2907 lines
183 KiB
Plaintext
2907 lines
183 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NO.inp
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Output=NO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193052.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193053.
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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 04:24:23 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 = 2
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N
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O 1 r
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Variables:
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r 1.15123
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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= 14 16
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AtmWgt= 14.0030740 15.9949146
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NucSpn= 2 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000
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NMagM= 0.4037610 0.0000000
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AtZNuc= 7.0000000 8.0000000
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Leave Link 101 at Wed Mar 27 04:24:24 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 7 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.151227
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---------------------------------------------------------------------
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Stoichiometry NO(2)
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Framework group C*V[C*(NO)]
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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 7 0 0.000000 0.000000 -0.613988
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2 8 0 0.000000 0.000000 0.537239
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829
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Leave Link 202 at Wed Mar 27 04:24:24 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: 6 primitive shells out of 52 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.160268957229
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.160268957229
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.160268957229
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.160268957229
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.160268957229
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.160268957229
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0.1093000000D+01 0.1000000000D+01
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Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.015235337575
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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 O2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.015235337575
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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 O2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.015235337575
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.015235337575
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.015235337575
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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 O2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.015235337575
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.015235337575
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.015235337575
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.015235337575
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.015235337575
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0.1428000000D+01 0.1000000000D+01
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There are 32 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 16 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 26 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 14 symmetry adapted basis functions of B1 symmetry.
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There are 14 symmetry adapted basis functions of B2 symmetry.
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60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
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8 alpha electrons 7 beta electrons
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nuclear repulsion energy 25.7411581001 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 04:24:24 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 60 RedAO= T EigKep= 6.01D-03 NBF= 26 6 14 14
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NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
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Leave Link 302 at Wed Mar 27 04:24:24 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 04:24:24 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -129.251997533034
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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) (PI)
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Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI)
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(PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
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(PHI) (PHI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
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(PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA)
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(DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG)
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Leave Link 401 at Wed Mar 27 04:24:24 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=3678645.
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IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561
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LenX= 32648561 LenY= 32643220
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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= 1830 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= -129.254844804673
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DIIS: error= 4.23D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -129.254844804673 IErMin= 1 ErrMin= 4.23D-02
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ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 1.58D-01
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IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-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= 0.185 Goal= None Shift= 0.000
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GapD= 0.185 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=2.24D-03 MaxDP=5.42D-02 OVMax= 4.40D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -129.270377478033 Delta-E= -0.015532673360 Rises=F Damp=T
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DIIS: error= 2.24D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -129.270377478033 IErMin= 2 ErrMin= 2.24D-02
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ErrMax= 2.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 1.58D-01
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IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01
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Coeff-Com: -0.101D+01 0.201D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.782D+00 0.178D+01
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Gap= 0.171 Goal= None Shift= 0.000
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RMSDP=1.25D-03 MaxDP=2.30D-02 DE=-1.55D-02 OVMax= 2.64D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -129.286075364881 Delta-E= -0.015697886848 Rises=F Damp=F
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DIIS: error= 1.07D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -129.286075364881 IErMin= 3 ErrMin= 1.07D-02
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ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-03 BMatP= 4.28D-02
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IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
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Coeff-Com: -0.553D+00 0.103D+01 0.520D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.493D+00 0.922D+00 0.572D+00
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Gap= 0.173 Goal= None Shift= 0.000
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RMSDP=5.39D-04 MaxDP=1.70D-02 DE=-1.57D-02 OVMax= 1.91D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -129.288553153156 Delta-E= -0.002477788275 Rises=F Damp=F
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DIIS: error= 1.55D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -129.288553153156 IErMin= 4 ErrMin= 1.55D-03
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ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 4.07D-03
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IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02
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Coeff-Com: -0.694D-01 0.126D+00 0.397D-01 0.904D+00
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|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.683D-01 0.124D+00 0.391D-01 0.905D+00
|
|
Gap= 0.175 Goal= None Shift= 0.000
|
|
RMSDP=1.98D-04 MaxDP=7.06D-03 DE=-2.48D-03 OVMax= 6.73D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -129.288734477421 Delta-E= -0.000181324264 Rises=F Damp=F
|
|
DIIS: error= 1.68D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -129.288734477421 IErMin= 4 ErrMin= 1.55D-03
|
|
ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-05 BMatP= 5.43D-05
|
|
IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01
|
|
Coeff-Com: 0.136D-01-0.220D-01-0.165D+00 0.131D-02 0.117D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.268D-02-0.431D-02-0.324D-01 0.257D-03 0.103D+01
|
|
Gap= 0.176 Goal= None Shift= 0.000
|
|
RMSDP=1.41D-04 MaxDP=4.08D-03 DE=-1.81D-04 OVMax= 5.20D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -129.288828776252 Delta-E= -0.000094298831 Rises=F Damp=F
|
|
DIIS: error= 4.03D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -129.288828776252 IErMin= 6 ErrMin= 4.03D-04
|
|
ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 5.43D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03
|
|
Coeff-Com: 0.291D-01-0.557D-01 0.819D-01-0.174D+00-0.313D+00 0.143D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.290D-01-0.555D-01 0.815D-01-0.174D+00-0.312D+00 0.143D+01
|
|
Gap= 0.176 Goal= None Shift= 0.000
|
|
RMSDP=1.01D-04 MaxDP=2.42D-03 DE=-9.43D-05 OVMax= 1.59D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -129.288893825125 Delta-E= -0.000065048873 Rises=F Damp=F
|
|
DIIS: error= 4.71D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -129.288893825125 IErMin= 6 ErrMin= 4.03D-04
|
|
ErrMax= 4.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 9.66D-06
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03
|
|
Coeff-Com: -0.916D-02 0.181D-01-0.387D-01 0.183D+00-0.105D+00-0.406D+00
|
|
Coeff-Com: 0.136D+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: -0.913D-02 0.180D-01-0.386D-01 0.182D+00-0.104D+00-0.404D+00
|
|
Coeff: 0.136D+01
|
|
Gap= 0.176 Goal= None Shift= 0.000
|
|
RMSDP=3.99D-05 MaxDP=8.34D-04 DE=-6.50D-05 OVMax= 1.56D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -129.288908491963 Delta-E= -0.000014666839 Rises=F Damp=F
|
|
DIIS: error= 3.10D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -129.288908491963 IErMin= 8 ErrMin= 3.10D-04
|
|
ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 4.11D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03
|
|
Coeff-Com: -0.153D-01 0.306D-01-0.103D+00 0.959D-01 0.395D+00-0.967D+00
|
|
Coeff-Com: -0.540D+00 0.210D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.153D-01 0.305D-01-0.103D+00 0.956D-01 0.393D+00-0.964D+00
|
|
Coeff: -0.539D+00 0.210D+01
|
|
Gap= 0.177 Goal= None Shift= 0.000
|
|
RMSDP=6.36D-05 MaxDP=1.37D-03 DE=-1.47D-05 OVMax= 2.52D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -129.288918053741 Delta-E= -0.000009561778 Rises=F Damp=F
|
|
DIIS: error= 4.77D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -129.288918053741 IErMin= 9 ErrMin= 4.77D-05
|
|
ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 1.48D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.355D-02-0.732D-02 0.403D-01-0.654D-01-0.114D+00 0.359D+00
|
|
Coeff-Com: 0.387D+00-0.117D+01 0.157D+01
|
|
Coeff: 0.355D-02-0.732D-02 0.403D-01-0.654D-01-0.114D+00 0.359D+00
|
|
Coeff: 0.387D+00-0.117D+01 0.157D+01
|
|
Gap= 0.177 Goal= None Shift= 0.000
|
|
RMSDP=9.99D-06 MaxDP=3.69D-04 DE=-9.56D-06 OVMax= 3.58D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -129.288918164623 Delta-E= -0.000000110882 Rises=F Damp=F
|
|
DIIS: error= 2.30D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -129.288918164623 IErMin=10 ErrMin= 2.30D-05
|
|
ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 7.19D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.109D-02-0.225D-02 0.976D-02 0.264D-03-0.380D-01 0.692D-01
|
|
Coeff-Com: 0.181D-01-0.878D-01-0.151D+00 0.118D+01
|
|
Coeff: 0.109D-02-0.225D-02 0.976D-02 0.264D-03-0.380D-01 0.692D-01
|
|
Coeff: 0.181D-01-0.878D-01-0.151D+00 0.118D+01
|
|
Gap= 0.177 Goal= None Shift= 0.000
|
|
RMSDP=2.92D-06 MaxDP=6.79D-05 DE=-1.11D-07 OVMax= 7.83D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -129.288918186621 Delta-E= -0.000000021998 Rises=F Damp=F
|
|
DIIS: error= 3.10D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -129.288918186621 IErMin=11 ErrMin= 3.10D-06
|
|
ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.41D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.147D-03-0.266D-03-0.848D-03-0.142D-02 0.514D-02-0.278D-03
|
|
Coeff-Com: -0.222D-01 0.263D-01 0.272D-01-0.261D+00 0.123D+01
|
|
Coeff: 0.147D-03-0.266D-03-0.848D-03-0.142D-02 0.514D-02-0.278D-03
|
|
Coeff: -0.222D-01 0.263D-01 0.272D-01-0.261D+00 0.123D+01
|
|
Gap= 0.177 Goal= None Shift= 0.000
|
|
RMSDP=6.05D-07 MaxDP=2.34D-05 DE=-2.20D-08 OVMax= 2.34D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -129.288918186957 Delta-E= -0.000000000336 Rises=F Damp=F
|
|
DIIS: error= 1.01D-06 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -129.288918186957 IErMin=12 ErrMin= 1.01D-06
|
|
ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 2.67D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.187D-04 0.341D-04 0.155D-03 0.140D-03-0.111D-02 0.655D-03
|
|
Coeff-Com: 0.527D-02-0.110D-01 0.817D-02 0.222D-01-0.264D+00 0.124D+01
|
|
Coeff: -0.187D-04 0.341D-04 0.155D-03 0.140D-03-0.111D-02 0.655D-03
|
|
Coeff: 0.527D-02-0.110D-01 0.817D-02 0.222D-01-0.264D+00 0.124D+01
|
|
Gap= 0.177 Goal= None Shift= 0.000
|
|
RMSDP=1.84D-07 MaxDP=3.54D-06 DE=-3.36D-10 OVMax= 6.95D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -129.288918187041 Delta-E= -0.000000000085 Rises=F Damp=F
|
|
DIIS: error= 9.63D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -129.288918187041 IErMin=13 ErrMin= 9.63D-08
|
|
ErrMax= 9.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 2.59D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.118D-05 0.259D-05-0.247D-04 0.767D-05 0.110D-03-0.178D-03
|
|
Coeff-Com: -0.335D-03 0.998D-03-0.160D-02-0.388D-03 0.274D-01-0.155D+00
|
|
Coeff-Com: 0.113D+01
|
|
Coeff: -0.118D-05 0.259D-05-0.247D-04 0.767D-05 0.110D-03-0.178D-03
|
|
Coeff: -0.335D-03 0.998D-03-0.160D-02-0.388D-03 0.274D-01-0.155D+00
|
|
Coeff: 0.113D+01
|
|
Gap= 0.177 Goal= None Shift= 0.000
|
|
RMSDP=1.86D-08 MaxDP=5.38D-07 DE=-8.47D-11 OVMax= 5.74D-07
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -129.288918187042 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 4.50D-09 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -129.288918187042 IErMin=14 ErrMin= 4.50D-09
|
|
ErrMax= 4.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-16 BMatP= 2.10D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.229D-06 0.413D-06 0.112D-05-0.679D-06-0.400D-05 0.465D-05
|
|
Coeff-Com: 0.227D-04-0.390D-04 0.100D-03-0.464D-04-0.231D-02 0.117D-01
|
|
Coeff-Com: -0.143D+00 0.113D+01
|
|
Coeff: -0.229D-06 0.413D-06 0.112D-05-0.679D-06-0.400D-05 0.465D-05
|
|
Coeff: 0.227D-04-0.390D-04 0.100D-03-0.464D-04-0.231D-02 0.117D-01
|
|
Coeff: -0.143D+00 0.113D+01
|
|
Gap= 0.177 Goal= None Shift= 0.000
|
|
RMSDP=7.18D-10 MaxDP=1.51D-08 DE=-2.56D-13 OVMax= 3.03D-08
|
|
|
|
SCF Done: E(ROHF) = -129.288918187 A.U. after 14 cycles
|
|
NFock= 14 Conv=0.72D-09 -V/T= 2.0017
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.290717480597D+02 PE=-3.568073974224D+02 EE= 7.270557307564D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Wed Mar 27 04:24:25 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.86D-04
|
|
Largest core mixing into a valence orbital is 3.10D-05
|
|
Largest valence mixing into a core orbital is 2.10D-04
|
|
Largest core mixing into a valence orbital is 4.18D-05
|
|
Range of M.O.s used for correlation: 3 60
|
|
NBasis= 60 NAE= 8 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 58 NOA= 6 NOB= 5 NVA= 52 NVB= 53
|
|
Singles contribution to E2= -0.4646837633D-02
|
|
Leave Link 801 at Wed Mar 27 04:24:26 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 6 LenV= 33264925
|
|
LASXX= 136955 LTotXX= 136955 LenRXX= 136955
|
|
LTotAB= 147430 MaxLAS= 864780 LenRXY= 864780
|
|
NonZer= 923244 LenScr= 1966080 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2967815
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(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= 33264925
|
|
LASXX= 116060 LTotXX= 116060 LenRXX= 720650
|
|
LTotAB= 100102 MaxLAS= 720650 LenRXY= 100102
|
|
NonZer= 769370 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2393616
|
|
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 = 0.1343356689D-01 E2= -0.5343986489D-01
|
|
alpha-beta T2 = 0.8122320288D-01 E2= -0.2987192336D+00
|
|
beta-beta T2 = 0.1730004840D-01 E2= -0.5344735622D-01
|
|
ANorm= 0.1055597195D+01
|
|
E2 = -0.4102532924D+00 EUMP2 = -0.12969917147943D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.12928891819D+03 E(PMP2)= -0.12969917148D+03
|
|
Leave Link 804 at Wed Mar 27 04:24:27 2019, MaxMem= 33554432 cpu: 1.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 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=3622503.
|
|
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= 1830 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= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
MP4(R+Q)= -0.44715364D-03
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.0143958D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4013806510
|
|
E3= 0.94343820D-02 EROMP3= -0.12968973710D+03
|
|
E4(SDQ)= -0.11545947D-01 ROMP4(SDQ)= -0.12970128304D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.40117987 E(Corr)= -129.69009805
|
|
NORM(A)= 0.10524054D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 4.2579736D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3991041719
|
|
DE(Corr)= -0.39128035 E(CORR)= -129.68019853 Delta= 9.90D-03
|
|
NORM(A)= 0.10515583D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.2359679D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4042594304
|
|
DE(Corr)= -0.39529101 E(CORR)= -129.68420920 Delta=-4.01D-03
|
|
NORM(A)= 0.10541185D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.1729422D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4096211567
|
|
DE(Corr)= -0.39952341 E(CORR)= -129.68844160 Delta=-4.23D-03
|
|
NORM(A)= 0.10629788D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 6.4561412D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4092761842
|
|
DE(Corr)= -0.41139131 E(CORR)= -129.70030949 Delta=-1.19D-02
|
|
NORM(A)= 0.10619181D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.1262265D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4090740327
|
|
DE(Corr)= -0.40936649 E(CORR)= -129.69828468 Delta= 2.02D-03
|
|
NORM(A)= 0.10617835D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.0369489D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4090283308
|
|
DE(Corr)= -0.40903419 E(CORR)= -129.69795238 Delta= 3.32D-04
|
|
NORM(A)= 0.10618123D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 9.7198652D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4090458622
|
|
DE(Corr)= -0.40905327 E(CORR)= -129.69797146 Delta=-1.91D-05
|
|
NORM(A)= 0.10618144D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.5889917D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4090417601
|
|
DE(Corr)= -0.40903795 E(CORR)= -129.69795614 Delta= 1.53D-05
|
|
NORM(A)= 0.10618160D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.2850048D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4090425349
|
|
DE(Corr)= -0.40904249 E(CORR)= -129.69796068 Delta=-4.54D-06
|
|
NORM(A)= 0.10618151D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 5.1169113D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4090420449
|
|
DE(Corr)= -0.40904157 E(CORR)= -129.69795976 Delta= 9.22D-07
|
|
NORM(A)= 0.10618158D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.1826389D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4090423495
|
|
DE(Corr)= -0.40904244 E(CORR)= -129.69796063 Delta=-8.75D-07
|
|
NORM(A)= 0.10618158D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 9.6815337D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4090424937
|
|
DE(Corr)= -0.40904232 E(CORR)= -129.69796051 Delta= 1.23D-07
|
|
NORM(A)= 0.10618161D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 4.8753448D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4090424266
|
|
DE(Corr)= -0.40904242 E(CORR)= -129.69796061 Delta=-1.01D-07
|
|
NORM(A)= 0.10618162D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.5287377D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4090424683
|
|
DE(Corr)= -0.40904245 E(CORR)= -129.69796064 Delta=-3.16D-08
|
|
NORM(A)= 0.10618162D+01
|
|
CI/CC converged in 15 iterations to DelEn=-3.16D-08 Conv= 1.00D-07 ErrA1= 2.53D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 7 6 9 8 -0.110964D+00
|
|
Largest amplitude= 1.11D-01
|
|
Time for triples= 53.15 seconds.
|
|
T4(CCSD)= -0.20489867D-01
|
|
T5(CCSD)= 0.15096019D-02
|
|
CCSD(T)= -0.12971694091D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 60.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A)
|
|
Virtual (?A) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
|
|
(PHI) (PHI) (SG) (PI) (PI) (?B) (?B) (?B) (PI)
|
|
(PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA)
|
|
(SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -20.69882 -15.73382 -1.61239 -0.96293 -0.77537
|
|
Alpha occ. eigenvalues -- -0.69982 -0.65609 -0.41051
|
|
Alpha virt. eigenvalues -- 0.08930 0.37701 0.57043 0.60287 0.61423
|
|
Alpha virt. eigenvalues -- 0.70946 0.78663 0.81623 0.83345 1.13539
|
|
Alpha virt. eigenvalues -- 1.13551 1.34598 1.37258 1.40257 1.79435
|
|
Alpha virt. eigenvalues -- 1.79460 1.91660 2.28717 2.29611 2.52597
|
|
Alpha virt. eigenvalues -- 3.20494 3.23964 3.46921 4.00337 4.02058
|
|
Alpha virt. eigenvalues -- 4.12804 4.12809 4.13168 4.13168 4.32690
|
|
Alpha virt. eigenvalues -- 4.46865 4.46890 4.71702 4.76183 4.76242
|
|
Alpha virt. eigenvalues -- 5.12851 5.13028 5.21744 5.50074 5.50074
|
|
Alpha virt. eigenvalues -- 5.98785 5.98792 6.67982 6.67987 6.78631
|
|
Alpha virt. eigenvalues -- 6.91146 6.91437 7.38618 7.39815 7.52987
|
|
Alpha virt. eigenvalues -- 7.63965 13.99326
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.69882 -15.73382 -1.61239 -0.96293 -0.77537
|
|
1 1 N 1S 0.00031 0.97821 -0.12071 -0.15007 -0.08838
|
|
2 2S 0.00162 -0.00854 0.27000 0.40089 0.23826
|
|
3 3S -0.00013 0.04165 0.07194 0.11006 0.06664
|
|
4 4S -0.00113 0.00054 0.06204 0.21718 0.40929
|
|
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 0.00022 0.00269 0.10694 -0.01909 -0.25878
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00155 -0.00206 0.12012 -0.02668 -0.30357
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00065 -0.00045 0.01169 -0.03720 -0.10251
|
|
14 8D 0 0.00029 0.00049 0.01841 0.00239 -0.01853
|
|
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 0.00001 -0.00017 0.00021 -0.00035 -0.00059
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00048 -0.00087 0.02169 -0.00452 -0.01466
|
|
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 0.00003 -0.00011 0.00146 -0.00147 -0.00089
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00005 -0.00007 0.00799 0.00192 -0.00441
|
|
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 0.00002 0.00003 0.00127 0.00001 -0.00128
|
|
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 O 1S 0.97689 -0.00022 -0.17440 0.12829 -0.02007
|
|
32 2S -0.00883 0.00106 0.41686 -0.33498 0.05042
|
|
33 3S 0.04335 0.00011 0.11301 -0.09929 0.01923
|
|
34 4S 0.00308 0.00167 0.19087 -0.30700 0.05649
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00206 -0.00026 -0.09474 -0.18521 0.22735
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00194 -0.00120 -0.11310 -0.22451 0.28571
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00064 -0.00083 -0.02095 -0.11201 0.18923
|
|
44 8D 0 0.00021 0.00006 0.01175 0.00845 -0.01153
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.00011 0.00001 -0.00005 0.00038 -0.00020
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00067 0.00018 0.01935 0.01933 -0.02625
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00007 0.00004 0.00106 0.00178 0.00015
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00013 0.00029 -0.00693 -0.00360 0.00686
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 -0.00002 -0.00002 -0.00084 -0.00071 0.00069
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O V V
|
|
Eigenvalues -- -0.69982 -0.65609 -0.41051 0.08930 0.37701
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01911
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.08085
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.02972
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.58938
|
|
5 5PX 0.00000 0.18220 0.00000 0.26280 0.00000
|
|
6 5PY 0.16738 0.00000 0.34273 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02248
|
|
8 6PX 0.00000 0.24817 0.00000 0.33966 0.00000
|
|
9 6PY 0.21857 0.00000 0.46393 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42668
|
|
11 7PX 0.00000 0.14221 0.00000 0.62758 0.00000
|
|
12 7PY 0.09576 0.00000 0.38372 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.62576
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.02374
|
|
15 8D+1 0.00000 0.01828 0.00000 -0.00829 0.00000
|
|
16 8D-1 0.01698 0.00000 -0.00483 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00097
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.33994
|
|
20 9D+1 0.00000 0.04451 0.00000 0.00000 0.00000
|
|
21 9D-1 0.03222 0.00000 -0.01157 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00153
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.04413
|
|
25 10F+1 0.00000 0.00853 0.00000 -0.00170 0.00000
|
|
26 10F-1 0.00821 0.00000 -0.00399 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00164 0.00000 0.00115 0.00000
|
|
30 10F-3 0.00145 0.00000 -0.00056 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08640
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.19785
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.03567
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 3.73619
|
|
35 5PX 0.00000 0.28027 0.00000 -0.22721 0.00000
|
|
36 5PY 0.31231 0.00000 -0.22634 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02132
|
|
38 6PX 0.00000 0.36486 0.00000 -0.28102 0.00000
|
|
39 6PY 0.39949 0.00000 -0.28814 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29895
|
|
41 7PX 0.00000 0.23741 0.00000 -0.48879 0.00000
|
|
42 7PY 0.25202 0.00000 -0.31763 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.85752
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00892
|
|
45 8D+1 0.00000 -0.01184 0.00000 -0.00753 0.00000
|
|
46 8D-1 -0.01031 0.00000 -0.00650 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.22076
|
|
50 9D+1 0.00000 -0.03562 0.00000 -0.00402 0.00000
|
|
51 9D-1 -0.02701 0.00000 -0.00927 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00303
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02478
|
|
55 10F+1 0.00000 0.00709 0.00000 0.00121 0.00000
|
|
56 10F-1 0.00710 0.00000 0.00275 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00144 0.00000 -0.00070 0.00000
|
|
60 10F-3 0.00152 0.00000 -0.00024 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.57043 0.60287 0.61423 0.70946 0.78663
|
|
1 1 N 1S 0.00000 0.00000 0.06660 0.03932 0.00000
|
|
2 2S 0.00000 0.00000 -0.62661 -0.88255 0.00000
|
|
3 3S 0.00000 0.00000 -0.15658 -0.23360 0.00000
|
|
4 4S 0.00000 0.00000 2.52162 0.98733 0.00000
|
|
5 5PX 0.00000 -0.22479 0.00000 0.00000 0.00000
|
|
6 5PY -0.20132 0.00000 0.00000 0.00000 0.08294
|
|
7 5PZ 0.00000 0.00000 0.07643 -0.14350 0.00000
|
|
8 6PX 0.00000 -0.78943 0.00000 0.00000 0.00000
|
|
9 6PY -0.73550 0.00000 0.00000 0.00000 0.16701
|
|
10 6PZ 0.00000 0.00000 0.89648 -0.08345 0.00000
|
|
11 7PX 0.00000 1.11649 0.00000 0.00000 0.00000
|
|
12 7PY 1.24924 0.00000 0.00000 0.00000 -0.96634
|
|
13 7PZ 0.00000 0.00000 -0.12225 0.62403 0.00000
|
|
14 8D 0 0.00000 0.00000 0.04088 -0.00692 0.00000
|
|
15 8D+1 0.00000 -0.01407 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.01462 0.00000 0.00000 0.00000 0.01373
|
|
17 8D+2 0.00000 0.00000 -0.00061 -0.00096 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.22192 0.21508 0.00000
|
|
20 9D+1 0.00000 -0.04812 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.02834 0.00000 0.00000 0.00000 -0.20709
|
|
22 9D+2 0.00000 0.00000 0.00740 0.01524 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.04276 0.05902 0.00000
|
|
25 10F+1 0.00000 0.00171 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00346 0.00000 0.00000 0.00000 -0.03031
|
|
27 10F+2 0.00000 0.00000 0.00038 0.00022 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.00063 0.00000 0.00000 0.00000 0.00030
|
|
31 2 O 1S 0.00000 0.00000 0.01166 -0.05219 0.00000
|
|
32 2S 0.00000 0.00000 -0.15620 0.00343 0.00000
|
|
33 3S 0.00000 0.00000 0.01447 0.03419 0.00000
|
|
34 4S 0.00000 0.00000 -1.34396 -0.55156 0.00000
|
|
35 5PX 0.00000 -0.05151 0.00000 0.00000 0.00000
|
|
36 5PY -0.06579 0.00000 0.00000 0.00000 -0.22073
|
|
37 5PZ 0.00000 0.00000 -0.12775 -0.02254 0.00000
|
|
38 6PX 0.00000 -0.20161 0.00000 0.00000 0.00000
|
|
39 6PY -0.18963 0.00000 0.00000 0.00000 -0.68155
|
|
40 6PZ 0.00000 0.00000 0.01816 0.44521 0.00000
|
|
41 7PX 0.00000 0.18278 0.00000 0.00000 0.00000
|
|
42 7PY 0.02272 0.00000 0.00000 0.00000 1.63367
|
|
43 7PZ 0.00000 0.00000 1.30289 -0.97701 0.00000
|
|
44 8D 0 0.00000 0.00000 0.01982 -0.03403 0.00000
|
|
45 8D+1 0.00000 0.00641 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00319 0.00000 0.00000 0.00000 0.02017
|
|
47 8D+2 0.00000 0.00000 -0.00007 -0.00031 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.28620 -0.17203 0.00000
|
|
50 9D+1 0.00000 0.06735 0.00000 0.00000 0.00000
|
|
51 9D-1 0.06266 0.00000 0.00000 0.00000 -0.07445
|
|
52 9D+2 0.00000 0.00000 0.00131 0.00384 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.03611 0.01398 0.00000
|
|
55 10F+1 0.00000 -0.00174 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.00206 0.00000 0.00000 0.00000 0.01601
|
|
57 10F+2 0.00000 0.00000 -0.00015 -0.00021 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
60 10F-3 -0.00014 0.00000 0.00000 0.00000 -0.00053
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.81623 0.83345 1.13539 1.13551 1.34598
|
|
1 1 N 1S 0.00000 -0.06859 -0.00080 0.00000 0.00000
|
|
2 2S 0.00000 -0.04518 0.01371 0.00000 0.00000
|
|
3 3S 0.00000 0.04505 0.00366 0.00000 0.00000
|
|
4 4S 0.00000 -1.06800 -0.15201 0.00000 0.00000
|
|
5 5PX 0.12270 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.04853
|
|
7 5PZ 0.00000 0.32950 0.00340 0.00000 0.00000
|
|
8 6PX 0.26704 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.10357
|
|
10 6PZ 0.00000 0.34013 -0.02839 0.00000 0.00000
|
|
11 7PX -1.00269 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.33322
|
|
13 7PZ 0.00000 -1.00461 -0.07568 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.02129 0.00017 0.00000 0.00000
|
|
15 8D+1 0.01295 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00371
|
|
17 8D+2 0.00000 -0.00132 -0.01597 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.01601 0.00000
|
|
19 9D 0 0.00000 -0.50252 -0.02853 0.00000 0.00000
|
|
20 9D+1 -0.22038 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.02759
|
|
22 9D+2 0.00000 -0.00544 0.90730 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.90771 0.00000
|
|
24 10F 0 0.00000 -0.03791 -0.00564 0.00000 0.00000
|
|
25 10F+1 -0.03237 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.01373
|
|
27 10F+2 0.00000 0.00141 0.01499 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.01498 0.00000
|
|
29 10F+3 0.00052 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
31 2 O 1S 0.00000 0.04786 0.00231 0.00000 0.00000
|
|
32 2S 0.00000 -0.07583 -0.02285 0.00000 0.00000
|
|
33 3S 0.00000 -0.05663 -0.00942 0.00000 0.00000
|
|
34 4S 0.00000 1.28840 0.17676 0.00000 0.00000
|
|
35 5PX -0.23826 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 -0.10082
|
|
37 5PZ 0.00000 0.33174 0.00474 0.00000 0.00000
|
|
38 6PX -0.70857 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.31941
|
|
40 6PZ 0.00000 0.41177 -0.02422 0.00000 0.00000
|
|
41 7PX 1.58855 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 -0.27443
|
|
43 7PZ 0.00000 -0.96900 -0.05118 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00318 0.00032 0.00000 0.00000
|
|
45 8D+1 0.01962 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02466
|
|
47 8D+2 0.00000 0.00042 0.00152 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00153 0.00000
|
|
49 9D 0 0.00000 0.24744 0.01460 0.00000 0.00000
|
|
50 9D+1 -0.08249 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.18084
|
|
52 9D+2 0.00000 0.00153 0.25575 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.25570 0.00000
|
|
54 10F 0 0.00000 -0.01714 -0.00155 0.00000 0.00000
|
|
55 10F+1 0.01688 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 -0.02563
|
|
57 10F+2 0.00000 0.00090 -0.00315 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.00315 0.00000
|
|
59 10F+3 -0.00062 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.37258 1.40257 1.79435 1.79460 1.91660
|
|
1 1 N 1S 0.00000 -0.03416 0.00000 -0.00035 -0.06474
|
|
2 2S 0.00000 -0.23549 0.00000 0.00555 0.04076
|
|
3 3S 0.00000 0.08050 0.00000 -0.00034 0.00373
|
|
4 4S 0.00000 -5.16376 0.00000 0.10571 1.60087
|
|
5 5PX -0.05179 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.04948 0.00000 0.00254 0.30187
|
|
8 6PX -0.12176 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -1.02223 0.00000 0.02990 0.47152
|
|
11 7PX 0.33383 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -2.80102 0.00000 0.06218 1.21518
|
|
14 8D 0 0.00000 -0.04059 0.00000 -0.00095 -0.04652
|
|
15 8D+1 -0.00771 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 0.00042 0.00000 0.00685 0.00146
|
|
18 8D-2 0.00000 0.00000 0.00681 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.98006 0.00000 0.05277 1.65014
|
|
20 9D+1 1.03066 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 -0.02348 0.00000 -0.52039 0.00966
|
|
23 9D-2 0.00000 0.00000 -0.52062 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.14941 0.00000 0.00303 0.02810
|
|
25 10F+1 0.01378 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 0.00046 0.00000 0.03482 -0.00027
|
|
28 10F-2 0.00000 0.00000 0.03483 0.00000 0.00000
|
|
29 10F+3 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.03298 0.00000 -0.00034 -0.00425
|
|
32 2S 0.00000 -1.24937 0.00000 -0.00356 -0.96805
|
|
33 3S 0.00000 -0.38036 0.00000 -0.00125 -0.24667
|
|
34 4S 0.00000 7.15235 0.00000 -0.13047 -1.42506
|
|
35 5PX -0.10472 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.02556 0.00000 0.00240 0.16749
|
|
38 6PX -0.34063 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -0.84695 0.00000 0.03510 1.00031
|
|
41 7PX -0.25909 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -2.35375 0.00000 0.03595 0.04164
|
|
44 8D 0 0.00000 -0.01086 0.00000 0.00097 0.01104
|
|
45 8D+1 -0.02315 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 -0.00151 0.00000 -0.01207 -0.00029
|
|
48 8D-2 0.00000 0.00000 -0.01206 0.00000 0.00000
|
|
49 9D 0 0.00000 0.22949 0.00000 -0.01001 -0.09508
|
|
50 9D+1 -0.17596 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00812 0.00000 1.00131 -0.02165
|
|
53 9D-2 0.00000 0.00000 1.00160 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.06220 0.00000 0.00123 -0.01715
|
|
55 10F+1 -0.02604 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 -0.00030 0.00000 -0.00499 0.00023
|
|
58 10F-2 0.00000 0.00000 -0.00499 0.00000 0.00000
|
|
59 10F+3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.28717 2.29611 2.52597 3.20494 3.23964
|
|
1 1 N 1S 0.00000 0.00000 0.00109 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.28196 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.44003 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.78088 0.00000 0.00000
|
|
5 5PX 0.22655 0.00000 0.00000 0.00000 -1.22945
|
|
6 5PY 0.00000 0.23122 0.00000 -1.21958 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.04853 0.00000 0.00000
|
|
8 6PX 0.29080 0.00000 0.00000 0.00000 1.53704
|
|
9 6PY 0.00000 0.26014 0.00000 1.55630 0.00000
|
|
10 6PZ 0.00000 0.00000 -1.80158 0.00000 0.00000
|
|
11 7PX 0.64133 0.00000 0.00000 0.00000 -0.51493
|
|
12 7PY 0.00000 0.65269 0.00000 -0.51378 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.04694 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00716 0.00000 0.00000
|
|
15 8D+1 -0.05080 0.00000 0.00000 0.00000 -0.04085
|
|
16 8D-1 0.00000 -0.04917 0.00000 -0.03749 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.62084 0.00000 0.00000
|
|
20 9D+1 1.17693 0.00000 0.00000 0.00000 0.22162
|
|
21 9D-1 0.00000 1.17700 0.00000 0.22902 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.00250 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.09572 0.00000 0.00000
|
|
25 10F+1 0.04432 0.00000 0.00000 0.00000 -0.10593
|
|
26 10F-1 0.00000 0.04493 0.00000 -0.10029 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00010 0.00000 0.00000 0.00000 0.00719
|
|
30 10F-3 0.00000 -0.00002 0.00000 0.00728 0.00000
|
|
31 2 O 1S 0.00000 0.00000 -0.00750 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.30127 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.19057 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 4.27298 0.00000 0.00000
|
|
35 5PX -0.06372 0.00000 0.00000 0.00000 -0.18421
|
|
36 5PY 0.00000 -0.06145 0.00000 -0.19092 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.26263 0.00000 0.00000
|
|
38 6PX -0.15980 0.00000 0.00000 0.00000 0.07464
|
|
39 6PY 0.00000 -0.15417 0.00000 0.07423 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.63731 0.00000 0.00000
|
|
41 7PX -0.84707 0.00000 0.00000 0.00000 -0.13167
|
|
42 7PY 0.00000 -0.84905 0.00000 -0.14171 0.00000
|
|
43 7PZ 0.00000 0.00000 -2.20619 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.01559 0.00000 0.00000
|
|
45 8D+1 -0.01680 0.00000 0.00000 0.00000 0.00654
|
|
46 8D-1 0.00000 -0.01526 0.00000 0.00523 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 1.70272 0.00000 0.00000
|
|
50 9D+1 1.41435 0.00000 0.00000 0.00000 0.32636
|
|
51 9D-1 0.00000 1.40945 0.00000 0.34279 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.04330 0.00000 0.00000
|
|
55 10F+1 -0.02846 0.00000 0.00000 0.00000 -0.02026
|
|
56 10F-1 0.00000 -0.02811 0.00000 -0.01851 0.00000
|
|
57 10F+2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 -0.00018 0.00000 0.00000 0.00000 0.00075
|
|
60 10F-3 0.00000 -0.00017 0.00000 0.00075 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 3.46921 4.00337 4.02058 4.12804 4.12809
|
|
1 1 N 1S -0.06863 0.00000 0.00000 0.00000 0.01114
|
|
2 2S 0.11953 0.00000 0.00000 0.00000 0.00435
|
|
3 3S 0.16313 0.00000 0.00000 0.00000 -0.02581
|
|
4 4S 1.69979 0.00000 0.00000 0.00000 -0.07740
|
|
5 5PX 0.00000 0.00000 0.07711 0.00000 0.00000
|
|
6 5PY 0.00000 0.08559 0.00000 0.00000 0.00000
|
|
7 5PZ -1.12234 0.00000 0.00000 0.00000 0.02718
|
|
8 6PX 0.00000 0.00000 -0.16222 0.00000 0.00000
|
|
9 6PY 0.00000 -0.17768 0.00000 0.00000 0.00000
|
|
10 6PZ 1.98795 0.00000 0.00000 0.00000 -0.07970
|
|
11 7PX 0.00000 0.00000 0.20476 0.00000 0.00000
|
|
12 7PY 0.00000 0.20775 0.00000 0.00000 0.00000
|
|
13 7PZ 0.29408 0.00000 0.00000 0.00000 -0.02140
|
|
14 8D 0 -0.00524 0.00000 0.00000 0.00000 -0.00432
|
|
15 8D+1 0.00000 0.00000 0.23065 0.00000 0.00000
|
|
16 8D-1 0.00000 0.22737 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00329 0.00000 0.00000 0.00000 0.17301
|
|
18 8D-2 0.00000 0.00000 0.00000 0.17314 0.00000
|
|
19 9D 0 0.63468 0.00000 0.00000 0.00000 -0.03434
|
|
20 9D+1 0.00000 0.00000 -0.17138 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.17884 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00135 0.00000 0.00000 0.00000 -0.07460
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.07462 0.00000
|
|
24 10F 0 -0.24558 0.00000 0.00000 0.00000 -0.01534
|
|
25 10F+1 0.00000 0.00000 0.38829 0.00000 0.00000
|
|
26 10F-1 0.00000 0.38264 0.00000 0.00000 0.00000
|
|
27 10F+2 0.01321 0.00000 0.00000 0.00000 0.89303
|
|
28 10F-2 0.00000 0.00000 0.00000 0.89339 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.01521 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.01493 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00351 0.00000 0.00000 0.00000 -0.00037
|
|
32 2S -0.21185 0.00000 0.00000 0.00000 0.02040
|
|
33 3S -0.04423 0.00000 0.00000 0.00000 0.00641
|
|
34 4S -1.87596 0.00000 0.00000 0.00000 0.07966
|
|
35 5PX 0.00000 0.00000 -1.08624 0.00000 0.00000
|
|
36 5PY 0.00000 -1.08491 0.00000 0.00000 0.00000
|
|
37 5PZ 0.20541 0.00000 0.00000 0.00000 0.01028
|
|
38 6PX 0.00000 0.00000 1.18007 0.00000 0.00000
|
|
39 6PY 0.00000 1.19750 0.00000 0.00000 0.00000
|
|
40 6PZ 0.44418 0.00000 0.00000 0.00000 -0.05618
|
|
41 7PX 0.00000 0.00000 -0.53092 0.00000 0.00000
|
|
42 7PY 0.00000 -0.53455 0.00000 0.00000 0.00000
|
|
43 7PZ 0.87105 0.00000 0.00000 0.00000 -0.02068
|
|
44 8D 0 0.00736 0.00000 0.00000 0.00000 -0.00347
|
|
45 8D+1 0.00000 0.00000 -0.06700 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.06614 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00052 0.00000 0.00000 0.00000 0.01199
|
|
48 8D-2 0.00000 0.00000 0.00000 0.01196 0.00000
|
|
49 9D 0 -0.17181 0.00000 0.00000 0.00000 0.01939
|
|
50 9D+1 0.00000 0.00000 0.11889 0.00000 0.00000
|
|
51 9D-1 0.00000 0.11009 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00548 0.00000 0.00000 0.00000 -0.23342
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.23353 0.00000
|
|
54 10F 0 0.20310 0.00000 0.00000 0.00000 -0.00241
|
|
55 10F+1 0.00000 0.00000 0.01873 0.00000 0.00000
|
|
56 10F-1 0.00000 0.01710 0.00000 0.00000 0.00000
|
|
57 10F+2 -0.00411 0.00000 0.00000 0.00000 -0.29049
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.29058 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00141 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 4.13168 4.13168 4.32690 4.46865 4.46890
|
|
1 1 N 1S 0.00000 0.00000 0.41455 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.21146 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.96625 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.56234 0.00000 0.00000
|
|
5 5PX 0.00000 0.01061 0.00000 -0.16915 0.00000
|
|
6 5PY 0.01133 0.00000 0.00000 0.00000 -0.16034
|
|
7 5PZ 0.00000 0.00000 0.45031 0.00000 0.00000
|
|
8 6PX 0.00000 -0.01793 0.00000 0.22224 0.00000
|
|
9 6PY -0.01725 0.00000 0.00000 0.00000 0.21535
|
|
10 6PZ 0.00000 0.00000 -2.13751 0.00000 0.00000
|
|
11 7PX 0.00000 0.00716 0.00000 -0.14254 0.00000
|
|
12 7PY 0.00781 0.00000 0.00000 0.00000 -0.14134
|
|
13 7PZ 0.00000 0.00000 -0.95229 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.03365 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00187 0.00000 0.77559 0.00000
|
|
16 8D-1 0.00181 0.00000 0.00000 0.00000 0.78213
|
|
17 8D+2 0.00000 0.00000 -0.00771 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -1.21766 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.00619 0.00000 -0.31109 0.00000
|
|
21 9D-1 -0.00624 0.00000 0.00000 0.00000 -0.32128
|
|
22 9D+2 0.00000 0.00000 0.00156 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.66503 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00241 0.00000 0.27706 0.00000
|
|
26 10F-1 0.00226 0.00000 0.00000 0.00000 0.27581
|
|
27 10F+2 0.00000 0.00000 -0.02038 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.98759 0.00000 0.00531 0.00000
|
|
30 10F-3 0.98760 0.00000 0.00000 0.00000 0.00513
|
|
31 2 O 1S 0.00000 0.00000 -0.01557 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.62922 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.21721 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 2.73752 0.00000 0.00000
|
|
35 5PX 0.00000 -0.01802 0.00000 0.44467 0.00000
|
|
36 5PY -0.01790 0.00000 0.00000 0.00000 0.43520
|
|
37 5PZ 0.00000 0.00000 0.81156 0.00000 0.00000
|
|
38 6PX 0.00000 0.02242 0.00000 -0.63611 0.00000
|
|
39 6PY 0.02158 0.00000 0.00000 0.00000 -0.62504
|
|
40 6PZ 0.00000 0.00000 -2.39312 0.00000 0.00000
|
|
41 7PX 0.00000 -0.00818 0.00000 0.34861 0.00000
|
|
42 7PY -0.00851 0.00000 0.00000 0.00000 0.34737
|
|
43 7PZ 0.00000 0.00000 -0.43763 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.06507 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.00041 0.00000 -0.13246 0.00000
|
|
46 8D-1 -0.00041 0.00000 0.00000 0.00000 -0.13157
|
|
47 8D+2 0.00000 0.00000 0.00105 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.68730 0.00000 0.00000
|
|
50 9D+1 0.00000 -0.00389 0.00000 0.25160 0.00000
|
|
51 9D-1 -0.00400 0.00000 0.00000 0.00000 0.24675
|
|
52 9D+2 0.00000 0.00000 0.00494 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.02486 0.00000 0.00000
|
|
55 10F+1 0.00000 -0.00127 0.00000 0.42312 0.00000
|
|
56 10F-1 -0.00123 0.00000 0.00000 0.00000 0.42226
|
|
57 10F+2 0.00000 0.00000 0.00457 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.11342 0.00000 -0.00371 0.00000
|
|
60 10F-3 0.11342 0.00000 0.00000 0.00000 -0.00376
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 4.71702 4.76183 4.76242 5.12851 5.13028
|
|
1 1 N 1S -0.18092 0.00000 -0.00429 0.00000 0.00000
|
|
2 2S -0.46902 0.00000 -0.01556 0.00000 0.00000
|
|
3 3S 0.42348 0.00000 0.00995 0.00000 0.00000
|
|
4 4S -0.89903 0.00000 -0.04186 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.20225 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.19994
|
|
7 5PZ -0.13205 0.00000 -0.00415 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.53960 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.53835
|
|
10 6PZ -0.12926 0.00000 -0.01032 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.26017 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.26208
|
|
13 7PZ -0.74974 0.00000 -0.03123 0.00000 0.00000
|
|
14 8D 0 0.92788 0.00000 0.03344 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.76796 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.76326
|
|
17 8D+2 -0.04346 0.00000 1.15910 0.00000 0.00000
|
|
18 8D-2 0.00000 1.15994 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.79533 0.00000 -0.03267 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 1.13166 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.13202
|
|
22 9D+2 0.02225 0.00000 -0.61700 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.61740 0.00000 0.00000 0.00000
|
|
24 10F 0 0.21756 0.00000 0.01166 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.94530 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.94750
|
|
27 10F+2 0.01254 0.00000 -0.16966 0.00000 0.00000
|
|
28 10F-2 0.00000 -0.16998 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00339 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00340
|
|
31 2 O 1S 0.02062 0.00000 0.00060 0.00000 0.00000
|
|
32 2S -0.07570 0.00000 -0.00461 0.00000 0.00000
|
|
33 3S 0.00507 0.00000 -0.00017 0.00000 0.00000
|
|
34 4S 1.39667 0.00000 0.06423 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.29815 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.29592
|
|
37 5PZ 0.47372 0.00000 0.02429 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 -0.86980 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.87100
|
|
40 6PZ -0.59186 0.00000 -0.03114 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 -0.27439 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 -0.27515
|
|
43 7PZ -0.27935 0.00000 -0.01297 0.00000 0.00000
|
|
44 8D 0 0.28660 0.00000 0.01131 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.11962 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.12199
|
|
47 8D+2 -0.00209 0.00000 0.02992 0.00000 0.00000
|
|
48 8D-2 0.00000 0.02997 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.16502 0.00000 -0.00322 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.79016 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.79295
|
|
52 9D+2 -0.00488 0.00000 0.10453 0.00000 0.00000
|
|
53 9D-2 0.00000 0.10464 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.14485 0.00000 -0.00355 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.04565 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.04874
|
|
57 10F+2 -0.00210 0.00000 0.00254 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00266 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 -0.00475 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00501
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 5.21744 5.50074 5.50074 5.98785 5.98792
|
|
1 1 N 1S 0.02302 0.00000 0.00000 0.00000 0.00448
|
|
2 2S 0.11354 0.00000 0.00000 0.00000 0.00699
|
|
3 3S -0.07857 0.00000 0.00000 0.00000 -0.01111
|
|
4 4S 0.28546 0.00000 0.00000 0.00000 -0.00291
|
|
5 5PX 0.00000 0.00000 -0.00225 0.00000 0.00000
|
|
6 5PY 0.00000 -0.00251 0.00000 0.00000 0.00000
|
|
7 5PZ -0.06155 0.00000 0.00000 0.00000 -0.00342
|
|
8 6PX 0.00000 0.00000 0.00579 0.00000 0.00000
|
|
9 6PY 0.00000 0.00565 0.00000 0.00000 0.00000
|
|
10 6PZ 0.32457 0.00000 0.00000 0.00000 -0.00044
|
|
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
12 7PY 0.00000 -0.00020 0.00000 0.00000 0.00000
|
|
13 7PZ 0.22748 0.00000 0.00000 0.00000 0.00212
|
|
14 8D 0 -0.35689 0.00000 0.00000 0.00000 -0.01012
|
|
15 8D+1 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.00076 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00648 0.00000 0.00000 0.00000 0.04573
|
|
18 8D-2 0.00000 0.00000 0.00000 0.04578 0.00000
|
|
19 9D 0 0.67064 0.00000 0.00000 0.00000 0.00955
|
|
20 9D+1 0.00000 0.00000 0.00602 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00628 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00145 0.00000 0.00000 0.00000 0.14518
|
|
23 9D-2 0.00000 0.00000 0.00000 0.14518 0.00000
|
|
24 10F 0 0.88034 0.00000 0.00000 0.00000 0.00999
|
|
25 10F+1 0.00000 0.00000 0.00613 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00637 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.00398 0.00000 0.00000 0.00000 0.53283
|
|
28 10F-2 0.00000 0.00000 0.00000 0.53289 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.16423 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.16423 0.00000 0.00000 0.00000
|
|
31 2 O 1S -0.05578 0.00000 0.00000 0.00000 -0.00238
|
|
32 2S -0.67398 0.00000 0.00000 0.00000 -0.01144
|
|
33 3S -0.15356 0.00000 0.00000 0.00000 0.00068
|
|
34 4S 0.00043 0.00000 0.00000 0.00000 0.00763
|
|
35 5PX 0.00000 0.00000 0.00644 0.00000 0.00000
|
|
36 5PY 0.00000 0.00665 0.00000 0.00000 0.00000
|
|
37 5PZ 0.61839 0.00000 0.00000 0.00000 0.01090
|
|
38 6PX 0.00000 0.00000 -0.01321 0.00000 0.00000
|
|
39 6PY 0.00000 -0.01332 0.00000 0.00000 0.00000
|
|
40 6PZ -0.14149 0.00000 0.00000 0.00000 -0.01038
|
|
41 7PX 0.00000 0.00000 0.00159 0.00000 0.00000
|
|
42 7PY 0.00000 0.00173 0.00000 0.00000 0.00000
|
|
43 7PZ 0.06049 0.00000 0.00000 0.00000 -0.00007
|
|
44 8D 0 0.06193 0.00000 0.00000 0.00000 0.00454
|
|
45 8D+1 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00087 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00046 0.00000 0.00000 0.00000 -0.23235
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.23231 0.00000
|
|
49 9D 0 -0.00337 0.00000 0.00000 0.00000 0.00237
|
|
50 9D+1 0.00000 0.00000 0.00637 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00658 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00038 0.00000 0.00000 0.00000 -0.04693
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.04695 0.00000
|
|
54 10F 0 0.51701 0.00000 0.00000 0.00000 0.00041
|
|
55 10F+1 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
57 10F+2 -0.01406 0.00000 0.00000 0.00000 0.98177
|
|
58 10F-2 0.00000 0.00000 0.00000 0.98190 0.00000
|
|
59 10F+3 0.00000 0.00000 0.99485 0.00000 0.00000
|
|
60 10F-3 0.00000 0.99485 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 6.67982 6.67987 6.78631 6.91146 6.91437
|
|
1 1 N 1S 0.00000 -0.00486 -0.41445 0.00000 0.00000
|
|
2 2S 0.00000 -0.01333 -0.64120 0.00000 0.00000
|
|
3 3S 0.00000 0.00870 0.99135 0.00000 0.00000
|
|
4 4S 0.00000 -0.00618 0.15757 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.05268 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.05217
|
|
7 5PZ 0.00000 0.00117 0.42370 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.04880 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.04442
|
|
10 6PZ 0.00000 -0.00470 -0.10818 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.13755 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.13763
|
|
13 7PZ 0.00000 -0.00399 -0.10703 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00346 0.70087 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.15994 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.15668
|
|
17 8D+2 0.00000 -0.04524 0.00182 0.00000 0.00000
|
|
18 8D-2 -0.04525 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00167 -0.45597 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.05940 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.06188
|
|
22 9D+2 0.00000 0.16117 -0.00088 0.00000 0.00000
|
|
23 9D-2 0.16117 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00405 0.02000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.38600 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.38377
|
|
27 10F+2 0.00000 0.16900 0.00239 0.00000 0.00000
|
|
28 10F-2 0.16897 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00046
|
|
31 2 O 1S 0.00000 0.00142 0.22260 0.00000 0.00000
|
|
32 2S 0.00000 -0.00070 0.62596 0.00000 0.00000
|
|
33 3S 0.00000 -0.00412 -0.31212 0.00000 0.00000
|
|
34 4S 0.00000 0.01511 -0.28620 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.08949 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.08729
|
|
37 5PZ 0.00000 0.00174 -0.23636 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 -0.24549 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.24194
|
|
40 6PZ 0.00000 -0.00242 0.30070 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.19378 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.19475
|
|
43 7PZ 0.00000 -0.00760 0.01050 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.00851 -0.53238 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 1.13741 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 1.13878
|
|
47 8D+2 0.00000 1.14764 -0.01027 0.00000 0.00000
|
|
48 8D-2 1.14771 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00581 -0.07357 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.49878 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.50466
|
|
52 9D+2 0.00000 -0.65624 0.00483 0.00000 0.00000
|
|
53 9D-2 -0.65627 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00381 0.81222 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 -0.20371 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 -0.19936
|
|
57 10F+2 0.00000 0.23397 0.00596 0.00000 0.00000
|
|
58 10F-2 0.23390 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00047
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 7.38618 7.39815 7.52987 7.63965 13.99326
|
|
1 1 N 1S 0.00000 0.00000 -0.80124 -0.50004 1.10247
|
|
2 2S 0.00000 0.00000 -2.50005 -2.33721 4.89319
|
|
3 3S 0.00000 0.00000 1.59126 0.47809 -1.84197
|
|
4 4S 0.00000 0.00000 -2.25518 -1.86226 1.86603
|
|
5 5PX -0.20954 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.20906 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.42191 -0.25803 -0.44726
|
|
8 6PX 1.00047 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.00075 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -1.80547 -1.46463 4.58805
|
|
11 7PX 0.14453 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.14491 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.32598 -0.87054 0.89781
|
|
14 8D 0 0.00000 0.00000 -0.17867 -0.39215 0.81750
|
|
15 8D+1 0.47214 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.47220 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00059 0.00017 -0.00019
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.90354 -0.19136 2.08069
|
|
20 9D+1 0.83609 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.83648 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00024 -0.00067 -0.00002
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.49748 0.19034 0.97913
|
|
25 10F+1 0.89970 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.90182 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.00015 -0.00058 0.00015
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00049 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00049 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 -0.75657 -0.32641 -1.25522
|
|
32 2S 0.00000 0.00000 -1.43956 -1.04670 -4.66275
|
|
33 3S 0.00000 0.00000 1.58252 0.37696 2.22459
|
|
34 4S 0.00000 0.00000 4.33027 3.98190 -2.87110
|
|
35 5PX 0.33212 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.33102 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.09459 0.55888 -0.67161
|
|
38 6PX -0.93526 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 -0.93514 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -1.38339 -1.41111 4.22225
|
|
41 7PX -0.32339 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 -0.32382 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -1.41178 -1.75006 1.16211
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|
44 8D 0 0.00000 0.00000 0.44333 -0.99620 -0.32379
|
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45 8D+1 -0.37755 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.37318 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00153 -0.00510 0.00022
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.49771 1.75116 -1.81910
|
|
50 9D+1 1.28635 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 1.28540 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.00034 0.00358 0.00000
|
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.05658 -0.63792 0.63950
|
|
55 10F+1 -1.18747 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 -1.18848 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00064 -0.00122 0.00006
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 -0.00124 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 -0.00123 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00179
|
|
2 2S -0.12216 0.29045
|
|
3 3S 0.00965 0.07906 0.02346
|
|
4 4S -0.07572 0.20133 0.05566 0.21854
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03320
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.01545 -0.04046 -0.01154 -0.10343 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04522
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.01432 -0.05057 -0.01461 -0.12260 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02591
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.01279 -0.03618 -0.01010 -0.04931 0.00000
|
|
14 8D 0 -0.00046 0.00151 0.00037 -0.00592 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00333
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00009 -0.00022 -0.00007 -0.00031 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00149 0.00056 0.00005 -0.00563 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00811
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00002 -0.00041 -0.00012 -0.00059 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00094 0.00187 0.00049 -0.00089 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00155
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.00001 0.00004 0.00001 -0.00044 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 0.00030
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00366 0.00114 0.00010 0.00772 0.00000
|
|
32 2S -0.00347 -0.00975 -0.00347 -0.02624 0.00000
|
|
33 3S -0.00032 -0.00464 -0.00152 -0.00673 0.00000
|
|
34 4S 0.01967 -0.05809 -0.01622 -0.03171 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05107
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.01888 -0.04566 -0.01206 0.04695 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06648
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.02092 -0.05245 -0.01386 0.06116 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04326
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00180 -0.00547 -0.00126 0.05183 0.00000
|
|
44 8D 0 -0.00161 0.00381 0.00101 -0.00215 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00216
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.00003 0.00009 0.00003 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00274 0.00672 0.00178 -0.00534 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00649
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00037 0.00104 0.00028 0.00051 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00105 -0.00168 -0.00043 0.00160 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00129
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00013 -0.00035 -0.00009 0.00008 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.14548
|
|
7 5PZ 0.00000 0.07877
|
|
8 6PX 0.00000 0.00000 0.06159
|
|
9 6PY 0.19559 0.00000 0.00000 0.26301
|
|
10 6PZ 0.00000 0.09191 0.00000 0.00000 0.10731
|
|
11 7PX 0.00000 0.00000 0.03529 0.00000 0.00000
|
|
12 7PY 0.14754 0.00000 0.00000 0.19895 0.00000
|
|
13 7PZ 0.00000 0.02849 0.00000 0.00000 0.03351
|
|
14 8D 0 0.00000 0.00672 0.00000 0.00000 0.00777
|
|
15 8D+1 0.00000 0.00000 0.00454 0.00000 0.00000
|
|
16 8D-1 0.00119 0.00000 0.00000 0.00147 0.00000
|
|
17 8D+2 0.00000 0.00018 0.00000 0.00000 0.00021
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00620 0.00000 0.00000 0.00718
|
|
20 9D+1 0.00000 0.00000 0.01105 0.00000 0.00000
|
|
21 9D-1 0.00143 0.00000 0.00000 0.00167 0.00000
|
|
22 9D+2 0.00000 0.00042 0.00000 0.00000 0.00049
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00196 0.00000 0.00000 0.00225
|
|
25 10F+1 0.00000 0.00000 0.00212 0.00000 0.00000
|
|
26 10F-1 0.00001 0.00000 0.00000 -0.00006 0.00000
|
|
27 10F+2 0.00000 0.00047 0.00000 0.00000 0.00054
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
30 10F-3 0.00005 0.00000 0.00000 0.00006 0.00000
|
|
31 2 O 1S 0.00000 -0.01569 0.00000 0.00000 -0.01676
|
|
32 2S 0.00000 0.03793 0.00000 0.00000 0.04369
|
|
33 3S 0.00000 0.00902 0.00000 0.00000 0.01045
|
|
34 4S 0.00000 0.01166 0.00000 0.00000 0.01397
|
|
35 5PX 0.00000 0.00000 0.06955 0.00000 0.00000
|
|
36 5PY -0.02530 0.00000 0.00000 -0.03674 0.00000
|
|
37 5PZ 0.00000 -0.06543 0.00000 0.00000 -0.07546
|
|
38 6PX 0.00000 0.00000 0.09055 0.00000 0.00000
|
|
39 6PY -0.03189 0.00000 0.00000 -0.04636 0.00000
|
|
40 6PZ 0.00000 -0.08175 0.00000 0.00000 -0.09433
|
|
41 7PX 0.00000 0.00000 0.05892 0.00000 0.00000
|
|
42 7PY -0.06668 0.00000 0.00000 -0.09228 0.00000
|
|
43 7PZ 0.00000 -0.04907 0.00000 0.00000 -0.05697
|
|
44 8D 0 0.00000 0.00408 0.00000 0.00000 0.00468
|
|
45 8D+1 0.00000 0.00000 -0.00294 0.00000 0.00000
|
|
46 8D-1 -0.00395 0.00000 0.00000 -0.00527 0.00000
|
|
47 8D+2 0.00000 0.00004 0.00000 0.00000 0.00005
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00849 0.00000 0.00000 0.00978
|
|
50 9D+1 0.00000 0.00000 -0.00884 0.00000 0.00000
|
|
51 9D-1 -0.00770 0.00000 0.00000 -0.01021 0.00000
|
|
52 9D+2 0.00000 0.00004 0.00000 0.00000 0.00003
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00245 0.00000 0.00000 -0.00282
|
|
55 10F+1 0.00000 0.00000 0.00176 0.00000 0.00000
|
|
56 10F-1 0.00213 0.00000 0.00000 0.00283 0.00000
|
|
57 10F+2 0.00000 -0.00026 0.00000 0.00000 -0.00029
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
60 10F-3 0.00017 0.00000 0.00000 0.00022 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.02022
|
|
12 7PY 0.00000 0.15641
|
|
13 7PZ 0.00000 0.00000 0.01203
|
|
14 8D 0 0.00000 0.00000 0.00202 0.00069
|
|
15 8D+1 0.00260 0.00000 0.00000 0.00000 0.00033
|
|
16 8D-1 0.00000 -0.00023 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00008 0.00001 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00192 0.00066 0.00000
|
|
20 9D+1 0.00633 0.00000 0.00000 0.00000 0.00081
|
|
21 9D-1 0.00000 -0.00135 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00016 0.00004 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00047 0.00023 0.00000
|
|
25 10F+1 0.00121 0.00000 0.00000 0.00000 0.00016
|
|
26 10F-1 0.00000 -0.00075 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00015 0.00005 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00023 0.00000 0.00000 0.00000 0.00003
|
|
30 10F-3 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 -0.00539 -0.00225 0.00000
|
|
32 2S 0.00000 0.00000 0.01217 0.00594 0.00000
|
|
33 3S 0.00000 0.00000 0.00302 0.00150 0.00000
|
|
34 4S 0.00000 0.00000 0.00786 0.00174 0.00000
|
|
35 5PX 0.03986 0.00000 0.00000 0.00000 0.00512
|
|
36 5PY 0.00000 -0.05695 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.01752 -0.00640 0.00000
|
|
38 6PX 0.05188 0.00000 0.00000 0.00000 0.00667
|
|
39 6PY 0.00000 -0.07231 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.02226 -0.00791 0.00000
|
|
41 7PX 0.03376 0.00000 0.00000 0.00000 0.00434
|
|
42 7PY 0.00000 -0.09775 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.01547 -0.00416 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00100 0.00045 0.00000
|
|
45 8D+1 -0.00168 0.00000 0.00000 0.00000 -0.00022
|
|
46 8D-1 0.00000 -0.00348 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00220 0.00089 0.00000
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|
50 9D+1 -0.00507 0.00000 0.00000 0.00000 -0.00065
|
|
51 9D-1 0.00000 -0.00614 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.00007 0.00002 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00065 -0.00026 0.00000
|
|
55 10F+1 0.00101 0.00000 0.00000 0.00000 0.00013
|
|
56 10F-1 0.00000 0.00173 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 -0.00005 -0.00003 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00021 0.00000 0.00000 0.00000 0.00003
|
|
60 10F-3 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00031
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00002 0.00000 0.00071
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
21 9D-1 0.00060 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
26 10F-1 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00005 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 0.00007
|
|
30 10F-3 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 -0.00006 0.00000 -0.00359 0.00000
|
|
32 2S 0.00000 0.00018 0.00000 0.00981 0.00000
|
|
33 3S 0.00000 0.00005 0.00000 0.00264 0.00000
|
|
34 4S 0.00000 0.00012 0.00000 0.00470 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.01247
|
|
36 5PY 0.00639 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.00009 0.00000 -0.00455 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01624
|
|
39 6PY 0.00817 0.00000 0.00000 0.00000 0.00000
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40 6PZ 0.00000 -0.00011 0.00000 -0.00562 0.00000
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41 7PX 0.00000 0.00000 0.00000 0.00000 0.01057
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42 7PY 0.00581 0.00000 0.00000 0.00000 0.00000
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43 7PZ 0.00000 -0.00008 0.00000 -0.00272 0.00000
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44 8D 0 0.00000 0.00001 0.00000 0.00039 0.00000
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45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00053
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46 8D-1 -0.00014 0.00000 0.00000 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9D 0 0.00000 0.00001 0.00000 0.00072 0.00000
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50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00159
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51 9D-1 -0.00041 0.00000 0.00000 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.00000 0.00000 0.00000 -0.00023 0.00000
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55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
56 10F-1 0.00011 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 -0.00003 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
60 10F-3 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00117
|
|
22 9D+2 0.00000 0.00001
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00001 0.00000 0.00009
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
26 10F-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
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 0.00001
|
|
30 10F-3 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 -0.00040 0.00000 -0.00111 0.00000
|
|
32 2S 0.00000 0.00106 0.00000 0.00247 0.00000
|
|
33 3S 0.00000 0.00029 0.00000 0.00063 0.00000
|
|
34 4S 0.00000 0.00068 0.00000 0.00069 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00239
|
|
36 5PY 0.01268 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.00007 0.00000 -0.00212 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00311
|
|
39 6PY 0.01621 0.00000 0.00000 0.00000 0.00000
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40 6PZ 0.00000 -0.00009 0.00000 -0.00260 0.00000
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41 7PX 0.00000 0.00000 0.00000 0.00000 0.00202
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42 7PY 0.01180 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.00004 0.00000 -0.00122 0.00000
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44 8D 0 0.00000 0.00002 0.00000 0.00016 0.00000
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45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00010
|
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46 8D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9D 0 0.00000 0.00002 0.00000 0.00031 0.00000
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50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
51 9D-1 -0.00076 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.00000 -0.00001 0.00000 -0.00009 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
56 10F-1 0.00020 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 -0.00001 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
60 10F-3 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00008
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 -0.00018 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00046 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00012 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
36 5PY 0.00347 0.00000 0.00000 0.00000 0.00058
|
|
37 5PZ 0.00000 -0.00041 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00060 0.00000
|
|
39 6PY 0.00443 0.00000 0.00000 0.00000 0.00074
|
|
40 6PZ 0.00000 -0.00051 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
42 7PY 0.00334 0.00000 0.00000 0.00000 0.00054
|
|
43 7PZ 0.00000 -0.00027 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
46 8D-1 -0.00006 0.00000 0.00000 0.00000 -0.00001
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
51 9D-1 -0.00018 0.00000 0.00000 0.00000 -0.00003
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
56 10F-1 0.00005 0.00000 0.00000 0.00000 0.00001
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 O 1S 1.00159
|
|
32 2S -0.12531 0.28860
|
|
33 3S 0.00952 0.08096 0.02488
|
|
34 4S -0.07080 0.18523 0.05327 0.13389
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.07855
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01381 0.03403 0.01196 0.05161 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.10226
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.01292 0.04244 0.01508 0.06348 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.06654
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.01514 0.03834 0.01236 0.04108 0.00000
|
|
44 8D 0 -0.00053 0.00148 0.00028 -0.00100 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00332
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.00005 -0.00016 -0.00005 -0.00014 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00102 0.00027 -0.00027 -0.00373 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00998
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00003 -0.00014 -0.00006 -0.00033 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00074 -0.00134 -0.00029 0.00017 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00199
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00002 -0.00008 -0.00001 0.00010 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.14877
|
|
37 5PZ 0.00000 0.09497
|
|
38 6PX 0.00000 0.00000 0.13312
|
|
39 6PY 0.18998 0.00000 0.00000 0.24261
|
|
40 6PZ 0.00000 0.11725 0.00000 0.00000 0.14483
|
|
41 7PX 0.00000 0.00000 0.08662 0.00000 0.00000
|
|
42 7PY 0.15060 0.00000 0.00000 0.19220 0.00000
|
|
43 7PZ 0.00000 0.06575 0.00000 0.00000 0.08158
|
|
44 8D 0 0.00000 -0.00530 0.00000 0.00000 -0.00652
|
|
45 8D+1 0.00000 0.00000 -0.00432 0.00000 0.00000
|
|
46 8D-1 -0.00175 0.00000 0.00000 -0.00225 0.00000
|
|
47 8D+2 0.00000 -0.00011 0.00000 0.00000 -0.00014
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.01138 0.00000 0.00000 -0.01403
|
|
50 9D+1 0.00000 0.00000 -0.01300 0.00000 0.00000
|
|
51 9D-1 -0.00634 0.00000 0.00000 -0.00812 0.00000
|
|
52 9D+2 0.00000 -0.00040 0.00000 0.00000 -0.00048
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00288 0.00000 0.00000 0.00355
|
|
55 10F+1 0.00000 0.00000 0.00259 0.00000 0.00000
|
|
56 10F-1 0.00160 0.00000 0.00000 0.00204 0.00000
|
|
57 10F+2 0.00000 0.00037 0.00000 0.00000 0.00045
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
60 10F-3 0.00053 0.00000 0.00000 0.00068 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.05637
|
|
42 7PY 0.00000 0.16440
|
|
43 7PZ 0.00000 0.00000 0.04880
|
|
44 8D 0 0.00000 0.00000 -0.00337 0.00034
|
|
45 8D+1 -0.00281 0.00000 0.00000 0.00000 0.00014
|
|
46 8D-1 0.00000 -0.00053 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.00008 0.00001 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00754 0.00069 0.00000
|
|
50 9D+1 -0.00846 0.00000 0.00000 0.00000 0.00042
|
|
51 9D-1 0.00000 -0.00386 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.00019 0.00003 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00185 -0.00019 0.00000
|
|
55 10F+1 0.00168 0.00000 0.00000 0.00000 -0.00008
|
|
56 10F-1 0.00000 0.00092 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00023 -0.00002 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00034 0.00000 0.00000 0.00000 -0.00002
|
|
60 10F-3 0.00000 0.00046 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00015
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00001 0.00000 0.00144
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00127
|
|
51 9D-1 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00025
|
|
56 10F-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
60 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00082
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00001 0.00000 0.00011
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 -0.00022 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
60 10F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00006
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00179
|
|
2 2S -0.12216 0.29045
|
|
3 3S 0.00965 0.07906 0.02346
|
|
4 4S -0.07572 0.20133 0.05566 0.21854
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03320
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.01545 -0.04046 -0.01154 -0.10343 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04522
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.01432 -0.05057 -0.01461 -0.12260 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02591
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.01279 -0.03618 -0.01010 -0.04931 0.00000
|
|
14 8D 0 -0.00046 0.00151 0.00037 -0.00592 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00333
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00009 -0.00022 -0.00007 -0.00031 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00149 0.00056 0.00005 -0.00563 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00811
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00002 -0.00041 -0.00012 -0.00059 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00094 0.00187 0.00049 -0.00089 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00155
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.00001 0.00004 0.00001 -0.00044 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 0.00030
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00366 0.00114 0.00010 0.00772 0.00000
|
|
32 2S -0.00347 -0.00975 -0.00347 -0.02624 0.00000
|
|
33 3S -0.00032 -0.00464 -0.00152 -0.00673 0.00000
|
|
34 4S 0.01967 -0.05809 -0.01622 -0.03171 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05107
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.01888 -0.04566 -0.01206 0.04695 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06648
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.02092 -0.05245 -0.01386 0.06116 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04326
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00180 -0.00547 -0.00126 0.05183 0.00000
|
|
44 8D 0 -0.00161 0.00381 0.00101 -0.00215 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00216
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.00003 0.00009 0.00003 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00274 0.00672 0.00178 -0.00534 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00649
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00037 0.00104 0.00028 0.00051 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00105 -0.00168 -0.00043 0.00160 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00129
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00013 -0.00035 -0.00009 0.00008 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.02802
|
|
7 5PZ 0.00000 0.07877
|
|
8 6PX 0.00000 0.00000 0.06159
|
|
9 6PY 0.03658 0.00000 0.00000 0.04777
|
|
10 6PZ 0.00000 0.09191 0.00000 0.00000 0.10731
|
|
11 7PX 0.00000 0.00000 0.03529 0.00000 0.00000
|
|
12 7PY 0.01603 0.00000 0.00000 0.02093 0.00000
|
|
13 7PZ 0.00000 0.02849 0.00000 0.00000 0.03351
|
|
14 8D 0 0.00000 0.00672 0.00000 0.00000 0.00777
|
|
15 8D+1 0.00000 0.00000 0.00454 0.00000 0.00000
|
|
16 8D-1 0.00284 0.00000 0.00000 0.00371 0.00000
|
|
17 8D+2 0.00000 0.00018 0.00000 0.00000 0.00021
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00620 0.00000 0.00000 0.00718
|
|
20 9D+1 0.00000 0.00000 0.01105 0.00000 0.00000
|
|
21 9D-1 0.00539 0.00000 0.00000 0.00704 0.00000
|
|
22 9D+2 0.00000 0.00042 0.00000 0.00000 0.00049
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00196 0.00000 0.00000 0.00225
|
|
25 10F+1 0.00000 0.00000 0.00212 0.00000 0.00000
|
|
26 10F-1 0.00137 0.00000 0.00000 0.00179 0.00000
|
|
27 10F+2 0.00000 0.00047 0.00000 0.00000 0.00054
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
30 10F-3 0.00024 0.00000 0.00000 0.00032 0.00000
|
|
31 2 O 1S 0.00000 -0.01569 0.00000 0.00000 -0.01676
|
|
32 2S 0.00000 0.03793 0.00000 0.00000 0.04369
|
|
33 3S 0.00000 0.00902 0.00000 0.00000 0.01045
|
|
34 4S 0.00000 0.01166 0.00000 0.00000 0.01397
|
|
35 5PX 0.00000 0.00000 0.06955 0.00000 0.00000
|
|
36 5PY 0.05227 0.00000 0.00000 0.06826 0.00000
|
|
37 5PZ 0.00000 -0.06543 0.00000 0.00000 -0.07546
|
|
38 6PX 0.00000 0.00000 0.09055 0.00000 0.00000
|
|
39 6PY 0.06687 0.00000 0.00000 0.08732 0.00000
|
|
40 6PZ 0.00000 -0.08175 0.00000 0.00000 -0.09433
|
|
41 7PX 0.00000 0.00000 0.05892 0.00000 0.00000
|
|
42 7PY 0.04218 0.00000 0.00000 0.05508 0.00000
|
|
43 7PZ 0.00000 -0.04907 0.00000 0.00000 -0.05697
|
|
44 8D 0 0.00000 0.00408 0.00000 0.00000 0.00468
|
|
45 8D+1 0.00000 0.00000 -0.00294 0.00000 0.00000
|
|
46 8D-1 -0.00173 0.00000 0.00000 -0.00225 0.00000
|
|
47 8D+2 0.00000 0.00004 0.00000 0.00000 0.00005
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00849 0.00000 0.00000 0.00978
|
|
50 9D+1 0.00000 0.00000 -0.00884 0.00000 0.00000
|
|
51 9D-1 -0.00452 0.00000 0.00000 -0.00590 0.00000
|
|
52 9D+2 0.00000 0.00004 0.00000 0.00000 0.00003
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00245 0.00000 0.00000 -0.00282
|
|
55 10F+1 0.00000 0.00000 0.00176 0.00000 0.00000
|
|
56 10F-1 0.00119 0.00000 0.00000 0.00155 0.00000
|
|
57 10F+2 0.00000 -0.00026 0.00000 0.00000 -0.00029
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
60 10F-3 0.00025 0.00000 0.00000 0.00033 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.02022
|
|
12 7PY 0.00000 0.00917
|
|
13 7PZ 0.00000 0.00000 0.01203
|
|
14 8D 0 0.00000 0.00000 0.00202 0.00069
|
|
15 8D+1 0.00260 0.00000 0.00000 0.00000 0.00033
|
|
16 8D-1 0.00000 0.00163 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00008 0.00001 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00192 0.00066 0.00000
|
|
20 9D+1 0.00633 0.00000 0.00000 0.00000 0.00081
|
|
21 9D-1 0.00000 0.00309 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00016 0.00004 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00047 0.00023 0.00000
|
|
25 10F+1 0.00121 0.00000 0.00000 0.00000 0.00016
|
|
26 10F-1 0.00000 0.00079 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00015 0.00005 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00023 0.00000 0.00000 0.00000 0.00003
|
|
30 10F-3 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 -0.00539 -0.00225 0.00000
|
|
32 2S 0.00000 0.00000 0.01217 0.00594 0.00000
|
|
33 3S 0.00000 0.00000 0.00302 0.00150 0.00000
|
|
34 4S 0.00000 0.00000 0.00786 0.00174 0.00000
|
|
35 5PX 0.03986 0.00000 0.00000 0.00000 0.00512
|
|
36 5PY 0.00000 0.02991 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.01752 -0.00640 0.00000
|
|
38 6PX 0.05188 0.00000 0.00000 0.00000 0.00667
|
|
39 6PY 0.00000 0.03825 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.02226 -0.00791 0.00000
|
|
41 7PX 0.03376 0.00000 0.00000 0.00000 0.00434
|
|
42 7PY 0.00000 0.02413 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.01547 -0.00416 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00100 0.00045 0.00000
|
|
45 8D+1 -0.00168 0.00000 0.00000 0.00000 -0.00022
|
|
46 8D-1 0.00000 -0.00099 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00220 0.00089 0.00000
|
|
50 9D+1 -0.00507 0.00000 0.00000 0.00000 -0.00065
|
|
51 9D-1 0.00000 -0.00259 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.00007 0.00002 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00065 -0.00026 0.00000
|
|
55 10F+1 0.00101 0.00000 0.00000 0.00000 0.00013
|
|
56 10F-1 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 -0.00005 -0.00003 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00021 0.00000 0.00000 0.00000 0.00003
|
|
60 10F-3 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00029
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00002 0.00000 0.00071
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
21 9D-1 0.00055 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
26 10F-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00005 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 0.00007
|
|
30 10F-3 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 -0.00006 0.00000 -0.00359 0.00000
|
|
32 2S 0.00000 0.00018 0.00000 0.00981 0.00000
|
|
33 3S 0.00000 0.00005 0.00000 0.00264 0.00000
|
|
34 4S 0.00000 0.00012 0.00000 0.00470 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.01247
|
|
36 5PY 0.00530 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.00009 0.00000 -0.00455 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01624
|
|
39 6PY 0.00678 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -0.00011 0.00000 -0.00562 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01057
|
|
42 7PY 0.00428 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.00008 0.00000 -0.00272 0.00000
|
|
44 8D 0 0.00000 0.00001 0.00000 0.00039 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00053
|
|
46 8D-1 -0.00018 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00001 0.00000 0.00072 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00159
|
|
51 9D-1 -0.00046 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00023 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
56 10F-1 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
60 10F-3 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00104
|
|
22 9D+2 0.00000 0.00001
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00001 0.00000 0.00009
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
26 10F-1 0.00026 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00002 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 0.00001
|
|
30 10F-3 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 -0.00040 0.00000 -0.00111 0.00000
|
|
32 2S 0.00000 0.00106 0.00000 0.00247 0.00000
|
|
33 3S 0.00000 0.00029 0.00000 0.00063 0.00000
|
|
34 4S 0.00000 0.00068 0.00000 0.00069 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00239
|
|
36 5PY 0.01006 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.00007 0.00000 -0.00212 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00311
|
|
39 6PY 0.01287 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -0.00009 0.00000 -0.00260 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00202
|
|
42 7PY 0.00812 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.00004 0.00000 -0.00122 0.00000
|
|
44 8D 0 0.00000 0.00002 0.00000 0.00016 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
46 8D-1 -0.00033 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00002 0.00000 0.00031 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
51 9D-1 -0.00087 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00001 0.00000 -0.00009 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
56 10F-1 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
60 10F-3 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00007
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 -0.00018 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00046 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00012 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
36 5PY 0.00256 0.00000 0.00000 0.00000 0.00045
|
|
37 5PZ 0.00000 -0.00041 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00060 0.00000
|
|
39 6PY 0.00328 0.00000 0.00000 0.00000 0.00058
|
|
40 6PZ 0.00000 -0.00051 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
42 7PY 0.00207 0.00000 0.00000 0.00000 0.00037
|
|
43 7PZ 0.00000 -0.00027 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
46 8D-1 -0.00008 0.00000 0.00000 0.00000 -0.00001
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
51 9D-1 -0.00022 0.00000 0.00000 0.00000 -0.00004
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
56 10F-1 0.00006 0.00000 0.00000 0.00000 0.00001
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 O 1S 1.00159
|
|
32 2S -0.12531 0.28860
|
|
33 3S 0.00952 0.08096 0.02488
|
|
34 4S -0.07080 0.18523 0.05327 0.13389
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.07855
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01381 0.03403 0.01196 0.05161 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.10226
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.01292 0.04244 0.01508 0.06348 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.06654
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.01514 0.03834 0.01236 0.04108 0.00000
|
|
44 8D 0 -0.00053 0.00148 0.00028 -0.00100 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00332
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.00005 -0.00016 -0.00005 -0.00014 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00102 0.00027 -0.00027 -0.00373 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00998
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00003 -0.00014 -0.00006 -0.00033 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00074 -0.00134 -0.00029 0.00017 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00199
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00002 -0.00008 -0.00001 0.00010 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.09754
|
|
37 5PZ 0.00000 0.09497
|
|
38 6PX 0.00000 0.00000 0.13312
|
|
39 6PY 0.12477 0.00000 0.00000 0.15959
|
|
40 6PZ 0.00000 0.11725 0.00000 0.00000 0.14483
|
|
41 7PX 0.00000 0.00000 0.08662 0.00000 0.00000
|
|
42 7PY 0.07871 0.00000 0.00000 0.10068 0.00000
|
|
43 7PZ 0.00000 0.06575 0.00000 0.00000 0.08158
|
|
44 8D 0 0.00000 -0.00530 0.00000 0.00000 -0.00652
|
|
45 8D+1 0.00000 0.00000 -0.00432 0.00000 0.00000
|
|
46 8D-1 -0.00322 0.00000 0.00000 -0.00412 0.00000
|
|
47 8D+2 0.00000 -0.00011 0.00000 0.00000 -0.00014
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.01138 0.00000 0.00000 -0.01403
|
|
50 9D+1 0.00000 0.00000 -0.01300 0.00000 0.00000
|
|
51 9D-1 -0.00844 0.00000 0.00000 -0.01079 0.00000
|
|
52 9D+2 0.00000 -0.00040 0.00000 0.00000 -0.00048
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00288 0.00000 0.00000 0.00355
|
|
55 10F+1 0.00000 0.00000 0.00259 0.00000 0.00000
|
|
56 10F-1 0.00222 0.00000 0.00000 0.00284 0.00000
|
|
57 10F+2 0.00000 0.00037 0.00000 0.00000 0.00045
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
60 10F-3 0.00047 0.00000 0.00000 0.00061 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.05637
|
|
42 7PY 0.00000 0.06351
|
|
43 7PZ 0.00000 0.00000 0.04880
|
|
44 8D 0 0.00000 0.00000 -0.00337 0.00034
|
|
45 8D+1 -0.00281 0.00000 0.00000 0.00000 0.00014
|
|
46 8D-1 0.00000 -0.00260 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.00008 0.00001 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00754 0.00069 0.00000
|
|
50 9D+1 -0.00846 0.00000 0.00000 0.00000 0.00042
|
|
51 9D-1 0.00000 -0.00681 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.00019 0.00003 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00185 -0.00019 0.00000
|
|
55 10F+1 0.00168 0.00000 0.00000 0.00000 -0.00008
|
|
56 10F-1 0.00000 0.00179 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00023 -0.00002 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00034 0.00000 0.00000 0.00000 -0.00002
|
|
60 10F-3 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00011
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00001 0.00000 0.00144
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00127
|
|
51 9D-1 0.00028 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00025
|
|
56 10F-1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
60 10F-3 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00073
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00001 0.00000 0.00011
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 -0.00019 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
60 10F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00005
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.00359
|
|
2 2S -0.02507 0.58091
|
|
3 3S 0.01012 0.11992 0.04692
|
|
4 4S -0.02232 0.33491 0.05877 0.43708
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06640
|
|
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 0.05512
|
|
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 0.01126
|
|
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 O 1S 0.00000 0.00006 0.00000 0.00081 0.00000
|
|
32 2S -0.00014 -0.00519 -0.00082 -0.02005 0.00000
|
|
33 3S 0.00000 -0.00117 -0.00009 -0.00276 0.00000
|
|
34 4S 0.00239 -0.04957 -0.00773 -0.03851 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00063
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00004 0.00955 0.00091 -0.00662 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00819
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00242 0.03918 0.00696 -0.03270 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00944
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00044 0.00667 0.00106 -0.05952 0.00000
|
|
44 8D 0 -0.00001 0.00062 0.00012 -0.00009 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00069 0.00455 0.00133 -0.00137 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00233
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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49 9D 0 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00025
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00287
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00254
|
|
51 9D-1 0.00032 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00155
|
|
52 9D+2 0.00000 0.00001
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00022
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00011
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96487 0.98243 0.98243 0.00000
|
|
2 2S 1.01567 0.50783 0.50783 0.00000
|
|
3 3S 0.23762 0.11881 0.11881 0.00000
|
|
4 4S 0.64760 0.32380 0.32380 0.00000
|
|
5 5PX 0.15372 0.07686 0.07686 0.00000
|
|
6 5PY 0.35285 0.28904 0.06381 0.22523
|
|
7 5PZ 0.35550 0.17775 0.17775 0.00000
|
|
8 6PX 0.32507 0.16253 0.16253 0.00000
|
|
9 6PY 0.60401 0.47357 0.13043 0.34314
|
|
10 6PZ 0.55808 0.27904 0.27904 0.00000
|
|
11 7PX 0.17967 0.08984 0.08984 0.00000
|
|
12 7PY 0.29209 0.23638 0.05571 0.18066
|
|
13 7PZ 0.10871 0.05436 0.05436 0.00000
|
|
14 8D 0 0.00924 0.00462 0.00462 0.00000
|
|
15 8D+1 0.00469 0.00234 0.00234 0.00000
|
|
16 8D-1 0.00461 0.00249 0.00212 0.00037
|
|
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 0.01746 0.00873 0.00873 0.00000
|
|
20 9D+1 0.03318 0.01659 0.01659 0.00000
|
|
21 9D-1 0.02810 0.01577 0.01232 0.00345
|
|
22 9D+2 0.00001 0.00001 0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00274 0.00137 0.00137 0.00000
|
|
25 10F+1 0.00286 0.00143 0.00143 0.00000
|
|
26 10F-1 0.00343 0.00196 0.00147 0.00050
|
|
27 10F+2 0.00001 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 1.96299 0.98150 0.98150 0.00000
|
|
32 2S 1.02613 0.51306 0.51306 0.00000
|
|
33 3S 0.24470 0.12235 0.12235 0.00000
|
|
34 4S 0.54272 0.27136 0.27136 0.00000
|
|
35 5PX 0.32693 0.16346 0.16346 0.00000
|
|
36 5PY 0.48694 0.28970 0.19725 0.09245
|
|
37 5PZ 0.40236 0.20118 0.20118 0.00000
|
|
38 6PX 0.59796 0.29898 0.29898 0.00000
|
|
39 6PY 0.79988 0.45786 0.34203 0.11583
|
|
40 6PZ 0.67886 0.33943 0.33943 0.00000
|
|
41 7PX 0.35670 0.17835 0.17835 0.00000
|
|
42 7PY 0.41169 0.22307 0.18861 0.03446
|
|
43 7PZ 0.20356 0.10178 0.10178 0.00000
|
|
44 8D 0 0.00401 0.00200 0.00200 0.00000
|
|
45 8D+1 0.00168 0.00084 0.00084 0.00000
|
|
46 8D-1 0.00166 0.00106 0.00060 0.00046
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.01524 0.00762 0.00762 0.00000
|
|
50 9D+1 0.01638 0.00819 0.00819 0.00000
|
|
51 9D-1 0.01340 0.00827 0.00513 0.00313
|
|
52 9D+2 0.00001 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00189 0.00095 0.00095 0.00000
|
|
55 10F+1 0.00115 0.00058 0.00058 0.00000
|
|
56 10F-1 0.00135 0.00084 0.00051 0.00033
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 6.525032 0.376760
|
|
2 O 0.376760 7.721449
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 0.968730 -0.215382
|
|
2 O -0.215382 0.462033
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 0.098208 0.753349
|
|
2 O -0.098208 0.246651
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.098208 0.753349
|
|
2 O -0.098208 0.246651
|
|
Electronic spatial extent (au): <R**2>= 41.0331
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.3060 Tot= 0.3060
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -9.6082 YY= -10.6000 ZZ= -11.2171
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.8669 YY= -0.1249 ZZ= -0.7420
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2701 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.3010 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.6480 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -7.1573 YYYY= -8.2713 ZZZZ= -30.0912 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.5713 XXZZ= -5.7788 YYZZ= -6.6864
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.574115810010D+01 E-N=-3.568073974539D+02 KE= 1.290717480597D+02
|
|
Symmetry A1 KE= 1.184337577239D+02
|
|
Symmetry A2 KE= 3.583983388597D-36
|
|
Symmetry B1 KE= 3.925313300092D+00
|
|
Symmetry B2 KE= 6.712677035685D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.698819 29.199064
|
|
2 O -15.733822 22.138388
|
|
3 O -1.612386 2.810894
|
|
4 O -0.962931 2.809034
|
|
5 O -0.775365 2.259499
|
|
6 O -0.699819 2.136018
|
|
7 O -0.656091 1.962657
|
|
8 O -0.410510 2.440640
|
|
9 V 0.089302 1.983244
|
|
10 V 0.377011 0.984888
|
|
11 V 0.570433 1.312497
|
|
12 V 0.602868 1.487480
|
|
13 V 0.614226 1.603093
|
|
14 V 0.709455 1.704197
|
|
15 V 0.786626 1.706084
|
|
16 V 0.816225 1.966882
|
|
17 V 0.833450 3.613282
|
|
18 V 1.135387 1.618822
|
|
19 V 1.135514 1.617970
|
|
20 V 1.345975 2.071611
|
|
21 V 1.372583 2.083523
|
|
22 V 1.402572 2.769495
|
|
23 V 1.794347 2.365137
|
|
24 V 1.794599 2.365212
|
|
25 V 1.916598 3.604758
|
|
26 V 2.287167 3.097212
|
|
27 V 2.296108 3.089222
|
|
28 V 2.525969 4.064653
|
|
29 V 3.204943 7.162797
|
|
30 V 3.239644 7.251616
|
|
31 V 3.469206 6.926272
|
|
32 V 4.003367 8.555544
|
|
33 V 4.020579 8.599070
|
|
34 V 4.128045 4.986849
|
|
35 V 4.128085 4.990054
|
|
36 V 4.131675 4.904868
|
|
37 V 4.131677 4.904795
|
|
38 V 4.326903 9.575266
|
|
39 V 4.468649 6.507359
|
|
40 V 4.468899 6.482112
|
|
41 V 4.717015 7.610743
|
|
42 V 4.761834 6.654839
|
|
43 V 4.762416 6.656577
|
|
44 V 5.128513 6.577050
|
|
45 V 5.130277 6.565670
|
|
46 V 5.217436 7.274857
|
|
47 V 5.500735 6.460509
|
|
48 V 5.500736 6.460497
|
|
49 V 5.987847 7.092001
|
|
50 V 5.987916 7.092543
|
|
51 V 6.679820 9.265855
|
|
52 V 6.679870 9.266005
|
|
53 V 6.786306 11.295600
|
|
54 V 6.911457 9.550023
|
|
55 V 6.914367 9.548705
|
|
56 V 7.386179 8.911128
|
|
57 V 7.398152 8.906256
|
|
58 V 7.529868 20.685399
|
|
59 V 7.639648 12.270141
|
|
60 V 13.993261 33.337142
|
|
Total kinetic energy from orbitals= 1.315123884128D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -1.019711 2.016596 -0.996885
|
|
2 Atom -0.673816 1.249526 -0.575710
|
|
--------------------------------------------------------
|
|
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 -1.0197 -39.328 -14.033 -13.118 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb -0.9969 -38.448 -13.719 -12.825 0.0000 0.0000 1.0000
|
|
Bcc 2.0166 77.776 27.752 25.943 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.6738 48.757 17.398 16.264 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb -0.5757 41.658 14.865 13.896 0.0000 0.0000 1.0000
|
|
Bcc 1.2495 -90.415 -32.262 -30.159 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\N1O1(2)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\N\O,1,1.15122729\\Ve
|
|
rsion=ES64L-G09RevD.01\HF=-129.2889182\MP2=-129.6991715\MP3=-129.68973
|
|
71\PUHF=-129.2889182\PMP2-0=-129.6991715\MP4SDQ=-129.701283\CCSD=-129.
|
|
6979606\CCSD(T)=-129.7169409\RMSD=7.178e-10\PG=C*V [C*(N1O1)]\\@
|
|
|
|
|
|
I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS
|
|
ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING.
|
|
|
|
-- COLIN FLETCHER
|
|
Job cpu time: 0 days 0 hours 1 minutes 3.5 seconds.
|
|
File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 04:29:26 2019.
|