2454 lines
154 KiB
Plaintext
2454 lines
154 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=O_vqz.inp
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Output=O_vqz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25419.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25420.
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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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1-Apr-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=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 Mon Apr 1 13:41:43 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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O
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NAtoms= 1 NQM= 1 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
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IAtWgt= 16
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AtmWgt= 15.9949146
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 8.0000000
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Leave Link 101 at Mon Apr 1 13:41:43 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry O(3)
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Framework group OH[O(O)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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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 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 13:41:43 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 33 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6142000000D+05 0.1555184099D-03
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0.9199000000D+04 0.1184405834D-02
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0.2091000000D+04 0.6248769097D-02
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0.5909000000D+03 0.2559127665D-01
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0.1923000000D+03 0.8775669353D-01
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0.6932000000D+02 0.2307291002D+00
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0.2697000000D+02 0.4428043050D+00
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0.1110000000D+02 0.3336804620D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.9199000000D+04 -0.7858278867D-05
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0.5909000000D+03 -0.4745929019D-03
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0.1923000000D+03 -0.2159162994D-02
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0.6932000000D+02 -0.2375420471D-01
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0.2697000000D+02 -0.1019215293D+00
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0.1110000000D+02 -0.4532285868D+00
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0.4682000000D+01 -0.4847930118D+00
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1428000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.5547000000D+00 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.2067000000D+00 0.1000000000D+01
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Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.6342000000D+02 0.3132750252D-01
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0.1466000000D+02 0.2166542485D+00
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0.4459000000D+01 0.8352428422D+00
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Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.1531000000D+01 0.1000000000D+01
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Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.5302000000D+00 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.1750000000D+00 0.1000000000D+01
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Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.3775000000D+01 0.1000000000D+01
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Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.1300000000D+01 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
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0.4440000000D+00 0.1000000000D+01
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Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
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0.2666000000D+01 0.1000000000D+01
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Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
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0.8590000000D+00 0.1000000000D+01
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Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
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0.1846000000D+01 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of AG symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 14 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 5 symmetry adapted basis functions of B2G symmetry.
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There are 5 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 8 symmetry adapted basis functions of B1U symmetry.
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There are 8 symmetry adapted basis functions of B2U symmetry.
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There are 8 symmetry adapted basis functions of B3U symmetry.
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55 basis functions, 89 primitive gaussians, 70 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.1
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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= 55 RedAO= T EigKep= 7.55D-02 NBF= 14 5 5 5 2 8 8 8
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NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
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Leave Link 302 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.2
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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 Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -74.6245798433020
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
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(T2U) (T2U) (A2U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A)
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(?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U)
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(T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
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(A1G)
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Leave Link 401 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5758472.
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IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941
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LenX= 33204941 LenY= 33199600
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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= 1540 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -74.7940229068338
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DIIS: error= 8.37D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -74.7940229068338 IErMin= 1 ErrMin= 8.37D-02
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ErrMax= 8.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01
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IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-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= 0.752 Goal= None Shift= 0.000
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GapD= 0.752 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.18D-03 MaxDP=4.82D-02 OVMax= 8.02D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8090062057685 Delta-E= -0.014983298935 Rises=F Damp=F
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DIIS: error= 1.62D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -74.8090062057685 IErMin= 2 ErrMin= 1.62D-02
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ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 1.10D-01
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IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01
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Coeff-Com: 0.197D-01 0.980D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.165D-01 0.983D+00
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Gap= 0.709 Goal= None Shift= 0.000
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RMSDP=8.44D-04 MaxDP=1.79D-02 DE=-1.50D-02 OVMax= 3.21D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8103238053580 Delta-E= -0.001317599589 Rises=F Damp=F
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DIIS: error= 8.15D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -74.8103238053580 IErMin= 3 ErrMin= 8.15D-03
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ErrMax= 8.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-04 BMatP= 3.18D-03
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IDIUse=3 WtCom= 9.18D-01 WtEn= 8.15D-02
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Coeff-Com: -0.191D-01 0.345D+00 0.674D+00
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Coeff-En: 0.000D+00 0.225D+00 0.775D+00
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Coeff: -0.175D-01 0.335D+00 0.683D+00
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Gap= 0.724 Goal= None Shift= 0.000
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RMSDP=3.01D-04 MaxDP=6.39D-03 DE=-1.32D-03 OVMax= 1.21D-02
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8108411452726 Delta-E= -0.000517339915 Rises=F Damp=F
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DIIS: error= 5.45D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -74.8108411452726 IErMin= 4 ErrMin= 5.45D-04
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ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 9.12D-04
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IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03
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Coeff-Com: 0.447D-02-0.885D-01-0.165D+00 0.125D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.444D-02-0.881D-01-0.164D+00 0.125D+01
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Gap= 0.723 Goal= None Shift= 0.000
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RMSDP=1.76D-05 MaxDP=3.72D-04 DE=-5.17D-04 OVMax= 7.61D-04
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Cycle 5 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8108432286115 Delta-E= -0.000002083339 Rises=F Damp=F
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DIIS: error= 7.05D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -74.8108432286115 IErMin= 5 ErrMin= 7.05D-05
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ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.65D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01
|
|
Coeff: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01
|
|
Gap= 0.723 Goal= None Shift= 0.000
|
|
RMSDP=3.81D-06 MaxDP=9.66D-05 DE=-2.08D-06 OVMax= 1.57D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8108432934404 Delta-E= -0.000000064829 Rises=F Damp=F
|
|
DIIS: error= 1.14D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -74.8108432934404 IErMin= 6 ErrMin= 1.14D-05
|
|
ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 4.96D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01
|
|
Coeff: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01
|
|
Gap= 0.723 Goal= None Shift= 0.000
|
|
RMSDP=7.14D-07 MaxDP=1.58D-05 DE=-6.48D-08 OVMax= 2.22D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8108432950375 Delta-E= -0.000000001597 Rises=F Damp=F
|
|
DIIS: error= 3.72D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -74.8108432950375 IErMin= 7 ErrMin= 3.72D-07
|
|
ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.55D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01
|
|
Coeff-Com: 0.108D+01
|
|
Coeff: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01
|
|
Coeff: 0.108D+01
|
|
Gap= 0.723 Goal= None Shift= 0.000
|
|
RMSDP=3.83D-08 MaxDP=1.03D-06 DE=-1.60D-09 OVMax= 1.33D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8108432950411 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 2.29D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -74.8108432950411 IErMin= 8 ErrMin= 2.29D-08
|
|
ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.49D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01
|
|
Coeff-Com: -0.148D+00 0.114D+01
|
|
Coeff: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01
|
|
Coeff: -0.148D+00 0.114D+01
|
|
Gap= 0.723 Goal= None Shift= 0.000
|
|
RMSDP=1.47D-09 MaxDP=4.23D-08 DE=-3.61D-12 OVMax= 3.31D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -74.8108432950 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.15D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.481200979530D+01 PE=-1.780736994146D+02 EE= 2.845084632426D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Mon Apr 1 13:41:46 2019, MaxMem= 33554432 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 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 8.77D-05
|
|
Largest core mixing into a valence orbital is 1.25D-05
|
|
Largest valence mixing into a core orbital is 1.30D-04
|
|
Largest core mixing into a valence orbital is 5.50D-05
|
|
Range of M.O.s used for correlation: 2 55
|
|
NBasis= 55 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
|
NROrb= 54 NOA= 4 NOB= 2 NVA= 50 NVB= 52
|
|
Singles contribution to E2= -0.4372848414D-02
|
|
Leave Link 801 at Mon Apr 1 13:41:47 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33219893
|
|
LASXX= 37381 LTotXX= 37381 LenRXX= 37381
|
|
LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760
|
|
NonZer= 591192 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2015933
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(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= 2 LenV= 33219893
|
|
LASXX= 19204 LTotXX= 19204 LenRXX= 268380
|
|
LTotAB= 17741 MaxLAS= 268380 LenRXY= 17741
|
|
NonZer= 295596 LenScr= 786432 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1072553
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.6280623174D-02 E2= -0.3342730328D-01
|
|
alpha-beta T2 = 0.2281880593D-01 E2= -0.1218458701D+00
|
|
beta-beta T2 = 0.1000862800D-02 E2= -0.4700213473D-02
|
|
ANorm= 0.1015755707D+01
|
|
E2 = -0.1643462353D+00 EUMP2 = -0.74975189530318D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.74810843295D+02 E(PMP2)= -0.74975189530D+02
|
|
Leave Link 804 at Mon Apr 1 13:41:50 2019, MaxMem= 33554432 cpu: 2.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
|
|
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= 1540 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= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
MP4(R+Q)= 0.16220290D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.3611157D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1619014021
|
|
E3= -0.13766684D-01 EROMP3= -0.74988956214D+02
|
|
E4(SDQ)= -0.57882491D-03 ROMP4(SDQ)= -0.74989535039D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.16186262 E(Corr)= -74.972705917
|
|
NORM(A)= 0.10151248D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 8.1967381D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1640363236
|
|
DE(Corr)= -0.17538637 E(CORR)= -74.986229669 Delta=-1.35D-02
|
|
NORM(A)= 0.10156466D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 7.2624428D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1708667681
|
|
DE(Corr)= -0.17578141 E(CORR)= -74.986624702 Delta=-3.95D-04
|
|
NORM(A)= 0.10176091D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 4.0396537D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1796357557
|
|
DE(Corr)= -0.17715448 E(CORR)= -74.987997778 Delta=-1.37D-03
|
|
NORM(A)= 0.10206937D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 4.7147459D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1805933551
|
|
DE(Corr)= -0.17899456 E(CORR)= -74.989837851 Delta=-1.84D-03
|
|
NORM(A)= 0.10210918D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 8.4012407D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1788443184
|
|
DE(Corr)= -0.17919955 E(CORR)= -74.990042846 Delta=-2.05D-04
|
|
NORM(A)= 0.10204373D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.5234929D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1788520447
|
|
DE(Corr)= -0.17884826 E(CORR)= -74.989691554 Delta= 3.51D-04
|
|
NORM(A)= 0.10204399D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 3.8268513D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1788496517
|
|
DE(Corr)= -0.17884999 E(CORR)= -74.989693285 Delta=-1.73D-06
|
|
NORM(A)= 0.10204388D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 8.6558715D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1788495238
|
|
DE(Corr)= -0.17884955 E(CORR)= -74.989692845 Delta= 4.40D-07
|
|
NORM(A)= 0.10204387D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.8019118D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1788495014
|
|
DE(Corr)= -0.17884950 E(CORR)= -74.989692797 Delta= 4.72D-08
|
|
NORM(A)= 0.10204387D+01
|
|
CI/CC converged in 10 iterations to DelEn= 4.72D-08 Conv= 1.00D-07 ErrA1= 2.80D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.08D-02
|
|
Time for triples= 146.65 seconds.
|
|
T4(CCSD)= -0.37843208D-02
|
|
T5(CCSD)= 0.20377392D-04
|
|
CCSD(T)= -0.74993456741D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 150.4
|
|
(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 (A1G) (A1G) (?A) (?A) (?A)
|
|
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
(?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A)
|
|
(?A) (A1G) (EG) (?B) (?B) (?B) (EG) (T2G) (?B)
|
|
(?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C)
|
|
(?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (EG)
|
|
(T2G) (T2G) (T2G) (EG) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582
|
|
Alpha virt. eigenvalues -- 0.52043 0.52043 0.55483 0.57321 1.15306
|
|
Alpha virt. eigenvalues -- 1.15306 1.18626 1.18626 1.19589 2.53946
|
|
Alpha virt. eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287
|
|
Alpha virt. eigenvalues -- 3.35287 3.37382 3.37382 3.38075 3.59058
|
|
Alpha virt. eigenvalues -- 3.95819 3.95819 4.01947 4.01947 4.03866
|
|
Alpha virt. eigenvalues -- 9.19192 9.19192 9.23035 9.23035 9.25771
|
|
Alpha virt. eigenvalues -- 9.25771 9.27409 9.27409 9.27955 10.17689
|
|
Alpha virt. eigenvalues -- 10.17689 10.24924 11.30727 11.30727 11.36001
|
|
Alpha virt. eigenvalues -- 11.36001 11.39174 11.39174 11.40231 12.33618
|
|
Alpha virt. eigenvalues -- 12.33618 12.40065 12.40065 12.42196 39.94211
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582
|
|
1 1 O 1S 0.58644 -0.13229 0.00000 0.00000 0.00000
|
|
2 2S -0.44773 0.23763 0.00000 0.00000 0.00000
|
|
3 3S 0.01741 0.28902 0.00000 0.00000 0.00000
|
|
4 4S -0.00288 0.58621 0.00000 0.00000 0.00000
|
|
5 5S 0.00077 0.27749 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.19613
|
|
7 6PY 0.00000 0.00000 0.00000 0.19613 0.00000
|
|
8 6PZ 0.00000 0.00000 0.18961 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.36685
|
|
10 7PY 0.00000 0.00000 0.00000 0.36685 0.00000
|
|
11 7PZ 0.00000 0.00000 0.34742 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.45692
|
|
13 8PY 0.00000 0.00000 0.00000 0.45692 0.00000
|
|
14 8PZ 0.00000 0.00000 0.43781 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.21679
|
|
16 9PY 0.00000 0.00000 0.00000 0.21679 0.00000
|
|
17 9PZ 0.00000 0.00000 0.27370 0.00000 0.00000
|
|
18 10D 0 -0.00008 0.00092 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00037 -0.00062 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00414 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00142 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00273
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00273 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00419 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00691
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.00691 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.52043 0.52043 0.55483 0.57321 1.15306
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.08231 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.10042 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.17769 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -1.91921 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.94940 0.00000
|
|
6 6PX -0.12513 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.12513 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.13669 0.00000 0.00000
|
|
9 7PX -0.08628 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.08628 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.10293 0.00000 0.00000
|
|
12 8PX -0.76837 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.76837 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.79038 0.00000 0.00000
|
|
15 9PX 1.30838 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 1.30838 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 1.29592 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.05225
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00895 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.11364
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.01893 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.05840
|
|
33 13F 0 0.00000 0.00000 0.00186 0.00000 0.00000
|
|
34 13F+1 0.00145 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00145 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
41 14F+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.00177
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
|
|
Eigenvalues -- 1.15306 1.18626 1.18626 1.19589 2.53946
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00104 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00052 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.01463 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.04434 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.03178 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.20242
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.20725
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.80969
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.74173
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.05309 0.00000
|
|
19 10D+1 0.00000 0.00000 0.05290 0.00000 0.00000
|
|
20 10D-1 0.00000 0.05290 0.00000 0.00000 0.00000
|
|
21 10D+2 0.05225 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.11451 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.11456 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.11456 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.11364 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 1.05863 0.00000
|
|
29 12D+1 0.00000 0.00000 1.05881 0.00000 0.00000
|
|
30 12D-1 0.00000 1.05881 0.00000 0.00000 0.00000
|
|
31 12D+2 1.05840 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00454
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.02064
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.00272 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.00249 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00249 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00177 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V (A2U)--V
|
|
Eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.20242 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.20617 0.00000 0.00000 0.00000
|
|
9 7PX -1.20725 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.20817 0.00000 0.00000 0.00000
|
|
12 8PX 1.80969 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 1.80422 0.00000 0.00000 0.00000
|
|
15 9PX -0.74173 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.74479 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00565 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00454 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.09592
|
|
38 13F+3 0.00000 0.00000 -0.09548 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.09548 0.00000
|
|
40 14F 0 0.00000 -0.02650 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.02064 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.04486
|
|
45 14F+3 0.00000 0.00000 1.04468 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 1.04468 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V (A1G)--V
|
|
Eigenvalues -- 3.35287 3.37382 3.37382 3.38075 3.59058
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.13698
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.58741
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.97270
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 3.45453
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.30815
|
|
6 6PX 0.00000 -0.00161 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.00161 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.00331 0.00000
|
|
9 7PX 0.00000 -0.02010 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.02010 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.02799 0.00000
|
|
12 8PX 0.00000 0.03822 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.03822 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.04649 0.00000
|
|
15 9PX 0.00000 -0.01297 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.01297 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.01780 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00605
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00910
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00861
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.09615 0.00000
|
|
34 13F+1 0.00000 -0.09611 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.09611 0.00000 0.00000
|
|
36 13F+2 -0.09592 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 1.04467 0.00000
|
|
41 14F+1 0.00000 1.04474 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 1.04474 0.00000 0.00000
|
|
43 14F+2 1.04486 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(EG)--V V V V (EG)--V
|
|
Eigenvalues -- 3.95819 3.95819 4.01947 4.01947 4.03866
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00086
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00218
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.01124
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.02255
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.01587
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.05475
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.05489 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.05489 0.00000 0.00000
|
|
21 10D+2 -0.05520 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.05520 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.31303
|
|
24 11D+1 0.00000 0.00000 0.00000 1.31316 0.00000
|
|
25 11D-1 0.00000 0.00000 1.31316 0.00000 0.00000
|
|
26 11D+2 1.31345 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 1.31345 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.74331
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.74331 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.74331 0.00000 0.00000
|
|
31 12D+2 -0.74373 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.74373 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00740
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.00676 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.00676 0.00000 0.00000
|
|
50 15G+2 -0.00478 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.00478 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(T2G)--V V V V (T2G)--V
|
|
Eigenvalues -- 9.19192 9.19192 9.23035 9.23035 9.25771
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00168
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00464
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00117
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.99999
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
54 15G+4 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V (T2G)--V V
|
|
Eigenvalues -- 9.25771 9.27409 9.27409 9.27955 10.17689
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -1.41800
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.76422
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.04479
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.33537
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00259 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00237 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00237 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00168 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00716 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00654 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00654 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00464 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.00183 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.00167 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.00167 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.00117 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.01679
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00760
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.99997 0.00000
|
|
48 15G+1 0.00000 0.00000 0.99997 0.00000 0.00000
|
|
49 15G-1 0.00000 0.99997 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.99999 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 10.17689 10.24924 11.30727 11.30727 11.36001
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -1.41800 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -1.41719 0.00000 0.00000 0.00000
|
|
9 7PX 1.76422 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 1.76639 0.00000 0.00000 0.00000
|
|
12 8PX -1.04479 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.04556 0.00000 0.00000 0.00000
|
|
15 9PX 0.33537 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.33510 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.02126 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.01679 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 1.15351
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 1.15355 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 1.15355 0.00000
|
|
40 14F 0 0.00000 0.00961 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00760 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.49805
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.49845 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.49845 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(A2U)--V V V V (EG)--V
|
|
Eigenvalues -- 11.36001 11.39174 11.39174 11.40231 12.33618
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.01935 0.00000 0.00000
|
|
7 6PY 0.00000 -0.01935 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.02494 0.00000
|
|
9 7PX 0.00000 0.00000 0.02973 0.00000 0.00000
|
|
10 7PY 0.00000 0.02973 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.03675 0.00000
|
|
12 8PX 0.00000 0.00000 -0.01708 0.00000 0.00000
|
|
13 8PY 0.00000 -0.01708 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.02242 0.00000
|
|
15 9PX 0.00000 0.00000 0.00558 0.00000 0.00000
|
|
16 9PY 0.00000 0.00558 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00659 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.34984
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -1.05753
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.37211
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 1.15328 0.00000
|
|
34 13F+1 0.00000 0.00000 1.15336 0.00000 0.00000
|
|
35 13F-1 0.00000 1.15336 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 1.15351 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.49765 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.49777 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.49777 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.49805 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00137
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 12.33618 12.40065 12.40065 12.42196 39.94211
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00040 2.11760
|
|
2 2S 0.00000 0.00000 0.00000 0.00247 2.86540
|
|
3 3S 0.00000 0.00000 0.00000 0.01231 2.03175
|
|
4 4S 0.00000 0.00000 0.00000 -0.01415 -1.44439
|
|
5 5S 0.00000 0.00000 0.00000 0.00466 0.47078
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 1.34981 -0.00008
|
|
19 10D+1 0.00000 0.00000 1.34982 0.00000 0.00000
|
|
20 10D-1 0.00000 1.34982 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 1.34984 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.05787 0.00049
|
|
24 11D+1 0.00000 0.00000 -1.05778 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.05778 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -1.05753 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.37167 -0.00032
|
|
29 12D+1 0.00000 0.00000 0.37178 0.00000 0.00000
|
|
30 12D-1 0.00000 0.37178 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.37211 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.00212 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.00193 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00193 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 -0.00137 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.36141
|
|
2 2S -0.29400 0.25693
|
|
3 3S -0.02803 0.06088 0.08384
|
|
4 4S -0.07924 0.14059 0.16938 0.34366
|
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5 5S -0.03626 0.06559 0.08022 0.16267 0.07700
|
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 -0.00017 0.00025 0.00026 0.00054 0.00025
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
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6 6PX 0.03847
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7 6PY 0.00000 0.03847
|
|
8 6PZ 0.00000 0.00000 0.03595
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|
9 7PX 0.07195 0.00000 0.00000 0.13458
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10 7PY 0.00000 0.07195 0.00000 0.00000 0.13458
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11 7PZ 0.00000 0.00000 0.06587 0.00000 0.00000
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12 8PX 0.08962 0.00000 0.00000 0.16762 0.00000
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13 8PY 0.00000 0.08962 0.00000 0.00000 0.16762
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14 8PZ 0.00000 0.00000 0.08301 0.00000 0.00000
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15 9PX 0.04252 0.00000 0.00000 0.07953 0.00000
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16 9PY 0.00000 0.04252 0.00000 0.00000 0.07953
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17 9PZ 0.00000 0.00000 0.05190 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.00027 0.00000 0.00000
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34 13F+1 -0.00054 0.00000 0.00000 -0.00100 0.00000
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35 13F-1 0.00000 -0.00054 0.00000 0.00000 -0.00100
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.00079 0.00000 0.00000
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41 14F+1 -0.00136 0.00000 0.00000 -0.00254 0.00000
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42 14F-1 0.00000 -0.00136 0.00000 0.00000 -0.00254
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
|
|
11 7PZ 0.12070
|
|
12 8PX 0.00000 0.20877
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|
13 8PY 0.00000 0.00000 0.20877
|
|
14 8PZ 0.15211 0.00000 0.00000 0.19168
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15 9PX 0.00000 0.09905 0.00000 0.00000 0.04700
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16 9PY 0.00000 0.00000 0.09905 0.00000 0.00000
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17 9PZ 0.09509 0.00000 0.00000 0.11983 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 -0.00049 0.00000 0.00000 -0.00062 0.00000
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34 13F+1 0.00000 -0.00125 0.00000 0.00000 -0.00059
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35 13F-1 0.00000 0.00000 -0.00125 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 -0.00146 0.00000 0.00000 -0.00183 0.00000
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41 14F+1 0.00000 -0.00316 0.00000 0.00000 -0.00150
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42 14F-1 0.00000 0.00000 -0.00316 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
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16 9PY 0.04700
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17 9PZ 0.00000 0.07491
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18 10D 0 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 -0.00059 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
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21 10D+2 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00005
|
|
42 14F-1 0.00000 0.00005
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00000
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.36141
|
|
2 2S -0.29400 0.25693
|
|
3 3S -0.02803 0.06088 0.08384
|
|
4 4S -0.07924 0.14059 0.16938 0.34366
|
|
5 5S -0.03626 0.06559 0.08022 0.16267 0.07700
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00017 0.00025 0.00026 0.00054 0.00025
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00030 -0.00031 -0.00017 -0.00036 -0.00017
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00054 0.00098 0.00120 0.00243 0.00115
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.03595
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.06587 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.08301 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.05190 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00079 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.12070
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.15211 0.00000 0.00000 0.19168
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.09509 0.00000 0.00000 0.11983 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00049 0.00000 0.00000 -0.00062 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00146 0.00000 0.00000 -0.00183 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.07491
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00039 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.00115 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00002
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00000
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00000
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.72282
|
|
2 2S 0.49253 0.51385
|
|
3 3S -0.01897 -0.07797 0.16767
|
|
4 4S -0.02844 -0.10602 0.28816 0.68731
|
|
5 5S -0.00640 -0.02557 0.08694 0.27290 0.15401
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.03847
|
|
7 6PY 0.00000 0.03847
|
|
8 6PZ 0.00000 0.00000 0.07190
|
|
9 7PX 0.04692 0.00000 0.00000 0.13458
|
|
10 7PY 0.00000 0.04692 0.00000 0.00000 0.13458
|
|
11 7PZ 0.00000 0.00000 0.08591 0.00000 0.00000
|
|
12 8PX 0.02395 0.00000 0.00000 0.11977 0.00000
|
|
13 8PY 0.00000 0.02395 0.00000 0.00000 0.11977
|
|
14 8PZ 0.00000 0.00000 0.04437 0.00000 0.00000
|
|
15 9PX 0.00339 0.00000 0.00000 0.02281 0.00000
|
|
16 9PY 0.00000 0.00339 0.00000 0.00000 0.02281
|
|
17 9PZ 0.00000 0.00000 0.00828 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.24141
|
|
12 8PX 0.00000 0.20877
|
|
13 8PY 0.00000 0.00000 0.20877
|
|
14 8PZ 0.21738 0.00000 0.00000 0.38335
|
|
15 9PX 0.00000 0.06871 0.00000 0.00000 0.04700
|
|
16 9PY 0.00000 0.00000 0.06871 0.00000 0.00000
|
|
17 9PZ 0.05455 0.00000 0.00000 0.16624 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.04700
|
|
17 9PZ 0.00000 0.14983
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00003
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00000
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00001
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00005
|
|
42 14F-1 0.00000 0.00005
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00000
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.16153 0.58076 0.58076 0.00000
|
|
2 2S 0.79682 0.39841 0.39841 0.00000
|
|
3 3S 0.44583 0.22292 0.22292 0.00000
|
|
4 4S 1.11391 0.55696 0.55696 0.00000
|
|
5 5S 0.48188 0.24094 0.24094 0.00000
|
|
6 6PX 0.11273 0.11273 0.00000 0.11273
|
|
7 6PY 0.11273 0.11273 0.00000 0.11273
|
|
8 6PZ 0.21046 0.10523 0.10523 0.00000
|
|
9 7PX 0.32408 0.32408 0.00000 0.32408
|
|
10 7PY 0.32408 0.32408 0.00000 0.32408
|
|
11 7PZ 0.59925 0.29962 0.29962 0.00000
|
|
12 8PX 0.42120 0.42120 0.00000 0.42120
|
|
13 8PY 0.42120 0.42120 0.00000 0.42120
|
|
14 8PZ 0.81134 0.40567 0.40567 0.00000
|
|
15 9PX 0.14191 0.14191 0.00000 0.14191
|
|
16 9PY 0.14191 0.14191 0.00000 0.14191
|
|
17 9PZ 0.37890 0.18945 0.18945 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00003 0.00002 0.00002 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00001 0.00001 0.00001 0.00000
|
|
34 13F+1 0.00002 0.00002 0.00000 0.00002
|
|
35 13F-1 0.00002 0.00002 0.00000 0.00002
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00004 0.00002 0.00002 0.00000
|
|
41 14F+1 0.00006 0.00006 0.00000 0.00006
|
|
42 14F-1 0.00006 0.00006 0.00000 0.00006
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 O 8.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 O 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 11.1487
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.5915 YY= -4.5915 ZZ= -5.8123
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4069 YY= 0.4069 ZZ= -0.8139
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.0147 YYYY= -3.0147 ZZZZ= -4.6631 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.0049 XXZZ= -1.2797 YYZZ= -1.2797
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.780736995252D+02 KE= 7.481200979530D+01
|
|
Symmetry AG KE= 6.464316508397D+01
|
|
Symmetry B1G KE=-8.257272668379D-55
|
|
Symmetry B2G KE= 3.562423982027D-37
|
|
Symmetry B3G KE= 3.562423982026D-37
|
|
Symmetry AU KE= 3.613358055263D-36
|
|
Symmetry B1U KE= 4.913605638381D+00
|
|
Symmetry B2U KE= 2.627619536474D+00
|
|
Symmetry B3U KE= 2.627619536474D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -20.704927 29.223460
|
|
2 (A1G)--O -1.403511 3.098122
|
|
3 O -0.701439 2.456803
|
|
4 O -0.701439 2.627620
|
|
5 O -0.605821 2.627620
|
|
6 V 0.520433 1.185055
|
|
7 V 0.520433 1.185055
|
|
8 V 0.554828 1.325828
|
|
9 (T2G)--V 0.573214 1.617554
|
|
10 (T2G)--V 1.153056 1.497354
|
|
11 (T2G)--V 1.153056 1.497354
|
|
12 (T2G)--V 1.186255 1.497364
|
|
13 (T2G)--V 1.186255 1.497364
|
|
14 (T2G)--V 1.195891 1.497581
|
|
15 V 2.539464 5.184927
|
|
16 V 2.539464 5.184927
|
|
17 V 2.609282 5.235719
|
|
18 V 3.318090 3.740556
|
|
19 V 3.318090 3.740556
|
|
20 (A2U)--V 3.352868 3.740288
|
|
21 V 3.352868 3.740288
|
|
22 V 3.373816 3.739881
|
|
23 V 3.373816 3.739881
|
|
24 V 3.380751 3.740368
|
|
25 (A1G)--V 3.590578 9.023023
|
|
26 (EG)--V 3.958195 5.386438
|
|
27 V 3.958195 5.386438
|
|
28 V 4.019473 5.387391
|
|
29 V 4.019473 5.387391
|
|
30 (EG)--V 4.038663 5.387478
|
|
31 (T2G)--V 9.191925 10.153000
|
|
32 V 9.191925 10.153000
|
|
33 V 9.230349 10.153000
|
|
34 V 9.230349 10.153000
|
|
35 (T2G)--V 9.257711 10.152902
|
|
36 V 9.257711 10.152902
|
|
37 V 9.274095 10.152804
|
|
38 V 9.274095 10.152804
|
|
39 (T2G)--V 9.279550 10.152766
|
|
40 V 10.176886 19.886393
|
|
41 V 10.176886 19.886393
|
|
42 V 10.249236 19.864370
|
|
43 V 11.307273 13.538343
|
|
44 V 11.307273 13.538343
|
|
45 V 11.360011 13.538611
|
|
46 (A2U)--V 11.360011 13.538611
|
|
47 V 11.391742 13.539440
|
|
48 V 11.391742 13.539440
|
|
49 V 11.402315 13.540227
|
|
50 (EG)--V 12.336183 16.743366
|
|
51 (T2G)--V 12.336183 16.743366
|
|
52 (T2G)--V 12.400649 16.742500
|
|
53 (T2G)--V 12.400649 16.742500
|
|
54 (EG)--V 12.421957 16.741998
|
|
55 (A1G)--V 39.942113 98.960394
|
|
Total kinetic energy from orbitals= 8.006724886825D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 2.053354 2.053354 -4.106708
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 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 -4.1067 297.159 106.034 99.121 0.0000 0.0000 1.0000
|
|
1 O(17) Bbb 2.0534 -148.579 -53.017 -49.561 0.0000 1.0000 0.0000
|
|
Bcc 2.0534 -148.579 -53.017 -49.561 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\O1(3)\LOOS\01-Apr-2019\0
|
|
\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
|
|
evD.01\HF=-74.8108433\MP2=-74.9751895\MP3=-74.9889562\PUHF=-74.8108433
|
|
\PMP2-0=-74.9751895\MP4SDQ=-74.989535\CCSD=-74.9896928\CCSD(T)=-74.993
|
|
4567\RMSD=1.468e-09\PG=OH [O(O1)]\\@
|
|
|
|
|
|
Cherishing children is the mark of a civilized society.
|
|
-- Joan Ganz Cooney
|
|
Job cpu time: 0 days 0 hours 2 minutes 36.2 seconds.
|
|
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 13:58:13 2019.
|