 0.00000 0.00000 -0.15854 0.02389
|
|
32 7PX 0.00000 0.00000 0.65465 0.00000 0.00000
|
|
33 7PY 0.00000 0.65465 0.00000 0.00000 0.00000
|
|
34 7PZ -0.36837 0.00000 0.00000 0.39001 -0.02217
|
|
35 8PX 0.00000 0.00000 0.45223 0.00000 0.00000
|
|
36 8PY 0.00000 0.45223 0.00000 0.00000 0.00000
|
|
37 8PZ -0.12219 0.00000 0.00000 0.49667 -0.62412
|
|
38 9PX 0.00000 0.00000 0.03309 0.00000 0.00000
|
|
39 9PY 0.00000 0.03309 0.00000 0.00000 0.00000
|
|
40 9PZ 0.01745 0.00000 0.00000 0.76208 -0.20000
|
|
41 10D 0 0.06315 0.00000 0.00000 0.07991 -0.01859
|
|
42 10D+1 0.00000 0.00000 0.01117 0.00000 0.00000
|
|
43 10D-1 0.00000 0.01117 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.02037 0.00000 0.00000 0.04056 0.15066
|
|
47 11D+1 0.00000 0.00000 0.01583 0.00000 0.00000
|
|
48 11D-1 0.00000 0.01583 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.12885 0.12885 0.15614 0.25901 0.28563
|
|
1 1 F 1S 0.00000 0.00000 0.02137 -0.02130 0.00000
|
|
2 2S 0.00000 0.00000 -0.02363 0.03064 0.00000
|
|
3 3S 0.00000 0.00000 -0.21755 0.17010 0.00000
|
|
4 4S 0.00000 0.00000 1.51391 0.26120 0.00000
|
|
5 5PX -0.01787 0.00000 0.00000 0.00000 -0.17470
|
|
6 5PY 0.00000 -0.01787 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.25978 -0.06810 0.00000
|
|
8 6PX 0.00686 0.00000 0.00000 0.00000 -0.34612
|
|
9 6PY 0.00000 0.00686 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.17856 -0.11102 0.00000
|
|
11 7PX -0.23598 0.00000 0.00000 0.00000 1.54872
|
|
12 7PY 0.00000 -0.23598 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.37053 1.61347 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00083 -0.01706 0.00000
|
|
15 8D+1 -0.00220 0.00000 0.00000 0.00000 -0.00836
|
|
16 8D-1 0.00000 -0.00220 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 0.03654 0.04602 0.00000
|
|
20 9D+1 -0.00253 0.00000 0.00000 0.00000 0.02147
|
|
21 9D-1 0.00000 -0.00253 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.01120 -0.00819 0.00000
|
|
25 2S 0.00000 0.00000 -0.01051 0.10330 0.00000
|
|
26 3S 0.00000 0.00000 0.11921 0.05099 0.00000
|
|
27 4S 0.00000 0.00000 -0.08582 -1.12272 0.00000
|
|
28 5S 0.00000 0.00000 -1.03718 -0.02769 0.00000
|
|
29 6PX 0.06213 0.00000 0.00000 0.00000 0.00059
|
|
30 6PY 0.00000 0.06213 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.14767 -0.01731 0.00000
|
|
32 7PX -0.13589 0.00000 0.00000 0.00000 0.01433
|
|
33 7PY 0.00000 -0.13589 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.36831 0.03245 0.00000
|
|
35 8PX -0.43842 0.00000 0.00000 0.00000 -0.20260
|
|
36 8PY 0.00000 -0.43842 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.32749 0.44558 0.00000
|
|
38 9PX 1.33499 0.00000 0.00000 0.00000 -0.67774
|
|
39 9PY 0.00000 1.33499 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 1.53003 -0.48797 0.00000
|
|
41 10D 0 0.00000 0.00000 -0.04152 -0.06660 0.00000
|
|
42 10D+1 0.01832 0.00000 0.00000 0.00000 -0.04734
|
|
43 10D-1 0.00000 0.01832 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 -0.23128 -0.09456 0.00000
|
|
47 11D+1 -0.01234 0.00000 0.00000 0.00000 0.06231
|
|
48 11D-1 0.00000 -0.01234 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.28563 0.44258 0.44258 0.46407 0.52322
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.06562 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.07135 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.90065 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 5.26644 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.17470 0.00000 0.00000 0.00000 0.11319
|
|
7 5PZ 0.00000 0.00000 0.00000 0.09053 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY -0.34612 0.00000 0.00000 0.00000 0.17731
|
|
10 6PZ 0.00000 0.00000 0.00000 0.43586 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 1.54872 0.00000 0.00000 0.00000 0.60596
|
|
13 7PZ 0.00000 0.00000 0.00000 1.69159 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.02291 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.00836 0.00000 0.00000 0.00000 -0.02117
|
|
17 8D+2 0.00000 0.00000 0.00401 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00401 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.08183 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.02147 0.00000 0.00000 0.00000 0.00735
|
|
22 9D+2 0.00000 0.00000 0.02853 0.00000 0.00000
|
|
23 9D-2 0.00000 0.02853 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00777 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.09959 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.04457 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -1.06409 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -3.19754 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY 0.00059 0.00000 0.00000 0.00000 0.02461
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.05120 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.01433 0.00000 0.00000 0.00000 -0.08227
|
|
34 7PZ 0.00000 0.00000 0.00000 0.10823 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY -0.20260 0.00000 0.00000 0.00000 -0.01808
|
|
37 8PZ 0.00000 0.00000 0.00000 1.41960 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY -0.67774 0.00000 0.00000 0.00000 -0.41456
|
|
40 9PZ 0.00000 0.00000 0.00000 1.12733 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 -0.00686 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.04734 0.00000 0.00000 0.00000 0.17753
|
|
44 10D+2 0.00000 0.00000 0.14332 0.00000 0.00000
|
|
45 10D-2 0.00000 0.14332 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.33412 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.06231 0.00000 0.00000 0.00000 1.05623
|
|
49 11D+2 0.00000 0.00000 0.90227 0.00000 0.00000
|
|
50 11D-2 0.00000 0.90227 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.52322 0.65555 0.86945 0.86945 0.91464
|
|
1 1 F 1S 0.00000 0.04572 0.00000 0.00000 -0.01868
|
|
2 2S 0.00000 -0.05265 0.00000 0.00000 -0.08467
|
|
3 3S 0.00000 -0.70243 0.00000 0.00000 0.69113
|
|
4 4S 0.00000 -1.05688 0.00000 0.00000 2.50569
|
|
5 5PX 0.11319 0.00000 -0.05309 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.05309 0.00000
|
|
7 5PZ 0.00000 -0.23102 0.00000 0.00000 -0.02314
|
|
8 6PX 0.17731 0.00000 -0.11980 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.11980 0.00000
|
|
10 6PZ 0.00000 -0.60891 0.00000 0.00000 0.67666
|
|
11 7PX 0.60596 0.00000 -0.10995 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.10995 0.00000
|
|
13 7PZ 0.00000 0.29996 0.00000 0.00000 0.87586
|
|
14 8D 0 0.00000 0.00421 0.00000 0.00000 -0.00583
|
|
15 8D+1 -0.02117 0.00000 0.01181 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.01181 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 0.02376 0.00000 0.00000 0.27702
|
|
20 9D+1 0.00735 0.00000 -0.05476 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.05476 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.01678 0.00000 0.00000 -0.04477
|
|
25 2S 0.00000 -0.02738 0.00000 0.00000 0.00390
|
|
26 3S 0.00000 0.16882 0.00000 0.00000 -0.56838
|
|
27 4S 0.00000 -0.15466 0.00000 0.00000 -0.00152
|
|
28 5S 0.00000 0.97554 0.00000 0.00000 -2.11874
|
|
29 6PX 0.02461 0.00000 0.29706 0.00000 0.00000
|
|
30 6PY 0.00000 0.00000 0.00000 0.29706 0.00000
|
|
31 6PZ 0.00000 0.14128 0.00000 0.00000 0.23704
|
|
32 7PX -0.08227 0.00000 -1.26426 0.00000 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 -1.26426 0.00000
|
|
34 7PZ 0.00000 -0.45148 0.00000 0.00000 -1.07316
|
|
35 8PX -0.01808 0.00000 1.65405 0.00000 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 1.65405 0.00000
|
|
37 8PZ 0.00000 -0.35508 0.00000 0.00000 2.81371
|
|
38 9PX -0.41456 0.00000 -0.55581 0.00000 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 -0.55581 0.00000
|
|
40 9PZ 0.00000 -0.64080 0.00000 0.00000 -0.01365
|
|
41 10D 0 0.00000 0.08867 0.00000 0.00000 -0.07522
|
|
42 10D+1 0.17753 0.00000 -0.02210 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 -0.02210 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 1.37089 0.00000 0.00000 -0.84679
|
|
47 11D+1 1.05623 0.00000 -0.14466 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 -0.14466 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.23571 1.30542 1.30542 1.32318 1.32318
|
|
1 1 F 1S 0.01441 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06391 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.63240 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -2.96812 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.06821 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.06821 0.00000 0.00000
|
|
7 5PZ -0.13112 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.26510 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.26510 0.00000 0.00000
|
|
10 6PZ -0.58203 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.51283 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.51283 0.00000 0.00000
|
|
13 7PZ -1.29504 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.00712 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00712 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.01298
|
|
18 8D-2 0.00000 0.00000 0.00000 0.01298 0.00000
|
|
19 9D 0 -0.57976 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.56876 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.56876 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.61078
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.61078 0.00000
|
|
24 2 Cl 1S -0.09434 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.44814 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -1.83087 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 3.69091 0.00000 0.00000 0.00000 0.00000
|
|
28 5S 1.14758 0.00000 0.00000 0.00000 0.00000
|
|
29 6PX 0.00000 0.00767 0.00000 0.00000 0.00000
|
|
30 6PY 0.00000 0.00000 0.00767 0.00000 0.00000
|
|
31 6PZ -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00935 0.00000 0.00000 0.00000
|
|
33 7PY 0.00000 0.00000 0.00935 0.00000 0.00000
|
|
34 7PZ 0.08185 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 -0.34549 0.00000 0.00000 0.00000
|
|
36 8PY 0.00000 0.00000 -0.34549 0.00000 0.00000
|
|
37 8PZ -1.91310 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 -0.21781 0.00000 0.00000 0.00000
|
|
39 9PY 0.00000 0.00000 -0.21781 0.00000 0.00000
|
|
40 9PZ -0.40779 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 -0.51043 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 -1.05966 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 -1.05966 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.96298
|
|
45 10D-2 0.00000 0.00000 0.00000 0.96298 0.00000
|
|
46 11D 0 1.22727 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 1.25019 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 1.25019 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.52837
|
|
50 11D-2 0.00000 0.00000 0.00000 -0.52837 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.37090 1.37149 1.37149 1.55798 1.55798
|
|
1 1 F 1S 0.03952 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.13077 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.16054 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -1.34874 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.47148 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.47148
|
|
7 5PZ -0.16241 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.63724 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.63724
|
|
10 6PZ -0.55635 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.46307 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.46307
|
|
13 7PZ -0.71083 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.03548 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.01198 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01198
|
|
17 8D+2 0.00000 -0.01925 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.01925 0.00000 0.00000
|
|
19 9D 0 -0.04081 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.89186 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.89186
|
|
22 9D+2 0.00000 0.83191 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.83191 0.00000 0.00000
|
|
24 2 Cl 1S -0.08278 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.34712 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -1.54996 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 2.78042 0.00000 0.00000 0.00000 0.00000
|
|
28 5S 0.18306 0.00000 0.00000 0.00000 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.01987 0.00000
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.01987
|
|
31 6PZ -0.06298 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.05727 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.05727
|
|
34 7PZ 0.34085 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.20964 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.20964
|
|
37 8PZ -1.37905 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.11058 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.11058
|
|
40 9PZ 0.10136 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.98172 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.54251 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.54251
|
|
44 10D+2 0.00000 0.77466 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.77466 0.00000 0.00000
|
|
46 11D 0 -0.21524 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 -0.08777 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.08777
|
|
49 11D+2 0.00000 -0.71168 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 -0.71168 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.68083 1.75411 1.75411 2.16653 2.98740
|
|
1 1 F 1S -0.01206 0.00000 0.00000 -0.03870 -0.00352
|
|
2 2S 0.00104 0.00000 0.00000 0.92901 -1.77381
|
|
3 3S 0.60524 0.00000 0.00000 -1.32363 2.97687
|
|
4 4S 1.54720 0.00000 0.00000 2.89361 0.77607
|
|
5 5PX 0.00000 0.00000 -0.81976 0.00000 0.00000
|
|
6 5PY 0.00000 -0.81976 0.00000 0.00000 0.00000
|
|
7 5PZ -0.58761 0.00000 0.00000 -0.65784 -0.51508
|
|
8 6PX 0.00000 0.00000 1.26476 0.00000 0.00000
|
|
9 6PY 0.00000 1.26476 0.00000 0.00000 0.00000
|
|
10 6PZ 1.20096 0.00000 0.00000 1.53298 1.89665
|
|
11 7PX 0.00000 0.00000 -0.37661 0.00000 0.00000
|
|
12 7PY 0.00000 -0.37661 0.00000 0.00000 0.00000
|
|
13 7PZ 0.01096 0.00000 0.00000 0.66215 0.30449
|
|
14 8D 0 0.02464 0.00000 0.00000 -0.01064 0.02533
|
|
15 8D+1 0.00000 0.00000 -0.00962 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.00962 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 -0.76318 0.00000 0.00000 0.90811 0.76940
|
|
20 9D+1 0.00000 0.00000 0.58570 0.00000 0.00000
|
|
21 9D-1 0.00000 0.58570 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.04457 0.00000 0.00000 -0.00839 0.01225
|
|
25 2S 0.20047 0.00000 0.00000 0.10594 0.29607
|
|
26 3S 0.86240 0.00000 0.00000 0.01563 0.54992
|
|
27 4S -1.26177 0.00000 0.00000 -1.32586 -2.28558
|
|
28 5S -0.90066 0.00000 0.00000 -1.28489 -0.29348
|
|
29 6PX 0.00000 0.00000 0.01255 0.00000 0.00000
|
|
30 6PY 0.00000 0.01255 0.00000 0.00000 0.00000
|
|
31 6PZ 0.09589 0.00000 0.00000 -0.11169 -0.13777
|
|
32 7PX 0.00000 0.00000 -0.00249 0.00000 0.00000
|
|
33 7PY 0.00000 -0.00249 0.00000 0.00000 0.00000
|
|
34 7PZ -0.55233 0.00000 0.00000 0.60189 0.60408
|
|
35 8PX 0.00000 0.00000 -0.37575 0.00000 0.00000
|
|
36 8PY 0.00000 -0.37575 0.00000 0.00000 0.00000
|
|
37 8PZ 1.51211 0.00000 0.00000 0.85955 1.62504
|
|
38 9PX 0.00000 0.00000 0.21215 0.00000 0.00000
|
|
39 9PY 0.00000 0.21215 0.00000 0.00000 0.00000
|
|
40 9PZ 0.31565 0.00000 0.00000 0.48339 -0.09716
|
|
41 10D 0 0.58873 0.00000 0.00000 -0.48963 -0.69203
|
|
42 10D+1 0.00000 0.00000 0.45535 0.00000 0.00000
|
|
43 10D-1 0.00000 0.45535 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -1.10645 0.00000 0.00000 -0.04327 -0.58704
|
|
47 11D+1 0.00000 0.00000 0.15292 0.00000 0.00000
|
|
48 11D-1 0.00000 0.15292 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 4.82985 4.82985 4.93815 4.93815 5.02124
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00584
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.15413
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.23188
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.06608
|
|
5 5PX 0.00000 0.00000 0.00000 0.02249 0.00000
|
|
6 5PY 0.00000 0.00000 0.02249 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.13244
|
|
8 6PX 0.00000 0.00000 0.00000 -0.10601 0.00000
|
|
9 6PY 0.00000 0.00000 -0.10601 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.57205
|
|
11 7PX 0.00000 0.00000 0.00000 -0.15691 0.00000
|
|
12 7PY 0.00000 0.00000 -0.15691 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46794
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.22918
|
|
15 8D+1 0.00000 0.00000 0.00000 1.20280 0.00000
|
|
16 8D-1 0.00000 0.00000 1.20280 0.00000 0.00000
|
|
17 8D+2 0.00000 1.17357 0.00000 0.00000 0.00000
|
|
18 8D-2 1.17357 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.98702
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.76535 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.76535 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.60545 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.60545 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00126
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.05958
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 -0.03848
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.89177
|
|
28 5S 0.00000 0.00000 0.00000 0.00000 0.47858
|
|
29 6PX 0.00000 0.00000 0.00000 -0.00741 0.00000
|
|
30 6PY 0.00000 0.00000 -0.00741 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.03727
|
|
32 7PX 0.00000 0.00000 0.00000 0.02218 0.00000
|
|
33 7PY 0.00000 0.00000 0.02218 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 -0.31362
|
|
35 8PX 0.00000 0.00000 0.00000 0.20954 0.00000
|
|
36 8PY 0.00000 0.00000 0.20954 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 -0.55702
|
|
38 9PX 0.00000 0.00000 0.00000 0.02919 0.00000
|
|
39 9PY 0.00000 0.00000 0.02919 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 -0.09665
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.16497
|
|
42 10D+1 0.00000 0.00000 0.00000 -0.05557 0.00000
|
|
43 10D-1 0.00000 0.00000 -0.05557 0.00000 0.00000
|
|
44 10D+2 0.00000 -0.01427 0.00000 0.00000 0.00000
|
|
45 10D-2 -0.01427 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.12455
|
|
47 11D+1 0.00000 0.00000 0.00000 -0.20682 0.00000
|
|
48 11D-1 0.00000 0.00000 -0.20682 0.00000 0.00000
|
|
49 11D+2 0.00000 0.08127 0.00000 0.00000 0.00000
|
|
50 11D-2 0.08127 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.04870
|
|
2 2S -0.10179 0.25268
|
|
3 3S -0.14023 0.29045 0.33634
|
|
4 4S -0.01299 0.02741 0.03381 0.00570
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.45959
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.01518 -0.04628 -0.03156 0.02143 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.31109
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00015 -0.01587 -0.00095 0.01919 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03703
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00063 0.00034 0.00197 0.00188 0.00000
|
|
14 8D 0 -0.00024 -0.00010 0.00041 0.00067 0.00000
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00413
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16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 -0.00296 0.00371 0.00614 0.00271 0.00000
|
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01666
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00063 -0.00222 -0.00345 -0.00144 0.00000
|
|
25 2S -0.00357 0.00975 0.01506 0.00687 0.00000
|
|
26 3S 0.00337 -0.01301 -0.02012 -0.00266 0.00000
|
|
27 4S 0.01932 -0.03778 -0.05503 -0.01326 0.00000
|
|
28 5S 0.00444 -0.00762 -0.01222 -0.00487 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.01416
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ -0.00413 0.00460 0.01248 0.00874 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.04039
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00631 -0.00432 -0.02162 -0.01976 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.05063
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ -0.00975 0.02011 0.01806 -0.00337 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.01121
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ -0.00058 0.00138 0.00239 0.00112 0.00000
|
|
41 10D 0 -0.00305 0.00560 0.00937 0.00410 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02250
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00429 -0.00658 -0.00865 -0.00214 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00299
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.45959
|
|
7 5PZ 0.00000 0.27134
|
|
8 6PX 0.00000 0.00000 0.21075
|
|
9 6PY 0.31109 0.00000 0.00000 0.21075
|
|
10 6PZ 0.00000 0.20973 0.00000 0.00000 0.16394
|
|
11 7PX 0.00000 0.00000 0.02544 0.00000 0.00000
|
|
12 7PY 0.03703 0.00000 0.00000 0.02544 0.00000
|
|
13 7PZ 0.00000 0.01751 0.00000 0.00000 0.01394
|
|
14 8D 0 0.00000 0.00701 0.00000 0.00000 0.00545
|
|
15 8D+1 0.00000 0.00000 0.00273 0.00000 0.00000
|
|
16 8D-1 0.00413 0.00000 0.00000 0.00273 0.00000
|
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.02264 0.00000 0.00000 0.01804
|
|
20 9D+1 0.00000 0.00000 0.01110 0.00000 0.00000
|
|
21 9D-1 0.01666 0.00000 0.00000 0.01110 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00327 0.00000 0.00000 0.00123
|
|
25 2S 0.00000 -0.00665 0.00000 0.00000 -0.00018
|
|
26 3S 0.00000 0.02355 0.00000 0.00000 0.00998
|
|
27 4S 0.00000 -0.04791 0.00000 0.00000 -0.04834
|
|
28 5S 0.00000 -0.03765 0.00000 0.00000 -0.03049
|
|
29 6PX 0.00000 0.00000 0.01324 0.00000 0.00000
|
|
30 6PY 0.01416 0.00000 0.00000 0.01324 0.00000
|
|
31 6PZ 0.00000 0.08051 0.00000 0.00000 0.06458
|
|
32 7PX 0.00000 0.00000 -0.03660 0.00000 0.00000
|
|
33 7PY -0.04039 0.00000 0.00000 -0.03660 0.00000
|
|
34 7PZ 0.00000 -0.18352 0.00000 0.00000 -0.14630
|
|
35 8PX 0.00000 0.00000 -0.04048 0.00000 0.00000
|
|
36 8PY -0.05063 0.00000 0.00000 -0.04048 0.00000
|
|
37 8PZ 0.00000 -0.05421 0.00000 0.00000 -0.04204
|
|
38 9PX 0.00000 0.00000 -0.00798 0.00000 0.00000
|
|
39 9PY -0.01121 0.00000 0.00000 -0.00798 0.00000
|
|
40 9PZ 0.00000 0.00922 0.00000 0.00000 0.00740
|
|
41 10D 0 0.00000 0.03286 0.00000 0.00000 0.02646
|
|
42 10D+1 0.00000 0.00000 -0.01521 0.00000 0.00000
|
|
43 10D-1 -0.02250 0.00000 0.00000 -0.01521 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.01376 0.00000 0.00000 -0.01117
|
|
47 11D+1 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
48 11D-1 -0.00299 0.00000 0.00000 -0.00223 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00377
|
|
12 7PY 0.00000 0.00377
|
|
13 7PZ 0.00000 0.00000 0.00128
|
|
14 8D 0 0.00000 0.00000 0.00043 0.00020
|
|
15 8D+1 0.00020 0.00000 0.00000 0.00000 0.00006
|
|
16 8D-1 0.00000 0.00020 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 0.00150 0.00064 0.00000
|
|
20 9D+1 0.00098 0.00000 0.00000 0.00000 0.00021
|
|
21 9D-1 0.00000 0.00098 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 -0.00115 0.00042 0.00000
|
|
25 2S 0.00000 0.00000 0.00496 -0.00130 0.00000
|
|
26 3S 0.00000 0.00000 -0.00371 0.00271 0.00000
|
|
27 4S 0.00000 0.00000 -0.00899 0.00072 0.00000
|
|
28 5S 0.00000 0.00000 -0.00279 -0.00097 0.00000
|
|
29 6PX 0.00889 0.00000 0.00000 0.00000 -0.00120
|
|
30 6PY 0.00000 0.00889 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00588 0.00173 0.00000
|
|
32 7PX -0.02247 0.00000 0.00000 0.00000 0.00296
|
|
33 7PY 0.00000 -0.02247 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.01340 -0.00446 0.00000
|
|
35 8PX -0.01696 0.00000 0.00000 0.00000 0.00177
|
|
36 8PY 0.00000 -0.01696 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.00405 -0.00106 0.00000
|
|
38 9PX -0.00172 0.00000 0.00000 0.00000 0.00004
|
|
39 9PY 0.00000 -0.00172 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00066 0.00024 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00238 0.00085 0.00000
|
|
42 10D+1 -0.00176 0.00000 0.00000 0.00000 -0.00021
|
|
43 10D-1 0.00000 -0.00176 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 -0.00088 -0.00045 0.00000
|
|
47 11D+1 -0.00067 0.00000 0.00000 0.00000 0.00005
|
|
48 11D-1 0.00000 -0.00067 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00006
|
|
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 0.00216
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
21 9D-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 0.00097 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00310 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00476 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00227 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00348 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00300
|
|
30 6PY -0.00120 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00735 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00748
|
|
33 7PY 0.00296 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 -0.01578 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00416
|
|
36 8PY 0.00177 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 -0.00376 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
39 9PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00085 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00302 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
43 10D-1 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00150 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
48 11D-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00077
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 1.08807
|
|
25 2S 0.00000 0.00000 0.00000 -0.31998 1.16533
|
|
26 3S 0.00000 0.00000 0.00000 0.03586 -0.11987
|
|
27 4S 0.00000 0.00000 0.00000 0.04888 -0.17661
|
|
28 5S 0.00000 0.00000 0.00000 0.00095 -0.00403
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY -0.00300 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00310 0.01214
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.00748 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00772 -0.03091
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.00416 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00462 -0.01625
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 -0.00021 0.00105
|
|
41 10D 0 0.00000 0.00000 0.00000 -0.00088 0.00395
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.00084 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00085 0.00222
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.28469
|
|
27 4S 0.28013 0.30293
|
|
28 5S 0.00644 0.01852 0.00633
|
|
29 6PX 0.00000 0.00000 0.00000 1.07616
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 1.07616
|
|
31 6PZ -0.01845 -0.04051 -0.01294 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.19008 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.19008
|
|
34 7PZ 0.04305 0.09735 0.02940 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.12564 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12564
|
|
37 8PZ 0.03339 0.04615 0.00815 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.00899 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00899
|
|
40 9PZ -0.00049 -0.00340 -0.00149 0.00000 0.00000
|
|
41 10D 0 -0.00340 -0.01385 -0.00539 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 -0.00070 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00821 -0.00319 0.00218 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 -0.00403 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00403
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 1.02511
|
|
32 7PX 0.00000 0.47179
|
|
33 7PY 0.00000 0.00000 0.47179
|
|
34 7PZ -0.05876 0.00000 0.00000 0.14120
|
|
35 8PX 0.00000 0.31836 0.00000 0.00000 0.21603
|
|
36 8PY 0.00000 0.00000 0.31836 0.00000 0.00000
|
|
37 8PZ -0.01853 0.00000 0.00000 0.04296 0.00000
|
|
38 9PX 0.00000 0.02080 0.00000 0.00000 0.01452
|
|
39 9PY 0.00000 0.00000 0.02080 0.00000 0.00000
|
|
40 9PZ 0.00290 0.00000 0.00000 -0.00691 0.00000
|
|
41 10D 0 0.01037 0.00000 0.00000 -0.02506 0.00000
|
|
42 10D+1 0.00000 0.00081 0.00000 0.00000 0.00169
|
|
43 10D-1 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00365 0.00000 0.00000 0.00912 0.00000
|
|
47 11D+1 0.00000 0.01074 0.00000 0.00000 0.00735
|
|
48 11D-1 0.00000 0.00000 0.01074 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.21603
|
|
37 8PZ 0.00000 0.01657
|
|
38 9PX 0.00000 0.00000 0.00111
|
|
39 9PY 0.01452 0.00000 0.00000 0.00111
|
|
40 9PZ 0.00000 -0.00187 0.00000 0.00000 0.00035
|
|
41 10D 0 0.00000 -0.00687 0.00000 0.00000 0.00128
|
|
42 10D+1 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
43 10D-1 0.00169 0.00000 0.00000 0.00050 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00135 0.00000 0.00000 -0.00055
|
|
47 11D+1 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
48 11D-1 0.00735 0.00000 0.00000 0.00052 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.00462
|
|
42 10D+1 0.00000 0.00110
|
|
43 10D-1 0.00000 0.00000 0.00110
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00193 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00012 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00122
|
|
47 11D+1 0.00000 0.00025
|
|
48 11D-1 0.00000 0.00000 0.00025
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.04870
|
|
2 2S -0.10179 0.25268
|
|
3 3S -0.14023 0.29045 0.33634
|
|
4 4S -0.01299 0.02741 0.03381 0.00570
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.45959
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.01518 -0.04628 -0.03156 0.02143 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.31109
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00015 -0.01587 -0.00095 0.01919 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03703
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00063 0.00034 0.00197 0.00188 0.00000
|
|
14 8D 0 -0.00024 -0.00010 0.00041 0.00067 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00413
|
|
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 -0.00296 0.00371 0.00614 0.00271 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01666
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00063 -0.00222 -0.00345 -0.00144 0.00000
|
|
25 2S -0.00357 0.00975 0.01506 0.00687 0.00000
|
|
26 3S 0.00337 -0.01301 -0.02012 -0.00266 0.00000
|
|
27 4S 0.01932 -0.03778 -0.05503 -0.01326 0.00000
|
|
28 5S 0.00444 -0.00762 -0.01222 -0.00487 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.01416
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ -0.00413 0.00460 0.01248 0.00874 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.04039
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00631 -0.00432 -0.02162 -0.01976 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.05063
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ -0.00975 0.02011 0.01806 -0.00337 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.01121
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ -0.00058 0.00138 0.00239 0.00112 0.00000
|
|
41 10D 0 -0.00305 0.00560 0.00937 0.00410 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02250
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00429 -0.00658 -0.00865 -0.00214 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00299
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.45959
|
|
7 5PZ 0.00000 0.27134
|
|
8 6PX 0.00000 0.00000 0.21075
|
|
9 6PY 0.31109 0.00000 0.00000 0.21075
|
|
10 6PZ 0.00000 0.20973 0.00000 0.00000 0.16394
|
|
11 7PX 0.00000 0.00000 0.02544 0.00000 0.00000
|
|
12 7PY 0.03703 0.00000 0.00000 0.02544 0.00000
|
|
13 7PZ 0.00000 0.01751 0.00000 0.00000 0.01394
|
|
14 8D 0 0.00000 0.00701 0.00000 0.00000 0.00545
|
|
15 8D+1 0.00000 0.00000 0.00273 0.00000 0.00000
|
|
16 8D-1 0.00413 0.00000 0.00000 0.00273 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 0.02264 0.00000 0.00000 0.01804
|
|
20 9D+1 0.00000 0.00000 0.01110 0.00000 0.00000
|
|
21 9D-1 0.01666 0.00000 0.00000 0.01110 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00327 0.00000 0.00000 0.00123
|
|
25 2S 0.00000 -0.00665 0.00000 0.00000 -0.00018
|
|
26 3S 0.00000 0.02355 0.00000 0.00000 0.00998
|
|
27 4S 0.00000 -0.04791 0.00000 0.00000 -0.04834
|
|
28 5S 0.00000 -0.03765 0.00000 0.00000 -0.03049
|
|
29 6PX 0.00000 0.00000 0.01324 0.00000 0.00000
|
|
30 6PY 0.01416 0.00000 0.00000 0.01324 0.00000
|
|
31 6PZ 0.00000 0.08051 0.00000 0.00000 0.06458
|
|
32 7PX 0.00000 0.00000 -0.03660 0.00000 0.00000
|
|
33 7PY -0.04039 0.00000 0.00000 -0.03660 0.00000
|
|
34 7PZ 0.00000 -0.18352 0.00000 0.00000 -0.14630
|
|
35 8PX 0.00000 0.00000 -0.04048 0.00000 0.00000
|
|
36 8PY -0.05063 0.00000 0.00000 -0.04048 0.00000
|
|
37 8PZ 0.00000 -0.05421 0.00000 0.00000 -0.04204
|
|
38 9PX 0.00000 0.00000 -0.00798 0.00000 0.00000
|
|
39 9PY -0.01121 0.00000 0.00000 -0.00798 0.00000
|
|
40 9PZ 0.00000 0.00922 0.00000 0.00000 0.00740
|
|
41 10D 0 0.00000 0.03286 0.00000 0.00000 0.02646
|
|
42 10D+1 0.00000 0.00000 -0.01521 0.00000 0.00000
|
|
43 10D-1 -0.02250 0.00000 0.00000 -0.01521 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.01376 0.00000 0.00000 -0.01117
|
|
47 11D+1 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
48 11D-1 -0.00299 0.00000 0.00000 -0.00223 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00377
|
|
12 7PY 0.00000 0.00377
|
|
13 7PZ 0.00000 0.00000 0.00128
|
|
14 8D 0 0.00000 0.00000 0.00043 0.00020
|
|
15 8D+1 0.00020 0.00000 0.00000 0.00000 0.00006
|
|
16 8D-1 0.00000 0.00020 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 0.00150 0.00064 0.00000
|
|
20 9D+1 0.00098 0.00000 0.00000 0.00000 0.00021
|
|
21 9D-1 0.00000 0.00098 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 -0.00115 0.00042 0.00000
|
|
25 2S 0.00000 0.00000 0.00496 -0.00130 0.00000
|
|
26 3S 0.00000 0.00000 -0.00371 0.00271 0.00000
|
|
27 4S 0.00000 0.00000 -0.00899 0.00072 0.00000
|
|
28 5S 0.00000 0.00000 -0.00279 -0.00097 0.00000
|
|
29 6PX 0.00889 0.00000 0.00000 0.00000 -0.00120
|
|
30 6PY 0.00000 0.00889 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00588 0.00173 0.00000
|
|
32 7PX -0.02247 0.00000 0.00000 0.00000 0.00296
|
|
33 7PY 0.00000 -0.02247 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.01340 -0.00446 0.00000
|
|
35 8PX -0.01696 0.00000 0.00000 0.00000 0.00177
|
|
36 8PY 0.00000 -0.01696 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.00405 -0.00106 0.00000
|
|
38 9PX -0.00172 0.00000 0.00000 0.00000 0.00004
|
|
39 9PY 0.00000 -0.00172 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00066 0.00024 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00238 0.00085 0.00000
|
|
42 10D+1 -0.00176 0.00000 0.00000 0.00000 -0.00021
|
|
43 10D-1 0.00000 -0.00176 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 -0.00088 -0.00045 0.00000
|
|
47 11D+1 -0.00067 0.00000 0.00000 0.00000 0.00005
|
|
48 11D-1 0.00000 -0.00067 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00006
|
|
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 0.00216
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
21 9D-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 0.00097 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00310 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00476 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00227 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00348 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00300
|
|
30 6PY -0.00120 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00735 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00748
|
|
33 7PY 0.00296 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 -0.01578 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00416
|
|
36 8PY 0.00177 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 -0.00376 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
39 9PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00085 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00302 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
43 10D-1 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00150 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
48 11D-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00077
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 1.08807
|
|
25 2S 0.00000 0.00000 0.00000 -0.31998 1.16533
|
|
26 3S 0.00000 0.00000 0.00000 0.03586 -0.11987
|
|
27 4S 0.00000 0.00000 0.00000 0.04888 -0.17661
|
|
28 5S 0.00000 0.00000 0.00000 0.00095 -0.00403
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY -0.00300 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00310 0.01214
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.00748 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00772 -0.03091
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.00416 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00462 -0.01625
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 -0.00021 0.00105
|
|
41 10D 0 0.00000 0.00000 0.00000 -0.00088 0.00395
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.00084 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00085 0.00222
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.28469
|
|
27 4S 0.28013 0.30293
|
|
28 5S 0.00644 0.01852 0.00633
|
|
29 6PX 0.00000 0.00000 0.00000 1.07616
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 1.07616
|
|
31 6PZ -0.01845 -0.04051 -0.01294 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.19008 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.19008
|
|
34 7PZ 0.04305 0.09735 0.02940 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.12564 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12564
|
|
37 8PZ 0.03339 0.04615 0.00815 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.00899 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00899
|
|
40 9PZ -0.00049 -0.00340 -0.00149 0.00000 0.00000
|
|
41 10D 0 -0.00340 -0.01385 -0.00539 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 -0.00070 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00821 -0.00319 0.00218 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 -0.00403 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00403
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 1.02511
|
|
32 7PX 0.00000 0.47179
|
|
33 7PY 0.00000 0.00000 0.47179
|
|
34 7PZ -0.05876 0.00000 0.00000 0.14120
|
|
35 8PX 0.00000 0.31836 0.00000 0.00000 0.21603
|
|
36 8PY 0.00000 0.00000 0.31836 0.00000 0.00000
|
|
37 8PZ -0.01853 0.00000 0.00000 0.04296 0.00000
|
|
38 9PX 0.00000 0.02080 0.00000 0.00000 0.01452
|
|
39 9PY 0.00000 0.00000 0.02080 0.00000 0.00000
|
|
40 9PZ 0.00290 0.00000 0.00000 -0.00691 0.00000
|
|
41 10D 0 0.01037 0.00000 0.00000 -0.02506 0.00000
|
|
42 10D+1 0.00000 0.00081 0.00000 0.00000 0.00169
|
|
43 10D-1 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00365 0.00000 0.00000 0.00912 0.00000
|
|
47 11D+1 0.00000 0.01074 0.00000 0.00000 0.00735
|
|
48 11D-1 0.00000 0.00000 0.01074 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.21603
|
|
37 8PZ 0.00000 0.01657
|
|
38 9PX 0.00000 0.00000 0.00111
|
|
39 9PY 0.01452 0.00000 0.00000 0.00111
|
|
40 9PZ 0.00000 -0.00187 0.00000 0.00000 0.00035
|
|
41 10D 0 0.00000 -0.00687 0.00000 0.00000 0.00128
|
|
42 10D+1 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
43 10D-1 0.00169 0.00000 0.00000 0.00050 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00135 0.00000 0.00000 -0.00055
|
|
47 11D+1 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
48 11D-1 0.00735 0.00000 0.00000 0.00052 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.00462
|
|
42 10D+1 0.00000 0.00110
|
|
43 10D-1 0.00000 0.00000 0.00110
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00193 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00012 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00122
|
|
47 11D+1 0.00000 0.00025
|
|
48 11D-1 0.00000 0.00000 0.00025
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.09741
|
|
2 2S -0.04711 0.50536
|
|
3 3S -0.05189 0.45863 0.67267
|
|
4 4S -0.00179 0.02073 0.04866 0.01140
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.91917
|
|
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 0.30508
|
|
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 0.00922
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 -0.00001 -0.00003 0.00000
|
|
25 2S 0.00000 0.00000 0.00051 0.00106 0.00000
|
|
26 3S 0.00001 -0.00075 -0.00512 -0.00157 0.00000
|
|
27 4S 0.00070 -0.00849 -0.02891 -0.01299 0.00000
|
|
28 5S 0.00024 -0.00239 -0.00832 -0.00649 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 -0.00001 -0.00040 -0.00035 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00108
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ -0.00008 0.00058 0.00853 0.00720 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00613
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00102 -0.01144 -0.01840 0.00337 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00091
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00004 -0.00053 -0.00186 -0.00136 0.00000
|
|
41 10D 0 -0.00008 0.00126 0.00385 0.00056 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00177
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00064 -0.00478 -0.00872 -0.00102 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00082
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.91917
|
|
7 5PZ 0.00000 0.54268
|
|
8 6PX 0.00000 0.00000 0.42151
|
|
9 6PY 0.30508 0.00000 0.00000 0.42151
|
|
10 6PZ 0.00000 0.20568 0.00000 0.00000 0.32788
|
|
11 7PX 0.00000 0.00000 0.02868 0.00000 0.00000
|
|
12 7PY 0.00922 0.00000 0.00000 0.02868 0.00000
|
|
13 7PZ 0.00000 0.00436 0.00000 0.00000 0.01572
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
25 2S 0.00000 -0.00001 0.00000 0.00000 -0.00003
|
|
26 3S 0.00000 0.00197 0.00000 0.00000 0.00607
|
|
27 4S 0.00000 -0.00741 0.00000 0.00000 -0.03590
|
|
28 5S 0.00000 -0.00280 0.00000 0.00000 -0.01214
|
|
29 6PX 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
30 6PY 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
31 6PZ 0.00000 -0.00023 0.00000 0.00000 -0.00649
|
|
32 7PX 0.00000 0.00000 -0.00840 0.00000 0.00000
|
|
33 7PY -0.00108 0.00000 0.00000 -0.00840 0.00000
|
|
34 7PZ 0.00000 0.03214 0.00000 0.00000 0.10483
|
|
35 8PX 0.00000 0.00000 -0.02339 0.00000 0.00000
|
|
36 8PY -0.00613 0.00000 0.00000 -0.02339 0.00000
|
|
37 8PZ 0.00000 0.01188 0.00000 0.00000 0.02742
|
|
38 9PX 0.00000 0.00000 -0.00361 0.00000 0.00000
|
|
39 9PY -0.00091 0.00000 0.00000 -0.00361 0.00000
|
|
40 9PZ 0.00000 0.00010 0.00000 0.00000 0.00070
|
|
41 10D 0 0.00000 0.00917 0.00000 0.00000 0.01320
|
|
42 10D+1 0.00000 0.00000 0.00587 0.00000 0.00000
|
|
43 10D-1 0.00177 0.00000 0.00000 0.00587 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.00288 0.00000 0.00000 -0.00254
|
|
47 11D+1 0.00000 0.00000 0.00212 0.00000 0.00000
|
|
48 11D-1 0.00082 0.00000 0.00000 0.00212 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00754
|
|
12 7PY 0.00000 0.00754
|
|
13 7PZ 0.00000 0.00000 0.00255
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00041
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
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 0.00067 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -0.00342 0.00024 0.00000
|
|
27 4S 0.00000 0.00000 -0.01131 0.00005 0.00000
|
|
28 5S 0.00000 0.00000 -0.00293 -0.00001 0.00000
|
|
29 6PX 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY 0.00000 0.00034 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 -0.00013 -0.00001 0.00000
|
|
32 7PX -0.00810 0.00000 0.00000 0.00000 0.00015
|
|
33 7PY 0.00000 -0.00810 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00203 0.00074 0.00000
|
|
35 8PX -0.01744 0.00000 0.00000 0.00000 0.00015
|
|
36 8PY 0.00000 -0.01744 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00031 0.00004 0.00000
|
|
38 9PX -0.00230 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY 0.00000 -0.00230 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 -0.00016 0.00022 0.00000
|
|
42 10D+1 0.00036 0.00000 0.00000 0.00000 0.00003
|
|
43 10D-1 0.00000 0.00036 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00033 -0.00001 0.00000
|
|
47 11D+1 0.00051 0.00000 0.00000 0.00000 -0.00001
|
|
48 11D-1 0.00000 0.00051 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00012
|
|
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 0.00432
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00155
|
|
21 9D-1 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00052 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00269 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00095 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00097 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00286
|
|
33 7PY 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.01014 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00206
|
|
36 8PY 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00130 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00053
|
|
43 10D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
48 11D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00155
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 0.00000 0.00000 0.00000 2.17615
|
|
25 2S 0.00000 0.00000 0.00000 -0.17679 2.33066
|
|
26 3S 0.00000 0.00000 0.00000 -0.00377 -0.03968
|
|
27 4S 0.00000 0.00000 0.00000 0.00453 -0.10864
|
|
28 5S 0.00000 0.00000 0.00000 0.00004 -0.00111
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.00286 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.00206 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.56938
|
|
27 4S 0.47263 0.60586
|
|
28 5S 0.00644 0.02917 0.01266
|
|
29 6PX 0.00000 0.00000 0.00000 2.15232
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 2.15232
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.12933 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.12933
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.02250 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.02250
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00038
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 2.05022
|
|
32 7PX 0.00000 0.94357
|
|
33 7PY 0.00000 0.00000 0.94357
|
|
34 7PZ -0.03998 0.00000 0.00000 0.28240
|
|
35 8PX 0.00000 0.39437 0.00000 0.00000 0.43207
|
|
36 8PY 0.00000 0.00000 0.39437 0.00000 0.00000
|
|
37 8PZ -0.00332 0.00000 0.00000 0.05322 0.00000
|
|
38 9PX 0.00000 0.00840 0.00000 0.00000 0.01839
|
|
39 9PY 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
40 9PZ 0.00012 0.00000 0.00000 -0.00279 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.43207
|
|
37 8PZ 0.00000 0.03314
|
|
38 9PX 0.00000 0.00000 0.00223
|
|
39 9PY 0.01839 0.00000 0.00000 0.00223
|
|
40 9PZ 0.00000 -0.00237 0.00000 0.00000 0.00071
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.00923
|
|
42 10D+1 0.00000 0.00221
|
|
43 10D-1 0.00000 0.00000 0.00221
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00229 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00244
|
|
47 11D+1 0.00000 0.00051
|
|
48 11D-1 0.00000 0.00000 0.00051
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.99911 0.99956 0.99956 0.00000
|
|
2 2S 0.91106 0.45553 0.45553 0.00000
|
|
3 3S 1.06921 0.53461 0.53461 0.00000
|
|
4 4S 0.06739 0.03369 0.03369 0.00000
|
|
5 5PX 1.22794 0.61397 0.61397 0.00000
|
|
6 5PY 1.22794 0.61397 0.61397 0.00000
|
|
7 5PZ 0.79465 0.39733 0.39733 0.00000
|
|
8 6PX 0.72814 0.36407 0.36407 0.00000
|
|
9 6PY 0.72814 0.36407 0.36407 0.00000
|
|
10 6PZ 0.64444 0.32222 0.32222 0.00000
|
|
11 7PX 0.01883 0.00941 0.00941 0.00000
|
|
12 7PY 0.01883 0.00941 0.00941 0.00000
|
|
13 7PZ 0.00906 0.00453 0.00453 0.00000
|
|
14 8D 0 0.00234 0.00117 0.00117 0.00000
|
|
15 8D+1 0.00066 0.00033 0.00033 0.00000
|
|
16 8D-1 0.00066 0.00033 0.00033 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 0.01692 0.00846 0.00846 0.00000
|
|
20 9D+1 0.00703 0.00352 0.00352 0.00000
|
|
21 9D-1 0.00703 0.00352 0.00352 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 Cl 1S 2.00011 1.00005 1.00005 0.00000
|
|
25 2S 2.00684 1.00342 1.00342 0.00000
|
|
26 3S 1.00511 0.50256 0.50256 0.00000
|
|
27 4S 0.89834 0.44917 0.44917 0.00000
|
|
28 5S 0.01206 0.00603 0.00603 0.00000
|
|
29 6PX 2.00061 1.00031 1.00031 0.00000
|
|
30 6PY 2.00061 1.00031 1.00031 0.00000
|
|
31 6PZ 1.99845 0.99923 0.99923 0.00000
|
|
32 7PX 1.20245 0.60122 0.60122 0.00000
|
|
33 7PY 1.20245 0.60122 0.60122 0.00000
|
|
34 7PZ 0.45896 0.22948 0.22948 0.00000
|
|
35 8PX 0.77757 0.38879 0.38879 0.00000
|
|
36 8PY 0.77757 0.38879 0.38879 0.00000
|
|
37 8PZ 0.09522 0.04761 0.04761 0.00000
|
|
38 9PX 0.02183 0.01091 0.01091 0.00000
|
|
39 9PY 0.02183 0.01091 0.01091 0.00000
|
|
40 9PZ -0.00680 -0.00340 -0.00340 0.00000
|
|
41 10D 0 0.03627 0.01813 0.01813 0.00000
|
|
42 10D+1 0.01091 0.00546 0.00546 0.00000
|
|
43 10D-1 0.01091 0.00546 0.00546 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.01872 -0.00936 -0.00936 0.00000
|
|
47 11D+1 0.00403 0.00201 0.00201 0.00000
|
|
48 11D-1 0.00403 0.00201 0.00201 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 F 9.544630 -0.065258
|
|
2 Cl -0.065258 16.585887
|
|
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 -0.479371 0.000000
|
|
2 Cl 0.479371 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 -0.479371 0.000000
|
|
2 Cl 0.479371 0.000000
|
|
Electronic spatial extent (au): <R**2>= 94.8171
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 1.1751 Tot= 1.1751
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -17.4897 YY= -17.4897 ZZ= -16.2761
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.4045 YY= -0.4045 ZZ= 0.8091
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3977 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -2.2962 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -2.2962 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.9739 YYYY= -16.9739 ZZZZ= -64.9172 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.6580 XXZZ= -15.2854 YYZZ= -15.2854
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.928569409744D+01 E-N=-1.430470254168D+03 KE= 5.586772559949D+02
|
|
Symmetry A1 KE= 4.535520331930D+02
|
|
Symmetry A2 KE= 2.202997297745D-51
|
|
Symmetry B1 KE= 5.256261140093D+01
|
|
Symmetry B2 KE= 5.256261140093D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.943712 137.135810
|
|
2 O -26.372675 37.251450
|
|
3 O -10.661183 21.787036
|
|
4 O -8.129611 20.615650
|
|
5 O -8.123819 20.660765
|
|
6 O -8.123819 20.660765
|
|
7 O -1.643023 3.774572
|
|
8 O -1.110679 3.320371
|
|
9 O -0.724462 2.982446
|
|
10 O -0.724462 2.982446
|
|
11 O -0.698115 2.891128
|
|
12 O -0.496955 2.638095
|
|
13 O -0.496955 2.638095
|
|
14 V 0.033168 1.820114
|
|
15 V 0.123235 0.380049
|
|
16 V 0.128855 0.260989
|
|
17 V 0.128855 0.260989
|
|
18 V 0.156141 1.382623
|
|
19 V 0.259014 0.430243
|
|
20 V 0.285625 0.508018
|
|
21 V 0.285625 0.508018
|
|
22 V 0.442578 0.768566
|
|
23 V 0.442578 0.768566
|
|
24 V 0.464067 0.961451
|
|
25 V 0.523219 0.995354
|
|
26 V 0.523219 0.995354
|
|
27 V 0.655548 1.977255
|
|
28 V 0.869446 3.252212
|
|
29 V 0.869446 3.252212
|
|
30 V 0.914644 3.020827
|
|
31 V 1.235709 2.701977
|
|
32 V 1.305420 2.168043
|
|
33 V 1.305420 2.168043
|
|
34 V 1.323183 2.127212
|
|
35 V 1.323183 2.127212
|
|
36 V 1.370898 3.387357
|
|
37 V 1.371489 1.929773
|
|
38 V 1.371489 1.929773
|
|
39 V 1.557976 2.706735
|
|
40 V 1.557976 2.706735
|
|
41 V 1.680830 3.598031
|
|
42 V 1.754114 4.207674
|
|
43 V 1.754114 4.207674
|
|
44 V 2.166529 4.951661
|
|
45 V 2.987396 6.490828
|
|
46 V 4.829847 6.630122
|
|
47 V 4.829847 6.630122
|
|
48 V 4.938154 6.772289
|
|
49 V 4.938154 6.772289
|
|
50 V 5.021240 6.932673
|
|
Total kinetic energy from orbitals= 5.586772559949D+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 Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 4.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1F1\LOOS\04-Apr-201
|
|
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275
|
|
079\\Version=ES64L-G09RevD.01\State=1-SG\HF=-558.8602742\MP2=-559.2186
|
|
043\MP3=-559.2291009\PUHF=-558.8602742\PMP2-0=-559.2186043\MP4SDQ=-559
|
|
.2354931\CCSD=-559.2340092\CCSD(T)=-559.2445351\RMSD=9.899e-09\PG=C*V
|
|
[C*(F1Cl1)]\\@
|
|
|
|
|
|
THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS.
|
|
-- VLADIMIR NABAKOV
|
|
Job cpu time: 0 days 0 hours 26 minutes 55.5 seconds.
|
|
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:46:17 2019.
|