3746 lines
241 KiB
Plaintext
3746 lines
241 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH3.inp
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Output=NH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193045.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193046.
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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 04:22:16 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 = 1
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N
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X 1 1.
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H 1 RNH 2 XNH
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H 1 RNH 2 XNH 3 120. 0
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H 1 RNH 2 XNH 3 240. 0
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Variables:
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RNH 1.01719
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XNH 113.26167
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NAtoms= 4 NQM= 4 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 3 4
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IAtWgt= 14 1 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250
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NucSpn= 2 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 04:22:16 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 1 0 0.934507 0.000000 -0.401722
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3 1 0 -0.467254 -0.809307 -0.401722
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4 1 0 -0.467254 0.809307 -0.401722
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 N 0.000000
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2 H 1.017194 0.000000
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3 H 1.017194 1.618614 0.000000
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4 H 1.017194 1.618614 1.618614 0.000000
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Stoichiometry H3N
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Framework group C3V[C3(N),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS NOp 2
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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 0.120516
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2 1 0 0.000000 0.934507 -0.281205
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3 1 0 0.809307 -0.467254 -0.281205
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4 1 0 -0.809307 -0.467254 -0.281205
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---------------------------------------------------------------------
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Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844
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Leave Link 202 at Wed Mar 27 04:22:16 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: 3 primitive shells out of 50 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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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0.1093000000D+01 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.765963069361 -0.531400608601
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.765963069361 -0.531400608601
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.765963069361 -0.531400608601
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.765963069361 -0.531400608601
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.765963069361 -0.531400608601
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.765963069361 -0.531400608601
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 45 - 45 1.529368880212 -0.882981534680 -0.531400608601
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 18 S 1 bf 46 - 46 1.529368880212 -0.882981534680 -0.531400608601
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 47 - 47 1.529368880212 -0.882981534680 -0.531400608601
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 48 - 50 1.529368880212 -0.882981534680 -0.531400608601
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 51 - 53 1.529368880212 -0.882981534680 -0.531400608601
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 22 D 1 bf 54 - 58 1.529368880212 -0.882981534680 -0.531400608601
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 23 S 3 bf 59 - 59 -1.529368880212 -0.882981534680 -0.531400608601
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 24 S 1 bf 60 - 60 -1.529368880212 -0.882981534680 -0.531400608601
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 25 S 1 bf 61 - 61 -1.529368880212 -0.882981534680 -0.531400608601
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 26 P 1 bf 62 - 64 -1.529368880212 -0.882981534680 -0.531400608601
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 27 P 1 bf 65 - 67 -1.529368880212 -0.882981534680 -0.531400608601
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 28 D 1 bf 68 - 72 -1.529368880212 -0.882981534680 -0.531400608601
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0.1057000000D+01 0.1000000000D+01
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There are 50 symmetry adapted cartesian basis functions of A' symmetry.
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There are 30 symmetry adapted cartesian basis functions of A" symmetry.
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There are 44 symmetry adapted basis functions of A' symmetry.
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There are 28 symmetry adapted basis functions of A" symmetry.
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72 basis functions, 103 primitive gaussians, 80 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 11.9056721986 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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 04:22:17 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 72 RedAO= T EigKep= 1.97D-03 NBF= 44 28
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NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28
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Leave Link 302 at Wed Mar 27 04:22:17 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 04:22:17 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -56.3522950423307
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (E) (E) (A1)
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Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
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(A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E)
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(E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E)
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(E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E)
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(E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1)
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(E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E)
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(A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.1
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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=5481904.
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IVT= 39034 IEndB= 39034 NGot= 33554432 MDV= 30040107
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LenX= 30040107 LenY= 30033266
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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= 2628 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= -56.1051772625902
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DIIS: error= 5.02D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -56.1051772625902 IErMin= 1 ErrMin= 5.02D-02
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ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01
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IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-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= 0.457 Goal= None Shift= 0.000
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GapD= 0.457 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.55D-03 MaxDP=1.04D-01 OVMax= 1.36D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -56.1842169900894 Delta-E= -0.079039727499 Rises=F Damp=F
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DIIS: error= 3.04D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -56.1842169900894 IErMin= 2 ErrMin= 3.04D-02
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ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 1.99D-01
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IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01
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Coeff-Com: 0.290D+00 0.710D+00
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Coeff-En: 0.533D-01 0.947D+00
|
|
Coeff: 0.218D+00 0.782D+00
|
|
Gap= 0.592 Goal= None Shift= 0.000
|
|
RMSDP=1.68D-03 MaxDP=5.60D-02 DE=-7.90D-02 OVMax= 6.47D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -56.2155660356145 Delta-E= -0.031349045525 Rises=F Damp=F
|
|
DIIS: error= 6.92D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -56.2155660356145 IErMin= 3 ErrMin= 6.92D-03
|
|
ErrMax= 6.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 4.41D-02
|
|
IDIUse=3 WtCom= 9.31D-01 WtEn= 6.92D-02
|
|
Coeff-Com: -0.320D-01 0.147D+00 0.885D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.298D-01 0.137D+00 0.893D+00
|
|
Gap= 0.564 Goal= None Shift= 0.000
|
|
RMSDP=2.81D-04 MaxDP=6.47D-03 DE=-3.13D-02 OVMax= 1.25D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -56.2173377546955 Delta-E= -0.001771719081 Rises=F Damp=F
|
|
DIIS: error= 4.80D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -56.2173377546955 IErMin= 4 ErrMin= 4.80D-04
|
|
ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 2.30D-03
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03
|
|
Coeff-Com: 0.823D-02-0.590D-01-0.272D+00 0.132D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.819D-02-0.587D-01-0.270D+00 0.132D+01
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=8.00D-05 MaxDP=1.90D-03 DE=-1.77D-03 OVMax= 2.72D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -56.2173585717717 Delta-E= -0.000020817076 Rises=F Damp=F
|
|
DIIS: error= 8.88D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -56.2173585717717 IErMin= 5 ErrMin= 8.88D-05
|
|
ErrMax= 8.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 1.08D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.339D-03 0.518D-02 0.241D-01-0.297D+00 0.127D+01
|
|
Coeff: -0.339D-03 0.518D-02 0.241D-01-0.297D+00 0.127D+01
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=2.48D-05 MaxDP=5.33D-04 DE=-2.08D-05 OVMax= 8.00D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -56.2173595401839 Delta-E= -0.000000968412 Rises=F Damp=F
|
|
DIIS: error= 1.31D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -56.2173595401839 IErMin= 6 ErrMin= 1.31D-05
|
|
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 3.92D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.229D-04-0.585D-03-0.326D-02 0.649D-01-0.384D+00 0.132D+01
|
|
Coeff: -0.229D-04-0.585D-03-0.326D-02 0.649D-01-0.384D+00 0.132D+01
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=5.16D-06 MaxDP=1.11D-04 DE=-9.68D-07 OVMax= 1.55D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -56.2173595654557 Delta-E= -0.000000025272 Rises=F Damp=F
|
|
DIIS: error= 3.16D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -56.2173595654557 IErMin= 7 ErrMin= 3.16D-06
|
|
ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 5.90D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.240D-04-0.710D-04-0.143D-03-0.684D-02 0.655D-01-0.367D+00
|
|
Coeff-Com: 0.131D+01
|
|
Coeff: 0.240D-04-0.710D-04-0.143D-03-0.684D-02 0.655D-01-0.367D+00
|
|
Coeff: 0.131D+01
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=8.76D-07 MaxDP=1.80D-05 DE=-2.53D-08 OVMax= 3.30D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -56.2173595669032 Delta-E= -0.000000001448 Rises=F Damp=F
|
|
DIIS: error= 1.04D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -56.2173595669032 IErMin= 8 ErrMin= 1.04D-06
|
|
ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 3.39D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.371D-05 0.872D-04 0.431D-03-0.613D-02 0.275D-01-0.598D-01
|
|
Coeff-Com: -0.268D+00 0.131D+01
|
|
Coeff: -0.371D-05 0.872D-04 0.431D-03-0.613D-02 0.275D-01-0.598D-01
|
|
Coeff: -0.268D+00 0.131D+01
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=2.09D-07 MaxDP=3.83D-06 DE=-1.45D-09 OVMax= 1.11D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -56.2173595670196 Delta-E= -0.000000000116 Rises=F Damp=F
|
|
DIIS: error= 1.17D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -56.2173595670196 IErMin= 9 ErrMin= 1.17D-07
|
|
ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-13 BMatP= 3.23D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.132D-06-0.154D-04-0.817D-04 0.152D-02-0.767D-02 0.266D-01
|
|
Coeff-Com: 0.214D-01-0.320D+00 0.128D+01
|
|
Coeff: -0.132D-06-0.154D-04-0.817D-04 0.152D-02-0.767D-02 0.266D-01
|
|
Coeff: 0.214D-01-0.320D+00 0.128D+01
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=3.91D-08 MaxDP=1.16D-06 DE=-1.16D-10 OVMax= 9.71D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -56.2173595670211 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.91D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -56.2173595670211 IErMin=10 ErrMin= 1.91D-08
|
|
ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-14 BMatP= 7.23D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.182D-06 0.832D-06 0.673D-05-0.199D-03 0.105D-02-0.447D-02
|
|
Coeff-Com: -0.797D-03 0.485D-01-0.316D+00 0.127D+01
|
|
Coeff: 0.182D-06 0.832D-06 0.673D-05-0.199D-03 0.105D-02-0.447D-02
|
|
Coeff: -0.797D-03 0.485D-01-0.316D+00 0.127D+01
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=3.38D-09 MaxDP=6.40D-08 DE=-1.52D-12 OVMax= 1.26D-07
|
|
|
|
SCF Done: E(ROHF) = -56.2173595670 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.34D-08 -V/T= 2.0014
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.613863559789D+01 PE=-1.556978791904D+02 EE= 3.143621182690D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 04:22:18 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.78D-04
|
|
Largest core mixing into a valence orbital is 2.70D-05
|
|
Largest valence mixing into a core orbital is 1.78D-04
|
|
Largest core mixing into a valence orbital is 2.70D-05
|
|
Range of M.O.s used for correlation: 2 72
|
|
NBasis= 72 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 71 NOA= 4 NOB= 4 NVA= 67 NVB= 67
|
|
Singles contribution to E2= -0.1507211673D-15
|
|
Leave Link 801 at Wed Mar 27 04:22:19 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= 4 MOrb= 4 LenV= 33234012
|
|
LASXX= 340636 LTotXX= 340636 LenRXX= 698140
|
|
LTotAB= 357504 MaxLAS= 685008 LenRXY= 0
|
|
NonZer= 1038776 LenScr= 2162688 LnRSAI= 685008
|
|
LnScr1= 1441792 LExtra= 0 Total= 4987628
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 33234012
|
|
LASXX= 340636 LTotXX= 340636 LenRXX= 659048
|
|
LTotAB= 318412 MaxLAS= 685008 LenRXY= 0
|
|
NonZer= 999684 LenScr= 2162688 LnRSAI= 685008
|
|
LnScr1= 1441792 LExtra= 0 Total= 4948536
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7596312658D-02 E2= -0.2603301261D-01
|
|
alpha-beta T2 = 0.4955092957D-01 E2= -0.1834896484D+00
|
|
beta-beta T2 = 0.7596312658D-02 E2= -0.2603301261D-01
|
|
ANorm= 0.1031864116D+01
|
|
E2 = -0.2355556737D+00 EUMP2 = -0.56452915240683D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.56217359567D+02 E(PMP2)= -0.56452915241D+02
|
|
Leave Link 804 at Wed Mar 27 04:22:20 2019, MaxMem= 33554432 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5416782.
|
|
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= 2628 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= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.15553492D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.1494418D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2313365495
|
|
E3= -0.11257420D-01 EROMP3= -0.56464172660D+02
|
|
E4(SDQ)= -0.14497552D-02 ROMP4(SDQ)= -0.56465622416D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.23125960 E(Corr)= -56.448619168
|
|
NORM(A)= 0.10305336D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.7527421D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2331725361
|
|
DE(Corr)= -0.24224526 E(CORR)= -56.459604831 Delta=-1.10D-02
|
|
NORM(A)= 0.10310516D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5262381D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2434325115
|
|
DE(Corr)= -0.24302075 E(CORR)= -56.460380314 Delta=-7.75D-04
|
|
NORM(A)= 0.10346906D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.4214510D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2476468108
|
|
DE(Corr)= -0.24631871 E(CORR)= -56.463678274 Delta=-3.30D-03
|
|
NORM(A)= 0.10367246D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.9826134D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2484179187
|
|
DE(Corr)= -0.24794482 E(CORR)= -56.465304382 Delta=-1.63D-03
|
|
NORM(A)= 0.10371176D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.2373878D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2481097104
|
|
DE(Corr)= -0.24821440 E(CORR)= -56.465573965 Delta=-2.70D-04
|
|
NORM(A)= 0.10369775D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4129397D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2481086862
|
|
DE(Corr)= -0.24810883 E(CORR)= -56.465468395 Delta= 1.06D-04
|
|
NORM(A)= 0.10369776D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.1505631D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2481093850
|
|
DE(Corr)= -0.24810921 E(CORR)= -56.465468776 Delta=-3.80D-07
|
|
NORM(A)= 0.10369785D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.2124983D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2481092141
|
|
DE(Corr)= -0.24810903 E(CORR)= -56.465468602 Delta= 1.74D-07
|
|
NORM(A)= 0.10369788D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.2014775D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2481091708
|
|
DE(Corr)= -0.24810918 E(CORR)= -56.465468748 Delta=-1.46D-07
|
|
NORM(A)= 0.10369788D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.9941068D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2481092016
|
|
DE(Corr)= -0.24810918 E(CORR)= -56.465468752 Delta=-3.54D-09
|
|
NORM(A)= 0.10369788D+01
|
|
CI/CC converged in 11 iterations to DelEn=-3.54D-09 Conv= 1.00D-07 ErrA1= 1.99D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.57D-02
|
|
Time for triples= 21.96 seconds.
|
|
T4(CCSD)= -0.78885777D-02
|
|
T5(CCSD)= 0.18142477D-03
|
|
CCSD(T)= -0.56473175905D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 04:24:23 2019, MaxMem= 33554432 cpu: 28.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
|
|
(A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E)
|
|
(E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E)
|
|
(E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E)
|
|
(A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -15.53655 -1.13727 -0.61986 -0.61986 -0.42988
|
|
Alpha virt. eigenvalues -- 0.13635 0.21676 0.21676 0.47625 0.47625
|
|
Alpha virt. eigenvalues -- 0.59452 0.64141 0.70612 0.70612 0.75530
|
|
Alpha virt. eigenvalues -- 0.75530 0.78306 1.12678 1.13771 1.21487
|
|
Alpha virt. eigenvalues -- 1.21487 1.44195 1.44195 1.59941 1.75489
|
|
Alpha virt. eigenvalues -- 1.75489 1.78384 1.78384 1.88737 2.60586
|
|
Alpha virt. eigenvalues -- 2.60586 2.68481 3.31690 3.47076 3.47076
|
|
Alpha virt. eigenvalues -- 3.53737 3.54859 3.55117 3.55117 3.72546
|
|
Alpha virt. eigenvalues -- 3.79304 3.79304 3.82419 3.82419 3.95598
|
|
Alpha virt. eigenvalues -- 3.95598 3.98155 4.13221 4.21655 4.21655
|
|
Alpha virt. eigenvalues -- 4.38974 4.38974 4.53119 4.53119 4.60332
|
|
Alpha virt. eigenvalues -- 4.74963 5.04044 5.26400 5.26400 5.31067
|
|
Alpha virt. eigenvalues -- 5.72256 5.72256 5.88387 6.18407 6.18407
|
|
Alpha virt. eigenvalues -- 6.25507 6.27988 6.35190 6.35190 7.26009
|
|
Alpha virt. eigenvalues -- 7.26009 13.84156
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -15.53655 -1.13727 -0.61986 -0.61986 -0.42988
|
|
1 1 N 1S 0.97777 -0.18745 0.00000 0.00000 -0.06165
|
|
2 2S -0.00779 0.45192 0.00000 0.00000 0.16282
|
|
3 3S 0.04237 0.11159 0.00000 0.00000 0.04805
|
|
4 4S 0.00155 0.23177 0.00000 0.00000 0.18688
|
|
5 5PX 0.00000 0.00000 0.25302 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.25302 0.00000
|
|
7 5PZ -0.00206 -0.04278 0.00000 0.00000 0.30014
|
|
8 6PX 0.00000 0.00000 0.30255 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.30255 0.00000
|
|
10 6PZ 0.00115 -0.06326 0.00000 0.00000 0.38471
|
|
11 7PX 0.00000 0.00000 0.15182 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.15182 0.00000
|
|
13 7PZ 0.00006 -0.01163 0.00000 0.00000 0.38417
|
|
14 8D 0 -0.00012 -0.00326 0.00000 0.00000 -0.00420
|
|
15 8D+1 0.00000 0.00000 -0.01202 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.01202 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.00918 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00918 0.00000 0.00000
|
|
19 9D 0 0.00007 -0.00441 0.00000 0.00000 -0.01727
|
|
20 9D+1 0.00000 0.00000 -0.01894 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.01894 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.00815 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00815 0.00000 0.00000
|
|
24 10F 0 0.00011 0.00349 0.00000 0.00000 -0.00393
|
|
25 10F+1 0.00000 0.00000 -0.00166 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 -0.00166 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
28 10F-2 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.00027 -0.00373 0.00000 0.00000 0.00018
|
|
31 2 H 1S 0.00028 0.08707 0.00000 0.16454 -0.04536
|
|
32 2S 0.00059 0.08449 0.00000 0.26892 -0.04638
|
|
33 3S -0.00018 0.00840 0.00000 0.10001 -0.02093
|
|
34 4PX 0.00000 0.00000 0.00553 0.00000 0.00000
|
|
35 4PY 0.00013 -0.00953 0.00000 -0.01466 0.00549
|
|
36 4PZ -0.00011 0.00361 0.00000 0.00893 0.00639
|
|
37 5PX 0.00000 0.00000 0.01543 0.00000 0.00000
|
|
38 5PY -0.00033 -0.00798 0.00000 -0.02759 0.00166
|
|
39 5PZ 0.00002 0.00033 0.00000 0.01410 0.01956
|
|
40 6D 0 0.00003 -0.00046 0.00000 -0.00190 0.00238
|
|
41 6D+1 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
42 6D-1 0.00028 -0.00089 0.00000 -0.00528 -0.00190
|
|
43 6D+2 0.00022 -0.00122 0.00000 -0.00503 0.00112
|
|
44 6D-2 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
45 3 H 1S 0.00028 0.08707 0.14250 -0.08227 -0.04536
|
|
46 2S 0.00059 0.08449 0.23289 -0.13446 -0.04638
|
|
47 3S -0.00018 0.00840 0.08661 -0.05000 -0.02093
|
|
48 4PX 0.00011 -0.00826 -0.00962 0.00874 0.00475
|
|
49 4PY -0.00006 0.00477 0.00874 0.00048 -0.00274
|
|
50 4PZ -0.00011 0.00361 0.00774 -0.00447 0.00639
|
|
51 5PX -0.00028 -0.00691 -0.01683 0.01862 0.00143
|
|
52 5PY 0.00016 0.00399 0.01862 0.00467 -0.00083
|
|
53 5PZ 0.00002 0.00033 0.01221 -0.00705 0.01956
|
|
54 6D 0 0.00003 -0.00046 -0.00164 0.00095 0.00238
|
|
55 6D+1 0.00024 -0.00077 -0.00378 0.00260 -0.00165
|
|
56 6D-1 -0.00014 0.00044 0.00260 -0.00079 0.00095
|
|
57 6D+2 -0.00011 0.00061 0.00128 -0.00281 -0.00056
|
|
58 6D-2 0.00019 -0.00106 -0.00429 0.00128 0.00097
|
|
59 4 H 1S 0.00028 0.08707 -0.14250 -0.08227 -0.04536
|
|
60 2S 0.00059 0.08449 -0.23289 -0.13446 -0.04638
|
|
61 3S -0.00018 0.00840 -0.08661 -0.05000 -0.02093
|
|
62 4PX -0.00011 0.00826 -0.00962 -0.00874 -0.00475
|
|
63 4PY -0.00006 0.00477 -0.00874 0.00048 -0.00274
|
|
64 4PZ -0.00011 0.00361 -0.00774 -0.00447 0.00639
|
|
65 5PX 0.00028 0.00691 -0.01683 -0.01862 -0.00143
|
|
66 5PY 0.00016 0.00399 -0.01862 0.00467 -0.00083
|
|
67 5PZ 0.00002 0.00033 -0.01221 -0.00705 0.01956
|
|
68 6D 0 0.00003 -0.00046 0.00164 0.00095 0.00238
|
|
69 6D+1 -0.00024 0.00077 -0.00378 -0.00260 0.00165
|
|
70 6D-1 -0.00014 0.00044 -0.00260 -0.00079 0.00095
|
|
71 6D+2 -0.00011 0.00061 -0.00128 -0.00281 -0.00056
|
|
72 6D-2 -0.00019 0.00106 -0.00429 -0.00128 -0.00097
|
|
6 7 8 9 10
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.13635 0.21676 0.21676 0.47625 0.47625
|
|
1 1 N 1S -0.06696 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.19383 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.03740 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.85232 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.13456 0.00000 0.00000 0.01353
|
|
6 5PY 0.00000 0.00000 -0.13456 -0.01353 0.00000
|
|
7 5PZ -0.04586 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.25732 0.00000 0.00000 0.37861
|
|
9 6PY 0.00000 0.00000 -0.25732 -0.37861 0.00000
|
|
10 6PZ -0.23511 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -1.15078 0.00000 0.00000 1.95338
|
|
12 7PY 0.00000 0.00000 -1.15078 -1.95338 0.00000
|
|
13 7PZ -0.66636 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00146 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.00300 0.00000 0.00000 0.02233
|
|
16 8D-1 0.00000 0.00000 -0.00300 -0.02233 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00243 -0.02237 0.00000
|
|
18 8D-2 0.00000 -0.00243 0.00000 0.00000 0.02237
|
|
19 9D 0 -0.05939 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.08817 0.00000 0.00000 -0.25892
|
|
21 9D-1 0.00000 0.00000 0.08817 0.25892 0.00000
|
|
22 9D+2 0.00000 0.00000 0.05788 0.23974 0.00000
|
|
23 9D-2 0.00000 0.05788 0.00000 0.00000 -0.23974
|
|
24 10F 0 0.01317 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00106 0.00000 0.00000 -0.00541
|
|
26 10F-1 0.00000 0.00000 0.00106 0.00541 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.00195 -0.03822 0.00000
|
|
28 10F-2 0.00000 -0.00195 0.00000 0.00000 0.03822
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.01488 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00040 0.00000 0.01297 0.08971 0.00000
|
|
32 2S -0.47512 0.00000 0.18789 2.07821 0.00000
|
|
33 3S -0.92031 0.00000 2.25066 -0.01240 0.00000
|
|
34 4PX 0.00000 -0.00590 0.00000 0.00000 0.01247
|
|
35 4PY -0.00947 0.00000 0.01767 -0.06205 0.00000
|
|
36 4PZ -0.00115 0.00000 -0.01089 0.01562 0.00000
|
|
37 5PX 0.00000 0.03757 0.00000 0.00000 0.00847
|
|
38 5PY 0.23160 0.00000 -0.20355 -0.30648 0.00000
|
|
39 5PZ -0.06387 0.00000 0.08683 0.13151 0.00000
|
|
40 6D 0 0.00499 0.00000 -0.00676 -0.01669 0.00000
|
|
41 6D+1 0.00000 -0.00068 0.00000 0.00000 0.01657
|
|
42 6D-1 0.01136 0.00000 -0.00626 -0.02592 0.00000
|
|
43 6D+2 0.01326 0.00000 -0.01106 -0.04241 0.00000
|
|
44 6D-2 0.00000 -0.00022 0.00000 0.00000 0.00303
|
|
45 3 H 1S 0.00040 0.01123 -0.00648 -0.04485 -0.07769
|
|
46 2S -0.47512 0.16271 -0.09394 -1.03910 -1.79978
|
|
47 3S -0.92031 1.94913 -1.12533 0.00620 0.01074
|
|
48 4PX -0.00820 0.01178 -0.01020 0.02147 0.04966
|
|
49 4PY 0.00473 -0.01020 -0.00001 -0.02486 -0.02147
|
|
50 4PZ -0.00115 -0.00943 0.00544 -0.00781 -0.01352
|
|
51 5PX 0.20057 -0.14327 0.10441 0.12904 0.23198
|
|
52 5PY -0.11580 0.10441 -0.02271 -0.08297 -0.12904
|
|
53 5PZ -0.06387 0.07520 -0.04342 -0.06576 -0.11389
|
|
54 6D 0 0.00499 -0.00585 0.00338 0.00834 0.01445
|
|
55 6D+1 0.00984 -0.00487 0.00242 0.00405 0.02358
|
|
56 6D-1 -0.00568 0.00242 -0.00207 -0.01891 -0.00405
|
|
57 6D+2 -0.00663 0.00469 -0.00293 -0.01287 -0.01705
|
|
58 6D-2 0.01148 -0.00835 0.00469 0.01705 0.03256
|
|
59 4 H 1S 0.00040 -0.01123 -0.00648 -0.04485 0.07769
|
|
60 2S -0.47512 -0.16271 -0.09394 -1.03910 1.79978
|
|
61 3S -0.92031 -1.94913 -1.12533 0.00620 -0.01074
|
|
62 4PX 0.00820 0.01178 0.01020 -0.02147 0.04966
|
|
63 4PY 0.00473 0.01020 -0.00001 -0.02486 0.02147
|
|
64 4PZ -0.00115 0.00943 0.00544 -0.00781 0.01352
|
|
65 5PX -0.20057 -0.14327 -0.10441 -0.12904 0.23198
|
|
66 5PY -0.11580 -0.10441 -0.02271 -0.08297 0.12904
|
|
67 5PZ -0.06387 -0.07520 -0.04342 -0.06576 0.11389
|
|
68 6D 0 0.00499 0.00585 0.00338 0.00834 -0.01445
|
|
69 6D+1 -0.00984 -0.00487 -0.00242 -0.00405 0.02358
|
|
70 6D-1 -0.00568 -0.00242 -0.00207 -0.01891 0.00405
|
|
71 6D+2 -0.00663 -0.00469 -0.00293 -0.01287 0.01705
|
|
72 6D-2 -0.01148 -0.00835 -0.00469 -0.01705 0.03256
|
|
11 12 13 14 15
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.59452 0.64141 0.70612 0.70612 0.75530
|
|
1 1 N 1S 0.05362 0.08324 0.00000 0.00000 0.00000
|
|
2 2S 0.04896 -0.29139 0.00000 0.00000 0.00000
|
|
3 3S -0.06330 -0.05262 0.00000 0.00000 0.00000
|
|
4 4S 5.17989 -0.20162 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.24219 -0.19543
|
|
6 5PY 0.00000 0.00000 -0.24219 0.00000 0.00000
|
|
7 5PZ 0.25710 0.00044 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.21367 -0.05539
|
|
9 6PY 0.00000 0.00000 0.21367 0.00000 0.00000
|
|
10 6PZ 0.20699 -0.19367 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 2.73475 1.01761
|
|
12 7PY 0.00000 0.00000 2.73475 0.00000 0.00000
|
|
13 7PZ -2.39097 0.55898 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00915 -0.01478 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.02652 -0.01839
|
|
16 8D-1 0.00000 0.00000 0.02652 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.02210 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.02210 0.02041
|
|
19 9D 0 -0.10884 -0.04833 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.46312 -0.16119
|
|
21 9D-1 0.00000 0.00000 -0.46312 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.26522 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.26522 -0.37815
|
|
24 10F 0 0.02960 -0.00359 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.01252 -0.02098
|
|
26 10F-1 0.00000 0.00000 0.01252 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.02219 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.02219 0.03277
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.02480 0.01156 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.06789 0.06307 0.07089 0.00000 0.00000
|
|
32 2S -1.50512 0.86594 -1.38587 0.00000 0.00000
|
|
33 3S -0.68043 -0.40153 -1.72500 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.03213 -0.03174
|
|
35 4PY -0.00482 -0.01796 0.02134 0.00000 0.00000
|
|
36 4PZ -0.01164 -0.00253 -0.01814 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 -0.61333 0.53159
|
|
38 5PY 0.74229 0.25759 1.03518 0.00000 0.00000
|
|
39 5PZ -0.08455 0.06869 -0.15761 0.00000 0.00000
|
|
40 6D 0 0.02053 -0.00228 0.04482 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00078 0.00835
|
|
42 6D-1 0.01110 -0.00135 0.03216 0.00000 0.00000
|
|
43 6D+2 0.03541 0.00932 0.05885 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.04193 -0.03914
|
|
45 3 H 1S 0.06789 0.06307 -0.03544 0.06139 0.02250
|
|
46 2S -1.50512 0.86594 0.69294 -1.20020 -0.39439
|
|
47 3S -0.68043 -0.40153 0.86250 -1.49389 -0.97259
|
|
48 4PX -0.00417 -0.01556 0.00467 0.02404 0.01055
|
|
49 4PY 0.00241 0.00898 0.02943 0.00467 -0.02442
|
|
50 4PZ -0.01164 -0.00253 0.00907 -0.01571 0.02084
|
|
51 5PX 0.64284 0.22308 -0.71383 0.62306 0.45188
|
|
52 5PY -0.37114 -0.12879 -0.20120 -0.71383 0.04602
|
|
53 5PZ -0.08455 0.06869 0.07880 -0.13649 -0.65489
|
|
54 6D 0 0.02053 -0.00228 -0.02241 0.03881 -0.00887
|
|
55 6D+1 0.00961 -0.00117 -0.01359 0.02432 0.03364
|
|
56 6D-1 -0.00555 0.00067 0.00863 -0.01359 -0.01460
|
|
57 6D+2 -0.01770 -0.00466 0.04616 -0.00733 -0.03331
|
|
58 6D-2 0.03066 0.00807 -0.00733 0.05462 0.01855
|
|
59 4 H 1S 0.06789 0.06307 -0.03544 -0.06139 -0.02250
|
|
60 2S -1.50512 0.86594 0.69294 1.20020 0.39439
|
|
61 3S -0.68043 -0.40153 0.86250 1.49389 0.97259
|
|
62 4PX 0.00417 0.01556 -0.00467 0.02404 0.01055
|
|
63 4PY 0.00241 0.00898 0.02943 -0.00467 0.02442
|
|
64 4PZ -0.01164 -0.00253 0.00907 0.01571 -0.02084
|
|
65 5PX -0.64284 -0.22308 0.71383 0.62306 0.45188
|
|
66 5PY -0.37114 -0.12879 -0.20120 0.71383 -0.04602
|
|
67 5PZ -0.08455 0.06869 0.07880 0.13649 0.65489
|
|
68 6D 0 0.02053 -0.00228 -0.02241 -0.03881 0.00887
|
|
69 6D+1 -0.00961 0.00117 0.01359 0.02432 0.03364
|
|
70 6D-1 -0.00555 0.00067 0.00863 0.01359 0.01460
|
|
71 6D+2 -0.01770 -0.00466 0.04616 0.00733 0.03331
|
|
72 6D-2 -0.03066 -0.00807 0.00733 0.05462 0.01855
|
|
16 17 18 19 20
|
|
(E)--V (A1)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.75530 0.78306 1.12678 1.13771 1.21487
|
|
1 1 N 1S 0.00000 0.08829 0.00000 0.01460 0.00000
|
|
2 2S 0.00000 -0.34633 0.00000 -0.33395 0.00000
|
|
3 3S 0.00000 -0.16780 0.00000 -0.19808 0.00000
|
|
4 4S 0.00000 5.99507 0.00000 6.64166 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06523
|
|
6 5PY 0.19543 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.01796 0.00000 -0.10591 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.35131
|
|
9 6PY 0.05539 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.70952 0.00000 -0.87621 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.77109
|
|
12 7PY -1.01761 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.28540 0.00000 -2.42343 0.00000
|
|
14 8D 0 0.00000 0.02140 0.00000 -0.00950 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00686
|
|
16 8D-1 0.01839 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.02041 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00605
|
|
19 9D 0 0.00000 -0.28446 0.00000 -0.29619 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02364
|
|
21 9D-1 0.16119 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.37815 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.05765
|
|
24 10F 0 0.00000 0.04239 0.00000 0.06363 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.02250
|
|
26 10F-1 0.02098 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.03277 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00938
|
|
29 10F+3 0.00000 0.00000 0.02744 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.08215 0.00000 -0.06306 0.00000
|
|
31 2 H 1S -0.02598 0.02325 0.00000 0.00409 0.00000
|
|
32 2S 0.45540 -1.56554 0.00000 -2.51565 0.00000
|
|
33 3S 1.12305 -0.68381 0.00000 -0.40410 0.00000
|
|
34 4PX 0.00000 0.00000 -0.06397 0.00000 0.06548
|
|
35 4PY -0.02465 0.04274 0.00000 0.03392 0.00000
|
|
36 4PZ -0.02406 0.00740 0.00000 -0.07489 0.00000
|
|
37 5PX 0.00000 0.00000 0.84606 0.00000 -0.92975
|
|
38 5PY -0.42531 0.56154 0.00000 0.71968 0.00000
|
|
39 5PZ 0.75620 -0.63717 0.00000 0.49344 0.00000
|
|
40 6D 0 0.01025 0.01538 0.00000 0.02202 0.00000
|
|
41 6D+1 0.00000 0.00000 0.01039 0.00000 -0.00658
|
|
42 6D-1 -0.04207 0.07282 0.00000 0.03514 0.00000
|
|
43 6D+2 -0.03778 0.04169 0.00000 0.05848 0.00000
|
|
44 6D-2 0.00000 0.00000 -0.00350 0.00000 0.01461
|
|
45 3 H 1S 0.01299 0.02325 0.00000 0.00409 0.03039
|
|
46 2S -0.22770 -1.56554 0.00000 -2.51565 -0.90296
|
|
47 3S -0.56153 -0.68381 0.00000 -0.40410 -0.18724
|
|
48 4PX 0.02442 0.03702 0.03198 0.02938 0.04899
|
|
49 4PY 0.01764 -0.02137 0.05540 -0.01696 0.00952
|
|
50 4PZ 0.01203 0.00740 0.00000 -0.07489 0.05261
|
|
51 5PX -0.04602 0.48631 -0.42303 0.62326 -0.50647
|
|
52 5PY -0.50502 -0.28077 -0.73271 -0.35984 -0.24438
|
|
53 5PZ -0.37810 -0.63717 0.00000 0.49344 -0.84043
|
|
54 6D 0 -0.00512 0.01538 0.00000 0.02202 0.00110
|
|
55 6D+1 0.01460 0.06306 -0.00519 0.03043 0.01208
|
|
56 6D-1 -0.01678 -0.03641 -0.00900 -0.01757 -0.01077
|
|
57 6D+2 0.01991 -0.02085 0.00303 -0.02924 0.00795
|
|
58 6D-2 0.03331 0.03610 0.00175 0.05064 0.00084
|
|
59 4 H 1S 0.01299 0.02325 0.00000 0.00409 -0.03039
|
|
60 2S -0.22770 -1.56554 0.00000 -2.51565 0.90296
|
|
61 3S -0.56153 -0.68381 0.00000 -0.40410 0.18724
|
|
62 4PX -0.02442 -0.03702 0.03198 -0.02938 0.04899
|
|
63 4PY 0.01764 -0.02137 -0.05540 -0.01696 -0.00952
|
|
64 4PZ 0.01203 0.00740 0.00000 -0.07489 -0.05261
|
|
65 5PX 0.04602 -0.48631 -0.42303 -0.62326 -0.50647
|
|
66 5PY -0.50502 -0.28077 0.73271 -0.35984 0.24438
|
|
67 5PZ -0.37810 -0.63717 0.00000 0.49344 0.84043
|
|
68 6D 0 -0.00512 0.01538 0.00000 0.02202 -0.00110
|
|
69 6D+1 -0.01460 -0.06306 -0.00519 -0.03043 0.01208
|
|
70 6D-1 -0.01678 -0.03641 0.00900 -0.01757 0.01077
|
|
71 6D+2 0.01991 -0.02085 -0.00303 -0.02924 -0.00795
|
|
72 6D-2 -0.03331 -0.03610 0.00175 -0.05064 0.00084
|
|
21 22 23 24 25
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.21487 1.44195 1.44195 1.59941 1.75489
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.03109 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.59089 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.24072 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 2.61907 0.00000
|
|
5 5PX 0.00000 0.13154 0.00000 0.00000 0.00000
|
|
6 5PY 0.06523 0.00000 0.13154 0.00000 -0.15071
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.15373 0.00000
|
|
8 6PX 0.00000 1.15803 0.00000 0.00000 0.00000
|
|
9 6PY 0.35131 0.00000 1.15803 0.00000 -2.69271
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.62789 0.00000
|
|
11 7PX 0.00000 0.17876 0.00000 0.00000 0.00000
|
|
12 7PY 1.77109 0.00000 0.17876 0.00000 -2.83299
|
|
13 7PZ 0.00000 0.00000 0.00000 -1.31554 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.00713 0.00000
|
|
15 8D+1 0.00000 -0.01113 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.00686 0.00000 -0.01113 0.00000 0.02665
|
|
17 8D+2 -0.00605 0.00000 -0.01292 0.00000 0.03103
|
|
18 8D-2 0.00000 -0.01292 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 1.05774 0.00000
|
|
20 9D+1 0.00000 0.22545 0.00000 0.00000 0.00000
|
|
21 9D-1 0.02364 0.00000 0.22545 0.00000 1.68164
|
|
22 9D+2 -0.05765 0.00000 0.45757 0.00000 1.52131
|
|
23 9D-2 0.00000 0.45757 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.04895 0.00000
|
|
25 10F+1 0.00000 -0.00653 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.02250 0.00000 -0.00653 0.00000 0.00322
|
|
27 10F+2 -0.00938 0.00000 -0.03794 0.00000 -0.15145
|
|
28 10F-2 0.00000 -0.03794 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 0.08436 0.00000
|
|
31 2 H 1S 0.03510 0.00000 -0.13212 -0.09679 -0.19024
|
|
32 2S -1.04264 0.00000 -0.55103 -0.81909 5.38531
|
|
33 3S -0.21621 0.00000 -0.78603 -0.34396 0.80262
|
|
34 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
35 4PY 0.04349 0.00000 -0.11211 -0.11476 -0.11059
|
|
36 4PZ 0.06075 0.00000 0.04916 0.01140 0.06365
|
|
37 5PX 0.00000 -0.09618 0.00000 0.00000 0.00000
|
|
38 5PY -0.36538 0.00000 1.45586 0.94374 -2.64640
|
|
39 5PZ -0.97044 0.00000 -0.62790 0.37076 0.94262
|
|
40 6D 0 0.00127 0.00000 0.01796 0.04459 -0.07718
|
|
41 6D+1 0.00000 0.00545 0.00000 0.00000 0.00000
|
|
42 6D-1 0.01830 0.00000 0.04479 -0.04742 -0.13964
|
|
43 6D+2 -0.00375 0.00000 0.05254 -0.01532 -0.20499
|
|
44 6D-2 0.00000 0.03950 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.01755 -0.11442 0.06606 -0.09679 0.09512
|
|
46 2S 0.52132 -0.47721 0.27551 -0.81909 -2.69265
|
|
47 3S 0.10810 -0.68072 0.39302 -0.34396 -0.40131
|
|
48 4PX 0.00952 -0.08408 0.04854 -0.09938 0.05053
|
|
49 4PY 0.05998 0.04854 -0.02803 0.05738 -0.02307
|
|
50 4PZ -0.03038 0.04258 -0.02458 0.01140 -0.03183
|
|
51 5PX -0.24438 1.06785 -0.67205 0.81730 1.16733
|
|
52 5PY -0.78865 -0.67205 0.29183 -0.47187 -0.62452
|
|
53 5PZ 0.48522 -0.54377 0.31395 0.37076 -0.47131
|
|
54 6D 0 -0.00063 0.01555 -0.00898 0.04459 0.03859
|
|
55 6D+1 -0.01077 0.03495 -0.01704 -0.04107 0.04561
|
|
56 6D-1 -0.00036 -0.01704 0.01528 0.02371 -0.06063
|
|
57 6D+2 0.01002 -0.00565 0.04276 0.00766 -0.05065
|
|
58 6D-2 0.00795 0.04928 -0.00565 -0.01326 0.08911
|
|
59 4 H 1S -0.01755 0.11442 0.06606 -0.09679 0.09512
|
|
60 2S 0.52132 0.47721 0.27551 -0.81909 -2.69265
|
|
61 3S 0.10810 0.68072 0.39302 -0.34396 -0.40131
|
|
62 4PX -0.00952 -0.08408 -0.04854 0.09938 -0.05053
|
|
63 4PY 0.05998 -0.04854 -0.02803 0.05738 -0.02307
|
|
64 4PZ -0.03038 -0.04258 -0.02458 0.01140 -0.03183
|
|
65 5PX 0.24438 1.06785 0.67205 -0.81730 -1.16733
|
|
66 5PY -0.78865 0.67205 0.29183 -0.47187 -0.62452
|
|
67 5PZ 0.48522 0.54377 0.31395 0.37076 -0.47131
|
|
68 6D 0 -0.00063 -0.01555 -0.00898 0.04459 0.03859
|
|
69 6D+1 0.01077 0.03495 0.01704 0.04107 -0.04561
|
|
70 6D-1 -0.00036 0.01704 0.01528 0.02371 -0.06063
|
|
71 6D+2 0.01002 0.00565 0.04276 0.00766 -0.05065
|
|
72 6D-2 -0.00795 0.04928 0.00565 0.01326 -0.08911
|
|
26 27 28 29 30
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.75489 1.78384 1.78384 1.88737 2.60586
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.04576 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 1.12512 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.42077 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 4.67000 0.00000
|
|
5 5PX -0.15071 -0.02846 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.02846 0.00000 0.35461
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.19313 0.00000
|
|
8 6PX -2.69271 -0.42735 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.42735 0.00000 -1.03848
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.53744 0.00000
|
|
11 7PX -2.83299 0.51126 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.51126 0.00000 0.09994
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.50765 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.03159 0.00000
|
|
15 8D+1 0.02665 0.01726 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.01726 0.00000 0.05331
|
|
17 8D+2 0.00000 0.00000 -0.01776 0.00000 0.09162
|
|
18 8D-2 0.03103 -0.01776 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -1.19049 0.00000
|
|
20 9D+1 1.68164 -1.02828 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -1.02828 0.00000 -0.08592
|
|
22 9D+2 0.00000 0.00000 1.55152 0.00000 -0.23675
|
|
23 9D-2 1.52131 1.55152 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.01880 0.00000
|
|
25 10F+1 0.00322 0.05188 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.05188 0.00000 0.05882
|
|
27 10F+2 0.00000 0.00000 -0.05370 0.00000 -0.20624
|
|
28 10F-2 -0.15145 -0.05370 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 0.03465 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.01331 -0.11976 -0.99763
|
|
32 2S 0.00000 0.00000 0.60634 -1.75824 1.72535
|
|
33 3S 0.00000 0.00000 0.00842 -0.46474 -0.60689
|
|
34 4PX 0.00611 0.05893 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 -0.03815 -0.08219 -0.14278
|
|
36 4PZ 0.00000 0.00000 -0.02601 0.06250 0.06524
|
|
37 5PX 0.04943 -1.09217 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 -0.37683 0.94233 -0.44523
|
|
39 5PZ 0.00000 0.00000 0.73738 -0.86464 0.19598
|
|
40 6D 0 0.00000 0.00000 0.03004 -0.04783 -0.01650
|
|
41 6D+1 -0.03430 -0.02954 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 -0.08907 -0.00692 -0.06592
|
|
43 6D+2 0.00000 0.00000 -0.00234 -0.01971 -0.13468
|
|
44 6D-2 0.00080 0.10833 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.16476 0.01153 -0.00666 -0.11976 0.49881
|
|
46 2S 4.66381 0.52510 -0.30317 -1.75824 -0.86268
|
|
47 3S 0.69509 0.00729 -0.00421 -0.46474 0.30345
|
|
48 4PX -0.08141 -0.01388 0.04203 -0.07118 0.07323
|
|
49 4PY 0.05053 0.04203 0.03466 0.04109 -0.01594
|
|
50 4PZ 0.05512 -0.02252 0.01300 0.06250 -0.03262
|
|
51 5PX -1.97244 -0.55566 -0.30975 0.81608 0.19771
|
|
52 5PY 1.16733 -0.30975 -0.91333 -0.47116 -0.10279
|
|
53 5PZ 0.81633 0.63859 -0.36869 -0.86464 -0.09799
|
|
54 6D 0 -0.06684 0.02601 -0.01502 -0.04783 0.00825
|
|
55 6D+1 -0.11330 -0.07419 0.02578 -0.00599 -0.05162
|
|
56 6D-1 0.04561 0.02578 -0.04442 0.00346 -0.15532
|
|
57 6D+2 0.08911 0.04792 0.08066 0.00986 -0.16823
|
|
58 6D-2 -0.15354 0.02532 0.04792 -0.01707 -0.01937
|
|
59 4 H 1S 0.16476 -0.01153 -0.00666 -0.11976 0.49881
|
|
60 2S -4.66381 -0.52510 -0.30317 -1.75824 -0.86268
|
|
61 3S -0.69509 -0.00729 -0.00421 -0.46474 0.30345
|
|
62 4PX -0.08141 -0.01388 -0.04203 0.07118 -0.07323
|
|
63 4PY -0.05053 -0.04203 0.03466 0.04109 -0.01594
|
|
64 4PZ -0.05512 0.02252 0.01300 0.06250 -0.03262
|
|
65 5PX -1.97244 -0.55566 0.30975 -0.81608 -0.19771
|
|
66 5PY -1.16733 0.30975 -0.91333 -0.47116 -0.10279
|
|
67 5PZ -0.81633 -0.63859 -0.36869 -0.86464 -0.09799
|
|
68 6D 0 0.06684 -0.02601 -0.01502 -0.04783 0.00825
|
|
69 6D+1 -0.11330 -0.07419 -0.02578 0.00599 0.05162
|
|
70 6D-1 -0.04561 -0.02578 -0.04442 0.00346 -0.15532
|
|
71 6D+2 -0.08911 -0.04792 0.08066 0.00986 -0.16823
|
|
72 6D-2 -0.15354 0.02532 -0.04792 0.01707 0.01937
|
|
31 32 33 34 35
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.60586 2.68481 3.31690 3.47076 3.47076
|
|
1 1 N 1S 0.00000 0.05317 0.02638 0.00000 0.00000
|
|
2 2S 0.00000 0.78196 0.00779 0.00000 0.00000
|
|
3 3S 0.00000 0.16821 -0.08962 0.00000 0.00000
|
|
4 4S 0.00000 5.41146 1.10900 0.00000 0.00000
|
|
5 5PX 0.35461 0.00000 0.00000 0.00000 0.28181
|
|
6 5PY 0.00000 0.00000 0.00000 0.28181 0.00000
|
|
7 5PZ 0.00000 -0.14305 -0.31708 0.00000 0.00000
|
|
8 6PX -1.03848 0.00000 0.00000 0.00000 -0.66347
|
|
9 6PY 0.00000 0.00000 0.00000 -0.66347 0.00000
|
|
10 6PZ 0.00000 -0.61391 0.38667 0.00000 0.00000
|
|
11 7PX 0.09994 0.00000 0.00000 0.00000 -0.10933
|
|
12 7PY 0.00000 0.00000 0.00000 -0.10933 0.00000
|
|
13 7PZ 0.00000 -1.65348 -0.76416 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.06593 0.06946 0.00000 0.00000
|
|
15 8D+1 0.05331 0.00000 0.00000 0.00000 0.05111
|
|
16 8D-1 0.00000 0.00000 0.00000 0.05111 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.17153 0.00000
|
|
18 8D-2 0.09162 0.00000 0.00000 0.00000 -0.17153
|
|
19 9D 0 0.00000 -0.16985 0.28850 0.00000 0.00000
|
|
20 9D+1 -0.08592 0.00000 0.00000 0.00000 -0.18504
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.18504 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.28980 0.00000
|
|
23 9D-2 -0.23675 0.00000 0.00000 0.00000 0.28980
|
|
24 10F 0 0.00000 0.12265 0.30060 0.00000 0.00000
|
|
25 10F+1 0.05882 0.00000 0.00000 0.00000 -0.19125
|
|
26 10F-1 0.00000 0.00000 0.00000 -0.19125 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.02757 0.00000
|
|
28 10F-2 -0.20624 0.00000 0.00000 0.00000 0.02757
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.25265 0.06696 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.77416 0.25221 -0.36149 0.00000
|
|
32 2S 0.00000 -2.98024 -0.65089 0.97572 0.00000
|
|
33 3S 0.00000 -0.16204 -0.01352 -0.18003 0.00000
|
|
34 4PX 0.02634 0.00000 0.00000 0.00000 -0.28173
|
|
35 4PY 0.00000 0.10286 0.03475 -0.18172 0.00000
|
|
36 4PZ 0.00000 0.04047 -0.09507 0.24507 0.00000
|
|
37 5PX 0.01136 0.00000 0.00000 0.00000 0.03957
|
|
38 5PY 0.00000 0.82108 0.12790 -0.24460 0.00000
|
|
39 5PZ 0.00000 -0.18976 0.17823 0.09585 0.00000
|
|
40 6D 0 0.00000 0.12610 -0.38669 -0.14660 0.00000
|
|
41 6D+1 -0.18512 0.00000 0.00000 0.00000 0.25517
|
|
42 6D-1 0.00000 0.02617 -0.11810 -0.23776 0.00000
|
|
43 6D+2 0.00000 -0.04403 0.17158 0.38644 0.00000
|
|
44 6D-2 -0.17941 0.00000 0.00000 0.00000 0.26978
|
|
45 3 H 1S -0.86397 0.77416 0.25221 0.18074 -0.31306
|
|
46 2S 1.49420 -2.98024 -0.65089 -0.48786 0.84500
|
|
47 3S -0.52558 -0.16204 -0.01352 0.09001 -0.15591
|
|
48 4PX -0.10050 0.08908 0.03009 -0.04330 -0.20672
|
|
49 4PY 0.07323 -0.05143 -0.01737 -0.25673 -0.04330
|
|
50 4PZ 0.05650 0.04047 -0.09507 -0.12254 0.21224
|
|
51 5PX -0.33108 0.71108 0.11077 0.12305 -0.17356
|
|
52 5PY 0.19771 -0.41054 -0.06395 -0.03147 0.12305
|
|
53 5PZ 0.16972 -0.18976 0.17823 -0.04793 0.08301
|
|
54 6D 0 -0.01429 0.12610 -0.38669 0.07330 -0.12696
|
|
55 6D+1 -0.09572 0.02266 -0.10228 0.21344 -0.11453
|
|
56 6D-1 -0.05162 -0.01308 0.05905 0.13194 0.21344
|
|
57 6D+2 -0.01937 0.02201 -0.08579 0.29894 -0.05051
|
|
58 6D-2 -0.14586 -0.03813 0.14860 -0.05051 0.35727
|
|
59 4 H 1S 0.86397 0.77416 0.25221 0.18074 0.31306
|
|
60 2S -1.49420 -2.98024 -0.65089 -0.48786 -0.84500
|
|
61 3S 0.52558 -0.16204 -0.01352 0.09001 0.15591
|
|
62 4PX -0.10050 -0.08908 -0.03009 0.04330 -0.20672
|
|
63 4PY -0.07323 -0.05143 -0.01737 -0.25673 0.04330
|
|
64 4PZ -0.05650 0.04047 -0.09507 -0.12254 -0.21224
|
|
65 5PX -0.33108 -0.71108 -0.11077 -0.12305 -0.17356
|
|
66 5PY -0.19771 -0.41054 -0.06395 -0.03147 -0.12305
|
|
67 5PZ -0.16972 -0.18976 0.17823 -0.04793 -0.08301
|
|
68 6D 0 0.01429 0.12610 -0.38669 0.07330 0.12696
|
|
69 6D+1 -0.09572 -0.02266 0.10228 -0.21344 -0.11453
|
|
70 6D-1 0.05162 -0.01308 0.05905 0.13194 -0.21344
|
|
71 6D+2 0.01937 0.02201 -0.08579 0.29894 0.05051
|
|
72 6D-2 -0.14586 0.03813 -0.14860 0.05051 0.35727
|
|
36 37 38 39 40
|
|
(A2)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 3.53737 3.54859 3.55117 3.55117 3.72546
|
|
1 1 N 1S 0.00000 -0.10511 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.65761 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.50204 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 5.52193 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.12165 0.00000
|
|
6 5PY 0.00000 0.00000 0.12165 0.00000 0.00000
|
|
7 5PZ 0.00000 1.10450 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.28189 0.00000
|
|
9 6PY 0.00000 0.00000 -0.28189 0.00000 0.00000
|
|
10 6PZ 0.00000 -1.92439 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.28645 0.00000
|
|
12 7PY 0.00000 0.00000 -0.28645 0.00000 0.00000
|
|
13 7PZ 0.00000 -1.01805 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.06124 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.10462 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.10462 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.08765 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.08765 0.00000
|
|
19 9D 0 0.00000 -0.47392 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.12643 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.12643 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.34298 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.34298 0.00000
|
|
24 10F 0 0.00000 0.09131 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.10052 0.00000
|
|
26 10F-1 0.00000 0.00000 0.10052 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.01278 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.01278 0.00000
|
|
29 10F+3 -0.24146 0.00000 0.00000 0.00000 -0.24938
|
|
30 10F-3 0.00000 -0.12292 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.19099 -0.26255 0.00000 0.00000
|
|
32 2S 0.00000 -2.43400 0.78347 0.00000 0.00000
|
|
33 3S 0.00000 -0.35086 -0.11709 0.00000 0.00000
|
|
34 4PX 0.24688 0.00000 0.00000 0.08285 0.52551
|
|
35 4PY 0.00000 0.04412 -0.41283 0.00000 0.00000
|
|
36 4PZ 0.00000 -0.13444 -0.20952 0.00000 0.00000
|
|
37 5PX -0.23355 0.00000 0.00000 -0.07831 -0.41639
|
|
38 5PY 0.00000 0.94448 0.05756 0.00000 0.00000
|
|
39 5PZ 0.00000 -0.20494 0.32686 0.00000 0.00000
|
|
40 6D 0 0.00000 -0.13023 0.36497 0.00000 0.00000
|
|
41 6D+1 0.46094 0.00000 0.00000 0.31598 -0.33993
|
|
42 6D-1 0.00000 0.18752 0.23785 0.00000 0.00000
|
|
43 6D+2 0.00000 0.02909 -0.20880 0.00000 0.00000
|
|
44 6D-2 -0.05376 0.00000 0.00000 0.38962 -0.13109
|
|
45 3 H 1S 0.00000 0.19099 0.13128 -0.22738 0.00000
|
|
46 2S 0.00000 -2.43400 -0.39173 0.67850 0.00000
|
|
47 3S 0.00000 -0.35086 0.05854 -0.10140 0.00000
|
|
48 4PX -0.12344 0.03820 0.21464 -0.28891 -0.26276
|
|
49 4PY -0.21381 -0.02206 -0.04107 0.21464 -0.45511
|
|
50 4PZ 0.00000 -0.13444 0.10476 -0.18145 0.00000
|
|
51 5PX 0.11678 0.81794 -0.05883 0.02359 0.20820
|
|
52 5PY 0.20226 -0.47224 -0.04434 -0.05883 0.36061
|
|
53 5PZ 0.00000 -0.20494 -0.16343 0.28307 0.00000
|
|
54 6D 0 0.00000 -0.13023 -0.18248 0.31607 0.00000
|
|
55 6D+1 -0.23047 0.16240 0.03383 0.25738 0.16997
|
|
56 6D-1 -0.39919 -0.09376 0.29645 0.03383 0.29439
|
|
57 6D+2 0.04656 -0.01454 0.24002 0.25912 0.11353
|
|
58 6D-2 0.02688 0.02519 0.25912 -0.05919 0.06555
|
|
59 4 H 1S 0.00000 0.19099 0.13128 0.22738 0.00000
|
|
60 2S 0.00000 -2.43400 -0.39173 -0.67850 0.00000
|
|
61 3S 0.00000 -0.35086 0.05854 0.10140 0.00000
|
|
62 4PX -0.12344 -0.03820 -0.21464 -0.28891 -0.26276
|
|
63 4PY 0.21381 -0.02206 -0.04107 -0.21464 0.45511
|
|
64 4PZ 0.00000 -0.13444 0.10476 0.18145 0.00000
|
|
65 5PX 0.11678 -0.81794 0.05883 0.02359 0.20820
|
|
66 5PY -0.20226 -0.47224 -0.04434 0.05883 -0.36061
|
|
67 5PZ 0.00000 -0.20494 -0.16343 -0.28307 0.00000
|
|
68 6D 0 0.00000 -0.13023 -0.18248 -0.31607 0.00000
|
|
69 6D+1 -0.23047 -0.16240 -0.03383 0.25738 0.16997
|
|
70 6D-1 0.39919 -0.09376 0.29645 -0.03383 -0.29439
|
|
71 6D+2 -0.04656 -0.01454 0.24002 -0.25912 -0.11353
|
|
72 6D-2 0.02688 -0.02519 -0.25912 -0.05919 0.06555
|
|
41 42 43 44 45
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.79304 3.79304 3.82419 3.82419 3.95598
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.04674 0.00000 -0.85432 0.08922
|
|
6 5PY 0.04674 0.00000 -0.85432 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.06892 0.00000 2.30950 -0.30246
|
|
9 6PY -0.06892 0.00000 2.30950 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.81759 0.00000 0.93274 0.13549
|
|
12 7PY 0.81759 0.00000 0.93274 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 0.11709 0.00000 -0.21887 0.08690
|
|
16 8D-1 0.11709 0.00000 -0.21887 0.00000 0.00000
|
|
17 8D+2 0.12081 0.00000 -0.22755 0.00000 0.00000
|
|
18 8D-2 0.00000 0.12081 0.00000 -0.22755 0.06554
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.55742 0.00000 -0.23692 -0.30634
|
|
21 9D-1 -0.55742 0.00000 -0.23692 0.00000 0.00000
|
|
22 9D+2 -0.22895 0.00000 -0.19717 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.22895 0.00000 -0.19717 0.27339
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.28512 0.00000 -0.01930 0.18525
|
|
26 10F-1 -0.28512 0.00000 -0.01930 0.00000 0.00000
|
|
27 10F+2 -0.14825 0.00000 -0.18179 0.00000 0.00000
|
|
28 10F-2 0.00000 -0.14825 0.00000 -0.18179 -0.17872
|
|
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 H 1S -0.05746 0.00000 0.04307 0.00000 0.00000
|
|
32 2S -0.53660 0.00000 -2.16543 0.00000 0.00000
|
|
33 3S -0.05600 0.00000 -0.48867 0.00000 0.00000
|
|
34 4PX 0.00000 0.36349 0.00000 0.31183 0.57858
|
|
35 4PY 0.42835 0.00000 -0.40280 0.00000 0.00000
|
|
36 4PZ 0.34357 0.00000 0.36797 0.00000 0.00000
|
|
37 5PX 0.00000 -0.39509 0.00000 -0.37040 -0.56613
|
|
38 5PY -0.27779 0.00000 1.56166 0.00000 0.00000
|
|
39 5PZ -0.24796 0.00000 -0.90006 0.00000 0.00000
|
|
40 6D 0 0.37376 0.00000 0.04152 0.00000 0.00000
|
|
41 6D+1 0.00000 0.29363 0.00000 -0.15546 -0.11342
|
|
42 6D-1 -0.10209 0.00000 0.19476 0.00000 0.00000
|
|
43 6D+2 -0.12917 0.00000 0.29834 0.00000 0.00000
|
|
44 6D-2 0.00000 -0.00650 0.00000 0.03683 0.34118
|
|
45 3 H 1S 0.02873 -0.04976 -0.02154 0.03730 0.00583
|
|
46 2S 0.26830 -0.46471 1.08271 -1.87532 0.26724
|
|
47 3S 0.02800 -0.04850 0.24433 -0.42320 0.10009
|
|
48 4PX -0.02809 0.41213 0.30944 -0.22414 0.14039
|
|
49 4PY 0.37970 -0.02809 0.13318 0.30944 0.25299
|
|
50 4PZ -0.17178 0.29754 -0.18398 0.31867 -0.41910
|
|
51 5PX -0.05079 -0.30712 -0.83660 1.07864 -0.35222
|
|
52 5PY -0.36577 -0.05079 0.11262 -0.83660 -0.12350
|
|
53 5PZ 0.12398 -0.21474 0.45003 -0.77947 0.50958
|
|
54 6D 0 -0.18688 0.32368 -0.02076 0.03595 -0.00912
|
|
55 6D+1 0.17135 -0.00316 -0.15165 0.10720 -0.39769
|
|
56 6D-1 0.19470 0.17135 -0.06791 -0.15165 0.16412
|
|
57 6D+2 -0.03716 0.05312 0.10221 -0.11324 0.05626
|
|
58 6D-2 0.05312 -0.09850 -0.11324 0.23297 0.24374
|
|
59 4 H 1S 0.02873 0.04976 -0.02154 -0.03730 -0.00583
|
|
60 2S 0.26830 0.46471 1.08271 1.87532 -0.26724
|
|
61 3S 0.02800 0.04850 0.24433 0.42320 -0.10009
|
|
62 4PX 0.02809 0.41213 -0.30944 -0.22414 0.14039
|
|
63 4PY 0.37970 0.02809 0.13318 -0.30944 -0.25299
|
|
64 4PZ -0.17178 -0.29754 -0.18398 -0.31867 0.41910
|
|
65 5PX 0.05079 -0.30712 0.83660 1.07864 -0.35222
|
|
66 5PY -0.36577 0.05079 0.11262 0.83660 0.12350
|
|
67 5PZ 0.12398 0.21474 0.45003 0.77947 -0.50958
|
|
68 6D 0 -0.18688 -0.32368 -0.02076 -0.03595 0.00912
|
|
69 6D+1 -0.17135 -0.00316 0.15165 0.10720 -0.39769
|
|
70 6D-1 0.19470 -0.17135 -0.06791 0.15165 -0.16412
|
|
71 6D+2 -0.03716 -0.05312 0.10221 0.11324 -0.05626
|
|
72 6D-2 -0.05312 -0.09850 0.11324 0.23297 0.24374
|
|
46 47 48 49 50
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.95598 3.98155 4.13221 4.21655 4.21655
|
|
1 1 N 1S 0.00000 0.01105 0.05152 0.00000 0.00000
|
|
2 2S 0.00000 0.36765 0.54656 0.00000 0.00000
|
|
3 3S 0.00000 0.25493 0.30929 0.00000 0.00000
|
|
4 4S 0.00000 -0.53743 2.61183 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.47086
|
|
6 5PY 0.08922 0.00000 0.00000 0.47086 0.00000
|
|
7 5PZ 0.00000 0.03864 0.14244 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -1.67525
|
|
9 6PY -0.30246 0.00000 0.00000 -1.67525 0.00000
|
|
10 6PZ 0.00000 0.01577 -0.99314 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.29280
|
|
12 7PY 0.13549 0.00000 0.00000 -0.29280 0.00000
|
|
13 7PZ 0.00000 0.65268 -0.98476 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.19035 -0.24341 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.03345
|
|
16 8D-1 0.08690 0.00000 0.00000 0.03345 0.00000
|
|
17 8D+2 0.06554 0.00000 0.00000 -0.29442 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.29442
|
|
19 9D 0 0.00000 0.04518 0.61955 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.33943
|
|
21 9D-1 -0.30634 0.00000 0.00000 0.33943 0.00000
|
|
22 9D+2 0.27339 0.00000 0.00000 1.82127 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.82127
|
|
24 10F 0 0.00000 0.11005 0.32153 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.11399
|
|
26 10F-1 0.18525 0.00000 0.00000 -0.11399 0.00000
|
|
27 10F+2 -0.17872 0.00000 0.00000 -0.00307 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00307
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.22113 -0.03856 0.00000 0.00000
|
|
31 2 H 1S 0.00673 -0.16939 0.03350 0.25775 0.00000
|
|
32 2S 0.30858 0.35350 -0.98209 2.20620 0.00000
|
|
33 3S 0.11557 -0.06136 -0.28636 0.10101 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.16632
|
|
35 4PY -0.00567 0.03209 -0.50351 -0.08564 0.00000
|
|
36 4PZ -0.48394 0.63151 -0.11587 0.46301 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.78803
|
|
38 5PY -0.28092 0.03253 0.91905 -1.23298 0.00000
|
|
39 5PZ 0.58841 -0.55418 0.24722 0.33958 0.00000
|
|
40 6D 0 -0.01053 -0.13113 0.25422 0.02410 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.59561
|
|
42 6D-1 -0.49245 0.21633 -0.07928 -0.08934 0.00000
|
|
43 6D+2 0.21127 0.15851 0.37159 -0.37037 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.50351
|
|
45 3 H 1S -0.00337 -0.16939 0.03350 -0.12888 0.22322
|
|
46 2S -0.15429 0.35350 -0.98209 -1.10310 1.91062
|
|
47 3S -0.05779 -0.06136 -0.28636 -0.05050 0.08747
|
|
48 4PX 0.25299 0.02779 -0.43605 0.10910 -0.02265
|
|
49 4PY 0.43251 -0.01605 0.25175 0.10333 0.10910
|
|
50 4PZ 0.24197 0.63151 -0.11587 -0.23150 0.40098
|
|
51 5PX -0.12350 0.02817 0.79592 0.19267 -1.12174
|
|
52 5PY -0.49483 -0.01626 -0.45953 -0.89927 0.19267
|
|
53 5PZ -0.29421 -0.55418 0.24722 -0.16979 0.29408
|
|
54 6D 0 0.00526 -0.13113 0.25422 -0.01205 0.02088
|
|
55 6D+1 0.16412 0.18734 -0.06866 -0.21922 -0.21591
|
|
56 6D-1 -0.20818 -0.10816 0.03964 -0.46904 -0.21922
|
|
57 6D+2 0.30870 -0.07926 -0.18579 0.28504 0.37840
|
|
58 6D-2 0.05626 0.13728 0.32180 0.37840 -0.15190
|
|
59 4 H 1S -0.00337 -0.16939 0.03350 -0.12888 -0.22322
|
|
60 2S -0.15429 0.35350 -0.98209 -1.10310 -1.91062
|
|
61 3S -0.05779 -0.06136 -0.28636 -0.05050 -0.08747
|
|
62 4PX -0.25299 -0.02779 0.43605 -0.10910 -0.02265
|
|
63 4PY 0.43251 -0.01605 0.25175 0.10333 -0.10910
|
|
64 4PZ 0.24197 0.63151 -0.11587 -0.23150 -0.40098
|
|
65 5PX 0.12350 -0.02817 -0.79592 -0.19267 -1.12174
|
|
66 5PY -0.49483 -0.01626 -0.45953 -0.89927 -0.19267
|
|
67 5PZ -0.29421 -0.55418 0.24722 -0.16979 -0.29408
|
|
68 6D 0 0.00526 -0.13113 0.25422 -0.01205 -0.02088
|
|
69 6D+1 -0.16412 -0.18734 0.06866 0.21922 -0.21591
|
|
70 6D-1 -0.20818 -0.10816 0.03964 -0.46904 0.21922
|
|
71 6D+2 0.30870 -0.07926 -0.18579 0.28504 -0.37840
|
|
72 6D-2 -0.05626 -0.13728 -0.32180 -0.37840 -0.15190
|
|
51 52 53 54 55
|
|
(E)--V (E)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 4.38974 4.38974 4.53119 4.53119 4.60332
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.28310 0.00000 -0.01931 0.00000
|
|
6 5PY 0.28310 0.00000 -0.01931 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -1.16706 0.00000 -2.78327 0.00000
|
|
9 6PY -1.16706 0.00000 -2.78327 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.33771 0.00000 -1.51161 0.00000
|
|
12 7PY -0.33771 0.00000 -1.51161 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 -0.27950 0.00000 -0.24554 0.00000
|
|
16 8D-1 -0.27950 0.00000 -0.24554 0.00000 0.00000
|
|
17 8D+2 0.17566 0.00000 -0.25515 0.00000 0.00000
|
|
18 8D-2 0.00000 0.17566 0.00000 -0.25515 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 1.02874 0.00000 0.95956 0.00000
|
|
21 9D-1 1.02874 0.00000 0.95956 0.00000 0.00000
|
|
22 9D+2 -0.40824 0.00000 1.04832 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.40824 0.00000 1.04832 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00697 0.00000 0.04496 0.00000
|
|
26 10F-1 0.00697 0.00000 0.04496 0.00000 0.00000
|
|
27 10F+2 -0.26776 0.00000 -0.34262 0.00000 0.00000
|
|
28 10F-2 0.00000 -0.26776 0.00000 -0.34262 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.12803
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.01472 0.00000 0.16933 0.00000 0.00000
|
|
32 2S 1.35114 0.00000 3.45995 0.00000 0.00000
|
|
33 3S 0.18547 0.00000 0.45198 0.00000 0.00000
|
|
34 4PX 0.00000 0.40657 0.00000 -0.20587 0.38096
|
|
35 4PY 0.10035 0.00000 -0.35644 0.00000 0.00000
|
|
36 4PZ 0.27407 0.00000 -0.01602 0.00000 0.00000
|
|
37 5PX 0.00000 0.00088 0.00000 0.22506 -0.60407
|
|
38 5PY -1.15354 0.00000 -1.76742 0.00000 0.00000
|
|
39 5PZ -0.35344 0.00000 0.94285 0.00000 0.00000
|
|
40 6D 0 -0.76136 0.00000 -0.15359 0.00000 0.00000
|
|
41 6D+1 0.00000 0.31285 0.00000 0.16545 -0.01601
|
|
42 6D-1 0.24122 0.00000 -0.75206 0.00000 0.00000
|
|
43 6D+2 -0.25014 0.00000 -0.69922 0.00000 0.00000
|
|
44 6D-2 0.00000 0.05636 0.00000 -0.15769 0.68340
|
|
45 3 H 1S 0.00736 -0.01275 -0.08466 0.14664 0.00000
|
|
46 2S -0.67557 1.17012 -1.72997 2.99640 0.00000
|
|
47 3S -0.09273 0.16062 -0.22599 0.39142 0.00000
|
|
48 4PX 0.13260 0.17691 0.06520 -0.31879 -0.19048
|
|
49 4PY 0.33002 0.13260 -0.24351 0.06520 -0.32992
|
|
50 4PZ -0.13704 0.23735 0.00801 -0.01388 0.00000
|
|
51 5PX 0.49988 -0.86493 0.86277 -1.26930 0.30203
|
|
52 5PY -0.28772 0.49988 -0.27306 0.86277 0.52314
|
|
53 5PZ 0.17672 -0.30609 -0.47142 0.81653 0.00000
|
|
54 6D 0 0.38068 -0.65936 0.07679 -0.13301 0.00000
|
|
55 6D+1 0.03102 0.25913 0.39730 -0.52268 0.00801
|
|
56 6D-1 0.29494 0.03102 -0.06393 0.39730 0.01387
|
|
57 6D+2 -0.02026 0.13272 -0.29307 0.23449 -0.59184
|
|
58 6D-2 0.13272 -0.17351 0.23449 -0.56384 -0.34170
|
|
59 4 H 1S 0.00736 0.01275 -0.08466 -0.14664 0.00000
|
|
60 2S -0.67557 -1.17012 -1.72997 -2.99640 0.00000
|
|
61 3S -0.09273 -0.16062 -0.22599 -0.39142 0.00000
|
|
62 4PX -0.13260 0.17691 -0.06520 -0.31879 -0.19048
|
|
63 4PY 0.33002 -0.13260 -0.24351 -0.06520 0.32992
|
|
64 4PZ -0.13704 -0.23735 0.00801 0.01388 0.00000
|
|
65 5PX -0.49988 -0.86493 -0.86277 -1.26930 0.30203
|
|
66 5PY -0.28772 -0.49988 -0.27306 -0.86277 -0.52314
|
|
67 5PZ 0.17672 0.30609 -0.47142 -0.81653 0.00000
|
|
68 6D 0 0.38068 0.65936 0.07679 0.13301 0.00000
|
|
69 6D+1 -0.03102 0.25913 -0.39730 -0.52268 0.00801
|
|
70 6D-1 0.29494 -0.03102 -0.06393 -0.39730 -0.01387
|
|
71 6D+2 -0.02026 -0.13272 -0.29307 -0.23449 0.59184
|
|
72 6D-2 -0.13272 -0.17351 -0.23449 -0.56384 -0.34170
|
|
56 57 58 59 60
|
|
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.74963 5.04044 5.26400 5.26400 5.31067
|
|
1 1 N 1S -0.18831 0.12536 0.00000 0.00000 0.30282
|
|
2 2S 0.84893 0.03478 0.00000 0.00000 0.16392
|
|
3 3S 0.82895 -0.25379 0.00000 0.00000 -0.60249
|
|
4 4S 1.20345 -0.70673 0.00000 0.00000 0.03895
|
|
5 5PX 0.00000 0.00000 0.00000 0.37039 0.00000
|
|
6 5PY 0.00000 0.00000 0.37039 0.00000 0.00000
|
|
7 5PZ -0.37969 -0.25894 0.00000 0.00000 -0.16790
|
|
8 6PX 0.00000 0.00000 0.00000 -1.03027 0.00000
|
|
9 6PY 0.00000 0.00000 -1.03027 0.00000 0.00000
|
|
10 6PZ -0.06527 1.13283 0.00000 0.00000 1.10233
|
|
11 7PX 0.00000 0.00000 0.00000 -0.66199 0.00000
|
|
12 7PY 0.00000 0.00000 -0.66199 0.00000 0.00000
|
|
13 7PZ 0.06751 0.39412 0.00000 0.00000 0.22721
|
|
14 8D 0 0.61565 -0.02600 0.00000 0.00000 0.58978
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.81534 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.81534 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.60017 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.60017 0.00000
|
|
19 9D 0 -1.07917 -0.82248 0.00000 0.00000 -0.83400
|
|
20 9D+1 0.00000 0.00000 0.00000 1.18952 0.00000
|
|
21 9D-1 0.00000 0.00000 1.18952 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.56817 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.56817 0.00000
|
|
24 10F 0 0.32721 0.46557 0.00000 0.00000 -0.68023
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.36323 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.36323 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.34518 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.34518 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.52571 0.48627 0.00000 0.00000 -0.19981
|
|
31 2 H 1S -0.21559 0.03812 0.12240 0.00000 0.19194
|
|
32 2S -0.67524 0.32923 0.76086 0.00000 0.06458
|
|
33 3S -0.08579 0.02307 0.01820 0.00000 -0.06510
|
|
34 4PX 0.00000 0.00000 0.00000 0.15949 0.00000
|
|
35 4PY 0.26425 -0.24284 -0.32330 0.00000 -0.59068
|
|
36 4PZ -0.23079 0.04508 -0.10375 0.00000 0.07695
|
|
37 5PX 0.00000 0.00000 0.00000 0.56408 0.00000
|
|
38 5PY 0.21513 -0.16210 -0.09839 0.00000 0.07495
|
|
39 5PZ -0.42051 -0.39225 -0.02628 0.00000 -0.46520
|
|
40 6D 0 0.12301 0.02410 0.07795 0.00000 -0.35158
|
|
41 6D+1 0.00000 0.00000 0.00000 -0.14722 0.00000
|
|
42 6D-1 0.45932 0.43607 -0.03654 0.00000 0.11369
|
|
43 6D+2 0.24814 -0.45799 0.11767 0.00000 -0.19856
|
|
44 6D-2 0.00000 0.00000 0.00000 -0.33731 0.00000
|
|
45 3 H 1S -0.21559 0.03812 -0.06120 0.10600 0.19194
|
|
46 2S -0.67524 0.32923 -0.38043 0.65893 0.06458
|
|
47 3S -0.08579 0.02307 -0.00910 0.01576 -0.06510
|
|
48 4PX 0.22885 -0.21030 0.20906 -0.20260 -0.51154
|
|
49 4PY -0.13213 0.12142 0.03879 0.20906 0.29534
|
|
50 4PZ -0.23079 0.04508 0.05188 -0.08985 0.07695
|
|
51 5PX 0.18631 -0.14038 0.28686 0.06723 0.06491
|
|
52 5PY -0.10756 0.08105 0.39846 0.28686 -0.03748
|
|
53 5PZ -0.42051 -0.39225 0.01314 -0.02276 -0.46520
|
|
54 6D 0 0.12301 0.02410 -0.03897 0.06750 -0.35158
|
|
55 6D+1 0.39778 0.37764 -0.04793 -0.06421 0.09846
|
|
56 6D-1 -0.22966 -0.21803 -0.11955 -0.04793 -0.05685
|
|
57 6D+2 -0.12407 0.22899 -0.22357 -0.19701 0.09928
|
|
58 6D-2 0.21489 -0.39663 -0.19701 0.00392 -0.17196
|
|
59 4 H 1S -0.21559 0.03812 -0.06120 -0.10600 0.19194
|
|
60 2S -0.67524 0.32923 -0.38043 -0.65893 0.06458
|
|
61 3S -0.08579 0.02307 -0.00910 -0.01576 -0.06510
|
|
62 4PX -0.22885 0.21030 -0.20906 -0.20260 0.51154
|
|
63 4PY -0.13213 0.12142 0.03879 -0.20906 0.29534
|
|
64 4PZ -0.23079 0.04508 0.05188 0.08985 0.07695
|
|
65 5PX -0.18631 0.14038 -0.28686 0.06723 -0.06491
|
|
66 5PY -0.10756 0.08105 0.39846 -0.28686 -0.03748
|
|
67 5PZ -0.42051 -0.39225 0.01314 0.02276 -0.46520
|
|
68 6D 0 0.12301 0.02410 -0.03897 -0.06750 -0.35158
|
|
69 6D+1 -0.39778 -0.37764 0.04793 -0.06421 -0.09846
|
|
70 6D-1 -0.22966 -0.21803 -0.11955 0.04793 -0.05685
|
|
71 6D+2 -0.12407 0.22899 -0.22357 0.19701 0.09928
|
|
72 6D-2 -0.21489 0.39663 0.19701 0.00392 0.17196
|
|
61 62 63 64 65
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.72256 5.72256 5.88387 6.18407 6.18407
|
|
1 1 N 1S 0.00000 0.00000 0.10468 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.57050 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.66485 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.23836 0.00000 0.00000
|
|
5 5PX 0.00000 -0.84365 0.00000 0.00000 0.09779
|
|
6 5PY -0.84365 0.00000 0.00000 0.09779 0.00000
|
|
7 5PZ 0.00000 0.00000 0.46602 0.00000 0.00000
|
|
8 6PX 0.00000 2.19803 0.00000 0.00000 0.55099
|
|
9 6PY 2.19803 0.00000 0.00000 0.55099 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.73915 0.00000 0.00000
|
|
11 7PX 0.00000 0.53161 0.00000 0.00000 0.08814
|
|
12 7PY 0.53161 0.00000 0.00000 0.08814 0.00000
|
|
13 7PZ 0.00000 0.00000 0.01917 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.82432 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.10297 0.00000 0.00000 -0.56295
|
|
16 8D-1 -0.10297 0.00000 0.00000 -0.56295 0.00000
|
|
17 8D+2 0.46287 0.00000 0.00000 0.05259 0.00000
|
|
18 8D-2 0.00000 0.46287 0.00000 0.00000 0.05259
|
|
19 9D 0 0.00000 0.00000 0.09952 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.70211 0.00000 0.00000 -0.66603
|
|
21 9D-1 -0.70211 0.00000 0.00000 -0.66603 0.00000
|
|
22 9D+2 -0.25066 0.00000 0.00000 1.05847 0.00000
|
|
23 9D-2 0.00000 -0.25066 0.00000 0.00000 1.05847
|
|
24 10F 0 0.00000 0.00000 0.49558 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.51945 0.00000 0.00000 0.98513
|
|
26 10F-1 -0.51945 0.00000 0.00000 0.98513 0.00000
|
|
27 10F+2 -0.24314 0.00000 0.00000 -0.36353 0.00000
|
|
28 10F-2 0.00000 -0.24314 0.00000 0.00000 -0.36353
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.25381 0.00000 0.00000
|
|
31 2 H 1S -0.56485 0.00000 -0.17632 0.30210 0.00000
|
|
32 2S -0.89042 0.00000 0.37226 -0.51701 0.00000
|
|
33 3S 0.06394 0.00000 0.01448 0.03801 0.00000
|
|
34 4PX 0.00000 -0.31827 0.00000 0.00000 -0.42610
|
|
35 4PY 0.44492 0.00000 0.04858 0.26074 0.00000
|
|
36 4PZ -0.28471 0.00000 0.24709 0.41578 0.00000
|
|
37 5PX 0.00000 -0.45290 0.00000 0.00000 -0.35499
|
|
38 5PY -0.04729 0.00000 -0.21984 0.46079 0.00000
|
|
39 5PZ -0.21131 0.00000 0.26576 0.21607 0.00000
|
|
40 6D 0 -0.22658 0.00000 0.27516 0.58198 0.00000
|
|
41 6D+1 0.00000 -0.24633 0.00000 0.00000 -0.06272
|
|
42 6D-1 0.06754 0.00000 -0.52894 -0.30258 0.00000
|
|
43 6D+2 -0.33331 0.00000 -0.17661 0.45915 0.00000
|
|
44 6D-2 0.00000 0.75331 0.00000 0.00000 0.56826
|
|
45 3 H 1S 0.28243 -0.48918 -0.17632 -0.15105 0.26162
|
|
46 2S 0.44521 -0.77112 0.37226 0.25850 -0.44774
|
|
47 3S -0.03197 0.05537 0.01448 -0.01901 0.03292
|
|
48 4PX -0.33047 0.25413 0.04207 -0.29741 0.08903
|
|
49 4PY -0.12747 -0.33047 -0.02429 -0.25439 -0.29741
|
|
50 4PZ 0.14235 -0.24656 0.24709 -0.20789 0.36008
|
|
51 5PX -0.17563 -0.14869 -0.19039 -0.35324 0.25684
|
|
52 5PY -0.35149 -0.17563 0.10992 -0.15105 -0.35324
|
|
53 5PZ 0.10566 -0.18300 0.26576 -0.10803 0.18712
|
|
54 6D 0 0.11329 -0.19622 0.27516 -0.29099 0.50401
|
|
55 6D+1 -0.13591 -0.01093 -0.45808 0.10386 -0.24261
|
|
56 6D-1 -0.16786 -0.13591 0.26447 -0.12268 0.10386
|
|
57 6D+2 0.48166 0.47052 0.08831 0.54098 0.04725
|
|
58 6D-2 0.47052 -0.06165 -0.15295 0.04725 0.48642
|
|
59 4 H 1S 0.28243 0.48918 -0.17632 -0.15105 -0.26162
|
|
60 2S 0.44521 0.77112 0.37226 0.25850 0.44774
|
|
61 3S -0.03197 -0.05537 0.01448 -0.01901 -0.03292
|
|
62 4PX 0.33047 0.25413 -0.04207 0.29741 0.08903
|
|
63 4PY -0.12747 0.33047 -0.02429 -0.25439 0.29741
|
|
64 4PZ 0.14235 0.24656 0.24709 -0.20789 -0.36008
|
|
65 5PX 0.17563 -0.14869 0.19039 0.35324 0.25684
|
|
66 5PY -0.35149 0.17563 0.10992 -0.15105 0.35324
|
|
67 5PZ 0.10566 0.18300 0.26576 -0.10803 -0.18712
|
|
68 6D 0 0.11329 0.19622 0.27516 -0.29099 -0.50401
|
|
69 6D+1 0.13591 -0.01093 0.45808 -0.10386 -0.24261
|
|
70 6D-1 -0.16786 0.13591 0.26447 -0.12268 -0.10386
|
|
71 6D+2 0.48166 -0.47052 0.08831 0.54098 -0.04725
|
|
72 6D-2 -0.47052 -0.06165 0.15295 -0.04725 0.48642
|
|
66 67 68 69 70
|
|
(A1)--V (A2)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.25507 6.27988 6.35190 6.35190 7.26009
|
|
1 1 N 1S 0.19586 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 1.39192 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.32166 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.56581 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.39962 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.39962 -0.32596
|
|
7 5PZ 0.02490 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.41240 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.41240 3.39602
|
|
10 6PZ -1.06738 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.33916 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.33916 0.78968
|
|
13 7PZ -0.80004 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.20089 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.34067 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.34067 -0.72678
|
|
17 8D+2 0.00000 0.00000 0.00000 0.51869 -0.90957
|
|
18 8D-2 0.00000 0.00000 0.51869 0.00000 0.00000
|
|
19 9D 0 0.54833 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.90333 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.90333 -0.71939
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.78532 -1.38468
|
|
23 9D-2 0.00000 0.00000 -0.78532 0.00000 0.00000
|
|
24 10F 0 -0.42089 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.67095 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.67095 -0.09963
|
|
27 10F+2 0.00000 0.00000 0.00000 0.95937 0.95128
|
|
28 10F-2 0.00000 0.00000 0.95937 0.00000 0.00000
|
|
29 10F+3 0.00000 1.53275 0.00000 0.00000 0.00000
|
|
30 10F-3 1.08096 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.69031 0.00000 0.00000 -0.78568 -0.74891
|
|
32 2S -1.63584 0.00000 0.00000 0.42800 -3.39482
|
|
33 3S -0.16266 0.00000 0.00000 -0.06480 -0.00283
|
|
34 4PX 0.00000 0.44620 0.29033 0.00000 0.00000
|
|
35 4PY -0.23137 0.00000 0.00000 0.27637 1.20602
|
|
36 4PZ 0.33585 0.00000 0.00000 0.35504 -0.49556
|
|
37 5PX 0.00000 0.20632 0.00685 0.00000 0.00000
|
|
38 5PY 1.00494 0.00000 0.00000 -0.53448 1.50158
|
|
39 5PZ -0.12388 0.00000 0.00000 0.38833 -0.66719
|
|
40 6D 0 0.30266 0.00000 0.00000 0.09615 0.23736
|
|
41 6D+1 0.00000 0.38823 0.25082 0.00000 0.00000
|
|
42 6D-1 -0.00221 0.00000 0.00000 -0.75074 0.48869
|
|
43 6D+2 0.42531 0.00000 0.00000 -0.21133 0.64717
|
|
44 6D-2 0.00000 -0.50629 -0.13681 0.00000 0.00000
|
|
45 3 H 1S 0.69031 0.00000 -0.68042 0.39284 0.37446
|
|
46 2S -1.63584 0.00000 0.37066 -0.21400 1.69741
|
|
47 3S -0.16266 0.00000 -0.05611 0.03240 0.00142
|
|
48 4PX -0.20037 -0.22310 0.27986 0.00604 -0.42618
|
|
49 4PY 0.11569 -0.38642 0.00604 0.28684 0.46785
|
|
50 4PZ 0.33585 0.00000 0.30747 -0.17752 0.24778
|
|
51 5PX 0.87031 -0.10316 -0.39915 0.23440 -0.57095
|
|
52 5PY -0.50247 -0.17868 0.23440 -0.12849 0.51266
|
|
53 5PZ -0.12388 0.00000 0.33631 -0.19417 0.33359
|
|
54 6D 0 0.30266 0.00000 0.08327 -0.04808 -0.11868
|
|
55 6D+1 -0.00192 -0.19411 -0.50035 0.43369 -0.18316
|
|
56 6D-1 0.00111 -0.33622 0.43369 0.00043 0.17145
|
|
57 6D+2 -0.21265 0.43846 0.03227 -0.15544 -0.07597
|
|
58 6D-2 0.36833 0.25314 -0.19270 0.03227 -0.41751
|
|
59 4 H 1S 0.69031 0.00000 0.68042 0.39284 0.37446
|
|
60 2S -1.63584 0.00000 -0.37066 -0.21400 1.69741
|
|
61 3S -0.16266 0.00000 0.05611 0.03240 0.00142
|
|
62 4PX 0.20037 -0.22310 0.27986 -0.00604 0.42618
|
|
63 4PY 0.11569 0.38642 -0.00604 0.28684 0.46785
|
|
64 4PZ 0.33585 0.00000 -0.30747 -0.17752 0.24778
|
|
65 5PX -0.87031 -0.10316 -0.39915 -0.23440 0.57095
|
|
66 5PY -0.50247 0.17868 -0.23440 -0.12849 0.51266
|
|
67 5PZ -0.12388 0.00000 -0.33631 -0.19417 0.33359
|
|
68 6D 0 0.30266 0.00000 -0.08327 -0.04808 -0.11868
|
|
69 6D+1 0.00192 -0.19411 -0.50035 -0.43369 0.18316
|
|
70 6D-1 0.00111 0.33622 -0.43369 0.00043 0.17145
|
|
71 6D+2 -0.21265 -0.43846 -0.03227 -0.15544 -0.07597
|
|
72 6D-2 -0.36833 0.25314 -0.19270 -0.03227 0.41751
|
|
71 72
|
|
(E)--V (A1)--V
|
|
Eigenvalues -- 7.26009 13.84156
|
|
1 1 N 1S 0.00000 1.95568
|
|
2 2S 0.00000 8.74411
|
|
3 3S 0.00000 -2.79082
|
|
4 4S 0.00000 7.41820
|
|
5 5PX -0.32596 0.00000
|
|
6 5PY 0.00000 0.00000
|
|
7 5PZ 0.00000 0.32600
|
|
8 6PX 3.39602 0.00000
|
|
9 6PY 0.00000 0.00000
|
|
10 6PZ 0.00000 -3.21782
|
|
11 7PX 0.78968 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 -1.82790
|
|
14 8D 0 0.00000 -0.27385
|
|
15 8D+1 -0.72678 0.00000
|
|
16 8D-1 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 -0.90957 0.00000
|
|
19 9D 0 0.00000 -1.00552
|
|
20 9D+1 -0.71939 0.00000
|
|
21 9D-1 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 -1.38468 0.00000
|
|
24 10F 0 0.00000 0.56985
|
|
25 10F+1 -0.09963 0.00000
|
|
26 10F-1 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.95128 0.00000
|
|
29 10F+3 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.83927
|
|
31 2 H 1S 0.00000 -0.25123
|
|
32 2S 0.00000 -4.90476
|
|
33 3S 0.00000 -0.35660
|
|
34 4PX 0.22179 0.00000
|
|
35 4PY 0.00000 0.76201
|
|
36 4PZ 0.00000 -0.39599
|
|
37 5PX 0.18302 0.00000
|
|
38 5PY 0.00000 2.16599
|
|
39 5PZ 0.00000 -0.82800
|
|
40 6D 0 0.00000 0.17939
|
|
41 6D+1 0.06570 0.00000
|
|
42 6D-1 0.00000 0.53103
|
|
43 6D+2 0.00000 0.57767
|
|
44 6D-2 -0.31702 0.00000
|
|
45 3 H 1S -0.64858 -0.25123
|
|
46 2S -2.94000 -4.90476
|
|
47 3S -0.00245 -0.35660
|
|
48 4PX 0.95996 0.65992
|
|
49 4PY -0.42618 -0.38100
|
|
50 4PZ -0.42917 -0.39599
|
|
51 5PX 1.17194 1.87581
|
|
52 5PY -0.57095 -1.08300
|
|
53 5PZ -0.57780 -0.82800
|
|
54 6D 0 0.20556 0.17939
|
|
55 6D+1 0.38294 0.45988
|
|
56 6D-1 -0.18316 -0.26551
|
|
57 6D+2 -0.41751 -0.28884
|
|
58 6D-2 0.40613 0.50028
|
|
59 4 H 1S 0.64858 -0.25123
|
|
60 2S 2.94000 -4.90476
|
|
61 3S 0.00245 -0.35660
|
|
62 4PX 0.95996 -0.65992
|
|
63 4PY 0.42618 -0.38100
|
|
64 4PZ 0.42917 -0.39599
|
|
65 5PX 1.17194 -1.87581
|
|
66 5PY 0.57095 -1.08300
|
|
67 5PZ 0.57780 -0.82800
|
|
68 6D 0 -0.20556 0.17939
|
|
69 6D+1 0.38294 -0.45988
|
|
70 6D-1 0.18316 -0.26551
|
|
71 6D+2 0.41751 -0.28884
|
|
72 6D-2 0.40613 -0.50028
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99497
|
|
2 2S -0.10237 0.23081
|
|
3 3S 0.01755 0.05792 0.01656
|
|
4 4S -0.05345 0.13516 0.03491 0.08865
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06402
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01249 0.02955 0.00956 0.04617 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07655
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01074 0.03404 0.01147 0.05723 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03841
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.02145 0.05730 0.01716 0.06910 0.00000
|
|
14 8D 0 0.00076 -0.00216 -0.00057 -0.00154 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00304
|
|
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 -0.00232
|
|
19 9D 0 0.00196 -0.00480 -0.00132 -0.00425 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00479
|
|
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 -0.00206
|
|
24 10F 0 -0.00031 0.00093 0.00020 0.00007 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00042
|
|
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 -0.00005
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00043 -0.00166 -0.00042 -0.00083 0.00000
|
|
31 2 H 1S -0.01325 0.03196 0.00755 0.01171 0.00000
|
|
32 2S -0.01241 0.03063 0.00722 0.01092 0.00000
|
|
33 3S -0.00046 0.00039 -0.00008 -0.00197 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00140
|
|
35 4PY 0.00157 -0.00342 -0.00079 -0.00118 0.00000
|
|
36 4PZ -0.00117 0.00267 0.00071 0.00203 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00390
|
|
38 5PY 0.00107 -0.00334 -0.00083 -0.00154 0.00000
|
|
39 5PZ -0.00125 0.00333 0.00098 0.00373 0.00000
|
|
40 6D 0 -0.00004 0.00018 0.00006 0.00034 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
42 6D-1 0.00056 -0.00071 -0.00018 -0.00056 0.00000
|
|
43 6D+2 0.00037 -0.00037 -0.00007 -0.00007 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00053
|
|
45 3 H 1S -0.01325 0.03196 0.00755 0.01171 0.03605
|
|
46 2S -0.01241 0.03063 0.00722 0.01092 0.05893
|
|
47 3S -0.00046 0.00039 -0.00008 -0.00197 0.02191
|
|
48 4PX 0.00136 -0.00296 -0.00069 -0.00103 -0.00243
|
|
49 4PY -0.00079 0.00171 0.00040 0.00059 0.00221
|
|
50 4PZ -0.00117 0.00267 0.00071 0.00203 0.00196
|
|
51 5PX 0.00093 -0.00289 -0.00071 -0.00133 -0.00426
|
|
52 5PY -0.00054 0.00167 0.00041 0.00077 0.00471
|
|
53 5PZ -0.00125 0.00333 0.00098 0.00373 0.00309
|
|
54 6D 0 -0.00004 0.00018 0.00006 0.00034 -0.00042
|
|
55 6D+1 0.00048 -0.00062 -0.00015 -0.00049 -0.00096
|
|
56 6D-1 -0.00028 0.00036 0.00009 0.00028 0.00066
|
|
57 6D+2 -0.00019 0.00019 0.00004 0.00004 0.00032
|
|
58 6D-2 0.00032 -0.00032 -0.00006 -0.00006 -0.00109
|
|
59 4 H 1S -0.01325 0.03196 0.00755 0.01171 -0.03605
|
|
60 2S -0.01241 0.03063 0.00722 0.01092 -0.05893
|
|
61 3S -0.00046 0.00039 -0.00008 -0.00197 -0.02191
|
|
62 4PX -0.00136 0.00296 0.00069 0.00103 -0.00243
|
|
63 4PY -0.00079 0.00171 0.00040 0.00059 -0.00221
|
|
64 4PZ -0.00117 0.00267 0.00071 0.00203 -0.00196
|
|
65 5PX -0.00093 0.00289 0.00071 0.00133 -0.00426
|
|
66 5PY -0.00054 0.00167 0.00041 0.00077 -0.00471
|
|
67 5PZ -0.00125 0.00333 0.00098 0.00373 -0.00309
|
|
68 6D 0 -0.00004 0.00018 0.00006 0.00034 0.00042
|
|
69 6D+1 -0.00048 0.00062 0.00015 0.00049 -0.00096
|
|
70 6D-1 -0.00028 0.00036 0.00009 0.00028 -0.00066
|
|
71 6D+2 -0.00019 0.00019 0.00004 0.00004 -0.00032
|
|
72 6D-2 -0.00032 0.00032 0.00006 0.00006 -0.00109
|
|
6 7 8 9 10
|
|
6 5PY 0.06402
|
|
7 5PZ 0.00000 0.09192
|
|
8 6PX 0.00000 0.00000 0.09153
|
|
9 6PY 0.07655 0.00000 0.00000 0.09153
|
|
10 6PZ 0.00000 0.11817 0.00000 0.00000 0.15201
|
|
11 7PX 0.00000 0.00000 0.04593 0.00000 0.00000
|
|
12 7PY 0.03841 0.00000 0.00000 0.04593 0.00000
|
|
13 7PZ 0.00000 0.11580 0.00000 0.00000 0.14853
|
|
14 8D 0 0.00000 -0.00112 0.00000 0.00000 -0.00141
|
|
15 8D+1 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
16 8D-1 -0.00304 0.00000 0.00000 -0.00364 0.00000
|
|
17 8D+2 -0.00232 0.00000 0.00000 -0.00278 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00278 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00499 0.00000 0.00000 -0.00636
|
|
20 9D+1 0.00000 0.00000 -0.00573 0.00000 0.00000
|
|
21 9D-1 -0.00479 0.00000 0.00000 -0.00573 0.00000
|
|
22 9D+2 -0.00206 0.00000 0.00000 -0.00246 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.00133 0.00000 0.00000 -0.00173
|
|
25 10F+1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
26 10F-1 -0.00042 0.00000 0.00000 -0.00050 0.00000
|
|
27 10F+2 -0.00005 0.00000 0.00000 -0.00006 0.00000
|
|
28 10F-2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00021 0.00000 0.00000 0.00031
|
|
31 2 H 1S 0.04163 -0.01734 0.00000 0.04978 -0.02296
|
|
32 2S 0.06804 -0.01754 0.00000 0.08136 -0.02319
|
|
33 3S 0.02530 -0.00664 0.00000 0.03026 -0.00858
|
|
34 4PX 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
35 4PY -0.00371 0.00205 0.00000 -0.00444 0.00271
|
|
36 4PZ 0.00226 0.00176 0.00000 0.00270 0.00223
|
|
37 5PX 0.00000 0.00000 0.00467 0.00000 0.00000
|
|
38 5PY -0.00698 0.00084 0.00000 -0.00835 0.00114
|
|
39 5PZ 0.00357 0.00586 0.00000 0.00427 0.00750
|
|
40 6D 0 -0.00048 0.00073 0.00000 -0.00057 0.00094
|
|
41 6D+1 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
42 6D-1 -0.00134 -0.00053 0.00000 -0.00160 -0.00068
|
|
43 6D+2 -0.00127 0.00039 0.00000 -0.00152 0.00051
|
|
44 6D-2 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
45 3 H 1S -0.02082 -0.01734 0.04311 -0.02489 -0.02296
|
|
46 2S -0.03402 -0.01754 0.07046 -0.04068 -0.02319
|
|
47 3S -0.01265 -0.00664 0.02620 -0.01513 -0.00858
|
|
48 4PX 0.00221 0.00178 -0.00291 0.00265 0.00235
|
|
49 4PY 0.00012 -0.00103 0.00265 0.00015 -0.00136
|
|
50 4PZ -0.00113 0.00176 0.00234 -0.00135 0.00223
|
|
51 5PX 0.00471 0.00073 -0.00509 0.00563 0.00099
|
|
52 5PY 0.00118 -0.00042 0.00563 0.00141 -0.00057
|
|
53 5PZ -0.00178 0.00586 0.00369 -0.00213 0.00750
|
|
54 6D 0 0.00024 0.00073 -0.00050 0.00029 0.00094
|
|
55 6D+1 0.00066 -0.00046 -0.00114 0.00079 -0.00059
|
|
56 6D-1 -0.00020 0.00027 0.00079 -0.00024 0.00034
|
|
57 6D+2 -0.00071 -0.00019 0.00039 -0.00085 -0.00025
|
|
58 6D-2 0.00032 0.00034 -0.00130 0.00039 0.00044
|
|
59 4 H 1S -0.02082 -0.01734 -0.04311 -0.02489 -0.02296
|
|
60 2S -0.03402 -0.01754 -0.07046 -0.04068 -0.02319
|
|
61 3S -0.01265 -0.00664 -0.02620 -0.01513 -0.00858
|
|
62 4PX -0.00221 -0.00178 -0.00291 -0.00265 -0.00235
|
|
63 4PY 0.00012 -0.00103 -0.00265 0.00015 -0.00136
|
|
64 4PZ -0.00113 0.00176 -0.00234 -0.00135 0.00223
|
|
65 5PX -0.00471 -0.00073 -0.00509 -0.00563 -0.00099
|
|
66 5PY 0.00118 -0.00042 -0.00563 0.00141 -0.00057
|
|
67 5PZ -0.00178 0.00586 -0.00369 -0.00213 0.00750
|
|
68 6D 0 0.00024 0.00073 0.00050 0.00029 0.00094
|
|
69 6D+1 -0.00066 0.00046 -0.00114 -0.00079 0.00059
|
|
70 6D-1 -0.00020 0.00027 -0.00079 -0.00024 0.00034
|
|
71 6D+2 -0.00071 -0.00019 -0.00039 -0.00085 -0.00025
|
|
72 6D-2 -0.00032 -0.00034 -0.00130 -0.00039 -0.00044
|
|
11 12 13 14 15
|
|
11 7PX 0.02305
|
|
12 7PY 0.00000 0.02305
|
|
13 7PZ 0.00000 0.00000 0.14772
|
|
14 8D 0 0.00000 0.00000 -0.00158 0.00003
|
|
15 8D+1 -0.00182 0.00000 0.00000 0.00000 0.00014
|
|
16 8D-1 0.00000 -0.00182 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00139 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.00139 0.00000 0.00000 0.00000 0.00011
|
|
19 9D 0 0.00000 0.00000 -0.00658 0.00009 0.00000
|
|
20 9D+1 -0.00288 0.00000 0.00000 0.00000 0.00023
|
|
21 9D-1 0.00000 -0.00288 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.00124 0.00000 0.00000 0.00000 0.00010
|
|
24 10F 0 0.00000 0.00000 -0.00155 0.00001 0.00000
|
|
25 10F+1 -0.00025 0.00000 0.00000 0.00000 0.00002
|
|
26 10F-1 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
28 10F-2 -0.00003 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 0.00011 0.00001 0.00000
|
|
31 2 H 1S 0.00000 0.02498 -0.01844 -0.00009 0.00000
|
|
32 2S 0.00000 0.04083 -0.01880 -0.00008 0.00000
|
|
33 3S 0.00000 0.01518 -0.00814 0.00006 0.00000
|
|
34 4PX 0.00084 0.00000 0.00000 0.00000 -0.00007
|
|
35 4PY 0.00000 -0.00223 0.00222 0.00001 0.00000
|
|
36 4PZ 0.00000 0.00136 0.00241 -0.00004 0.00000
|
|
37 5PX 0.00234 0.00000 0.00000 0.00000 -0.00019
|
|
38 5PY 0.00000 -0.00419 0.00073 0.00002 0.00000
|
|
39 5PZ 0.00000 0.00214 0.00751 -0.00008 0.00000
|
|
40 6D 0 0.00000 -0.00029 0.00092 -0.00001 0.00000
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67 5PZ 0.00006 -0.00019 0.00022 0.00028 0.00006
|
|
68 6D 0 0.00002 0.00003 -0.00002 0.00006 0.00000
|
|
69 6D+1 -0.00001 -0.00006 0.00007 0.00000 0.00001
|
|
70 6D-1 0.00000 -0.00004 0.00002 0.00001 0.00000
|
|
71 6D+2 -0.00003 -0.00002 0.00007 -0.00005 0.00000
|
|
72 6D-2 -0.00001 -0.00007 0.00003 -0.00004 0.00000
|
|
41 42 43 44 45
|
|
41 6D+1 0.00000
|
|
42 6D-1 0.00000 0.00003
|
|
43 6D+2 0.00000 0.00003 0.00003
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00010 0.00044 0.00026 -0.00030 0.03671
|
|
46 2S 0.00017 0.00072 0.00052 -0.00048 0.05371
|
|
47 3S 0.00006 0.00030 0.00022 -0.00018 0.01814
|
|
48 4PX -0.00001 -0.00005 -0.00003 0.00002 -0.00302
|
|
49 4PY 0.00001 0.00000 -0.00001 -0.00002 0.00175
|
|
50 4PZ 0.00001 0.00001 0.00003 -0.00002 0.00149
|
|
51 5PX -0.00001 -0.00010 -0.00008 0.00003 -0.00460
|
|
52 5PY 0.00001 -0.00003 -0.00003 -0.00004 0.00265
|
|
53 5PZ 0.00001 0.00000 0.00006 -0.00003 0.00146
|
|
54 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00046
|
|
55 6D+1 0.00000 -0.00001 -0.00001 0.00001 -0.00074
|
|
56 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00043
|
|
57 6D+2 0.00000 0.00002 0.00001 0.00000 0.00049
|
|
58 6D-2 0.00000 -0.00001 0.00000 0.00001 -0.00085
|
|
59 4 H 1S -0.00010 0.00044 0.00026 0.00030 -0.00390
|
|
60 2S -0.00017 0.00072 0.00052 0.00048 -0.01266
|
|
61 3S -0.00006 0.00030 0.00022 0.00018 -0.00655
|
|
62 4PX -0.00001 0.00005 0.00003 0.00002 0.00028
|
|
63 4PY -0.00001 0.00000 -0.00001 0.00002 -0.00075
|
|
64 4PZ -0.00001 0.00001 0.00003 0.00002 -0.00071
|
|
65 5PX -0.00001 0.00010 0.00008 0.00003 -0.00020
|
|
66 5PY -0.00001 -0.00003 -0.00003 0.00004 -0.00265
|
|
67 5PZ -0.00001 0.00000 0.00006 0.00003 -0.00202
|
|
68 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
69 6D+1 0.00000 0.00001 0.00001 0.00001 -0.00033
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00001 -0.00031
|
|
71 6D+2 0.00000 0.00002 0.00001 0.00000 0.00013
|
|
72 6D-2 0.00000 0.00001 0.00000 0.00001 -0.00037
|
|
46 47 48 49 50
|
|
46 2S 0.08161
|
|
47 3S 0.02857 0.01051
|
|
48 4PX -0.00433 -0.00144 0.00026
|
|
49 4PY 0.00250 0.00083 -0.00013 0.00011
|
|
50 4PZ 0.00241 0.00079 -0.00011 0.00007 0.00013
|
|
51 5PX -0.00708 -0.00248 0.00039 -0.00018 -0.00023
|
|
52 5PY 0.00408 0.00143 -0.00018 0.00019 0.00013
|
|
53 5PZ 0.00291 0.00100 -0.00009 0.00005 0.00025
|
|
54 6D 0 -0.00066 -0.00024 0.00004 -0.00002 0.00000
|
|
55 6D+1 -0.00122 -0.00043 0.00006 -0.00003 -0.00005
|
|
56 6D-1 0.00070 0.00025 -0.00003 0.00002 0.00003
|
|
57 6D+2 0.00075 0.00027 -0.00004 0.00001 0.00002
|
|
58 6D-2 -0.00130 -0.00046 0.00007 -0.00004 -0.00004
|
|
59 4 H 1S -0.01266 -0.00655 -0.00028 -0.00075 -0.00071
|
|
60 2S -0.02687 -0.01177 0.00015 -0.00157 -0.00119
|
|
61 3S -0.01177 -0.00449 0.00023 -0.00068 -0.00055
|
|
62 4PX -0.00015 -0.00023 -0.00007 -0.00004 -0.00004
|
|
63 4PY -0.00157 -0.00068 0.00004 -0.00005 -0.00007
|
|
64 4PZ -0.00119 -0.00055 0.00004 -0.00007 0.00001
|
|
65 5PX -0.00076 -0.00044 -0.00006 -0.00012 -0.00003
|
|
66 5PY -0.00459 -0.00180 0.00018 -0.00014 -0.00016
|
|
67 5PZ -0.00277 -0.00111 0.00015 -0.00016 0.00006
|
|
68 6D 0 0.00011 0.00004 0.00001 0.00001 0.00002
|
|
69 6D+1 -0.00054 -0.00023 0.00002 -0.00004 0.00000
|
|
70 6D-1 -0.00051 -0.00020 0.00002 -0.00002 -0.00001
|
|
71 6D+2 0.00016 0.00005 -0.00002 -0.00001 0.00000
|
|
72 6D-2 -0.00069 -0.00028 0.00002 -0.00003 -0.00003
|
|
51 52 53 54 55
|
|
51 5PX 0.00068
|
|
52 5PY -0.00026 0.00039
|
|
53 5PZ -0.00031 0.00018 0.00058
|
|
54 6D 0 0.00005 -0.00003 0.00002 0.00001
|
|
55 6D+1 0.00011 -0.00006 -0.00010 0.00001 0.00002
|
|
56 6D-1 -0.00006 0.00005 0.00006 0.00000 -0.00001
|
|
57 6D+2 -0.00008 0.00001 0.00002 -0.00001 -0.00001
|
|
58 6D-2 0.00010 -0.00008 -0.00004 0.00001 0.00002
|
|
59 4 H 1S 0.00020 -0.00265 -0.00202 0.00001 0.00033
|
|
60 2S 0.00076 -0.00459 -0.00277 0.00011 0.00054
|
|
61 3S 0.00044 -0.00180 -0.00111 0.00004 0.00023
|
|
62 4PX -0.00006 -0.00018 -0.00015 -0.00001 0.00002
|
|
63 4PY 0.00012 -0.00014 -0.00016 0.00001 0.00004
|
|
64 4PZ 0.00003 -0.00016 0.00006 0.00002 0.00000
|
|
65 5PX -0.00011 -0.00037 -0.00010 0.00000 0.00001
|
|
66 5PY 0.00037 -0.00031 -0.00028 0.00003 0.00008
|
|
67 5PZ 0.00010 -0.00028 0.00028 0.00006 0.00000
|
|
68 6D 0 0.00000 0.00003 0.00006 0.00000 -0.00001
|
|
69 6D+1 0.00001 -0.00008 0.00000 0.00001 0.00000
|
|
70 6D-1 0.00003 -0.00005 -0.00001 0.00001 0.00001
|
|
71 6D+2 -0.00004 -0.00003 -0.00001 0.00000 0.00000
|
|
72 6D-2 0.00004 -0.00008 -0.00006 0.00000 0.00001
|
|
56 57 58 59 60
|
|
56 6D-1 0.00001
|
|
57 6D+2 0.00001 0.00001
|
|
58 6D-2 -0.00001 -0.00001 0.00002
|
|
59 4 H 1S -0.00031 0.00013 0.00037 0.03671
|
|
60 2S -0.00051 0.00016 0.00069 0.05371 0.08161
|
|
61 3S -0.00020 0.00005 0.00028 0.01814 0.02857
|
|
62 4PX -0.00002 0.00002 0.00002 0.00302 0.00433
|
|
63 4PY -0.00002 -0.00001 0.00003 0.00175 0.00250
|
|
64 4PZ -0.00001 0.00000 0.00003 0.00149 0.00241
|
|
65 5PX -0.00003 0.00004 0.00004 0.00460 0.00708
|
|
66 5PY -0.00005 -0.00003 0.00008 0.00265 0.00408
|
|
67 5PZ -0.00001 -0.00001 0.00006 0.00146 0.00291
|
|
68 6D 0 0.00001 0.00000 0.00000 -0.00046 -0.00066
|
|
69 6D+1 -0.00001 0.00000 0.00001 0.00074 0.00122
|
|
70 6D-1 -0.00001 0.00000 0.00001 0.00043 0.00070
|
|
71 6D+2 0.00000 0.00001 0.00000 0.00049 0.00075
|
|
72 6D-2 -0.00001 0.00000 0.00001 0.00085 0.00130
|
|
61 62 63 64 65
|
|
61 3S 0.01051
|
|
62 4PX 0.00144 0.00026
|
|
63 4PY 0.00083 0.00013 0.00011
|
|
64 4PZ 0.00079 0.00011 0.00007 0.00013
|
|
65 5PX 0.00248 0.00039 0.00018 0.00023 0.00068
|
|
66 5PY 0.00143 0.00018 0.00019 0.00013 0.00026
|
|
67 5PZ 0.00100 0.00009 0.00005 0.00025 0.00031
|
|
68 6D 0 -0.00024 -0.00004 -0.00002 0.00000 -0.00005
|
|
69 6D+1 0.00043 0.00006 0.00003 0.00005 0.00011
|
|
70 6D-1 0.00025 0.00003 0.00002 0.00003 0.00006
|
|
71 6D+2 0.00027 0.00004 0.00001 0.00002 0.00008
|
|
72 6D-2 0.00046 0.00007 0.00004 0.00004 0.00010
|
|
66 67 68 69 70
|
|
66 5PY 0.00039
|
|
67 5PZ 0.00018 0.00058
|
|
68 6D 0 -0.00003 0.00002 0.00001
|
|
69 6D+1 0.00006 0.00010 -0.00001 0.00002
|
|
70 6D-1 0.00005 0.00006 0.00000 0.00001 0.00001
|
|
71 6D+2 0.00001 0.00002 -0.00001 0.00001 0.00001
|
|
72 6D-2 0.00008 0.00004 -0.00001 0.00002 0.00001
|
|
71 72
|
|
71 6D+2 0.00001
|
|
72 6D-2 0.00001 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99497
|
|
2 2S -0.10237 0.23081
|
|
3 3S 0.01755 0.05792 0.01656
|
|
4 4S -0.05345 0.13516 0.03491 0.08865
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06402
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01249 0.02955 0.00956 0.04617 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07655
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01074 0.03404 0.01147 0.05723 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03841
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.02145 0.05730 0.01716 0.06910 0.00000
|
|
14 8D 0 0.00076 -0.00216 -0.00057 -0.00154 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00304
|
|
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 -0.00232
|
|
19 9D 0 0.00196 -0.00480 -0.00132 -0.00425 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00479
|
|
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 -0.00206
|
|
24 10F 0 -0.00031 0.00093 0.00020 0.00007 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00042
|
|
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 -0.00005
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00043 -0.00166 -0.00042 -0.00083 0.00000
|
|
31 2 H 1S -0.01325 0.03196 0.00755 0.01171 0.00000
|
|
32 2S -0.01241 0.03063 0.00722 0.01092 0.00000
|
|
33 3S -0.00046 0.00039 -0.00008 -0.00197 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00140
|
|
35 4PY 0.00157 -0.00342 -0.00079 -0.00118 0.00000
|
|
36 4PZ -0.00117 0.00267 0.00071 0.00203 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00390
|
|
38 5PY 0.00107 -0.00334 -0.00083 -0.00154 0.00000
|
|
39 5PZ -0.00125 0.00333 0.00098 0.00373 0.00000
|
|
40 6D 0 -0.00004 0.00018 0.00006 0.00034 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
42 6D-1 0.00056 -0.00071 -0.00018 -0.00056 0.00000
|
|
43 6D+2 0.00037 -0.00037 -0.00007 -0.00007 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00053
|
|
45 3 H 1S -0.01325 0.03196 0.00755 0.01171 0.03605
|
|
46 2S -0.01241 0.03063 0.00722 0.01092 0.05893
|
|
47 3S -0.00046 0.00039 -0.00008 -0.00197 0.02191
|
|
48 4PX 0.00136 -0.00296 -0.00069 -0.00103 -0.00243
|
|
49 4PY -0.00079 0.00171 0.00040 0.00059 0.00221
|
|
50 4PZ -0.00117 0.00267 0.00071 0.00203 0.00196
|
|
51 5PX 0.00093 -0.00289 -0.00071 -0.00133 -0.00426
|
|
52 5PY -0.00054 0.00167 0.00041 0.00077 0.00471
|
|
53 5PZ -0.00125 0.00333 0.00098 0.00373 0.00309
|
|
54 6D 0 -0.00004 0.00018 0.00006 0.00034 -0.00042
|
|
55 6D+1 0.00048 -0.00062 -0.00015 -0.00049 -0.00096
|
|
56 6D-1 -0.00028 0.00036 0.00009 0.00028 0.00066
|
|
57 6D+2 -0.00019 0.00019 0.00004 0.00004 0.00032
|
|
58 6D-2 0.00032 -0.00032 -0.00006 -0.00006 -0.00109
|
|
59 4 H 1S -0.01325 0.03196 0.00755 0.01171 -0.03605
|
|
60 2S -0.01241 0.03063 0.00722 0.01092 -0.05893
|
|
61 3S -0.00046 0.00039 -0.00008 -0.00197 -0.02191
|
|
62 4PX -0.00136 0.00296 0.00069 0.00103 -0.00243
|
|
63 4PY -0.00079 0.00171 0.00040 0.00059 -0.00221
|
|
64 4PZ -0.00117 0.00267 0.00071 0.00203 -0.00196
|
|
65 5PX -0.00093 0.00289 0.00071 0.00133 -0.00426
|
|
66 5PY -0.00054 0.00167 0.00041 0.00077 -0.00471
|
|
67 5PZ -0.00125 0.00333 0.00098 0.00373 -0.00309
|
|
68 6D 0 -0.00004 0.00018 0.00006 0.00034 0.00042
|
|
69 6D+1 -0.00048 0.00062 0.00015 0.00049 -0.00096
|
|
70 6D-1 -0.00028 0.00036 0.00009 0.00028 -0.00066
|
|
71 6D+2 -0.00019 0.00019 0.00004 0.00004 -0.00032
|
|
72 6D-2 -0.00032 0.00032 0.00006 0.00006 -0.00109
|
|
6 7 8 9 10
|
|
6 5PY 0.06402
|
|
7 5PZ 0.00000 0.09192
|
|
8 6PX 0.00000 0.00000 0.09153
|
|
9 6PY 0.07655 0.00000 0.00000 0.09153
|
|
10 6PZ 0.00000 0.11817 0.00000 0.00000 0.15201
|
|
11 7PX 0.00000 0.00000 0.04593 0.00000 0.00000
|
|
12 7PY 0.03841 0.00000 0.00000 0.04593 0.00000
|
|
13 7PZ 0.00000 0.11580 0.00000 0.00000 0.14853
|
|
14 8D 0 0.00000 -0.00112 0.00000 0.00000 -0.00141
|
|
15 8D+1 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
16 8D-1 -0.00304 0.00000 0.00000 -0.00364 0.00000
|
|
17 8D+2 -0.00232 0.00000 0.00000 -0.00278 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00278 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00499 0.00000 0.00000 -0.00636
|
|
20 9D+1 0.00000 0.00000 -0.00573 0.00000 0.00000
|
|
21 9D-1 -0.00479 0.00000 0.00000 -0.00573 0.00000
|
|
22 9D+2 -0.00206 0.00000 0.00000 -0.00246 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.00133 0.00000 0.00000 -0.00173
|
|
25 10F+1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
26 10F-1 -0.00042 0.00000 0.00000 -0.00050 0.00000
|
|
27 10F+2 -0.00005 0.00000 0.00000 -0.00006 0.00000
|
|
28 10F-2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00021 0.00000 0.00000 0.00031
|
|
31 2 H 1S 0.04163 -0.01734 0.00000 0.04978 -0.02296
|
|
32 2S 0.06804 -0.01754 0.00000 0.08136 -0.02319
|
|
33 3S 0.02530 -0.00664 0.00000 0.03026 -0.00858
|
|
34 4PX 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
35 4PY -0.00371 0.00205 0.00000 -0.00444 0.00271
|
|
36 4PZ 0.00226 0.00176 0.00000 0.00270 0.00223
|
|
37 5PX 0.00000 0.00000 0.00467 0.00000 0.00000
|
|
38 5PY -0.00698 0.00084 0.00000 -0.00835 0.00114
|
|
39 5PZ 0.00357 0.00586 0.00000 0.00427 0.00750
|
|
40 6D 0 -0.00048 0.00073 0.00000 -0.00057 0.00094
|
|
41 6D+1 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
42 6D-1 -0.00134 -0.00053 0.00000 -0.00160 -0.00068
|
|
43 6D+2 -0.00127 0.00039 0.00000 -0.00152 0.00051
|
|
44 6D-2 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
45 3 H 1S -0.02082 -0.01734 0.04311 -0.02489 -0.02296
|
|
46 2S -0.03402 -0.01754 0.07046 -0.04068 -0.02319
|
|
47 3S -0.01265 -0.00664 0.02620 -0.01513 -0.00858
|
|
48 4PX 0.00221 0.00178 -0.00291 0.00265 0.00235
|
|
49 4PY 0.00012 -0.00103 0.00265 0.00015 -0.00136
|
|
50 4PZ -0.00113 0.00176 0.00234 -0.00135 0.00223
|
|
51 5PX 0.00471 0.00073 -0.00509 0.00563 0.00099
|
|
52 5PY 0.00118 -0.00042 0.00563 0.00141 -0.00057
|
|
53 5PZ -0.00178 0.00586 0.00369 -0.00213 0.00750
|
|
54 6D 0 0.00024 0.00073 -0.00050 0.00029 0.00094
|
|
55 6D+1 0.00066 -0.00046 -0.00114 0.00079 -0.00059
|
|
56 6D-1 -0.00020 0.00027 0.00079 -0.00024 0.00034
|
|
57 6D+2 -0.00071 -0.00019 0.00039 -0.00085 -0.00025
|
|
58 6D-2 0.00032 0.00034 -0.00130 0.00039 0.00044
|
|
59 4 H 1S -0.02082 -0.01734 -0.04311 -0.02489 -0.02296
|
|
60 2S -0.03402 -0.01754 -0.07046 -0.04068 -0.02319
|
|
61 3S -0.01265 -0.00664 -0.02620 -0.01513 -0.00858
|
|
62 4PX -0.00221 -0.00178 -0.00291 -0.00265 -0.00235
|
|
63 4PY 0.00012 -0.00103 -0.00265 0.00015 -0.00136
|
|
64 4PZ -0.00113 0.00176 -0.00234 -0.00135 0.00223
|
|
65 5PX -0.00471 -0.00073 -0.00509 -0.00563 -0.00099
|
|
66 5PY 0.00118 -0.00042 -0.00563 0.00141 -0.00057
|
|
67 5PZ -0.00178 0.00586 -0.00369 -0.00213 0.00750
|
|
68 6D 0 0.00024 0.00073 0.00050 0.00029 0.00094
|
|
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72 6D-2 -0.00007 -0.00021 -0.00010 -0.00002 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00013
|
|
37 5PX 0.00000 0.00024
|
|
38 5PY -0.00026 0.00000 0.00083
|
|
39 5PZ 0.00025 0.00000 -0.00036 0.00058
|
|
40 6D 0 0.00000 0.00000 0.00006 0.00002 0.00001
|
|
41 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.00006 0.00000 0.00015 -0.00011 0.00001
|
|
43 6D+2 -0.00004 0.00000 0.00015 -0.00005 0.00001
|
|
44 6D-2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.00071 0.00220 0.00150 -0.00202 0.00001
|
|
46 2S -0.00119 0.00359 0.00296 -0.00277 0.00011
|
|
47 3S -0.00055 0.00134 0.00128 -0.00111 0.00004
|
|
48 4PX 0.00008 -0.00015 -0.00017 0.00021 0.00000
|
|
49 4PY 0.00000 0.00013 -0.00006 -0.00005 -0.00001
|
|
50 4PZ 0.00001 0.00012 0.00010 0.00006 0.00002
|
|
51 5PX 0.00015 -0.00026 -0.00046 0.00029 -0.00003
|
|
52 5PY 0.00005 0.00029 -0.00016 0.00005 -0.00001
|
|
53 5PZ 0.00006 0.00019 0.00022 0.00028 0.00006
|
|
54 6D 0 0.00002 -0.00003 -0.00002 0.00006 0.00000
|
|
55 6D+1 0.00001 -0.00006 -0.00007 0.00000 -0.00001
|
|
56 6D-1 0.00000 0.00004 0.00002 0.00001 0.00000
|
|
57 6D+2 -0.00003 0.00002 0.00007 -0.00005 0.00000
|
|
58 6D-2 0.00001 -0.00007 -0.00003 0.00004 0.00000
|
|
59 4 H 1S -0.00071 -0.00220 0.00150 -0.00202 0.00001
|
|
60 2S -0.00119 -0.00359 0.00296 -0.00277 0.00011
|
|
61 3S -0.00055 -0.00134 0.00128 -0.00111 0.00004
|
|
62 4PX -0.00008 -0.00015 0.00017 -0.00021 0.00000
|
|
63 4PY 0.00000 -0.00013 -0.00006 -0.00005 -0.00001
|
|
64 4PZ 0.00001 -0.00012 0.00010 0.00006 0.00002
|
|
65 5PX -0.00015 -0.00026 0.00046 -0.00029 0.00003
|
|
66 5PY 0.00005 -0.00029 -0.00016 0.00005 -0.00001
|
|
67 5PZ 0.00006 -0.00019 0.00022 0.00028 0.00006
|
|
68 6D 0 0.00002 0.00003 -0.00002 0.00006 0.00000
|
|
69 6D+1 -0.00001 -0.00006 0.00007 0.00000 0.00001
|
|
70 6D-1 0.00000 -0.00004 0.00002 0.00001 0.00000
|
|
71 6D+2 -0.00003 -0.00002 0.00007 -0.00005 0.00000
|
|
72 6D-2 -0.00001 -0.00007 0.00003 -0.00004 0.00000
|
|
41 42 43 44 45
|
|
41 6D+1 0.00000
|
|
42 6D-1 0.00000 0.00003
|
|
43 6D+2 0.00000 0.00003 0.00003
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00010 0.00044 0.00026 -0.00030 0.03671
|
|
46 2S 0.00017 0.00072 0.00052 -0.00048 0.05371
|
|
47 3S 0.00006 0.00030 0.00022 -0.00018 0.01814
|
|
48 4PX -0.00001 -0.00005 -0.00003 0.00002 -0.00302
|
|
49 4PY 0.00001 0.00000 -0.00001 -0.00002 0.00175
|
|
50 4PZ 0.00001 0.00001 0.00003 -0.00002 0.00149
|
|
51 5PX -0.00001 -0.00010 -0.00008 0.00003 -0.00460
|
|
52 5PY 0.00001 -0.00003 -0.00003 -0.00004 0.00265
|
|
53 5PZ 0.00001 0.00000 0.00006 -0.00003 0.00146
|
|
54 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00046
|
|
55 6D+1 0.00000 -0.00001 -0.00001 0.00001 -0.00074
|
|
56 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00043
|
|
57 6D+2 0.00000 0.00002 0.00001 0.00000 0.00049
|
|
58 6D-2 0.00000 -0.00001 0.00000 0.00001 -0.00085
|
|
59 4 H 1S -0.00010 0.00044 0.00026 0.00030 -0.00390
|
|
60 2S -0.00017 0.00072 0.00052 0.00048 -0.01266
|
|
61 3S -0.00006 0.00030 0.00022 0.00018 -0.00655
|
|
62 4PX -0.00001 0.00005 0.00003 0.00002 0.00028
|
|
63 4PY -0.00001 0.00000 -0.00001 0.00002 -0.00075
|
|
64 4PZ -0.00001 0.00001 0.00003 0.00002 -0.00071
|
|
65 5PX -0.00001 0.00010 0.00008 0.00003 -0.00020
|
|
66 5PY -0.00001 -0.00003 -0.00003 0.00004 -0.00265
|
|
67 5PZ -0.00001 0.00000 0.00006 0.00003 -0.00202
|
|
68 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
69 6D+1 0.00000 0.00001 0.00001 0.00001 -0.00033
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00001 -0.00031
|
|
71 6D+2 0.00000 0.00002 0.00001 0.00000 0.00013
|
|
72 6D-2 0.00000 0.00001 0.00000 0.00001 -0.00037
|
|
46 47 48 49 50
|
|
46 2S 0.08161
|
|
47 3S 0.02857 0.01051
|
|
48 4PX -0.00433 -0.00144 0.00026
|
|
49 4PY 0.00250 0.00083 -0.00013 0.00011
|
|
50 4PZ 0.00241 0.00079 -0.00011 0.00007 0.00013
|
|
51 5PX -0.00708 -0.00248 0.00039 -0.00018 -0.00023
|
|
52 5PY 0.00408 0.00143 -0.00018 0.00019 0.00013
|
|
53 5PZ 0.00291 0.00100 -0.00009 0.00005 0.00025
|
|
54 6D 0 -0.00066 -0.00024 0.00004 -0.00002 0.00000
|
|
55 6D+1 -0.00122 -0.00043 0.00006 -0.00003 -0.00005
|
|
56 6D-1 0.00070 0.00025 -0.00003 0.00002 0.00003
|
|
57 6D+2 0.00075 0.00027 -0.00004 0.00001 0.00002
|
|
58 6D-2 -0.00130 -0.00046 0.00007 -0.00004 -0.00004
|
|
59 4 H 1S -0.01266 -0.00655 -0.00028 -0.00075 -0.00071
|
|
60 2S -0.02687 -0.01177 0.00015 -0.00157 -0.00119
|
|
61 3S -0.01177 -0.00449 0.00023 -0.00068 -0.00055
|
|
62 4PX -0.00015 -0.00023 -0.00007 -0.00004 -0.00004
|
|
63 4PY -0.00157 -0.00068 0.00004 -0.00005 -0.00007
|
|
64 4PZ -0.00119 -0.00055 0.00004 -0.00007 0.00001
|
|
65 5PX -0.00076 -0.00044 -0.00006 -0.00012 -0.00003
|
|
66 5PY -0.00459 -0.00180 0.00018 -0.00014 -0.00016
|
|
67 5PZ -0.00277 -0.00111 0.00015 -0.00016 0.00006
|
|
68 6D 0 0.00011 0.00004 0.00001 0.00001 0.00002
|
|
69 6D+1 -0.00054 -0.00023 0.00002 -0.00004 0.00000
|
|
70 6D-1 -0.00051 -0.00020 0.00002 -0.00002 -0.00001
|
|
71 6D+2 0.00016 0.00005 -0.00002 -0.00001 0.00000
|
|
72 6D-2 -0.00069 -0.00028 0.00002 -0.00003 -0.00003
|
|
51 52 53 54 55
|
|
51 5PX 0.00068
|
|
52 5PY -0.00026 0.00039
|
|
53 5PZ -0.00031 0.00018 0.00058
|
|
54 6D 0 0.00005 -0.00003 0.00002 0.00001
|
|
55 6D+1 0.00011 -0.00006 -0.00010 0.00001 0.00002
|
|
56 6D-1 -0.00006 0.00005 0.00006 0.00000 -0.00001
|
|
57 6D+2 -0.00008 0.00001 0.00002 -0.00001 -0.00001
|
|
58 6D-2 0.00010 -0.00008 -0.00004 0.00001 0.00002
|
|
59 4 H 1S 0.00020 -0.00265 -0.00202 0.00001 0.00033
|
|
60 2S 0.00076 -0.00459 -0.00277 0.00011 0.00054
|
|
61 3S 0.00044 -0.00180 -0.00111 0.00004 0.00023
|
|
62 4PX -0.00006 -0.00018 -0.00015 -0.00001 0.00002
|
|
63 4PY 0.00012 -0.00014 -0.00016 0.00001 0.00004
|
|
64 4PZ 0.00003 -0.00016 0.00006 0.00002 0.00000
|
|
65 5PX -0.00011 -0.00037 -0.00010 0.00000 0.00001
|
|
66 5PY 0.00037 -0.00031 -0.00028 0.00003 0.00008
|
|
67 5PZ 0.00010 -0.00028 0.00028 0.00006 0.00000
|
|
68 6D 0 0.00000 0.00003 0.00006 0.00000 -0.00001
|
|
69 6D+1 0.00001 -0.00008 0.00000 0.00001 0.00000
|
|
70 6D-1 0.00003 -0.00005 -0.00001 0.00001 0.00001
|
|
71 6D+2 -0.00004 -0.00003 -0.00001 0.00000 0.00000
|
|
72 6D-2 0.00004 -0.00008 -0.00006 0.00000 0.00001
|
|
56 57 58 59 60
|
|
56 6D-1 0.00001
|
|
57 6D+2 0.00001 0.00001
|
|
58 6D-2 -0.00001 -0.00001 0.00002
|
|
59 4 H 1S -0.00031 0.00013 0.00037 0.03671
|
|
60 2S -0.00051 0.00016 0.00069 0.05371 0.08161
|
|
61 3S -0.00020 0.00005 0.00028 0.01814 0.02857
|
|
62 4PX -0.00002 0.00002 0.00002 0.00302 0.00433
|
|
63 4PY -0.00002 -0.00001 0.00003 0.00175 0.00250
|
|
64 4PZ -0.00001 0.00000 0.00003 0.00149 0.00241
|
|
65 5PX -0.00003 0.00004 0.00004 0.00460 0.00708
|
|
66 5PY -0.00005 -0.00003 0.00008 0.00265 0.00408
|
|
67 5PZ -0.00001 -0.00001 0.00006 0.00146 0.00291
|
|
68 6D 0 0.00001 0.00000 0.00000 -0.00046 -0.00066
|
|
69 6D+1 -0.00001 0.00000 0.00001 0.00074 0.00122
|
|
70 6D-1 -0.00001 0.00000 0.00001 0.00043 0.00070
|
|
71 6D+2 0.00000 0.00001 0.00000 0.00049 0.00075
|
|
72 6D-2 -0.00001 0.00000 0.00001 0.00085 0.00130
|
|
61 62 63 64 65
|
|
61 3S 0.01051
|
|
62 4PX 0.00144 0.00026
|
|
63 4PY 0.00083 0.00013 0.00011
|
|
64 4PZ 0.00079 0.00011 0.00007 0.00013
|
|
65 5PX 0.00248 0.00039 0.00018 0.00023 0.00068
|
|
66 5PY 0.00143 0.00018 0.00019 0.00013 0.00026
|
|
67 5PZ 0.00100 0.00009 0.00005 0.00025 0.00031
|
|
68 6D 0 -0.00024 -0.00004 -0.00002 0.00000 -0.00005
|
|
69 6D+1 0.00043 0.00006 0.00003 0.00005 0.00011
|
|
70 6D-1 0.00025 0.00003 0.00002 0.00003 0.00006
|
|
71 6D+2 0.00027 0.00004 0.00001 0.00002 0.00008
|
|
72 6D-2 0.00046 0.00007 0.00004 0.00004 0.00010
|
|
66 67 68 69 70
|
|
66 5PY 0.00039
|
|
67 5PZ 0.00018 0.00058
|
|
68 6D 0 -0.00003 0.00002 0.00001
|
|
69 6D+1 0.00006 0.00010 -0.00001 0.00002
|
|
70 6D-1 0.00005 0.00006 0.00000 0.00001 0.00001
|
|
71 6D+2 0.00001 0.00002 -0.00001 0.00001 0.00001
|
|
72 6D-2 0.00008 0.00004 -0.00001 0.00002 0.00001
|
|
71 72
|
|
71 6D+2 0.00001
|
|
72 6D-2 0.00001 0.00002
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.98994
|
|
2 2S -0.02101 0.46161
|
|
3 3S 0.01840 0.08786 0.03311
|
|
4 4S -0.01575 0.22484 0.03686 0.17729
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12803
|
|
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 0.09331
|
|
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 0.01669
|
|
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 H 1S -0.00029 0.01474 0.00139 0.00685 0.00000
|
|
32 2S -0.00176 0.02890 0.00397 0.01333 0.00000
|
|
33 3S -0.00006 0.00037 -0.00004 -0.00292 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
35 4PY -0.00008 0.00164 0.00026 0.00031 0.00000
|
|
36 4PZ -0.00003 0.00055 0.00010 0.00023 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
38 5PY -0.00029 0.00362 0.00072 0.00122 0.00000
|
|
39 5PZ -0.00015 0.00155 0.00037 0.00127 0.00000
|
|
40 6D 0 0.00000 -0.00002 -0.00001 -0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
42 6D-1 -0.00008 0.00020 0.00007 0.00004 0.00000
|
|
43 6D+2 -0.00006 0.00012 0.00003 0.00001 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
45 3 H 1S -0.00029 0.01474 0.00139 0.00685 0.00652
|
|
46 2S -0.00176 0.02890 0.00397 0.01333 0.01481
|
|
47 3S -0.00006 0.00037 -0.00004 -0.00292 0.00186
|
|
48 4PX -0.00006 0.00123 0.00020 0.00023 0.00062
|
|
49 4PY -0.00002 0.00041 0.00007 0.00008 0.00045
|
|
50 4PZ -0.00003 0.00055 0.00010 0.00023 0.00034
|
|
51 5PX -0.00022 0.00271 0.00054 0.00091 0.00061
|
|
52 5PY -0.00007 0.00090 0.00018 0.00030 0.00116
|
|
53 5PZ -0.00015 0.00155 0.00037 0.00127 0.00065
|
|
54 6D 0 0.00000 -0.00002 -0.00001 -0.00001 0.00002
|
|
55 6D+1 -0.00006 0.00015 0.00005 0.00003 0.00029
|
|
56 6D-1 -0.00002 0.00005 0.00002 0.00001 0.00017
|
|
57 6D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
|
|
58 6D-2 -0.00004 0.00009 0.00003 0.00001 0.00038
|
|
59 4 H 1S -0.00029 0.01474 0.00139 0.00685 0.00652
|
|
60 2S -0.00176 0.02890 0.00397 0.01333 0.01481
|
|
61 3S -0.00006 0.00037 -0.00004 -0.00292 0.00186
|
|
62 4PX -0.00006 0.00123 0.00020 0.00023 0.00062
|
|
63 4PY -0.00002 0.00041 0.00007 0.00008 0.00045
|
|
64 4PZ -0.00003 0.00055 0.00010 0.00023 0.00034
|
|
65 5PX -0.00022 0.00271 0.00054 0.00091 0.00061
|
|
66 5PY -0.00007 0.00090 0.00018 0.00030 0.00116
|
|
67 5PZ -0.00015 0.00155 0.00037 0.00127 0.00065
|
|
68 6D 0 0.00000 -0.00002 -0.00001 -0.00001 0.00002
|
|
69 6D+1 -0.00006 0.00015 0.00005 0.00003 0.00029
|
|
70 6D-1 -0.00002 0.00005 0.00002 0.00001 0.00017
|
|
71 6D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
|
|
72 6D-2 -0.00004 0.00009 0.00003 0.00001 0.00038
|
|
6 7 8 9 10
|
|
6 5PY 0.12803
|
|
7 5PZ 0.00000 0.18383
|
|
8 6PX 0.00000 0.00000 0.18307
|
|
9 6PY 0.09331 0.00000 0.00000 0.18307
|
|
10 6PZ 0.00000 0.14404 0.00000 0.00000 0.30401
|
|
11 7PX 0.00000 0.00000 0.06131 0.00000 0.00000
|
|
12 7PY 0.01669 0.00000 0.00000 0.06131 0.00000
|
|
13 7PZ 0.00000 0.05031 0.00000 0.00000 0.19824
|
|
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 H 1S 0.00869 0.00156 0.00000 0.03751 0.00744
|
|
32 2S 0.01974 0.00219 0.00000 0.07037 0.00862
|
|
33 3S 0.00248 0.00028 0.00000 0.01117 0.00136
|
|
34 4PX 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
35 4PY 0.00138 0.00041 0.00000 0.00233 0.00102
|
|
36 4PZ 0.00045 0.00001 0.00000 0.00102 0.00043
|
|
37 5PX 0.00000 0.00000 0.00386 0.00000 0.00000
|
|
38 5PY 0.00198 0.00021 0.00000 0.00293 0.00058
|
|
39 5PZ 0.00087 0.00105 0.00000 0.00216 0.00457
|
|
40 6D 0 0.00003 0.00020 0.00000 -0.00005 0.00037
|
|
41 6D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
42 6D-1 0.00060 0.00004 0.00000 0.00050 0.00023
|
|
43 6D+2 0.00046 0.00011 0.00000 0.00012 0.00014
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66 5PY 0.00028 0.00093 0.00025 0.00002 0.00003
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00001 0.00006 0.00001 0.00000 0.00000
|
|
72 6D-2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00027
|
|
37 5PX 0.00000 0.00048
|
|
38 5PY 0.00000 0.00000 0.00166
|
|
39 5PZ 0.00031 0.00000 0.00000 0.00116
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00030 -0.00036 0.00000 0.00000
|
|
46 2S 0.00000 0.00119 -0.00169 0.00000 -0.00001
|
|
47 3S 0.00000 0.00037 -0.00061 0.00000 0.00000
|
|
48 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
49 4PY 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 -0.00001 -0.00023 0.00000 0.00000
|
|
52 5PY 0.00000 0.00015 0.00009 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
59 4 H 1S 0.00000 0.00030 -0.00036 0.00000 0.00000
|
|
60 2S 0.00000 0.00119 -0.00169 0.00000 -0.00001
|
|
61 3S 0.00000 0.00037 -0.00061 0.00000 0.00000
|
|
62 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
63 4PY 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 -0.00001 -0.00023 0.00000 0.00000
|
|
66 5PY 0.00000 0.00015 0.00009 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6D+1 0.00000
|
|
42 6D-1 0.00000 0.00006
|
|
43 6D+2 0.00000 0.00000 0.00006
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00001
|
|
45 3 H 1S 0.00000 0.00000 -0.00001 0.00001 0.07343
|
|
46 2S 0.00000 0.00000 -0.00004 0.00007 0.07587
|
|
47 3S 0.00000 0.00000 -0.00001 0.00001 0.01355
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S 0.00000 0.00000 -0.00001 0.00001 -0.00003
|
|
60 2S 0.00000 0.00000 -0.00004 0.00007 -0.00160
|
|
61 3S 0.00000 0.00000 -0.00001 0.00001 -0.00201
|
|
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00000 -0.00002 0.00000 -0.00006
|
|
66 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 2S 0.16322
|
|
47 3S 0.04508 0.02102
|
|
48 4PX 0.00000 0.00000 0.00052
|
|
49 4PY 0.00000 0.00000 0.00000 0.00021
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
51 5PX 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S -0.00160 -0.00201 0.00000 0.00000 0.00000
|
|
60 2S -0.01171 -0.00894 -0.00002 0.00000 0.00000
|
|
61 3S -0.00894 -0.00556 -0.00003 0.00000 0.00000
|
|
62 4PX -0.00002 -0.00003 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.00050 -0.00024 0.00002 0.00000 0.00000
|
|
66 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00136
|
|
52 5PY 0.00000 0.00077
|
|
53 5PZ 0.00000 0.00000 0.00116
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00002
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
60 2S -0.00050 0.00000 0.00000 -0.00001 0.00000
|
|
61 3S -0.00024 0.00000 0.00000 0.00000 0.00000
|
|
62 4PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
66 5PY 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6D-1 0.00002
|
|
57 6D+2 0.00000 0.00002
|
|
58 6D-2 0.00000 0.00000 0.00004
|
|
59 4 H 1S 0.00000 0.00001 0.00000 0.07343
|
|
60 2S 0.00000 0.00003 0.00000 0.07587 0.16322
|
|
61 3S 0.00000 0.00000 0.00000 0.01355 0.04508
|
|
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
66 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3S 0.02102
|
|
62 4PX 0.00000 0.00052
|
|
63 4PY 0.00000 0.00000 0.00021
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00027
|
|
65 5PX 0.00000 0.00048 0.00000 0.00000 0.00136
|
|
66 5PY 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 5PY 0.00077
|
|
67 5PZ 0.00000 0.00116
|
|
68 6D 0 0.00000 0.00000 0.00002
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00005
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72
|
|
71 6D+2 0.00002
|
|
72 6D-2 0.00000 0.00004
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96322 0.98161 0.98161 0.00000
|
|
2 2S 0.90836 0.45418 0.45418 0.00000
|
|
3 3S 0.19679 0.09840 0.09840 0.00000
|
|
4 4S 0.48424 0.24212 0.24212 0.00000
|
|
5 5PX 0.29521 0.14761 0.14761 0.00000
|
|
6 5PY 0.29521 0.14761 0.14761 0.00000
|
|
7 5PZ 0.39633 0.19817 0.19817 0.00000
|
|
8 6PX 0.53706 0.26853 0.26853 0.00000
|
|
9 6PY 0.53706 0.26853 0.26853 0.00000
|
|
10 6PZ 0.72055 0.36028 0.36028 0.00000
|
|
11 7PX 0.24655 0.12327 0.12327 0.00000
|
|
12 7PY 0.24655 0.12327 0.12327 0.00000
|
|
13 7PZ 0.62404 0.31202 0.31202 0.00000
|
|
14 8D 0 0.00027 0.00014 0.00014 0.00000
|
|
15 8D+1 0.00194 0.00097 0.00097 0.00000
|
|
16 8D-1 0.00194 0.00097 0.00097 0.00000
|
|
17 8D+2 0.00138 0.00069 0.00069 0.00000
|
|
18 8D-2 0.00138 0.00069 0.00069 0.00000
|
|
19 9D 0 0.00101 0.00050 0.00050 0.00000
|
|
20 9D+1 0.00724 0.00362 0.00362 0.00000
|
|
21 9D-1 0.00724 0.00362 0.00362 0.00000
|
|
22 9D+2 0.00304 0.00152 0.00152 0.00000
|
|
23 9D-2 0.00304 0.00152 0.00152 0.00000
|
|
24 10F 0 0.00055 0.00027 0.00027 0.00000
|
|
25 10F+1 0.00005 0.00003 0.00003 0.00000
|
|
26 10F-1 0.00005 0.00003 0.00003 0.00000
|
|
27 10F+2 -0.00002 -0.00001 -0.00001 0.00000
|
|
28 10F-2 -0.00002 -0.00001 -0.00001 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00047 0.00024 0.00024 0.00000
|
|
31 2 H 1S 0.26195 0.13097 0.13097 0.00000
|
|
32 2S 0.44519 0.22259 0.22259 0.00000
|
|
33 3S 0.07431 0.03715 0.03715 0.00000
|
|
34 4PX 0.00151 0.00075 0.00075 0.00000
|
|
35 4PY 0.00869 0.00434 0.00434 0.00000
|
|
36 4PZ 0.00430 0.00215 0.00215 0.00000
|
|
37 5PX 0.01204 0.00602 0.00602 0.00000
|
|
38 5PY 0.00672 0.00336 0.00336 0.00000
|
|
39 5PZ 0.02094 0.01047 0.01047 0.00000
|
|
40 6D 0 0.00061 0.00030 0.00030 0.00000
|
|
41 6D+1 0.00008 0.00004 0.00004 0.00000
|
|
42 6D-1 0.00180 0.00090 0.00090 0.00000
|
|
43 6D+2 0.00080 0.00040 0.00040 0.00000
|
|
44 6D-2 0.00083 0.00042 0.00042 0.00000
|
|
45 3 H 1S 0.26195 0.13097 0.13097 0.00000
|
|
46 2S 0.44519 0.22259 0.22259 0.00000
|
|
47 3S 0.07431 0.03715 0.03715 0.00000
|
|
48 4PX 0.00689 0.00345 0.00345 0.00000
|
|
49 4PY 0.00330 0.00165 0.00165 0.00000
|
|
50 4PZ 0.00430 0.00215 0.00215 0.00000
|
|
51 5PX 0.00805 0.00402 0.00402 0.00000
|
|
52 5PY 0.01071 0.00536 0.00536 0.00000
|
|
53 5PZ 0.02094 0.01047 0.01047 0.00000
|
|
54 6D 0 0.00061 0.00030 0.00030 0.00000
|
|
55 6D+1 0.00137 0.00069 0.00069 0.00000
|
|
56 6D-1 0.00051 0.00026 0.00026 0.00000
|
|
57 6D+2 0.00082 0.00041 0.00041 0.00000
|
|
58 6D-2 0.00081 0.00040 0.00040 0.00000
|
|
59 4 H 1S 0.26195 0.13097 0.13097 0.00000
|
|
60 2S 0.44519 0.22259 0.22259 0.00000
|
|
61 3S 0.07431 0.03715 0.03715 0.00000
|
|
62 4PX 0.00689 0.00345 0.00345 0.00000
|
|
63 4PY 0.00330 0.00165 0.00165 0.00000
|
|
64 4PZ 0.00430 0.00215 0.00215 0.00000
|
|
65 5PX 0.00805 0.00402 0.00402 0.00000
|
|
66 5PY 0.01071 0.00536 0.00536 0.00000
|
|
67 5PZ 0.02094 0.01047 0.01047 0.00000
|
|
68 6D 0 0.00061 0.00030 0.00030 0.00000
|
|
69 6D+1 0.00137 0.00069 0.00069 0.00000
|
|
70 6D-1 0.00051 0.00026 0.00026 0.00000
|
|
71 6D+2 0.00082 0.00041 0.00041 0.00000
|
|
72 6D-2 0.00081 0.00040 0.00040 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 N 6.297271 0.394480 0.394480 0.394480
|
|
2 H 0.394480 0.533145 -0.043930 -0.043930
|
|
3 H 0.394480 -0.043930 0.533145 -0.043930
|
|
4 H 0.394480 -0.043930 -0.043930 0.533145
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 N 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.480709 0.000000
|
|
2 H 0.160236 0.000000
|
|
3 H 0.160236 0.000000
|
|
4 H 0.160236 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 26.3660
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.7126 Tot= 1.7126
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.1688 YY= -6.1688 ZZ= -8.9138
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.9150 YY= 0.9150 ZZ= -1.8300
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.9068 ZZZ= -1.4730 XYY= 0.0000
|
|
XXY= -0.9068 XXZ= -0.9079 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.9079 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.6541 YYYY= -9.6541 ZZZZ= -10.5027 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3788 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.2180 XXZZ= -3.4170 YYZZ= -3.4170
|
|
XXYZ= 0.3788 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.190567219859D+01 E-N=-1.556978794112D+02 KE= 5.613863559789D+01
|
|
Symmetry A' KE= 5.354277125705D+01
|
|
Symmetry A" KE= 2.595864340842D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -15.536551 22.117942
|
|
2 (A1)--O -1.137265 1.778098
|
|
3 (E)--O -0.619856 1.297932
|
|
4 (E)--O -0.619856 1.297932
|
|
5 (A1)--O -0.429882 1.577413
|
|
6 (A1)--V 0.136354 0.457578
|
|
7 (E)--V 0.216759 0.493281
|
|
8 (E)--V 0.216759 0.493281
|
|
9 (E)--V 0.476247 0.777451
|
|
10 (E)--V 0.476247 0.777451
|
|
11 (A1)--V 0.594524 1.405765
|
|
12 (A1)--V 0.641412 1.368119
|
|
13 (E)--V 0.706118 1.335626
|
|
14 (E)--V 0.706118 1.335626
|
|
15 (E)--V 0.755304 1.322863
|
|
16 (E)--V 0.755304 1.322863
|
|
17 (A1)--V 0.783062 1.332640
|
|
18 (A2)--V 1.126784 1.293199
|
|
19 (A1)--V 1.137712 1.563101
|
|
20 (E)--V 1.214873 1.412532
|
|
21 (E)--V 1.214873 1.412532
|
|
22 (E)--V 1.441947 2.020767
|
|
23 (E)--V 1.441947 2.020767
|
|
24 (A1)--V 1.599409 2.378584
|
|
25 (E)--V 1.754885 2.402264
|
|
26 (E)--V 1.754885 2.402264
|
|
27 (E)--V 1.783844 2.154740
|
|
28 (E)--V 1.783844 2.154740
|
|
29 (A1)--V 1.887372 3.093776
|
|
30 (E)--V 2.605857 3.850323
|
|
31 (E)--V 2.605857 3.850323
|
|
32 (A1)--V 2.684808 3.831232
|
|
33 (A1)--V 3.316904 3.990836
|
|
34 (E)--V 3.470758 4.135513
|
|
35 (E)--V 3.470758 4.135513
|
|
36 (A2)--V 3.537367 3.981436
|
|
37 (A1)--V 3.548593 7.085644
|
|
38 (E)--V 3.551171 4.025684
|
|
39 (E)--V 3.551171 4.025684
|
|
40 (A2)--V 3.725458 4.227040
|
|
41 (E)--V 3.793039 4.347908
|
|
42 (E)--V 3.793039 4.347908
|
|
43 (E)--V 3.824188 5.978847
|
|
44 (E)--V 3.824188 5.978847
|
|
45 (E)--V 3.955985 4.442569
|
|
46 (E)--V 3.955985 4.442569
|
|
47 (A1)--V 3.981550 4.559441
|
|
48 (A1)--V 4.132209 4.747876
|
|
49 (E)--V 4.216553 5.094464
|
|
50 (E)--V 4.216553 5.094464
|
|
51 (E)--V 4.389740 5.010217
|
|
52 (E)--V 4.389740 5.010217
|
|
53 (E)--V 4.531186 5.295579
|
|
54 (E)--V 4.531186 5.295579
|
|
55 (A2)--V 4.603323 4.967161
|
|
56 (A1)--V 4.749629 7.146243
|
|
57 (A1)--V 5.040436 5.851558
|
|
58 (E)--V 5.263997 6.722791
|
|
59 (E)--V 5.263997 6.722791
|
|
60 (A1)--V 5.310669 7.535864
|
|
61 (E)--V 5.722558 7.355845
|
|
62 (E)--V 5.722558 7.355845
|
|
63 (A1)--V 5.883871 7.576111
|
|
64 (E)--V 6.184072 7.104968
|
|
65 (E)--V 6.184072 7.104968
|
|
66 (A1)--V 6.255071 7.315237
|
|
67 (A2)--V 6.279879 6.991950
|
|
68 (E)--V 6.351899 7.504319
|
|
69 (E)--V 6.351899 7.504319
|
|
70 (E)--V 7.260092 8.912402
|
|
71 (E)--V 7.260092 8.912402
|
|
72 (A1)--V 13.841559 32.574838
|
|
Total kinetic energy from orbitals= 5.613863559789D+01
|
|
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 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 04:24:23 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\H3N1\LOOS\27-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.01719433
|
|
,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433,
|
|
2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.21
|
|
73596\MP2=-56.4529152\MP3=-56.4641727\PUHF=-56.2173596\PMP2-0=-56.4529
|
|
152\MP4SDQ=-56.4656224\CCSD=-56.4654688\CCSD(T)=-56.4731759\RMSD=3.379
|
|
e-09\PG=C03V [C3(N1),3SGV(H1)]\\@
|
|
|
|
|
|
ON A CLEAR DISK YOU CAN SEEK FOREVER.
|
|
Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds.
|
|
File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 04:24:23 2019.
|