3212 lines
203 KiB
Plaintext
3212 lines
203 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SO.inp
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Output=SO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193360.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193361.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 05:19:44 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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S 1 OS
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Variables:
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OS 1.49682
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 16 32
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AtmWgt= 15.9949146 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 8.0000000 16.0000000
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Leave Link 101 at Wed Mar 27 05:19:44 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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2 16 0 0.000000 0.000000 1.496819
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---------------------------------------------------------------------
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Stoichiometry OS(3)
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Framework group C*V[C*(OS)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 -0.997879
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2 16 0 0.000000 0.000000 0.498940
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932
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Leave Link 202 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 16 primitive shells out of 86 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.885718729256
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.885718729256
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0.1428000000D+01 0.1000000000D+01
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Atom S2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 0.942859364628
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0.3741000000D+06 0.5425113228D-04
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0.5605000000D+05 0.4211790315D-03
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0.1276000000D+05 0.2208660086D-02
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0.3615000000D+04 0.9199598750D-02
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0.1183000000D+04 0.3213735190D-01
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0.4288000000D+03 0.9474510879D-01
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0.1678000000D+03 0.2238325198D+00
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0.6947000000D+02 0.3748153925D+00
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0.2984000000D+02 0.3296923919D+00
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0.1272000000D+02 0.8466651172D-01
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0.5244000000D+01 -0.1203631365D-02
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Atom S2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 0.942859364628
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0.3615000000D+04 -0.6417861173D-05
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0.1183000000D+04 -0.1906784738D-03
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0.4288000000D+03 -0.1488973130D-02
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0.1678000000D+03 -0.1015373592D-01
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0.6947000000D+02 -0.4321086128D-01
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0.2984000000D+02 -0.1051992395D+00
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0.1272000000D+02 0.3204684289D-01
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0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
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Atom S2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 0.942859364628
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0.1183000000D+04 0.4301058736D-05
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0.1678000000D+03 0.2119665796D-03
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0.6947000000D+02 0.8527390273D-03
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0.2984000000D+02 0.4419341710D-02
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0.1272000000D+02 -0.1086181378D-02
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0.5244000000D+01 -0.7362011711D-01
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0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
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Atom S2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.942859364628
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0.7767000000D+00 0.1000000000D+01
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Atom S2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 0.942859364628
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0.1322000000D+00 0.1000000000D+01
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Atom S2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 0.942859364628
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0.5744000000D+03 0.2495012134D-02
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0.1358000000D+03 0.1985550782D-01
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0.4319000000D+02 0.9117959218D-01
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0.1587000000D+02 0.2622309055D+00
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0.6208000000D+01 0.4468316811D+00
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0.2483000000D+01 0.3655010168D+00
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Atom S2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 0.942859364628
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0.1358000000D+03 -0.7091748681D-05
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0.4319000000D+02 -0.1065836619D-02
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0.1587000000D+02 -0.5910788532D-02
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0.6208000000D+01 -0.2268816359D-01
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0.2483000000D+01 -0.1079400613D-01
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0.3229000000D+00 0.1005933734D+01
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Atom S2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 0.942859364628
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0.8688000000D+00 0.1000000000D+01
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Atom S2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 0.942859364628
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0.1098000000D+00 0.1000000000D+01
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Atom S2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 0.942859364628
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0.2690000000D+00 0.1000000000D+01
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Atom S2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 0.942859364628
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0.8190000000D+00 0.1000000000D+01
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Atom S2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 0.942859364628
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0.5570000000D+00 0.1000000000D+01
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There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 28 symmetry adapted basis functions of A1 symmetry.
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There are 6 symmetry adapted basis functions of A2 symmetry.
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There are 15 symmetry adapted basis functions of B1 symmetry.
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There are 15 symmetry adapted basis functions of B2 symmetry.
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64 basis functions, 146 primitive gaussians, 74 cartesian basis functions
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13 alpha electrons 11 beta electrons
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nuclear repulsion energy 45.2524186187 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 64 RedAO= T EigKep= 1.05D-02 NBF= 28 6 15 15
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NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
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Leave Link 302 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -471.982518991809
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI) (PI) (PI)
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Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
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(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
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(DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
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(PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
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(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
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The electronic state of the initial guess is 3-SG.
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Leave Link 401 at Wed Mar 27 05:19:45 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=4194712.
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IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
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LenX= 32390381 LenY= 32384464
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -472.275080656187
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DIIS: error= 7.08D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -472.275080656187 IErMin= 1 ErrMin= 7.08D-02
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ErrMax= 7.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-01 BMatP= 2.94D-01
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IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-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= 0.293 Goal= None Shift= 0.000
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GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=6.23D-03 MaxDP=1.03D-01 OVMax= 1.58D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -472.303940851815 Delta-E= -0.028860195628 Rises=F Damp=T
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DIIS: error= 3.17D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -472.303940851815 IErMin= 2 ErrMin= 3.17D-02
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ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-02 BMatP= 2.94D-01
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IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01
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Coeff-Com: -0.174D-01 0.102D+01
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Coeff-En: 0.285D+00 0.715D+00
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Coeff: 0.786D-01 0.921D+00
|
|
Gap= 0.288 Goal= None Shift= 0.000
|
|
RMSDP=2.10D-03 MaxDP=3.51D-02 DE=-2.89D-02 OVMax= 1.31D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -472.369191797262 Delta-E= -0.065250945447 Rises=F Damp=F
|
|
DIIS: error= 1.73D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -472.369191797262 IErMin= 3 ErrMin= 1.73D-02
|
|
ErrMax= 1.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 5.38D-02
|
|
IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01
|
|
Coeff-Com: -0.209D+00 0.389D+00 0.820D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.173D+00 0.321D+00 0.851D+00
|
|
Gap= 0.278 Goal= None Shift= 0.000
|
|
RMSDP=1.40D-03 MaxDP=2.81D-02 DE=-6.53D-02 OVMax= 4.60D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -472.384052912823 Delta-E= -0.014861115561 Rises=F Damp=F
|
|
DIIS: error= 3.24D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -472.384052912823 IErMin= 4 ErrMin= 3.24D-03
|
|
ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-04 BMatP= 1.78D-02
|
|
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02
|
|
Coeff-Com: 0.509D-01-0.960D-01-0.513D-01 0.110D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.493D-01-0.929D-01-0.496D-01 0.109D+01
|
|
Gap= 0.282 Goal= None Shift= 0.000
|
|
RMSDP=3.06D-04 MaxDP=7.38D-03 DE=-1.49D-02 OVMax= 7.62D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -472.384476009979 Delta-E= -0.000423097156 Rises=F Damp=F
|
|
DIIS: error= 8.59D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -472.384476009979 IErMin= 5 ErrMin= 8.59D-04
|
|
ErrMax= 8.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 5.01D-04
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03
|
|
Coeff-Com: -0.115D-01 0.196D-01 0.584D-01 0.196D-01 0.914D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.114D-01 0.194D-01 0.579D-01 0.195D-01 0.915D+00
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=1.23D-04 MaxDP=3.58D-03 DE=-4.23D-04 OVMax= 3.09D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -472.384497468098 Delta-E= -0.000021458119 Rises=F Damp=F
|
|
DIIS: error= 5.50D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -472.384497468098 IErMin= 6 ErrMin= 5.50D-04
|
|
ErrMax= 5.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 2.02D-05
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.50D-03
|
|
Coeff-Com: -0.124D-01 0.231D-01 0.101D-01-0.113D+00 0.804D-01 0.101D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.123D-01 0.230D-01 0.100D-01-0.113D+00 0.800D-01 0.101D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=2.85D-05 MaxDP=6.10D-04 DE=-2.15D-05 OVMax= 1.13D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -472.384506273566 Delta-E= -0.000008805469 Rises=F Damp=F
|
|
DIIS: error= 2.76D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -472.384506273566 IErMin= 7 ErrMin= 2.76D-04
|
|
ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 1.22D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
|
|
Coeff-Com: -0.192D-02 0.457D-02-0.862D-02-0.339D-01 0.181D-02-0.106D+00
|
|
Coeff-Com: 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.192D-02 0.456D-02-0.860D-02-0.338D-01 0.181D-02-0.105D+00
|
|
Coeff: 0.114D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=2.23D-05 MaxDP=5.09D-04 DE=-8.81D-06 OVMax= 9.50D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -472.384509422656 Delta-E= -0.000003149089 Rises=F Damp=F
|
|
DIIS: error= 6.15D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -472.384509422656 IErMin= 8 ErrMin= 6.15D-05
|
|
ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 3.33D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.574D-03 0.106D-02 0.181D-02-0.201D-02 0.665D-02-0.264D-01
|
|
Coeff-Com: -0.200D+00 0.122D+01
|
|
Coeff: -0.574D-03 0.106D-02 0.181D-02-0.201D-02 0.665D-02-0.264D-01
|
|
Coeff: -0.200D+00 0.122D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=5.31D-06 MaxDP=1.30D-04 DE=-3.15D-06 OVMax= 2.12D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -472.384509570686 Delta-E= -0.000000148031 Rises=F Damp=F
|
|
DIIS: error= 1.60D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -472.384509570686 IErMin= 9 ErrMin= 1.60D-05
|
|
ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.62D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.599D-04 0.847D-04 0.247D-03 0.610D-03 0.128D-02 0.139D-01
|
|
Coeff-Com: -0.847D-01-0.344D-01 0.110D+01
|
|
Coeff: -0.599D-04 0.847D-04 0.247D-03 0.610D-03 0.128D-02 0.139D-01
|
|
Coeff: -0.847D-01-0.344D-01 0.110D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=1.49D-06 MaxDP=3.26D-05 DE=-1.48D-07 OVMax= 6.24D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -472.384509582096 Delta-E= -0.000000011409 Rises=F Damp=F
|
|
DIIS: error= 3.50D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -472.384509582096 IErMin=10 ErrMin= 3.50D-06
|
|
ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.34D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.145D-04 0.408D-04-0.192D-03-0.149D-03 0.141D-03-0.112D-02
|
|
Coeff-Com: 0.191D-01-0.270D-01-0.165D+00 0.117D+01
|
|
Coeff: -0.145D-04 0.408D-04-0.192D-03-0.149D-03 0.141D-03-0.112D-02
|
|
Coeff: 0.191D-01-0.270D-01-0.165D+00 0.117D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=2.73D-07 MaxDP=4.34D-06 DE=-1.14D-08 OVMax= 9.00D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -472.384509582689 Delta-E= -0.000000000594 Rises=F Damp=F
|
|
DIIS: error= 1.91D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -472.384509582689 IErMin=11 ErrMin= 1.91D-06
|
|
ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 7.14D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.651D-05 0.134D-04-0.297D-04 0.391D-04 0.293D-03-0.620D-03
|
|
Coeff-Com: -0.266D-02 0.129D-01 0.222D-01-0.551D+00 0.152D+01
|
|
Coeff: -0.651D-05 0.134D-04-0.297D-04 0.391D-04 0.293D-03-0.620D-03
|
|
Coeff: -0.266D-02 0.129D-01 0.222D-01-0.551D+00 0.152D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=2.01D-07 MaxDP=2.78D-06 DE=-5.94D-10 OVMax= 6.07D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -472.384509582940 Delta-E= -0.000000000250 Rises=F Damp=F
|
|
DIIS: error= 9.94D-07 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -472.384509582940 IErMin=12 ErrMin= 9.94D-07
|
|
ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 2.21D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.504D-06 0.113D-05-0.122D-04 0.310D-04-0.615D-04 0.752D-03
|
|
Coeff-Com: -0.886D-03-0.112D-01 0.490D-01 0.215D+00-0.162D+01 0.237D+01
|
|
Coeff: -0.504D-06 0.113D-05-0.122D-04 0.310D-04-0.615D-04 0.752D-03
|
|
Coeff: -0.886D-03-0.112D-01 0.490D-01 0.215D+00-0.162D+01 0.237D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=2.14D-07 MaxDP=2.94D-06 DE=-2.50D-10 OVMax= 5.81D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -472.384509583045 Delta-E= -0.000000000106 Rises=F Damp=F
|
|
DIIS: error= 1.29D-07 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -472.384509583045 IErMin=13 ErrMin= 1.29D-07
|
|
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-13 BMatP= 6.16D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.243D-06 0.562D-06-0.440D-06-0.751D-05 0.916D-05-0.840D-04
|
|
Coeff-Com: 0.436D-03 0.569D-03-0.732D-02-0.105D-01 0.203D+00-0.482D+00
|
|
Coeff-Com: 0.130D+01
|
|
Coeff: -0.243D-06 0.562D-06-0.440D-06-0.751D-05 0.916D-05-0.840D-04
|
|
Coeff: 0.436D-03 0.569D-03-0.732D-02-0.105D-01 0.203D+00-0.482D+00
|
|
Coeff: 0.130D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=3.26D-08 MaxDP=4.68D-07 DE=-1.06D-10 OVMax= 8.90D-07
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -472.384509583047 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 6.99D-09 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -472.384509583047 IErMin=14 ErrMin= 6.99D-09
|
|
ErrMax= 6.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-15 BMatP= 9.46D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.408D-07 0.764D-07 0.142D-06-0.413D-06 0.206D-05-0.306D-05
|
|
Coeff-Com: -0.473D-04 0.142D-03-0.426D-04-0.266D-02 0.107D-01 0.176D-02
|
|
Coeff-Com: -0.112D+00 0.110D+01
|
|
Coeff: -0.408D-07 0.764D-07 0.142D-06-0.413D-06 0.206D-05-0.306D-05
|
|
Coeff: -0.473D-04 0.142D-03-0.426D-04-0.266D-02 0.107D-01 0.176D-02
|
|
Coeff: -0.112D+00 0.110D+01
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
|
RMSDP=7.19D-10 MaxDP=1.54D-08 DE=-2.05D-12 OVMax= 2.58D-08
|
|
|
|
SCF Done: E(ROHF) = -472.384509583 A.U. after 14 cycles
|
|
NFock= 14 Conv=0.72D-09 -V/T= 2.0005
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.721696889758D+02 PE=-1.214652142510D+03 EE= 2.248455253329D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 05:19:46 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.86D-04
|
|
Largest core mixing into a valence orbital is 1.46D-04
|
|
Largest valence mixing into a core orbital is 5.30D-04
|
|
Largest core mixing into a valence orbital is 1.62D-04
|
|
Range of M.O.s used for correlation: 7 64
|
|
NBasis= 64 NAE= 13 NBE= 11 NFC= 6 NFV= 0
|
|
NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53
|
|
Singles contribution to E2= -0.8349132700D-02
|
|
Leave Link 801 at Wed Mar 27 05:19:47 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 33238465
|
|
LASXX= 157363 LTotXX= 157363 LenRXX= 157363
|
|
LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650
|
|
NonZer= 1196076 LenScr= 2359296 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3643309
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 5 LenV= 33238465
|
|
LASXX= 116060 LTotXX= 116060 LenRXX= 804750
|
|
LTotAB= 96438 MaxLAS= 804750 LenRXY= 96438
|
|
NonZer= 854340 LenScr= 1769472 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2670660
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1627217474D-01 E2= -0.5453820643D-01
|
|
alpha-beta T2 = 0.9073150774D-01 E2= -0.2870098065D+00
|
|
beta-beta T2 = 0.2465715907D-01 E2= -0.5503235831D-01
|
|
ANorm= 0.1066659296D+01
|
|
E2 = -0.4049295040D+00 EUMP2 = -0.47278943908701D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.47238450958D+03 E(PMP2)= -0.47278943909D+03
|
|
Leave Link 804 at Wed Mar 27 05:19:49 2019, MaxMem= 33554432 cpu: 2.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4112034.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= 0.30292990D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0972730D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3949706362
|
|
E3= 0.69600870D-02 EROMP3= -0.47278247900D+03
|
|
E4(SDQ)= -0.11282973D-01 ROMP4(SDQ)= -0.47279376197D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.39470457 E(Corr)= -472.77921416
|
|
NORM(A)= 0.10622407D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.5358280D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3931475065
|
|
DE(Corr)= -0.38738628 E(CORR)= -472.77189586 Delta= 7.32D-03
|
|
NORM(A)= 0.10612516D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.0432084D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3992691686
|
|
DE(Corr)= -0.39187224 E(CORR)= -472.77638182 Delta=-4.49D-03
|
|
NORM(A)= 0.10645150D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.8230378D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4061117836
|
|
DE(Corr)= -0.39574591 E(CORR)= -472.78025549 Delta=-3.87D-03
|
|
NORM(A)= 0.10743762D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.4999578D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4053826191
|
|
DE(Corr)= -0.40721435 E(CORR)= -472.79172394 Delta=-1.15D-02
|
|
NORM(A)= 0.10736703D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.1135678D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4054895814
|
|
DE(Corr)= -0.40523666 E(CORR)= -472.78974625 Delta= 1.98D-03
|
|
NORM(A)= 0.10745740D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.9206253D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4054227825
|
|
DE(Corr)= -0.40543200 E(CORR)= -472.78994159 Delta=-1.95D-04
|
|
NORM(A)= 0.10746808D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.7903673D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4054449373
|
|
DE(Corr)= -0.40545969 E(CORR)= -472.78996928 Delta=-2.77D-05
|
|
NORM(A)= 0.10746930D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.8451819D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4054414215
|
|
DE(Corr)= -0.40543619 E(CORR)= -472.78994577 Delta= 2.35D-05
|
|
NORM(A)= 0.10746945D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.7493037D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4054405377
|
|
DE(Corr)= -0.40544084 E(CORR)= -472.78995042 Delta=-4.65D-06
|
|
NORM(A)= 0.10746932D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.2343560D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4054409602
|
|
DE(Corr)= -0.40544037 E(CORR)= -472.78994996 Delta= 4.69D-07
|
|
NORM(A)= 0.10746943D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.6204547D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4054411558
|
|
DE(Corr)= -0.40544110 E(CORR)= -472.78995068 Delta=-7.26D-07
|
|
NORM(A)= 0.10746947D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.0347594D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4054412636
|
|
DE(Corr)= -0.40544116 E(CORR)= -472.78995074 Delta=-6.10D-08
|
|
NORM(A)= 0.10746952D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.4952724D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4054413273
|
|
DE(Corr)= -0.40544128 E(CORR)= -472.78995086 Delta=-1.18D-07
|
|
NORM(A)= 0.10746956D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.4868470D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4054413597
|
|
DE(Corr)= -0.40544133 E(CORR)= -472.78995092 Delta=-5.64D-08
|
|
NORM(A)= 0.10746958D+01
|
|
CI/CC converged in 15 iterations to DelEn=-5.64D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.50D-02
|
|
Time for triples= 46.57 seconds.
|
|
T4(CCSD)= -0.20790349D-01
|
|
T5(CCSD)= 0.10446036D-02
|
|
CCSD(T)= -0.47280969666D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 05:24:14 2019, MaxMem= 33554432 cpu: 55.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
|
(PI) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
|
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
|
(DLTA) (DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
|
(PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
|
The electronic state is 3-SG.
|
|
Alpha occ. eigenvalues -- -92.07611 -20.62277 -9.07067 -6.75879 -6.75879
|
|
Alpha occ. eigenvalues -- -6.74670 -1.42333 -0.94761 -0.64332 -0.64332
|
|
Alpha occ. eigenvalues -- -0.62522 -0.41266 -0.41266
|
|
Alpha virt. eigenvalues -- 0.14595 0.38096 0.38096 0.41662 0.45336
|
|
Alpha virt. eigenvalues -- 0.45336 0.47057 0.58028 0.58028 0.66717
|
|
Alpha virt. eigenvalues -- 0.83525 0.83525 1.02492 1.39901 1.57390
|
|
Alpha virt. eigenvalues -- 1.57390 1.66250 1.66250 1.73822 1.73822
|
|
Alpha virt. eigenvalues -- 1.78510 1.84263 1.84263 1.89177 1.89177
|
|
Alpha virt. eigenvalues -- 2.08496 2.08496 2.15355 2.15355 2.17802
|
|
Alpha virt. eigenvalues -- 2.48891 2.66085 2.66085 2.76900 3.88362
|
|
Alpha virt. eigenvalues -- 4.18579 4.18579 5.37723 5.53533 5.53533
|
|
Alpha virt. eigenvalues -- 5.60132 5.60132 5.78743 5.78743 5.96860
|
|
Alpha virt. eigenvalues -- 6.71928 6.71928 7.09423 7.09423 7.38733
|
|
Alpha virt. eigenvalues -- 9.17473
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -92.07611 -20.62277 -9.07067 -6.75879 -6.75879
|
|
1 1 O 1S 0.00000 0.97707 -0.00019 0.00054 0.00000
|
|
2 2S -0.00001 -0.00849 0.00041 -0.00053 0.00000
|
|
3 3S 0.00000 0.04309 0.00007 -0.00040 0.00000
|
|
4 4S -0.00009 0.00253 0.00108 -0.00264 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00183 0.00025 -0.00066 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00003 -0.00157 0.00063 -0.00076 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00005 0.00041 0.00068 -0.00152 0.00000
|
|
14 8D 0 0.00000 0.00009 0.00004 -0.00007 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00001 -0.00046 0.00018 0.00001 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00001 -0.00009 -0.00002 0.00011 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.99925 0.00004 -0.27691 -0.00136 0.00000
|
|
32 2S 0.00317 0.00041 0.98697 0.00603 0.00000
|
|
33 3S 0.00029 0.00125 -0.00820 0.00008 0.00000
|
|
34 4S -0.00064 -0.00072 0.06887 -0.00165 0.00000
|
|
35 5S -0.00002 -0.00058 0.00129 0.00182 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.97137
|
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ -0.00008 0.00005 -0.00392 0.97087 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00531
|
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ -0.00010 -0.00123 0.00117 -0.00658 0.00000
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.06129
|
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00007 0.00009 -0.00151 0.06240 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00173
|
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ -0.00001 0.00050 0.00008 0.00079 0.00000
|
|
48 10D 0 0.00004 0.00048 -0.00053 0.00122 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00050 0.00025 -0.00106 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00055
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 -0.00001 -0.00053 -0.00003 0.00013 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -6.74670 -1.42333 -0.94761 -0.64332 -0.64332
|
|
1 1 O 1S 0.00000 -0.18712 0.10128 -0.04041 0.00000
|
|
2 2S 0.00000 0.46053 -0.25698 0.10554 0.00000
|
|
3 3S 0.00000 0.12392 -0.07719 0.03688 0.00000
|
|
4 4S 0.00000 0.25934 -0.23852 0.12292 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.28287
|
|
6 5PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.06183 0.12430 -0.25948 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.36715
|
|
9 6PY 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.08994 0.15486 -0.33125 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.26467
|
|
12 7PY 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.01980 0.08595 -0.23643 0.00000
|
|
14 8D 0 0.00000 0.00600 0.00477 -0.00856 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00729
|
|
16 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01670 0.01433 -0.02953 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03107
|
|
21 9D-1 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00433 0.00242 -0.00552 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00587
|
|
26 10F-1 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.03281 0.06896 0.02120 0.00000
|
|
32 2S 0.00000 -0.12394 -0.25621 -0.08815 0.00000
|
|
33 3S 0.00000 0.23177 0.54354 0.15813 0.00000
|
|
34 4S 0.00000 0.02845 0.07680 0.02294 0.00000
|
|
35 5S 0.00000 0.06696 0.28612 0.30924 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.13547
|
|
37 6PY 0.97137 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.07791 -0.02400 -0.17851 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.28907
|
|
40 7PY -0.00531 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ 0.00000 -0.10846 0.06350 0.33618 0.00000
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.11944
|
|
43 8PY 0.06129 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00000 -0.06002 0.01921 0.16632 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.13349
|
|
46 9PY 0.00173 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00000 -0.00590 0.04024 0.07350 0.00000
|
|
48 10D 0 0.00000 0.02433 -0.01259 -0.02239 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.04729
|
|
50 10D-1 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.04147 -0.00143 -0.05609 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.04429
|
|
55 11D-1 -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 -0.01465 -0.00030 0.00972 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.02131
|
|
60 12F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.62522 -0.41266 -0.41266 0.14595 0.38096
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.07178 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.08047 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.03932 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.08117 0.00000
|
|
5 5PX 0.00000 0.00000 -0.21608 0.00000 -0.00723
|
|
6 5PY 0.28287 -0.21608 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.12692 0.00000
|
|
8 6PX 0.00000 0.00000 -0.26886 0.00000 0.00071
|
|
9 6PY 0.36715 -0.26886 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.19049 0.00000
|
|
11 7PX 0.00000 0.00000 -0.27524 0.00000 -0.11561
|
|
12 7PY 0.26467 -0.27524 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.50251 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.00059 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00037 0.00000 -0.00313
|
|
16 8D-1 0.00729 0.00037 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.03407 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.00566 0.00000 -0.02474
|
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21 9D-1 0.03107 -0.00566 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 0.00000 0.00347 0.00000
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25 10F+1 0.00000 0.00000 -0.00007 0.00000 -0.00042
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26 10F-1 0.00587 -0.00007 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 S 1S 0.00000 0.00000 0.00000 -0.01479 0.00000
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32 2S 0.00000 0.00000 0.00000 0.07525 0.00000
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33 3S 0.00000 0.00000 0.00000 -0.08419 0.00000
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34 4S 0.00000 0.00000 0.00000 0.01120 0.00000
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35 5S 0.00000 0.00000 0.00000 -0.89271 0.00000
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36 6PX 0.00000 0.00000 -0.21437 0.00000 0.13055
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37 6PY -0.13547 -0.21437 0.00000 0.00000 0.00000
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38 6PZ 0.00000 0.00000 0.00000 -0.08768 0.00000
|
|
39 7PX 0.00000 0.00000 0.52496 0.00000 -1.12360
|
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40 7PY 0.28907 0.52496 0.00000 0.00000 0.00000
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41 7PZ 0.00000 0.00000 0.00000 0.27149 0.00000
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42 8PX 0.00000 0.00000 0.20234 0.00000 -0.03597
|
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43 8PY 0.11944 0.20234 0.00000 0.00000 0.00000
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44 8PZ 0.00000 0.00000 0.00000 0.07529 0.00000
|
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45 9PX 0.00000 0.00000 0.33812 0.00000 1.42286
|
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46 9PY 0.13349 0.33812 0.00000 0.00000 0.00000
|
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47 9PZ 0.00000 0.00000 0.00000 1.23311 0.00000
|
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48 10D 0 0.00000 0.00000 0.00000 0.02555 0.00000
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49 10D+1 0.00000 0.00000 0.07596 0.00000 0.06002
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50 10D-1 -0.04729 0.07596 0.00000 0.00000 0.00000
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51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 11D 0 0.00000 0.00000 0.00000 0.12199 0.00000
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54 11D+1 0.00000 0.00000 0.04740 0.00000 0.02746
|
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55 11D-1 -0.04429 0.04740 0.00000 0.00000 0.00000
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 12F 0 0.00000 0.00000 0.00000 0.01337 0.00000
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59 12F+1 0.00000 0.00000 -0.01774 0.00000 0.00128
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60 12F-1 0.02131 -0.01774 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.38096 0.41662 0.45336 0.45336 0.47057
|
|
1 1 O 1S 0.00000 0.01811 0.02878 0.00000 0.00000
|
|
2 2S 0.00000 -0.06245 0.09095 0.00000 0.00000
|
|
3 3S 0.00000 -0.00113 0.03042 0.00000 0.00000
|
|
4 4S 0.00000 -0.52194 -2.30875 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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6 5PY -0.00723 0.00000 0.00000 0.00000 0.00000
|
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7 5PZ 0.00000 0.01019 0.19892 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00071 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.05471 0.13480 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.11561 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.50609 -1.05314 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00933 0.01255 0.00000 0.00000
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 -0.00313 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00314
|
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18 8D-2 0.00000 0.00000 0.00000 0.00314 0.00000
|
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19 9D 0 0.00000 -0.11031 -0.20282 0.00000 0.00000
|
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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21 9D-1 -0.02474 0.00000 0.00000 0.00000 0.00000
|
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.03217
|
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23 9D-2 0.00000 0.00000 0.00000 0.03217 0.00000
|
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24 10F 0 0.00000 -0.00810 -0.01387 0.00000 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 -0.00042 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00179
|
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28 10F-2 0.00000 0.00000 0.00000 0.00179 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 S 1S 0.00000 -0.06662 -0.04069 0.00000 0.00000
|
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32 2S 0.00000 -0.10346 -0.01403 0.00000 0.00000
|
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33 3S 0.00000 -1.28597 -0.71647 0.00000 0.00000
|
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34 4S 0.00000 -0.09204 -0.17858 0.00000 0.00000
|
|
35 5S 0.00000 2.02830 2.38870 0.00000 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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37 6PY 0.13055 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.07267 -0.15597 0.00000 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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40 7PY -1.12360 0.00000 0.00000 0.00000 0.00000
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|
41 7PZ 0.00000 -1.03808 -0.03075 0.00000 0.00000
|
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42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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43 8PY -0.03597 0.00000 0.00000 0.00000 0.00000
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44 8PZ 0.00000 0.03183 0.21672 0.00000 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9PY 1.42286 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00000 0.53596 -1.67496 0.00000 0.00000
|
|
48 10D 0 0.00000 0.01744 1.03006 0.00000 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 10D-1 0.06002 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.89802
|
|
52 10D-2 0.00000 0.00000 0.00000 0.89802 0.00000
|
|
53 11D 0 0.00000 -0.01780 0.08684 0.00000 0.00000
|
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54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 11D-1 0.02746 0.00000 0.00000 0.00000 0.00000
|
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.14933
|
|
57 11D-2 0.00000 0.00000 0.00000 0.14933 0.00000
|
|
58 12F 0 0.00000 -0.05086 -0.14969 0.00000 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 12F-1 0.00128 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.00308
|
|
62 12F-2 0.00000 0.00000 0.00000 -0.00308 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.58028 0.58028 0.66717 0.83525 0.83525
|
|
1 1 O 1S 0.00000 0.00000 -0.06551 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.19049 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.03153 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.45930 0.00000 0.00000
|
|
5 5PX 0.14615 0.00000 0.00000 -0.21271 0.00000
|
|
6 5PY 0.00000 0.14615 0.00000 0.00000 -0.21271
|
|
7 5PZ 0.00000 0.00000 -0.02283 0.00000 0.00000
|
|
8 6PX 0.26472 0.00000 0.00000 -0.74385 0.00000
|
|
9 6PY 0.00000 0.26472 0.00000 0.00000 -0.74385
|
|
10 6PZ 0.00000 0.00000 -0.12877 0.00000 0.00000
|
|
11 7PX 0.30198 0.00000 0.00000 1.58470 0.00000
|
|
12 7PY 0.00000 0.30198 0.00000 0.00000 1.58470
|
|
13 7PZ 0.00000 0.00000 1.96787 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.03823 0.00000 0.00000
|
|
15 8D+1 -0.01533 0.00000 0.00000 -0.01871 0.00000
|
|
16 8D-1 0.00000 -0.01533 0.00000 0.00000 -0.01871
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.11873 0.00000 0.00000
|
|
20 9D+1 -0.00645 0.00000 0.00000 -0.01194 0.00000
|
|
21 9D-1 0.00000 -0.00645 0.00000 0.00000 -0.01194
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.01318 0.00000 0.00000
|
|
25 10F+1 0.00197 0.00000 0.00000 0.00436 0.00000
|
|
26 10F-1 0.00000 0.00197 0.00000 0.00000 0.00436
|
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 -0.04498 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.09119 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.91183 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.01605 0.00000 0.00000
|
|
35 5S 0.00000 0.00000 -0.84032 0.00000 0.00000
|
|
36 6PX 0.00485 0.00000 0.00000 -0.01909 0.00000
|
|
37 6PY 0.00000 0.00485 0.00000 0.00000 -0.01909
|
|
38 6PZ 0.00000 0.00000 -0.07218 0.00000 0.00000
|
|
39 7PX 0.09426 0.00000 0.00000 -0.03214 0.00000
|
|
40 7PY 0.00000 0.09426 0.00000 0.00000 -0.03214
|
|
41 7PZ 0.00000 0.00000 1.45541 0.00000 0.00000
|
|
42 8PX -0.01771 0.00000 0.00000 0.04139 0.00000
|
|
43 8PY 0.00000 -0.01771 0.00000 0.00000 0.04139
|
|
44 8PZ 0.00000 0.00000 -0.01781 0.00000 0.00000
|
|
45 9PX -0.33903 0.00000 0.00000 -0.56167 0.00000
|
|
46 9PY 0.00000 -0.33903 0.00000 0.00000 -0.56167
|
|
47 9PZ 0.00000 0.00000 0.06196 0.00000 0.00000
|
|
48 10D 0 0.00000 0.00000 -0.77768 0.00000 0.00000
|
|
49 10D+1 0.98181 0.00000 0.00000 0.38932 0.00000
|
|
50 10D-1 0.00000 0.98181 0.00000 0.00000 0.38932
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 -0.06729 0.00000 0.00000
|
|
54 11D+1 0.16748 0.00000 0.00000 0.05042 0.00000
|
|
55 11D-1 0.00000 0.16748 0.00000 0.00000 0.05042
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 0.05839 0.00000 0.00000
|
|
59 12F+1 0.01715 0.00000 0.00000 -0.09339 0.00000
|
|
60 12F-1 0.00000 0.01715 0.00000 0.00000 -0.09339
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.02492 1.39901 1.57390 1.57390 1.66250
|
|
1 1 O 1S 0.03082 -0.01178 0.00000 0.00000 0.00000
|
|
2 2S -0.37393 -1.30104 0.00000 0.00000 0.00000
|
|
3 3S -0.08422 -0.29676 0.00000 0.00000 0.00000
|
|
4 4S -0.62962 3.89358 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.11226
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.24495 0.09069 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13361
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.70803 0.32755 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.49114
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.50302 1.03772 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00507 -0.02252 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00369
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.01057 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.01057 0.00000 0.00000
|
|
19 9D 0 0.02128 -0.18035 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.52184
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.73146 0.00000
|
|
23 9D-2 0.00000 0.00000 0.73146 0.00000 0.00000
|
|
24 10F 0 0.00723 0.00995 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01678
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.01476 0.00000
|
|
28 10F-2 0.00000 0.00000 0.01476 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S -0.00319 0.00355 0.00000 0.00000 0.00000
|
|
32 2S -0.16059 0.05556 0.00000 0.00000 0.00000
|
|
33 3S -0.36217 0.18134 0.00000 0.00000 0.00000
|
|
34 4S -0.00111 0.09162 0.00000 0.00000 0.00000
|
|
35 5S 0.72798 -2.21276 0.00000 0.00000 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.01828
|
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.12496 -0.06775 0.00000 0.00000 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.15409
|
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ -0.28475 0.65999 0.00000 0.00000 0.00000
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.01185
|
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ -0.13591 0.11274 0.00000 0.00000 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.15720
|
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ -0.41508 1.27898 0.00000 0.00000 0.00000
|
|
48 10D 0 1.07823 -0.60826 0.00000 0.00000 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.90323
|
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
52 10D-2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
53 11D 0 -0.00383 -0.30732 0.00000 0.00000 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.75948
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 -0.20499 0.00000
|
|
57 11D-2 0.00000 0.00000 -0.20499 0.00000 0.00000
|
|
58 12F 0 0.15930 0.23476 0.00000 0.00000 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.43535
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 -0.53382 0.00000
|
|
62 12F-2 0.00000 0.00000 -0.53382 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.66250 1.73822 1.73822 1.78510 1.84263
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.03472 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.66274 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.24687 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 4.03740 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.11226 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.06968 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY -0.13361 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.38147 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.49114 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 1.47538 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00482 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00369 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00211 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.00211 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.50341 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.52184 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.07464 0.00000 0.00000
|
|
23 9D-2 0.00000 0.07464 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.01909 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.01678 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.01380 0.00000 0.00000
|
|
28 10F-2 0.00000 0.01380 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00968
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 0.00000 -0.01563 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.04504 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.32782 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.18261 0.00000
|
|
35 5S 0.00000 0.00000 0.00000 -2.33572 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PY 0.01828 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.00000 0.00000 0.01996 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PY -0.15409 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ 0.00000 0.00000 0.00000 1.54361 0.00000
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8PY -0.01185 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00000 0.00000 0.00000 -0.17169 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9PY -0.15720 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00000 0.00000 0.00000 1.20136 0.00000
|
|
48 10D 0 0.00000 0.00000 0.00000 -1.93254 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 10D-1 0.90323 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 -0.85443 0.00000 0.00000
|
|
52 10D-2 0.00000 -0.85443 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 0.00000 1.03428 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 11D-1 -0.75948 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 1.21037 0.00000 0.00000
|
|
57 11D-2 0.00000 1.21037 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 0.00000 0.32651 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 12F-1 0.43535 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 -0.19329 0.00000 0.00000
|
|
62 12F-2 0.00000 -0.19329 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.99971
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.84263 1.89177 1.89177 2.08496 2.08496
|
|
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 5PX 0.00000 -0.02712 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.02712 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.13816 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.13816 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.19315 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.19315 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.01453 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.01453 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00545
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.00545 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.33632 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.33632 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.73876
|
|
23 9D-2 0.00000 0.00000 0.00000 0.73876 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.04340 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.04340 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.01699
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.01699 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00968 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PX 0.00000 0.04521 0.00000 0.00000 0.00000
|
|
37 6PY 0.00000 0.00000 0.04521 0.00000 0.00000
|
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PX 0.00000 0.00775 0.00000 0.00000 0.00000
|
|
40 7PY 0.00000 0.00000 0.00775 0.00000 0.00000
|
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 8PX 0.00000 -0.11038 0.00000 0.00000 0.00000
|
|
43 8PY 0.00000 0.00000 -0.11038 0.00000 0.00000
|
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9PX 0.00000 0.10818 0.00000 0.00000 0.00000
|
|
46 9PY 0.00000 0.00000 0.10818 0.00000 0.00000
|
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D+1 0.00000 -0.73308 0.00000 0.00000 0.00000
|
|
50 10D-1 0.00000 0.00000 -0.73308 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 -0.24269
|
|
52 10D-2 0.00000 0.00000 0.00000 -0.24269 0.00000
|
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D+1 0.00000 1.00588 0.00000 0.00000 0.00000
|
|
55 11D-1 0.00000 0.00000 1.00588 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.16618
|
|
57 11D-2 0.00000 0.00000 0.00000 0.16618 0.00000
|
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 12F+1 0.00000 0.45546 0.00000 0.00000 0.00000
|
|
60 12F-1 0.00000 0.00000 0.45546 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.84558
|
|
62 12F-2 0.00000 0.00000 0.00000 0.84558 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.99971 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.15355 2.15355 2.17802 2.48891 2.66085
|
|
1 1 O 1S 0.00000 0.00000 0.01379 -0.02886 0.00000
|
|
2 2S 0.00000 0.00000 -0.62689 -0.19801 0.00000
|
|
3 3S 0.00000 0.00000 -0.19595 -0.13656 0.00000
|
|
4 4S 0.00000 0.00000 1.37429 3.49331 0.00000
|
|
5 5PX 0.01115 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.01115 0.00000 0.00000 0.15920
|
|
7 5PZ 0.00000 0.00000 -0.07453 0.25748 0.00000
|
|
8 6PX 0.02324 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.02324 0.00000 0.00000 0.01830
|
|
10 6PZ 0.00000 0.00000 -0.21948 0.65368 0.00000
|
|
11 7PX -0.18230 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.18230 0.00000 0.00000 0.79936
|
|
13 7PZ 0.00000 0.00000 0.91443 1.75767 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00879 -0.04365 0.00000
|
|
15 8D+1 0.00199 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00199 0.00000 0.00000 -0.01562
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.04251 1.33050 0.00000
|
|
20 9D+1 -0.18024 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.18024 0.00000 0.00000 1.21939
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.03182 0.04958 0.00000
|
|
25 10F+1 0.01359 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.01359 0.00000 0.00000 0.00074
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 -0.00681 -0.04510 0.00000
|
|
32 2S 0.00000 0.00000 -0.03357 0.43669 0.00000
|
|
33 3S 0.00000 0.00000 -0.19255 -0.24924 0.00000
|
|
34 4S 0.00000 0.00000 -0.00781 -0.64796 0.00000
|
|
35 5S 0.00000 0.00000 -0.67318 -2.21687 0.00000
|
|
36 6PX -0.62343 0.00000 0.00000 0.00000 0.00000
|
|
37 6PY 0.00000 -0.62343 0.00000 0.00000 -0.17248
|
|
38 6PZ 0.00000 0.00000 0.45731 0.25262 0.00000
|
|
39 7PX -1.79557 0.00000 0.00000 0.00000 0.00000
|
|
40 7PY 0.00000 -1.79557 0.00000 0.00000 -0.95705
|
|
41 7PZ 0.00000 0.00000 1.74904 3.07010 0.00000
|
|
42 8PX 1.82363 0.00000 0.00000 0.00000 0.00000
|
|
43 8PY 0.00000 1.82363 0.00000 0.00000 0.60262
|
|
44 8PZ 0.00000 0.00000 -1.32726 -0.91392 0.00000
|
|
45 9PX 0.75069 0.00000 0.00000 0.00000 0.00000
|
|
46 9PY 0.00000 0.75069 0.00000 0.00000 -0.08281
|
|
47 9PZ 0.00000 0.00000 -0.23868 0.35031 0.00000
|
|
48 10D 0 0.00000 0.00000 -0.01945 -0.97282 0.00000
|
|
49 10D+1 -0.17403 0.00000 0.00000 0.00000 0.00000
|
|
50 10D-1 0.00000 -0.17403 0.00000 0.00000 0.82685
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 -0.07066 -0.66976 0.00000
|
|
54 11D+1 0.04371 0.00000 0.00000 0.00000 0.00000
|
|
55 11D-1 0.00000 0.04371 0.00000 0.00000 -0.00204
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 -0.73547 0.80768 0.00000
|
|
59 12F+1 0.26684 0.00000 0.00000 0.00000 0.00000
|
|
60 12F-1 0.00000 0.26684 0.00000 0.00000 -1.02456
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.66085 2.76900 3.88362 4.18579 4.18579
|
|
1 1 O 1S 0.00000 0.00676 0.02279 0.00000 0.00000
|
|
2 2S 0.00000 0.65270 0.01262 0.00000 0.00000
|
|
3 3S 0.00000 0.15619 0.00820 0.00000 0.00000
|
|
4 4S 0.00000 0.59169 -1.18194 0.00000 0.00000
|
|
5 5PX 0.15920 0.00000 0.00000 -1.23056 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -1.23056
|
|
7 5PZ 0.00000 -0.05435 -0.64493 0.00000 0.00000
|
|
8 6PX 0.01830 0.00000 0.00000 1.51314 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 1.51314
|
|
10 6PZ 0.00000 0.76493 0.37497 0.00000 0.00000
|
|
11 7PX 0.79936 0.00000 0.00000 -0.56926 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.56926
|
|
13 7PZ 0.00000 -0.21589 -1.02730 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.02513 0.00995 0.00000 0.00000
|
|
15 8D+1 -0.01562 0.00000 0.00000 -0.00165 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00165
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.55119 -0.33581 0.00000 0.00000
|
|
20 9D+1 1.21939 0.00000 0.00000 0.15862 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.15862
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.08970 -0.13705 0.00000 0.00000
|
|
25 10F+1 0.00074 0.00000 0.00000 -0.06623 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.06623
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.01233 0.01538 0.00000 0.00000
|
|
32 2S 0.00000 0.35868 2.22440 0.00000 0.00000
|
|
33 3S 0.00000 0.80710 3.30156 0.00000 0.00000
|
|
34 4S 0.00000 -0.25217 -3.19878 0.00000 0.00000
|
|
35 5S 0.00000 -1.09420 -0.43160 0.00000 0.00000
|
|
36 6PX -0.17248 0.00000 0.00000 -0.03300 0.00000
|
|
37 6PY 0.00000 0.00000 0.00000 0.00000 -0.03300
|
|
38 6PZ 0.00000 0.42809 -0.12992 0.00000 0.00000
|
|
39 7PX -0.95705 0.00000 0.00000 -0.22466 0.00000
|
|
40 7PY 0.00000 0.00000 0.00000 0.00000 -0.22466
|
|
41 7PZ 0.00000 1.56259 -1.16992 0.00000 0.00000
|
|
42 8PX 0.60262 0.00000 0.00000 0.13760 0.00000
|
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.13760
|
|
44 8PZ 0.00000 -1.44108 0.44426 0.00000 0.00000
|
|
45 9PX -0.08281 0.00000 0.00000 0.16498 0.00000
|
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.16498
|
|
47 9PZ 0.00000 0.14389 -0.09599 0.00000 0.00000
|
|
48 10D 0 0.00000 -1.05867 0.41329 0.00000 0.00000
|
|
49 10D+1 0.82685 0.00000 0.00000 0.08159 0.00000
|
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.08159
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.43878 0.05209 0.00000 0.00000
|
|
54 11D+1 -0.00204 0.00000 0.00000 0.05684 0.00000
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.05684
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.76651 -0.24922 0.00000 0.00000
|
|
59 12F+1 -1.02456 0.00000 0.00000 -0.26652 0.00000
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.26652
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 5.37723 5.53533 5.53533 5.60132 5.60132
|
|
1 1 O 1S -0.12029 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.26379 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.08848 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.91031 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.99143 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 2.23493 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 1.24523 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.03199 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.08666 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.08666
|
|
19 9D 0 0.86477 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.00456 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00456
|
|
24 10F 0 -0.35029 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 1.00759 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 1.00759
|
|
29 10F+3 0.00000 1.00027 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 1.00027 0.00000 0.00000
|
|
31 2 S 1S -0.03944 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -1.58983 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -2.83197 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 2.48556 0.00000 0.00000 0.00000 0.00000
|
|
35 5S -1.50108 0.00000 0.00000 0.00000 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.20553 0.00000 0.00000 0.00000 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ 3.10104 0.00000 0.00000 0.00000 0.00000
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ -0.88314 0.00000 0.00000 0.00000 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.67699 0.00000 0.00000 0.00000 0.00000
|
|
48 10D 0 -1.56985 0.00000 0.00000 0.00000 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 -0.05641 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 -0.05641
|
|
53 11D 0 -0.33335 0.00000 0.00000 0.00000 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 -0.00783 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00783
|
|
58 12F 0 0.76190 0.00000 0.00000 0.00000 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.16342 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.16342
|
|
63 12F+3 0.00000 -0.03473 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 -0.03473 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 5.78743 5.78743 5.96860 6.71928 6.71928
|
|
1 1 O 1S 0.00000 0.00000 -0.13778 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.35050 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.17700 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.86205 0.00000 0.00000
|
|
5 5PX 0.00000 -0.11306 0.00000 0.00000 0.00000
|
|
6 5PY -0.11306 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.51012 0.00000 0.00000
|
|
8 6PX 0.00000 0.18476 0.00000 0.00000 0.00000
|
|
9 6PY 0.18476 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 1.09763 0.00000 0.00000
|
|
11 7PX 0.00000 0.09250 0.00000 0.00000 0.00000
|
|
12 7PY 0.09250 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.57830 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.41722 0.00000 0.00000
|
|
15 8D+1 0.00000 0.28705 0.00000 0.00000 0.00000
|
|
16 8D-1 0.28705 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.16693 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.16693
|
|
19 9D 0 0.00000 0.00000 0.37303 0.00000 0.00000
|
|
20 9D+1 0.00000 0.09228 0.00000 0.00000 0.00000
|
|
21 9D-1 0.09228 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.61889 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.61889
|
|
24 10F 0 0.00000 0.00000 0.91000 0.00000 0.00000
|
|
25 10F+1 0.00000 1.00323 0.00000 0.00000 0.00000
|
|
26 10F-1 1.00323 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.09011 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.09011
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 -0.02744 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.40725 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -1.05646 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.63127 0.00000 0.00000
|
|
35 5S 0.00000 0.00000 -0.69228 0.00000 0.00000
|
|
36 6PX 0.00000 0.00155 0.00000 0.00000 0.00000
|
|
37 6PY 0.00155 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.00000 -0.05892 0.00000 0.00000
|
|
39 7PX 0.00000 -0.20480 0.00000 0.00000 0.00000
|
|
40 7PY -0.20480 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ 0.00000 0.00000 1.11611 0.00000 0.00000
|
|
42 8PX 0.00000 0.04538 0.00000 0.00000 0.00000
|
|
43 8PY 0.04538 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00000 0.00000 0.06013 0.00000 0.00000
|
|
45 9PX 0.00000 0.02544 0.00000 0.00000 0.00000
|
|
46 9PY 0.02544 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00000 0.00000 0.35459 0.00000 0.00000
|
|
48 10D 0 0.00000 0.00000 -0.52163 0.00000 0.00000
|
|
49 10D+1 0.00000 0.10060 0.00000 0.00000 0.00000
|
|
50 10D-1 0.10060 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.08125 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.08125
|
|
53 11D 0 0.00000 0.00000 -0.45804 0.00000 0.00000
|
|
54 11D+1 0.00000 0.17481 0.00000 0.00000 0.00000
|
|
55 11D-1 0.17481 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 -0.01890 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 -0.01890
|
|
58 12F 0 0.00000 0.00000 0.43696 0.00000 0.00000
|
|
59 12F+1 0.00000 -0.31144 0.00000 0.00000 0.00000
|
|
60 12F-1 -0.31144 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 -0.09630 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 -0.09630
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64
|
|
V V V V
|
|
Eigenvalues -- 7.09423 7.09423 7.38733 9.17473
|
|
1 1 O 1S 0.00000 0.00000 0.07924 1.32763
|
|
2 2S 0.00000 0.00000 -0.00522 3.70315
|
|
3 3S 0.00000 0.00000 -0.33667 -2.53591
|
|
4 4S 0.00000 0.00000 2.17401 -2.65783
|
|
5 5PX 0.00000 0.04664 0.00000 0.00000
|
|
6 5PY 0.04664 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.38305 -0.16752
|
|
8 6PX 0.00000 -0.09430 0.00000 0.00000
|
|
9 6PY -0.09430 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.92179 0.58565
|
|
11 7PX 0.00000 -0.34575 0.00000 0.00000
|
|
12 7PY -0.34575 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 1.13005 -0.79950
|
|
14 8D 0 0.00000 0.00000 -1.15877 0.19431
|
|
15 8D+1 0.00000 1.18019 0.00000 0.00000
|
|
16 8D-1 1.18019 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.38960 -0.09274
|
|
20 9D+1 0.00000 -0.95510 0.00000 0.00000
|
|
21 9D-1 -0.95510 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.45442 0.05342
|
|
25 10F+1 0.00000 -0.33548 0.00000 0.00000
|
|
26 10F-1 -0.33548 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 -0.03825 -0.00992
|
|
32 2S 0.00000 0.00000 -0.61970 -0.27451
|
|
33 3S 0.00000 0.00000 -1.62560 -0.50942
|
|
34 4S 0.00000 0.00000 0.79853 0.46998
|
|
35 5S 0.00000 0.00000 -0.74049 1.10220
|
|
36 6PX 0.00000 0.01720 0.00000 0.00000
|
|
37 6PY 0.01720 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.00000 -0.01397 -0.00592
|
|
39 7PX 0.00000 0.34532 0.00000 0.00000
|
|
40 7PY 0.34532 0.00000 0.00000 0.00000
|
|
41 7PZ 0.00000 0.00000 1.62996 0.11540
|
|
42 8PX 0.00000 -0.10203 0.00000 0.00000
|
|
43 8PY -0.10203 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00000 0.00000 0.02557 -0.11885
|
|
45 9PX 0.00000 0.07442 0.00000 0.00000
|
|
46 9PY 0.07442 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00000 0.00000 0.23696 -0.63051
|
|
48 10D 0 0.00000 0.00000 -0.57027 0.00576
|
|
49 10D+1 0.00000 -0.37471 0.00000 0.00000
|
|
50 10D-1 -0.37471 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 -0.48742 -0.19278
|
|
54 11D+1 0.00000 -0.08351 0.00000 0.00000
|
|
55 11D-1 -0.08351 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 0.30706 0.36869
|
|
59 12F+1 0.00000 0.32068 0.00000 0.00000
|
|
60 12F-1 0.32068 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00157
|
|
2 2S -0.12476 0.28934
|
|
3 3S 0.00960 0.08043 0.02453
|
|
4 4S -0.07518 0.19368 0.05519 0.13927
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12671
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.01329 -0.03087 -0.01142 -0.04550 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.16195
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.01071 -0.03333 -0.01309 -0.05433 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13434
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.01495 -0.03792 -0.01288 -0.04442 0.00000
|
|
14 8D 0 -0.00021 0.00063 0.00006 -0.00063 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00093 0.00089 -0.00015 -0.00272 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01001
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00043 0.00079 0.00014 -0.00013 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00168
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00008 -0.00050 -0.00049 -0.00572 0.00000
|
|
32 2S 0.00102 -0.00014 0.00125 0.01918 0.00000
|
|
33 3S 0.00651 -0.01627 -0.00735 -0.05011 0.00000
|
|
34 4S 0.00081 -0.00418 -0.00158 -0.00804 0.00000
|
|
35 5S 0.00339 -0.01005 -0.00241 -0.01287 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00807
|
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ -0.00922 0.02269 0.00453 0.00142 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.03167
|
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ 0.01193 -0.03077 -0.00599 -0.00193 0.00000
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.00993
|
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00657 -0.01506 -0.00281 0.00013 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.03530
|
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00270 -0.00531 -0.00111 -0.00209 0.00000
|
|
48 10D 0 -0.00445 0.01207 0.00318 0.00656 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02979
|
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 -0.00515 0.01354 0.00320 0.00420 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.02277
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00181 -0.00564 -0.00146 -0.00254 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00986
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12671
|
|
7 5PZ 0.00000 0.08661
|
|
8 6PX 0.00000 0.00000 0.20709
|
|
9 6PY 0.16195 0.00000 0.00000 0.20709
|
|
10 6PZ 0.00000 0.11076 0.00000 0.00000 0.14180
|
|
11 7PX 0.00000 0.00000 0.17118 0.00000 0.00000
|
|
12 7PY 0.13434 0.00000 0.00000 0.17118 0.00000
|
|
13 7PZ 0.00000 0.07326 0.00000 0.00000 0.09341
|
|
14 8D 0 0.00000 0.00319 0.00000 0.00000 0.00411
|
|
15 8D+1 0.00000 0.00000 0.00258 0.00000 0.00000
|
|
16 8D-1 0.00198 0.00000 0.00000 0.00258 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01048 0.00000 0.00000 0.01350
|
|
20 9D+1 0.00000 0.00000 0.01293 0.00000 0.00000
|
|
21 9D-1 0.01001 0.00000 0.00000 0.01293 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00200 0.00000 0.00000 0.00259
|
|
25 10F+1 0.00000 0.00000 0.00217 0.00000 0.00000
|
|
26 10F-1 0.00168 0.00000 0.00000 0.00217 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00503 0.00000 0.00000 0.00641
|
|
32 2S 0.00000 -0.01639 0.00000 0.00000 -0.02101
|
|
33 3S 0.00000 0.04086 0.00000 0.00000 0.05263
|
|
34 4S 0.00000 0.00537 0.00000 0.00000 0.00690
|
|
35 5S 0.00000 -0.04054 0.00000 0.00000 -0.05210
|
|
36 6PX 0.00000 0.00000 0.00813 0.00000 0.00000
|
|
37 6PY 0.00807 0.00000 0.00000 0.00813 0.00000
|
|
38 6PZ 0.00000 0.04752 0.00000 0.00000 0.06168
|
|
39 7PX 0.00000 0.00000 -0.03501 0.00000 0.00000
|
|
40 7PY -0.03167 0.00000 0.00000 -0.03501 0.00000
|
|
41 7PZ 0.00000 -0.08604 0.00000 0.00000 -0.11127
|
|
42 8PX 0.00000 0.00000 -0.01053 0.00000 0.00000
|
|
43 8PY -0.00993 0.00000 0.00000 -0.01053 0.00000
|
|
44 8PZ 0.00000 -0.04452 0.00000 0.00000 -0.05756
|
|
45 9PX 0.00000 0.00000 -0.04189 0.00000 0.00000
|
|
46 9PY -0.03530 0.00000 0.00000 -0.04189 0.00000
|
|
47 9PZ 0.00000 -0.01444 0.00000 0.00000 -0.01865
|
|
48 10D 0 0.00000 0.00575 0.00000 0.00000 0.00765
|
|
49 10D+1 0.00000 0.00000 -0.03779 0.00000 0.00000
|
|
50 10D-1 -0.02979 0.00000 0.00000 -0.03779 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.01694 0.00000 0.00000 0.02209
|
|
54 11D+1 0.00000 0.00000 -0.02901 0.00000 0.00000
|
|
55 11D-1 -0.02277 0.00000 0.00000 -0.02901 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 -0.00347 0.00000 0.00000 -0.00458
|
|
59 12F+1 0.00000 0.00000 0.01259 0.00000 0.00000
|
|
60 12F-1 0.00986 0.00000 0.00000 0.01259 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.14581
|
|
12 7PY 0.00000 0.14581
|
|
13 7PZ 0.00000 0.00000 0.06368
|
|
14 8D 0 0.00000 0.00000 0.00255 0.00013
|
|
15 8D+1 0.00183 0.00000 0.00000 0.00000 0.00005
|
|
16 8D-1 0.00000 0.00183 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00854 0.00042 0.00000
|
|
20 9D+1 0.00978 0.00000 0.00000 0.00000 0.00022
|
|
21 9D-1 0.00000 0.00978 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00160 0.00008 0.00000
|
|
25 10F+1 0.00157 0.00000 0.00000 0.00000 0.00004
|
|
26 10F-1 0.00000 0.00157 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 0.00133 0.00033 0.00000
|
|
32 2S 0.00000 0.00000 -0.00298 -0.00117 0.00000
|
|
33 3S 0.00000 0.00000 0.01391 0.00263 0.00000
|
|
34 4S 0.00000 0.00000 0.00179 0.00034 0.00000
|
|
35 5S 0.00000 0.00000 -0.04720 -0.00088 0.00000
|
|
36 6PX 0.02320 0.00000 0.00000 0.00000 -0.00102
|
|
37 6PY 0.00000 0.02320 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.00000 0.04021 0.00181 0.00000
|
|
39 7PX -0.06798 0.00000 0.00000 0.00000 0.00230
|
|
40 7PY 0.00000 -0.06798 0.00000 0.00000 0.00000
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41 7PZ 0.00000 0.00000 -0.07616 -0.00323 0.00000
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42 8PX -0.02407 0.00000 0.00000 0.00000 0.00095
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43 8PY 0.00000 -0.02407 0.00000 0.00000 0.00000
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44 8PZ 0.00000 0.00000 -0.03896 -0.00170 0.00000
|
|
45 9PX -0.05773 0.00000 0.00000 0.00000 0.00110
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46 9PY 0.00000 -0.05773 0.00000 0.00000 0.00000
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47 9PZ 0.00000 0.00000 -0.01404 -0.00047 0.00000
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48 10D 0 0.00000 0.00000 0.00469 0.00028 0.00000
|
|
49 10D+1 -0.03342 0.00000 0.00000 0.00000 -0.00032
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50 10D-1 0.00000 -0.03342 0.00000 0.00000 0.00000
|
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51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 11D 0 0.00000 0.00000 0.01396 0.00072 0.00000
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54 11D+1 -0.02477 0.00000 0.00000 0.00000 -0.00031
|
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55 11D-1 0.00000 -0.02477 0.00000 0.00000 0.00000
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 12F 0 0.00000 0.00000 -0.00261 -0.00017 0.00000
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59 12F+1 0.01052 0.00000 0.00000 0.00000 0.00015
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60 12F-1 0.00000 0.01052 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
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16 8D-1 0.00005
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17 8D+2 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00000 0.00136
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00100
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21 9D-1 0.00022 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 0.00000 0.00027 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00018
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26 10F-1 0.00004 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 S 1S 0.00000 0.00000 0.00000 0.00085 0.00000
|
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32 2S 0.00000 0.00000 0.00000 -0.00296 0.00000
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33 3S 0.00000 0.00000 0.00000 0.00699 0.00000
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34 4S 0.00000 0.00000 0.00000 0.00091 0.00000
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|
35 5S 0.00000 0.00000 0.00000 -0.00391 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00283
|
|
37 6PY -0.00102 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.00000 0.00000 0.00623 0.00000
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39 7PX 0.00000 0.00000 0.00000 0.00000 0.00601
|
|
40 7PY 0.00230 0.00000 0.00000 0.00000 0.00000
|
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41 7PZ 0.00000 0.00000 0.00000 -0.01083 0.00000
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42 8PX 0.00000 0.00000 0.00000 0.00000 0.00258
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43 8PY 0.00095 0.00000 0.00000 0.00000 0.00000
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44 8PZ 0.00000 0.00000 0.00000 -0.00564 0.00000
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45 9PX 0.00000 0.00000 0.00000 0.00000 0.00223
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46 9PY 0.00110 0.00000 0.00000 0.00000 0.00000
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47 9PZ 0.00000 0.00000 0.00000 -0.00169 0.00000
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48 10D 0 0.00000 0.00000 0.00000 0.00089 0.00000
|
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49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00190
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50 10D-1 -0.00032 0.00000 0.00000 0.00000 0.00000
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51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 11D 0 0.00000 0.00000 0.00000 0.00233 0.00000
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54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00164
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55 11D-1 -0.00031 0.00000 0.00000 0.00000 0.00000
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 12F 0 0.00000 0.00000 0.00000 -0.00054 0.00000
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59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00076
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60 12F-1 0.00015 0.00000 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
|
21 9D-1 0.00100
|
|
22 9D+2 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00006
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
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26 10F-1 0.00018 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 S 1S 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00069 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00145 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
35 5S 0.00000 0.00000 0.00000 -0.00072 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
37 6PY -0.00283 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.00000 0.00000 0.00137 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
40 7PY 0.00601 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ 0.00000 0.00000 0.00000 -0.00217 0.00000
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
43 8PY 0.00258 0.00000 0.00000 0.00000 0.00000
|
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44 8PZ 0.00000 0.00000 0.00000 -0.00112 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00076
|
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46 9PY 0.00223 0.00000 0.00000 0.00000 0.00000
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47 9PZ 0.00000 0.00000 0.00000 -0.00033 0.00000
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48 10D 0 0.00000 0.00000 0.00000 0.00020 0.00000
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49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00028
|
|
50 10D-1 -0.00190 0.00000 0.00000 0.00000 0.00000
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51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 11D 0 0.00000 0.00000 0.00000 0.00049 0.00000
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54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
55 11D-1 -0.00164 0.00000 0.00000 0.00000 0.00000
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 12F 0 0.00000 0.00000 0.00000 -0.00012 0.00000
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59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00013
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60 12F-1 0.00076 0.00000 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
|
26 10F-1 0.00003
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|
27 10F+2 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 6PY -0.00084 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PY 0.00166 0.00000 0.00000 0.00000 0.00000
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|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8PY 0.00068 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 9PY 0.00076 0.00000 0.00000 0.00000 0.00000
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|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 10D-1 -0.00028 0.00000 0.00000 0.00000 0.00000
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|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 12F-1 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 S 1S 1.08145
|
|
32 2S -0.29374 1.06293
|
|
33 3S 0.05100 -0.19001 0.37423
|
|
34 4S -0.01299 0.04273 0.05140 0.01198
|
|
35 5S 0.02811 -0.10757 0.21992 0.03106 0.18198
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ -0.00319 0.01421 -0.02311 -0.00559 -0.05509
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ 0.00753 -0.03135 0.06253 0.00959 0.11486
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00329 -0.01326 0.02285 0.00337 0.05302
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00411 -0.01597 0.03213 0.00461 0.03385
|
|
48 10D 0 -0.00036 0.00167 -0.00474 -0.00083 -0.00890
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00041 -0.00004 -0.00020 -0.01498
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 -0.00030 0.00101 -0.00202 -0.00022 0.00194
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 6PX 1.00788
|
|
37 6PY 0.00000 1.00788
|
|
38 6PZ 0.00000 0.00000 0.98112
|
|
39 7PX -0.15685 0.00000 0.00000 0.35917
|
|
40 7PY 0.00000 -0.15685 0.00000 0.00000 0.35917
|
|
41 7PZ 0.00000 0.00000 -0.07638 0.00000 0.00000
|
|
42 8PX -0.00002 0.00000 0.00000 0.14042 0.00000
|
|
43 8PY 0.00000 -0.00002 0.00000 0.00000 0.14042
|
|
44 8PZ 0.00000 0.00000 0.02576 0.00000 0.00000
|
|
45 9PX -0.08889 0.00000 0.00000 0.21608 0.00000
|
|
46 9PY 0.00000 -0.08889 0.00000 0.00000 0.21608
|
|
47 9PZ 0.00000 0.00000 -0.01378 0.00000 0.00000
|
|
48 10D 0 0.00000 0.00000 0.00738 0.00000 0.00000
|
|
49 10D+1 -0.00941 0.00000 0.00000 0.02620 0.00000
|
|
50 10D-1 0.00000 -0.00941 0.00000 0.00000 0.02620
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 0.01225 0.00000 0.00000
|
|
54 11D+1 -0.00470 0.00000 0.00000 0.01208 0.00000
|
|
55 11D-1 0.00000 -0.00470 0.00000 0.00000 0.01208
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 -0.00274 0.00000 0.00000
|
|
59 12F+1 0.00094 0.00000 0.00000 -0.00315 0.00000
|
|
60 12F-1 0.00000 0.00094 0.00000 0.00000 -0.00315
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PZ 0.12886
|
|
42 8PX 0.00000 0.05896
|
|
43 8PY 0.00000 0.00000 0.05896
|
|
44 8PZ 0.06323 0.00000 0.00000 0.03553
|
|
45 9PX 0.00000 0.08447 0.00000 0.00000 0.13215
|
|
46 9PY 0.00000 0.00000 0.08447 0.00000 0.00000
|
|
47 9PZ 0.02790 0.00000 0.00000 0.01340 0.00000
|
|
48 10D 0 -0.01098 0.00000 0.00000 -0.00535 0.00000
|
|
49 10D+1 0.00000 0.00975 0.00000 0.00000 0.01937
|
|
50 10D-1 0.00000 0.00000 0.00975 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 -0.02344 0.00000 0.00000 -0.01191 0.00000
|
|
54 11D+1 0.00000 0.00427 0.00000 0.00000 0.01011
|
|
55 11D-1 0.00000 0.00000 0.00427 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00484 0.00000 0.00000 0.00250 0.00000
|
|
59 12F+1 0.00000 -0.00104 0.00000 0.00000 -0.00315
|
|
60 12F-1 0.00000 0.00000 -0.00104 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9PY 0.13215
|
|
47 9PZ 0.00000 0.00706
|
|
48 10D 0 0.00000 -0.00230 0.00125
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00801
|
|
50 10D-1 0.01937 0.00000 0.00000 0.00000 0.00801
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 -0.00443 0.00228 0.00000 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00570 0.00000
|
|
55 11D-1 0.01011 0.00000 0.00000 0.00000 0.00570
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00079 -0.00057 0.00000 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 -0.00236 0.00000
|
|
60 12F-1 -0.00315 0.00000 0.00000 0.00000 -0.00236
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 10D+2 0.00000
|
|
52 10D-2 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 0.00487
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00421
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00421
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 -0.00178 0.00000
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00178
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 11D+2 0.00000
|
|
57 11D-2 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 0.00031
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00077
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64
|
|
61 12F+2 0.00000
|
|
62 12F-2 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00157
|
|
2 2S -0.12476 0.28934
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46 9PY 0.00078 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 10D-1 -0.00028 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 12F-1 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 S 1S 1.08145
|
|
32 2S -0.29374 1.06293
|
|
33 3S 0.05100 -0.19001 0.37423
|
|
34 4S -0.01299 0.04273 0.05140 0.01198
|
|
35 5S 0.02811 -0.10757 0.21992 0.03106 0.18198
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ -0.00319 0.01421 -0.02311 -0.00559 -0.05509
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ 0.00753 -0.03135 0.06253 0.00959 0.11486
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ 0.00329 -0.01326 0.02285 0.00337 0.05302
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ 0.00411 -0.01597 0.03213 0.00461 0.03385
|
|
48 10D 0 -0.00036 0.00167 -0.00474 -0.00083 -0.00890
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00041 -0.00004 -0.00020 -0.01498
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 -0.00030 0.00101 -0.00202 -0.00022 0.00194
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 6PX 0.96192
|
|
37 6PY 0.00000 0.96192
|
|
38 6PZ 0.00000 0.00000 0.98112
|
|
39 7PX -0.04432 0.00000 0.00000 0.08359
|
|
40 7PY 0.00000 -0.04432 0.00000 0.00000 0.08359
|
|
41 7PZ 0.00000 0.00000 -0.07638 0.00000 0.00000
|
|
42 8PX 0.04335 0.00000 0.00000 0.03420 0.00000
|
|
43 8PY 0.00000 0.04335 0.00000 0.00000 0.03420
|
|
44 8PZ 0.00000 0.00000 0.02576 0.00000 0.00000
|
|
45 9PX -0.01640 0.00000 0.00000 0.03858 0.00000
|
|
46 9PY 0.00000 -0.01640 0.00000 0.00000 0.03858
|
|
47 9PZ 0.00000 0.00000 -0.01378 0.00000 0.00000
|
|
48 10D 0 0.00000 0.00000 0.00738 0.00000 0.00000
|
|
49 10D+1 0.00687 0.00000 0.00000 -0.01367 0.00000
|
|
50 10D-1 0.00000 0.00687 0.00000 0.00000 -0.01367
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 0.01225 0.00000 0.00000
|
|
54 11D+1 0.00546 0.00000 0.00000 -0.01280 0.00000
|
|
55 11D-1 0.00000 0.00546 0.00000 0.00000 -0.01280
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 -0.00274 0.00000 0.00000
|
|
59 12F+1 -0.00287 0.00000 0.00000 0.00616 0.00000
|
|
60 12F-1 0.00000 -0.00287 0.00000 0.00000 0.00616
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PZ 0.12886
|
|
42 8PX 0.00000 0.01802
|
|
43 8PY 0.00000 0.00000 0.01802
|
|
44 8PZ 0.06323 0.00000 0.00000 0.03553
|
|
45 9PX 0.00000 0.01605 0.00000 0.00000 0.01782
|
|
46 9PY 0.00000 0.00000 0.01605 0.00000 0.00000
|
|
47 9PZ 0.02790 0.00000 0.00000 0.01340 0.00000
|
|
48 10D 0 -0.01098 0.00000 0.00000 -0.00535 0.00000
|
|
49 10D+1 0.00000 -0.00562 0.00000 0.00000 -0.00631
|
|
50 10D-1 0.00000 0.00000 -0.00562 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 -0.02344 0.00000 0.00000 -0.01191 0.00000
|
|
54 11D+1 0.00000 -0.00532 0.00000 0.00000 -0.00591
|
|
55 11D-1 0.00000 0.00000 -0.00532 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00484 0.00000 0.00000 0.00250 0.00000
|
|
59 12F+1 0.00000 0.00255 0.00000 0.00000 0.00284
|
|
60 12F-1 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9PY 0.01782
|
|
47 9PZ 0.00000 0.00706
|
|
48 10D 0 0.00000 -0.00230 0.00125
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00224
|
|
50 10D-1 -0.00631 0.00000 0.00000 0.00000 0.00224
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 -0.00443 0.00228 0.00000 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00209 0.00000
|
|
55 11D-1 -0.00591 0.00000 0.00000 0.00000 0.00209
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00079 -0.00057 0.00000 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 -0.00101 0.00000
|
|
60 12F-1 0.00284 0.00000 0.00000 0.00000 -0.00101
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 10D+2 0.00000
|
|
52 10D-2 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00000 0.00487
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00196
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00196
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 -0.00094 0.00000
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00094
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 11D+2 0.00000
|
|
57 11D-2 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00000 0.00031
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00045
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00045
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64
|
|
61 12F+2 0.00000
|
|
62 12F-2 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00313
|
|
2 2S -0.02560 0.57868
|
|
3 3S 0.01017 0.12137 0.04906
|
|
4 4S -0.02223 0.32129 0.05777 0.27855
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.20672
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15953
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04272
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00252 0.00000
|
|
33 3S 0.00020 -0.00552 -0.00106 -0.03327 0.00000
|
|
34 4S 0.00000 -0.00048 -0.00004 -0.00292 0.00000
|
|
35 5S 0.00023 -0.00538 -0.00066 -0.01223 0.00000
|
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PZ 0.00000 -0.00046 0.00000 -0.00009 0.00000
|
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00159
|
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PZ -0.00113 0.02158 0.00228 0.00174 0.00000
|
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8PZ -0.00004 0.00342 0.00017 -0.00005 0.00000
|
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 9PZ -0.00035 0.00471 0.00055 0.00264 0.00000
|
|
48 10D 0 -0.00083 0.01134 0.00206 0.00522 0.00000
|
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00424
|
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 -0.00011 0.00448 0.00047 0.00113 0.00000
|
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00066
|
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 -0.00023 0.00312 0.00067 0.00061 0.00000
|
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00157
|
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.20672
|
|
7 5PZ 0.00000 0.17322
|
|
8 6PX 0.00000 0.00000 0.34189
|
|
9 6PY 0.15953 0.00000 0.00000 0.34189
|
|
10 6PZ 0.00000 0.13296 0.00000 0.00000 0.28361
|
|
11 7PX 0.00000 0.00000 0.17454 0.00000 0.00000
|
|
12 7PY 0.04272 0.00000 0.00000 0.17454 0.00000
|
|
13 7PZ 0.00000 0.02991 0.00000 0.00000 0.12151
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
32 2S 0.00000 -0.00001 0.00000 0.00000 -0.00118
|
|
33 3S 0.00000 0.00457 0.00000 0.00000 0.02516
|
|
34 4S 0.00000 0.00015 0.00000 0.00000 0.00174
|
|
35 5S 0.00000 -0.00370 0.00000 0.00000 -0.01968
|
|
36 6PX 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
37 6PY 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
38 6PZ 0.00000 -0.00004 0.00000 0.00000 -0.00368
|
|
39 7PX 0.00000 0.00000 0.00994 0.00000 0.00000
|
|
40 7PY 0.00159 0.00000 0.00000 0.00994 0.00000
|
|
41 7PZ 0.00000 0.01944 0.00000 0.00000 0.07946
|
|
42 8PX 0.00000 0.00000 0.00143 0.00000 0.00000
|
|
43 8PY 0.00010 0.00000 0.00000 0.00143 0.00000
|
|
44 8PZ 0.00000 0.00334 0.00000 0.00000 0.02601
|
|
45 9PX 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
46 9PY 0.00010 0.00000 0.00000 0.00126 0.00000
|
|
47 9PZ 0.00000 0.00083 0.00000 0.00000 0.00346
|
|
48 10D 0 0.00000 0.00122 0.00000 0.00000 0.00334
|
|
49 10D+1 0.00000 0.00000 0.01845 0.00000 0.00000
|
|
50 10D-1 0.00424 0.00000 0.00000 0.01845 0.00000
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.00000 0.00283 0.00000 0.00000 0.01172
|
|
54 11D+1 0.00000 0.00000 0.00506 0.00000 0.00000
|
|
55 11D-1 0.00066 0.00000 0.00000 0.00506 0.00000
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00000 0.00119 0.00000 0.00000 0.00215
|
|
59 12F+1 0.00000 0.00000 0.00582 0.00000 0.00000
|
|
60 12F-1 0.00157 0.00000 0.00000 0.00582 0.00000
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.21586
|
|
12 7PY 0.00000 0.21586
|
|
13 7PZ 0.00000 0.00000 0.12736
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00026
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00043 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64
|
|
61 12F+2 0.00000
|
|
62 12F-2 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96322 0.98161 0.98161 0.00000
|
|
2 2S 1.03255 0.51628 0.51628 0.00000
|
|
3 3S 0.24281 0.12141 0.12141 0.00000
|
|
4 4S 0.60058 0.30029 0.30029 0.00000
|
|
5 5PX 0.41723 0.25312 0.16411 0.08901
|
|
6 5PY 0.41723 0.25312 0.16411 0.08901
|
|
7 5PZ 0.36591 0.18295 0.18295 0.00000
|
|
8 6PX 0.71778 0.42235 0.29543 0.12692
|
|
9 6PY 0.71778 0.42235 0.29543 0.12692
|
|
10 6PZ 0.66662 0.33331 0.33331 0.00000
|
|
11 7PX 0.45748 0.25288 0.20461 0.04827
|
|
12 7PY 0.45748 0.25288 0.20461 0.04827
|
|
13 7PZ 0.32081 0.16041 0.16041 0.00000
|
|
14 8D 0 0.00162 0.00081 0.00081 0.00000
|
|
15 8D+1 0.00068 0.00034 0.00034 0.00001
|
|
16 8D-1 0.00068 0.00034 0.00034 0.00001
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01323 0.00661 0.00661 0.00000
|
|
20 9D+1 0.00963 0.00442 0.00522 -0.00080
|
|
21 9D-1 0.00963 0.00442 0.00522 -0.00080
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00075 0.00037 0.00037 0.00000
|
|
25 10F+1 0.00052 0.00026 0.00026 0.00000
|
|
26 10F-1 0.00052 0.00026 0.00026 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 S 1S 1.99997 0.99999 0.99999 0.00000
|
|
32 2S 1.91902 0.95951 0.95951 0.00000
|
|
33 3S 1.14679 0.57340 0.57340 0.00000
|
|
34 4S 0.19177 0.09588 0.09588 0.00000
|
|
35 5S 0.63495 0.31748 0.31748 0.00000
|
|
36 6PX 1.95267 0.97968 0.97299 0.00669
|
|
37 6PY 1.95267 0.97968 0.97299 0.00669
|
|
38 6PZ 1.95167 0.97584 0.97584 0.00000
|
|
39 7PX 0.73919 0.56414 0.17505 0.38909
|
|
40 7PY 0.73919 0.56414 0.17505 0.38909
|
|
41 7PZ 0.54966 0.27483 0.27483 0.00000
|
|
42 8PX 0.26012 0.18505 0.07507 0.10998
|
|
43 8PY 0.26012 0.18505 0.07507 0.10998
|
|
44 8PZ 0.25192 0.12596 0.12596 0.00000
|
|
45 9PX 0.34769 0.27025 0.07744 0.19281
|
|
46 9PY 0.34769 0.27025 0.07744 0.19281
|
|
47 9PZ 0.07451 0.03726 0.03726 0.00000
|
|
48 10D 0 0.02735 0.01368 0.01368 0.00000
|
|
49 10D+1 0.06139 0.04410 0.01729 0.02681
|
|
50 10D-1 0.06139 0.04410 0.01729 0.02681
|
|
51 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
52 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
53 11D 0 0.03623 0.01811 0.01811 0.00000
|
|
54 11D+1 0.02331 0.01575 0.00756 0.00819
|
|
55 11D-1 0.02331 0.01575 0.00756 0.00819
|
|
56 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
57 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
58 12F 0 0.00806 0.00403 0.00403 0.00000
|
|
59 12F+1 0.01231 0.00767 0.00464 0.00302
|
|
60 12F-1 0.01231 0.00767 0.00464 0.00302
|
|
61 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
62 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 8.033154 0.381577
|
|
2 S 0.381577 15.203691
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 0.770098 -0.243281
|
|
2 S -0.243281 1.716464
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.414732 0.526817
|
|
2 S 0.414732 1.473183
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.414732 0.526817
|
|
2 S 0.414732 1.473183
|
|
Electronic spatial extent (au): <R**2>= 82.3863
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.2966 Tot= 2.2966
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -17.3853 YY= -17.3853 ZZ= -18.6475
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4207 YY= 0.4207 ZZ= -0.8414
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4102 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.7676 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.7676 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -18.7809 YYYY= -18.7809 ZZZZ= -67.5118 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.2603 XXZZ= -14.8596 YYZZ= -14.8596
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.525241861867D+01 E-N=-1.214652142529D+03 KE= 4.721696889758D+02
|
|
Symmetry A1 KE= 3.893718731156D+02
|
|
Symmetry A2 KE= 6.280151296534D-51
|
|
Symmetry B1 KE= 4.139890793012D+01
|
|
Symmetry B2 KE= 4.139890793012D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -92.076108 121.181701
|
|
2 O -20.622766 29.206122
|
|
3 O -9.070669 18.721627
|
|
4 O -6.758790 17.586092
|
|
5 O -6.758790 17.599175
|
|
6 O -6.746700 17.599175
|
|
7 O -1.423332 2.791692
|
|
8 O -0.947608 2.783693
|
|
9 O -0.643320 2.415011
|
|
10 O -0.643320 1.992799
|
|
11 O -0.625225 1.992799
|
|
12 O -0.412664 2.214959
|
|
13 O -0.412664 2.214959
|
|
14 V 0.145949 1.239661
|
|
15 V 0.380960 1.131749
|
|
16 V 0.380960 1.131749
|
|
17 V 0.416622 1.612506
|
|
18 V 0.453364 2.014344
|
|
19 V 0.453364 1.060348
|
|
20 V 0.470572 1.060348
|
|
21 V 0.580275 1.504225
|
|
22 V 0.580275 1.504225
|
|
23 V 0.667171 1.728281
|
|
24 V 0.835250 1.712352
|
|
25 V 0.835250 1.712352
|
|
26 V 1.024922 2.794453
|
|
27 V 1.399010 2.813412
|
|
28 V 1.573903 2.215632
|
|
29 V 1.573903 2.215632
|
|
30 V 1.662498 2.738205
|
|
31 V 1.662498 2.738205
|
|
32 V 1.738222 3.241311
|
|
33 V 1.738222 3.241311
|
|
34 V 1.785100 3.425101
|
|
35 V 1.842629 2.506155
|
|
36 V 1.842629 2.506155
|
|
37 V 1.891774 3.170357
|
|
38 V 1.891774 3.170357
|
|
39 V 2.084958 2.726627
|
|
40 V 2.084958 2.726627
|
|
41 V 2.153554 7.310163
|
|
42 V 2.153554 7.310163
|
|
43 V 2.178025 5.371331
|
|
44 V 2.488909 5.222282
|
|
45 V 2.660853 3.707557
|
|
46 V 2.660853 3.707557
|
|
47 V 2.769000 5.690311
|
|
48 V 3.883621 11.093620
|
|
49 V 4.185793 9.433931
|
|
50 V 4.185793 9.433931
|
|
51 V 5.377232 10.352816
|
|
52 V 5.535326 6.430649
|
|
53 V 5.535326 6.430649
|
|
54 V 5.601315 6.556552
|
|
55 V 5.601315 6.556552
|
|
56 V 5.787430 7.007367
|
|
57 V 5.787430 7.007367
|
|
58 V 5.968596 8.365040
|
|
59 V 6.719280 9.327758
|
|
60 V 6.719280 9.327758
|
|
61 V 7.094227 9.580109
|
|
62 V 7.094227 9.580109
|
|
63 V 7.387326 10.244059
|
|
64 V 9.174725 27.682549
|
|
Total kinetic energy from orbitals= 4.765996073733D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.581075 0.581075 -1.162150
|
|
2 Atom 1.431571 1.431571 -2.863142
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.1621 84.092 30.006 28.050 0.0000 0.0000 1.0000
|
|
1 O(17) Bbb 0.5811 -42.046 -15.003 -14.025 1.0000 0.0000 0.0000
|
|
Bcc 0.5811 -42.046 -15.003 -14.025 0.0000 1.0000 0.0000
|
|
|
|
Baa -2.8631 -117.386 -41.886 -39.156 0.0000 0.0000 1.0000
|
|
2 S(33) Bbb 1.4316 58.693 20.943 19.578 1.0000 0.0000 0.0000
|
|
Bcc 1.4316 58.693 20.943 19.578 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 05:24:14 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\O1S1(3)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\Ve
|
|
rsion=ES64L-G09RevD.01\State=3-SG\HF=-472.3845096\MP2=-472.7894391\MP3
|
|
=-472.782479\PUHF=-472.3845096\PMP2-0=-472.7894391\MP4SDQ=-472.793762\
|
|
CCSD=-472.7899509\CCSD(T)=-472.8096967\RMSD=7.190e-10\PG=C*V [C*(O1S1)
|
|
]\\@
|
|
|
|
|
|
PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN
|
|
YOU FEEL LIKE STRIPPING YOUR GEARS.
|
|
Job cpu time: 0 days 0 hours 0 minutes 59.8 seconds.
|
|
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 05:24:14 2019.
|