4674 lines
304 KiB
Plaintext
4674 lines
304 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=N2H4.inp
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Output=N2H4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7432.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7433.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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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 Fri Apr 5 16:08:56 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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N 1 AA
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H 1 AH4 2 H4AA
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H 1 AH5 2 H5AA 3 H4AH5 1
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H 2 AH4 1 H4AA 3 H4AAH7 0
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H 2 AH5 1 H5AA 5 H4AH5 1
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Variables:
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AA 1.43688
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AH4 1.01893
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AH5 1.01495
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H4AA 111.61362
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H5AA 106.79854
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H4AH5 106.6473
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H4AAH7 27.66512
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NAtoms= 6 NQM= 6 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 5 6
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IAtWgt= 14 14 1 1 1 1
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AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 2 2 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 16:08:56 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 7 0 0.000000 0.000000 1.436877
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3 1 0 0.947289 0.000000 -0.375319
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4 1 0 -0.428970 0.871819 -0.293328
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5 1 0 0.838991 0.439829 1.812196
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6 1 0 0.024859 -0.971321 1.730205
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 N 0.000000
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2 N 1.436877 0.000000
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3 H 1.018931 2.044849 0.000000
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4 H 1.014950 1.984362 1.631220 0.000000
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5 H 2.044849 1.018931 2.233920 2.495510 0.000000
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6 H 1.984362 1.014950 2.495510 2.774493 1.631220
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6
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6 H 0.000000
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Stoichiometry H4N2
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Framework group C2[X(H4N2)]
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Deg. of freedom 7
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Full point group C2 NOp 2
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Largest Abelian subgroup C2 NOp 2
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Largest concise Abelian subgroup C2 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 0.718439 -0.079081
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2 7 0 0.000000 -0.718439 -0.079081
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3 1 0 0.226483 1.093757 0.840735
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4 1 0 -0.949095 1.011767 -0.287171
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5 1 0 -0.226483 -1.093757 0.840735
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6 1 0 0.949095 -1.011767 -0.287171
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---------------------------------------------------------------------
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Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954
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Leave Link 202 at Fri Apr 5 16:08:56 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: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 78 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 1.357652065013 -0.149440791602
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602
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0.6124000000D-01 0.1000000000D+01
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Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602
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0.5611000000D-01 0.1000000000D+01
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Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602
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0.8170000000D+00 0.1000000000D+01
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Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602
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0.2300000000D+00 0.1000000000D+01
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Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.357652065013 -0.149440791602
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.357652065013 -0.149440791602
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.357652065013 -0.149440791602
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0.2248000000D+00 0.1000000000D+01
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Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.357652065013 -0.149440791602
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0.6124000000D-01 0.1000000000D+01
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Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.357652065013 -0.149440791602
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.357652065013 -0.149440791602
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0.2185000000D+00 0.1000000000D+01
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Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.357652065013 -0.149440791602
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0.5611000000D-01 0.1000000000D+01
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Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.357652065013 -0.149440791602
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0.8170000000D+00 0.1000000000D+01
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Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.357652065013 -0.149440791602
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0.2300000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 47 - 47 0.427990445146 2.066901491959 1.588759742658
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 20 S 1 bf 48 - 48 0.427990445146 2.066901491959 1.588759742658
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 49 - 49 0.427990445146 2.066901491959 1.588759742658
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 50 - 52 0.427990445146 2.066901491959 1.588759742658
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 53 - 55 0.427990445146 2.066901491959 1.588759742658
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 24 S 3 bf 56 - 56 -1.793529597451 1.911962076662 -0.542674201445
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H4 Shell 25 S 1 bf 57 - 57 -1.793529597451 1.911962076662 -0.542674201445
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 26 S 1 bf 58 - 58 -1.793529597451 1.911962076662 -0.542674201445
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 27 P 1 bf 59 - 61 -1.793529597451 1.911962076662 -0.542674201445
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 28 P 1 bf 62 - 64 -1.793529597451 1.911962076662 -0.542674201445
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0.1410000000D+00 0.1000000000D+01
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Atom H5 Shell 29 S 3 bf 65 - 65 -0.427990445146 -2.066901491959 1.588759742658
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H5 Shell 30 S 1 bf 66 - 66 -0.427990445146 -2.066901491959 1.588759742658
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 31 S 1 bf 67 - 67 -0.427990445146 -2.066901491959 1.588759742658
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0.2974000000D-01 0.1000000000D+01
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Atom H5 Shell 32 P 1 bf 68 - 70 -0.427990445146 -2.066901491959 1.588759742658
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 33 P 1 bf 71 - 73 -0.427990445146 -2.066901491959 1.588759742658
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0.1410000000D+00 0.1000000000D+01
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Atom H6 Shell 34 S 3 bf 74 - 74 1.793529597451 -1.911962076662 -0.542674201445
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H6 Shell 35 S 1 bf 75 - 75 1.793529597451 -1.911962076662 -0.542674201445
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0.1220000000D+00 0.1000000000D+01
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Atom H6 Shell 36 S 1 bf 76 - 76 1.793529597451 -1.911962076662 -0.542674201445
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0.2974000000D-01 0.1000000000D+01
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Atom H6 Shell 37 P 1 bf 77 - 79 1.793529597451 -1.911962076662 -0.542674201445
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0.7270000000D+00 0.1000000000D+01
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Atom H6 Shell 38 P 1 bf 80 - 82 1.793529597451 -1.911962076662 -0.542674201445
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0.1410000000D+00 0.1000000000D+01
|
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There are 43 symmetry adapted cartesian basis functions of A symmetry.
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There are 43 symmetry adapted cartesian basis functions of B symmetry.
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There are 41 symmetry adapted basis functions of A symmetry.
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There are 41 symmetry adapted basis functions of B symmetry.
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82 basis functions, 130 primitive gaussians, 86 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 41.4730057452 Hartrees.
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||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 16:08:56 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 82 RedAO= T EigKep= 2.65D-04 NBF= 41 41
|
||
|
NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 41 41
|
||
|
Leave Link 302 at Fri Apr 5 16:08:57 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 16:08:57 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -111.360464158553
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
|
||
|
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
|
||
|
(A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
|
||
|
(B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B)
|
||
|
(A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
|
||
|
(B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A)
|
||
|
(B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
|
||
|
(B)
|
||
|
The electronic state of the initial guess is 1-A.
|
||
|
Leave Link 401 at Fri Apr 5 16:08:57 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8741160.
|
||
|
IVT= 42026 IEndB= 42026 NGot= 33554432 MDV= 27710579
|
||
|
LenX= 27710579 LenY= 27702742
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -111.109295410010
|
||
|
DIIS: error= 2.92D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -111.109295410010 IErMin= 1 ErrMin= 2.92D-02
|
||
|
ErrMax= 2.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
|
||
|
IDIUse=3 WtCom= 7.08D-01 WtEn= 2.92D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.413 Goal= None Shift= 0.000
|
||
|
GapD= 0.413 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=4.58D-03 MaxDP=9.27D-02 OVMax= 9.94D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -111.177380543180 Delta-E= -0.068085133170 Rises=F Damp=F
|
||
|
DIIS: error= 1.81D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -111.177380543180 IErMin= 2 ErrMin= 1.81D-02
|
||
|
ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 1.29D-01
|
||
|
IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01
|
||
|
Coeff-Com: 0.281D+00 0.719D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.230D+00 0.770D+00
|
||
|
Gap= 0.467 Goal= None Shift= 0.000
|
||
|
RMSDP=1.61D-03 MaxDP=3.14D-02 DE=-6.81D-02 OVMax= 4.57D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -111.199370321062 Delta-E= -0.021989777882 Rises=F Damp=F
|
||
|
DIIS: error= 3.52D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -111.199370321062 IErMin= 3 ErrMin= 3.52D-03
|
||
|
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 2.72D-02
|
||
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
|
||
|
Coeff-Com: -0.275D-01 0.138D+00 0.890D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.265D-01 0.133D+00 0.893D+00
|
||
|
Gap= 0.447 Goal= None Shift= 0.000
|
||
|
RMSDP=3.55D-04 MaxDP=6.68D-03 DE=-2.20D-02 OVMax= 9.08D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -111.200554606684 Delta-E= -0.001184285622 Rises=F Damp=F
|
||
|
DIIS: error= 4.83D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -111.200554606684 IErMin= 4 ErrMin= 4.83D-04
|
||
|
ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.29D-03
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03
|
||
|
Coeff-Com: -0.220D-02-0.258D-01-0.738D-01 0.110D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.219D-02-0.256D-01-0.735D-01 0.110D+01
|
||
|
Gap= 0.448 Goal= None Shift= 0.000
|
||
|
RMSDP=7.66D-05 MaxDP=9.98D-04 DE=-1.18D-03 OVMax= 1.74D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -111.200582469048 Delta-E= -0.000027862364 Rises=F Damp=F
|
||
|
DIIS: error= 9.72D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -111.200582469048 IErMin= 5 ErrMin= 9.72D-05
|
||
|
ErrMax= 9.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 1.29D-05
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01
|
||
|
Coeff: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01
|
||
|
Gap= 0.448 Goal= None Shift= 0.000
|
||
|
RMSDP=3.88D-05 MaxDP=4.90D-04 DE=-2.79D-05 OVMax= 8.52D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -111.200585520819 Delta-E= -0.000003051770 Rises=F Damp=F
|
||
|
DIIS: error= 1.69D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -111.200585520819 IErMin= 6 ErrMin= 1.69D-05
|
||
|
ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 9.98D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01
|
||
|
Coeff: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01
|
||
|
Gap= 0.449 Goal= None Shift= 0.000
|
||
|
RMSDP=7.79D-06 MaxDP=1.05D-04 DE=-3.05D-06 OVMax= 2.01D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -111.200585618798 Delta-E= -0.000000097979 Rises=F Damp=F
|
||
|
DIIS: error= 2.68D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -111.200585618798 IErMin= 7 ErrMin= 2.68D-06
|
||
|
ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 2.74D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00
|
||
|
Coeff-Com: 0.111D+01
|
||
|
Coeff: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00
|
||
|
Coeff: 0.111D+01
|
||
|
Gap= 0.449 Goal= None Shift= 0.000
|
||
|
RMSDP=8.25D-07 MaxDP=8.36D-06 DE=-9.80D-08 OVMax= 2.94D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -111.200585621346 Delta-E= -0.000000002548 Rises=F Damp=F
|
||
|
DIIS: error= 7.55D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -111.200585621346 IErMin= 8 ErrMin= 7.55D-07
|
||
|
ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 8.11D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01
|
||
|
Coeff-Com: -0.131D+00 0.118D+01
|
||
|
Coeff: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01
|
||
|
Coeff: -0.131D+00 0.118D+01
|
||
|
Gap= 0.449 Goal= None Shift= 0.000
|
||
|
RMSDP=2.34D-07 MaxDP=2.31D-06 DE=-2.55D-09 OVMax= 1.00D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -111.200585621527 Delta-E= -0.000000000181 Rises=F Damp=F
|
||
|
DIIS: error= 2.05D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -111.200585621527 IErMin= 9 ErrMin= 2.05D-07
|
||
|
ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 5.57D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01
|
||
|
Coeff-Com: 0.130D-01-0.380D+00 0.135D+01
|
||
|
Coeff: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01
|
||
|
Coeff: 0.130D-01-0.380D+00 0.135D+01
|
||
|
Gap= 0.449 Goal= None Shift= 0.000
|
||
|
RMSDP=5.96D-08 MaxDP=6.40D-07 DE=-1.81D-10 OVMax= 2.15D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -111.200585621533 Delta-E= -0.000000000006 Rises=F Damp=F
|
||
|
DIIS: error= 5.10D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -111.200585621533 IErMin=10 ErrMin= 5.10D-08
|
||
|
ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-14 BMatP= 1.69D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02
|
||
|
Coeff-Com: 0.182D-03 0.114D+00-0.551D+00 0.144D+01
|
||
|
Coeff: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02
|
||
|
Coeff: 0.182D-03 0.114D+00-0.551D+00 0.144D+01
|
||
|
Gap= 0.449 Goal= None Shift= 0.000
|
||
|
RMSDP=1.39D-08 MaxDP=1.86D-07 DE=-6.31D-12 OVMax= 5.28D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -111.200585621533 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 7.63D-09 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=10 EnMin= -111.200585621533 IErMin=11 ErrMin= 7.63D-09
|
||
|
ErrMax= 7.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-15 BMatP= 7.22D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02
|
||
|
Coeff-Com: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01
|
||
|
Coeff: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02
|
||
|
Coeff: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01
|
||
|
Gap= 0.449 Goal= None Shift= 0.000
|
||
|
RMSDP=1.94D-09 MaxDP=2.53D-08 DE= 3.41D-13 OVMax= 8.63D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -111.200585622 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.19D-08 -V/T= 2.0020
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.109764934761D+02 PE=-3.439133173398D+02 EE= 8.026323249702D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 16:08:58 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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
|
||
|
Range of M.O.s used for correlation: 1 82
|
||
|
NBasis= 82 NAE= 9 NBE= 9 NFC= 0 NFV= 0
|
||
|
NROrb= 82 NOA= 9 NOB= 9 NVA= 73 NVB= 73
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.19409693D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.19409693D+02
|
||
|
|
||
|
Singles contribution to E2= -0.1770732665D-15
|
||
|
Leave Link 801 at Fri Apr 5 16:08:59 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= 9 LenV= 33228475
|
||
|
LASXX= 1138691 LTotXX= 1138691 LenRXX= 2333226
|
||
|
LTotAB= 1194535 MaxLAS= 1471572 LenRXY= 0
|
||
|
NonZer= 3471917 LenScr= 5767168 LnRSAI= 1471572
|
||
|
LnScr1= 2883584 LExtra= 0 Total= 12455550
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 9.
|
||
|
(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= 9 LenV= 33228475
|
||
|
LASXX= 1138691 LTotXX= 1138691 LenRXX= 2086816
|
||
|
LTotAB= 948125 MaxLAS= 1471572 LenRXY= 0
|
||
|
NonZer= 3225507 LenScr= 5308416 LnRSAI= 1471572
|
||
|
LnScr1= 2883584 LExtra= 0 Total= 11750388
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 9.
|
||
|
(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 = 0.1457065362D-01 E2= -0.4620871092D-01
|
||
|
alpha-beta T2 = 0.8709808202D-01 E2= -0.2858088724D+00
|
||
|
beta-beta T2 = 0.1457065362D-01 E2= -0.4620871092D-01
|
||
|
ANorm= 0.1056522309D+01
|
||
|
E2 = -0.3782262943D+00 EUMP2 = -0.11157881191579D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.11120058562D+03 E(PMP2)= -0.11157881192D+03
|
||
|
Leave Link 804 at Fri Apr 5 16:09:01 2019, MaxMem= 33554432 cpu: 2.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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=8700552.
|
||
|
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= 3403 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= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
MP4(R+Q)= 0.25224795D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.6305360D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3716033150
|
||
|
E3= -0.18483776D-01 EROMP3= -0.11159729569D+03
|
||
|
E4(SDQ)= -0.40233054D-02 ROMP4(SDQ)= -0.11160131900D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.37148528 E(Corr)= -111.57207090
|
||
|
NORM(A)= 0.10543172D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 4.5956913D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3747820863
|
||
|
DE(Corr)= -0.38959186 E(CORR)= -111.59017748 Delta=-1.81D-02
|
||
|
NORM(A)= 0.10551618D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 3.9587779D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3895065242
|
||
|
DE(Corr)= -0.39110516 E(CORR)= -111.59169078 Delta=-1.51D-03
|
||
|
NORM(A)= 0.10607662D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.8772936D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4088187612
|
||
|
DE(Corr)= -0.39626655 E(CORR)= -111.59685217 Delta=-5.16D-03
|
||
|
NORM(A)= 0.10714865D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.2642710D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009299337
|
||
|
DE(Corr)= -0.40399678 E(CORR)= -111.60458240 Delta=-7.73D-03
|
||
|
NORM(A)= 0.10669132D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 3.9141447D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009592450
|
||
|
DE(Corr)= -0.40092700 E(CORR)= -111.60151262 Delta= 3.07D-03
|
||
|
NORM(A)= 0.10669715D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.2802310D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009527958
|
||
|
DE(Corr)= -0.40095388 E(CORR)= -111.60153950 Delta=-2.69D-05
|
||
|
NORM(A)= 0.10669795D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 6.2951474D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009537011
|
||
|
DE(Corr)= -0.40095588 E(CORR)= -111.60154150 Delta=-2.00D-06
|
||
|
NORM(A)= 0.10669810D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 2.5706034D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009536877
|
||
|
DE(Corr)= -0.40095285 E(CORR)= -111.60153847 Delta= 3.03D-06
|
||
|
NORM(A)= 0.10669828D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.0599308D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009529951
|
||
|
DE(Corr)= -0.40095369 E(CORR)= -111.60153931 Delta=-8.43D-07
|
||
|
NORM(A)= 0.10669823D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 3.8228422D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009534099
|
||
|
DE(Corr)= -0.40095333 E(CORR)= -111.60153895 Delta= 3.67D-07
|
||
|
NORM(A)= 0.10669825D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.6090755D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009534479
|
||
|
DE(Corr)= -0.40095343 E(CORR)= -111.60153905 Delta=-1.04D-07
|
||
|
NORM(A)= 0.10669825D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 8.3371696D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4009535208
|
||
|
DE(Corr)= -0.40095349 E(CORR)= -111.60153911 Delta=-5.83D-08
|
||
|
NORM(A)= 0.10669826D+01
|
||
|
CI/CC converged in 13 iterations to DelEn=-5.83D-08 Conv= 1.00D-07 ErrA1= 8.34D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.78D-02
|
||
|
Time for triples= 74.04 seconds.
|
||
|
T4(CCSD)= -0.12329202D-01
|
||
|
T5(CCSD)= 0.41572209D-03
|
||
|
CCSD(T)= -0.11161345259D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 16:13:02 2019, MaxMem= 33554432 cpu: 121.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
||
|
Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A)
|
||
|
(B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B)
|
||
|
(B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B)
|
||
|
(A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
|
||
|
(B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A)
|
||
|
(B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
|
||
|
(B)
|
||
|
The electronic state is 1-A.
|
||
|
Alpha occ. eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505
|
||
|
Alpha occ. eigenvalues -- -0.66693 -0.60463 -0.41626 -0.41278
|
||
|
Alpha virt. eigenvalues -- 0.03573 0.05118 0.05916 0.06349 0.15876
|
||
|
Alpha virt. eigenvalues -- 0.16190 0.17156 0.18059 0.19978 0.21777
|
||
|
Alpha virt. eigenvalues -- 0.21936 0.27593 0.28203 0.30147 0.34846
|
||
|
Alpha virt. eigenvalues -- 0.38572 0.40606 0.40620 0.44209 0.47109
|
||
|
Alpha virt. eigenvalues -- 0.47491 0.49272 0.53599 0.54772 0.61109
|
||
|
Alpha virt. eigenvalues -- 0.62638 0.65731 0.66051 0.66427 0.68707
|
||
|
Alpha virt. eigenvalues -- 0.75578 0.81451 0.84948 0.91384 0.94394
|
||
|
Alpha virt. eigenvalues -- 0.96036 0.96195 1.08302 1.11727 1.20745
|
||
|
Alpha virt. eigenvalues -- 1.25358 1.26603 1.43456 1.46407 1.46807
|
||
|
Alpha virt. eigenvalues -- 1.79689 1.81551 1.83197 1.97316 2.05390
|
||
|
Alpha virt. eigenvalues -- 2.08077 2.14893 2.18717 2.19918 2.24357
|
||
|
Alpha virt. eigenvalues -- 2.31434 2.33976 2.40754 2.44088 2.45208
|
||
|
Alpha virt. eigenvalues -- 2.50214 2.53020 2.62156 2.68657 2.80245
|
||
|
Alpha virt. eigenvalues -- 2.82217 3.08582 3.09690 3.25995 3.39520
|
||
|
Alpha virt. eigenvalues -- 3.42992 3.64087 3.74064
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505
|
||
|
1 1 N 1S 0.70522 0.70539 -0.14419 -0.13160 0.01214
|
||
|
2 2S 0.01256 0.01325 0.29691 0.27932 -0.02914
|
||
|
3 3S -0.00693 -0.01695 0.20580 0.28727 -0.06416
|
||
|
4 4S -0.00301 -0.00722 0.01530 0.03472 0.00185
|
||
|
5 5PX -0.00082 -0.00074 -0.02258 -0.05919 0.07925
|
||
|
6 5PY -0.00072 -0.00048 -0.07850 0.10675 0.15664
|
||
|
7 5PZ 0.00091 0.00084 0.02902 0.04461 0.29304
|
||
|
8 6PX 0.00115 0.00047 0.00970 -0.00159 0.01810
|
||
|
9 6PY 0.00038 0.00988 -0.05769 -0.04873 0.06807
|
||
|
10 6PZ -0.00074 -0.00113 -0.00532 -0.01256 0.13275
|
||
|
11 7PX 0.00011 0.00003 0.00021 -0.00133 -0.00856
|
||
|
12 7PY 0.00015 0.00205 -0.01042 -0.00968 -0.00017
|
||
|
13 7PZ -0.00029 0.00023 0.00267 0.00408 0.00985
|
||
|
14 8D 0 0.00013 0.00006 -0.00756 0.00580 0.02177
|
||
|
15 8D+1 0.00008 0.00001 0.00043 0.00218 -0.00092
|
||
|
16 8D-1 0.00006 0.00003 -0.00156 0.00437 -0.00298
|
||
|
17 8D+2 0.00024 0.00012 -0.01279 0.01148 0.00461
|
||
|
18 8D-2 -0.00003 -0.00002 -0.00016 -0.00089 0.00314
|
||
|
19 9D 0 0.00022 0.00132 -0.00831 -0.01666 -0.00072
|
||
|
20 9D+1 -0.00020 -0.00015 -0.00975 -0.01063 -0.00770
|
||
|
21 9D-1 -0.00002 0.00059 -0.01047 -0.00183 -0.00893
|
||
|
22 9D+2 0.00016 0.00242 -0.01592 -0.02698 0.00642
|
||
|
23 9D-2 -0.00026 -0.00007 0.00412 0.00480 -0.00637
|
||
|
24 2 N 1S 0.70522 -0.70539 -0.14419 0.13160 0.01214
|
||
|
25 2S 0.01256 -0.01325 0.29691 -0.27932 -0.02914
|
||
|
26 3S -0.00693 0.01695 0.20580 -0.28727 -0.06416
|
||
|
27 4S -0.00301 0.00722 0.01530 -0.03472 0.00185
|
||
|
28 5PX 0.00082 -0.00074 0.02258 -0.05919 -0.07925
|
||
|
29 5PY 0.00072 -0.00048 0.07850 0.10675 -0.15664
|
||
|
30 5PZ 0.00091 -0.00084 0.02902 -0.04461 0.29304
|
||
|
31 6PX -0.00115 0.00047 -0.00970 -0.00159 -0.01810
|
||
|
32 6PY -0.00038 0.00988 0.05769 -0.04873 -0.06807
|
||
|
33 6PZ -0.00074 0.00113 -0.00532 0.01256 0.13275
|
||
|
34 7PX -0.00011 0.00003 -0.00021 -0.00133 0.00856
|
||
|
35 7PY -0.00015 0.00205 0.01042 -0.00968 0.00017
|
||
|
36 7PZ -0.00029 -0.00023 0.00267 -0.00408 0.00985
|
||
|
37 8D 0 0.00013 -0.00006 -0.00756 -0.00580 0.02177
|
||
|
38 8D+1 -0.00008 0.00001 -0.00043 0.00218 0.00092
|
||
|
39 8D-1 -0.00006 0.00003 0.00156 0.00437 0.00298
|
||
|
40 8D+2 0.00024 -0.00012 -0.01279 -0.01148 0.00461
|
||
|
41 8D-2 -0.00003 0.00002 -0.00016 0.00089 0.00314
|
||
|
42 9D 0 0.00022 -0.00132 -0.00831 0.01666 -0.00072
|
||
|
43 9D+1 0.00020 -0.00015 0.00975 -0.01063 0.00770
|
||
|
44 9D-1 0.00002 0.00059 0.01047 -0.00183 0.00893
|
||
|
45 9D+2 0.00016 -0.00242 -0.01592 0.02698 0.00642
|
||
|
46 9D-2 -0.00026 0.00007 0.00412 -0.00480 -0.00637
|
||
|
47 3 H 1S -0.00014 0.00015 0.12440 0.18137 0.27308
|
||
|
48 2S 0.00311 0.00062 0.00423 0.05784 0.08627
|
||
|
49 3S 0.00040 -0.00012 -0.00267 0.00404 0.00061
|
||
|
50 4PX 0.00011 0.00012 -0.00677 -0.00909 -0.00459
|
||
|
51 4PY 0.00014 -0.00012 -0.00794 -0.00746 -0.00827
|
||
|
52 4PZ 0.00034 0.00027 -0.01940 -0.02395 -0.02262
|
||
|
53 5PX -0.00015 -0.00008 -0.00245 -0.00568 -0.00367
|
||
|
54 5PY -0.00064 -0.00052 0.00655 -0.01518 -0.00152
|
||
|
55 5PZ -0.00108 -0.00018 -0.00146 -0.01293 -0.00890
|
||
|
56 4 H 1S 0.00002 0.00009 0.12407 0.18592 -0.09489
|
||
|
57 2S 0.00349 0.00093 -0.00991 0.03287 -0.03811
|
||
|
58 3S 0.00025 0.00002 0.00163 0.00071 -0.00003
|
||
|
59 4PX -0.00036 -0.00025 0.01993 0.02558 -0.00716
|
||
|
60 4PY 0.00003 -0.00009 -0.00637 -0.00410 0.00793
|
||
|
61 4PZ -0.00010 -0.00010 0.00629 0.00897 0.00746
|
||
|
62 5PX 0.00119 0.00042 -0.00456 0.00834 0.00116
|
||
|
63 5PY -0.00087 -0.00033 0.01099 -0.00338 -0.00333
|
||
|
64 5PZ 0.00016 0.00009 0.00099 -0.00042 -0.00495
|
||
|
65 5 H 1S -0.00014 -0.00015 0.12440 -0.18137 0.27308
|
||
|
66 2S 0.00311 -0.00062 0.00423 -0.05784 0.08627
|
||
|
67 3S 0.00040 0.00012 -0.00267 -0.00404 0.00061
|
||
|
68 4PX -0.00011 0.00012 0.00677 -0.00909 0.00459
|
||
|
69 4PY -0.00014 -0.00012 0.00794 -0.00746 0.00827
|
||
|
70 4PZ 0.00034 -0.00027 -0.01940 0.02395 -0.02262
|
||
|
71 5PX 0.00015 -0.00008 0.00245 -0.00568 0.00367
|
||
|
72 5PY 0.00064 -0.00052 -0.00655 -0.01518 0.00152
|
||
|
73 5PZ -0.00108 0.00018 -0.00146 0.01293 -0.00890
|
||
|
74 6 H 1S 0.00002 -0.00009 0.12407 -0.18592 -0.09489
|
||
|
75 2S 0.00349 -0.00093 -0.00991 -0.03287 -0.03811
|
||
|
76 3S 0.00025 -0.00002 0.00163 -0.00071 -0.00003
|
||
|
77 4PX 0.00036 -0.00025 -0.01993 0.02558 0.00716
|
||
|
78 4PY -0.00003 -0.00009 0.00637 -0.00410 -0.00793
|
||
|
79 4PZ -0.00010 0.00010 0.00629 -0.00897 0.00746
|
||
|
80 5PX -0.00119 0.00042 0.00456 0.00834 -0.00116
|
||
|
81 5PY 0.00087 -0.00033 -0.01099 -0.00338 0.00333
|
||
|
82 5PZ 0.00016 -0.00009 0.00099 0.00042 -0.00495
|
||
|
6 7 8 9 10
|
||
|
O O O O V
|
||
|
Eigenvalues -- -0.66693 -0.60463 -0.41626 -0.41278 0.03573
|
||
|
1 1 N 1S -0.01852 -0.00048 0.04653 -0.03275 -0.01947
|
||
|
2 2S 0.04113 0.00314 -0.10387 0.07560 0.02737
|
||
|
3 3S 0.07058 -0.02787 -0.23705 0.16542 0.26203
|
||
|
4 4S -0.03317 -0.00459 -0.12688 0.06286 1.40056
|
||
|
5 5PX 0.30558 -0.16588 -0.17030 0.31712 -0.00839
|
||
|
6 5PY 0.02642 0.33662 -0.05106 0.17119 0.04249
|
||
|
7 5PZ 0.12638 -0.07883 0.34579 -0.18809 0.03022
|
||
|
8 6PX 0.14632 -0.05244 -0.14647 0.21502 -0.05606
|
||
|
9 6PY 0.00540 0.19162 -0.02127 0.12967 0.06336
|
||
|
10 6PZ 0.03808 -0.03744 0.22929 -0.15996 0.08644
|
||
|
11 7PX 0.01770 -0.01568 -0.03343 0.03985 0.01305
|
||
|
12 7PY 0.01130 0.02395 0.01190 0.02955 0.14482
|
||
|
13 7PZ -0.00044 -0.00139 0.04454 -0.03420 0.23768
|
||
|
14 8D 0 0.01579 0.00319 0.01141 0.00792 0.00072
|
||
|
15 8D+1 0.00329 0.00139 -0.00721 0.00777 -0.00087
|
||
|
16 8D-1 0.00881 0.00764 0.01201 0.01444 -0.00019
|
||
|
17 8D+2 -0.01154 0.02835 -0.00041 -0.00378 0.00070
|
||
|
18 8D-2 -0.00647 -0.01244 0.01180 0.00883 -0.00048
|
||
|
19 9D 0 -0.02228 0.00789 -0.00156 -0.00481 0.00107
|
||
|
20 9D+1 0.00465 -0.00639 -0.00706 0.01438 0.01607
|
||
|
21 9D-1 -0.01117 0.01016 -0.00166 0.00660 0.00554
|
||
|
22 9D+2 0.00763 -0.00048 0.01307 0.00553 0.00371
|
||
|
23 9D-2 -0.01741 -0.01095 0.00172 -0.00534 -0.01386
|
||
|
24 2 N 1S 0.01852 -0.00048 -0.04653 -0.03275 -0.01947
|
||
|
25 2S -0.04113 0.00314 0.10387 0.07560 0.02737
|
||
|
26 3S -0.07058 -0.02787 0.23705 0.16542 0.26203
|
||
|
27 4S 0.03317 -0.00459 0.12688 0.06286 1.40056
|
||
|
28 5PX 0.30558 0.16588 -0.17030 -0.31712 0.00839
|
||
|
29 5PY 0.02642 -0.33662 -0.05106 -0.17119 -0.04249
|
||
|
30 5PZ -0.12638 -0.07883 -0.34579 -0.18809 0.03022
|
||
|
31 6PX 0.14632 0.05244 -0.14647 -0.21502 0.05606
|
||
|
32 6PY 0.00540 -0.19162 -0.02127 -0.12967 -0.06336
|
||
|
33 6PZ -0.03808 -0.03744 -0.22929 -0.15996 0.08644
|
||
|
34 7PX 0.01770 0.01568 -0.03343 -0.03985 -0.01305
|
||
|
35 7PY 0.01130 -0.02395 0.01190 -0.02955 -0.14482
|
||
|
36 7PZ 0.00044 -0.00139 -0.04454 -0.03420 0.23768
|
||
|
37 8D 0 -0.01579 0.00319 -0.01141 0.00792 0.00072
|
||
|
38 8D+1 0.00329 -0.00139 -0.00721 -0.00777 0.00087
|
||
|
39 8D-1 0.00881 -0.00764 0.01201 -0.01444 0.00019
|
||
|
40 8D+2 0.01154 0.02835 0.00041 -0.00378 0.00070
|
||
|
41 8D-2 0.00647 -0.01244 -0.01180 0.00883 -0.00048
|
||
|
42 9D 0 0.02228 0.00789 0.00156 -0.00481 0.00107
|
||
|
43 9D+1 0.00465 0.00639 -0.00706 -0.01438 -0.01607
|
||
|
44 9D-1 -0.01117 -0.01016 -0.00166 -0.00660 -0.00554
|
||
|
45 9D+2 -0.00763 -0.00048 -0.01307 0.00553 0.00371
|
||
|
46 9D-2 0.01741 -0.01095 -0.00172 -0.00534 -0.01386
|
||
|
47 3 H 1S 0.20143 0.01399 0.20427 0.04431 -0.00079
|
||
|
48 2S 0.05954 -0.00991 0.13014 0.05177 -0.44997
|
||
|
49 3S -0.01018 0.00132 0.01939 0.01137 -1.17696
|
||
|
50 4PX 0.00473 -0.00644 -0.01272 0.01207 0.00009
|
||
|
51 4PY -0.00669 0.00809 -0.01040 0.00461 0.00026
|
||
|
52 4PZ -0.01490 -0.00526 -0.00627 -0.00699 -0.00430
|
||
|
53 5PX -0.00298 0.00576 -0.01416 0.00308 -0.00576
|
||
|
54 5PY 0.00724 -0.00428 -0.00396 -0.00003 0.05483
|
||
|
55 5PZ 0.00246 0.00277 0.00212 -0.01427 0.08059
|
||
|
56 4 H 1S -0.23549 0.25365 -0.02279 -0.16661 -0.00336
|
||
|
57 2S -0.04116 0.10865 -0.03880 -0.11186 -0.41140
|
||
|
58 3S 0.01054 0.00211 -0.01269 -0.02094 -0.06714
|
||
|
59 4PX -0.01619 0.02207 -0.00421 -0.00519 0.00059
|
||
|
60 4PY 0.00704 -0.00069 -0.00365 0.01017 0.00027
|
||
|
61 4PZ -0.00192 0.00348 0.01455 -0.01139 0.00095
|
||
|
62 5PX 0.00455 0.01111 -0.01185 -0.00391 -0.08703
|
||
|
63 5PY -0.01387 -0.01463 -0.00540 -0.00222 0.05446
|
||
|
64 5PZ -0.00183 0.00775 0.00506 -0.01309 -0.02971
|
||
|
65 5 H 1S -0.20143 0.01399 -0.20427 0.04431 -0.00079
|
||
|
66 2S -0.05954 -0.00991 -0.13014 0.05177 -0.44997
|
||
|
67 3S 0.01018 0.00132 -0.01939 0.01137 -1.17696
|
||
|
68 4PX 0.00473 0.00644 -0.01272 -0.01207 -0.00009
|
||
|
69 4PY -0.00669 -0.00809 -0.01040 -0.00461 -0.00026
|
||
|
70 4PZ 0.01490 -0.00526 0.00627 -0.00699 -0.00430
|
||
|
71 5PX -0.00298 -0.00576 -0.01416 -0.00308 0.00576
|
||
|
72 5PY 0.00724 0.00428 -0.00396 0.00003 -0.05483
|
||
|
73 5PZ -0.00246 0.00277 -0.00212 -0.01427 0.08059
|
||
|
74 6 H 1S 0.23549 0.25365 0.02279 -0.16661 -0.00336
|
||
|
75 2S 0.04116 0.10865 0.03880 -0.11186 -0.41140
|
||
|
76 3S -0.01054 0.00211 0.01269 -0.02094 -0.06714
|
||
|
77 4PX -0.01619 -0.02207 -0.00421 0.00519 -0.00059
|
||
|
78 4PY 0.00704 0.00069 -0.00365 -0.01017 -0.00027
|
||
|
79 4PZ 0.00192 0.00348 -0.01455 -0.01139 0.00095
|
||
|
80 5PX 0.00455 -0.01111 -0.01185 0.00391 0.08703
|
||
|
81 5PY -0.01387 0.01463 -0.00540 0.00222 -0.05446
|
||
|
82 5PZ 0.00183 0.00775 -0.00506 -0.01309 -0.02971
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.05118 0.05916 0.06349 0.15876 0.16190
|
||
|
1 1 N 1S 0.01779 0.00561 0.00705 -0.01732 0.01202
|
||
|
2 2S -0.03939 -0.01158 -0.01070 0.03515 -0.07173
|
||
|
3 3S -0.11692 -0.04790 -0.09588 0.19113 0.32799
|
||
|
4 4S -0.31980 -0.04122 -0.52555 13.16298 2.25187
|
||
|
5 5PX 0.02339 -0.03822 0.02102 0.05324 0.06960
|
||
|
6 5PY 0.00597 0.00046 -0.01368 -0.01151 0.00082
|
||
|
7 5PZ -0.01548 -0.01513 0.03966 -0.06480 -0.08880
|
||
|
8 6PX 0.09044 -0.12193 0.09522 -0.05040 -0.11584
|
||
|
9 6PY -0.16321 -0.04112 -0.02740 0.07287 0.04006
|
||
|
10 6PZ -0.02084 -0.11224 0.08582 0.07260 0.06213
|
||
|
11 7PX 0.30702 -0.60239 0.58003 -0.70001 -0.92791
|
||
|
12 7PY -0.75406 -0.30935 -0.01312 -4.58730 -0.87762
|
||
|
13 7PZ -0.19164 -0.78223 0.44325 1.37858 0.97019
|
||
|
14 8D 0 -0.00192 -0.00364 -0.00071 0.00188 0.00394
|
||
|
15 8D+1 -0.00051 -0.00006 -0.00016 0.00465 0.00764
|
||
|
16 8D-1 0.00162 -0.00079 -0.00351 0.00054 0.01216
|
||
|
17 8D+2 -0.00433 0.00027 -0.00050 0.00731 0.00851
|
||
|
18 8D-2 -0.00174 -0.00058 -0.00034 -0.00619 -0.00294
|
||
|
19 9D 0 -0.01603 -0.01899 0.02035 0.02642 0.01132
|
||
|
20 9D+1 0.00506 -0.00371 -0.00580 0.00061 -0.00240
|
||
|
21 9D-1 -0.03380 -0.01608 0.00489 0.01946 -0.00379
|
||
|
22 9D+2 -0.04352 0.00976 -0.00320 0.02157 0.03529
|
||
|
23 9D-2 0.01072 0.00646 0.02861 -0.00623 0.03327
|
||
|
24 2 N 1S -0.01779 -0.00561 0.00705 0.01732 0.01202
|
||
|
25 2S 0.03939 0.01158 -0.01070 -0.03515 -0.07173
|
||
|
26 3S 0.11692 0.04790 -0.09588 -0.19113 0.32799
|
||
|
27 4S 0.31980 0.04122 -0.52555 -13.16298 2.25187
|
||
|
28 5PX 0.02339 -0.03822 -0.02102 0.05324 -0.06960
|
||
|
29 5PY 0.00597 0.00046 0.01368 -0.01151 -0.00082
|
||
|
30 5PZ 0.01548 0.01513 0.03966 0.06480 -0.08880
|
||
|
31 6PX 0.09044 -0.12193 -0.09522 -0.05040 0.11584
|
||
|
32 6PY -0.16321 -0.04112 0.02740 0.07287 -0.04006
|
||
|
33 6PZ 0.02084 0.11224 0.08582 -0.07260 0.06213
|
||
|
34 7PX 0.30702 -0.60239 -0.58003 -0.70001 0.92791
|
||
|
35 7PY -0.75406 -0.30935 0.01312 -4.58730 0.87762
|
||
|
36 7PZ 0.19164 0.78223 0.44325 -1.37858 0.97019
|
||
|
37 8D 0 0.00192 0.00364 -0.00071 -0.00188 0.00394
|
||
|
38 8D+1 -0.00051 -0.00006 0.00016 0.00465 -0.00764
|
||
|
39 8D-1 0.00162 -0.00079 0.00351 0.00054 -0.01216
|
||
|
40 8D+2 0.00433 -0.00027 -0.00050 -0.00731 0.00851
|
||
|
41 8D-2 0.00174 0.00058 -0.00034 0.00619 -0.00294
|
||
|
42 9D 0 0.01603 0.01899 0.02035 -0.02642 0.01132
|
||
|
43 9D+1 0.00506 -0.00371 0.00580 0.00061 0.00240
|
||
|
44 9D-1 -0.03380 -0.01608 -0.00489 0.01946 0.00379
|
||
|
45 9D+2 0.04352 -0.00976 -0.00320 -0.02157 0.03529
|
||
|
46 9D-2 -0.01072 -0.00646 0.02861 0.00623 0.03327
|
||
|
47 3 H 1S 0.00361 0.00161 -0.00155 -0.02045 0.01370
|
||
|
48 2S 0.24057 0.59023 -0.23660 -1.13961 -1.22286
|
||
|
49 3S 1.29651 2.96872 -1.96583 1.59886 -1.20929
|
||
|
50 4PX -0.00004 -0.00248 0.00172 0.00275 0.01074
|
||
|
51 4PY 0.00461 -0.00009 -0.00219 0.00232 -0.00162
|
||
|
52 4PZ 0.00183 -0.00262 -0.00380 0.01822 0.02884
|
||
|
53 5PX -0.04277 0.00432 0.00570 0.14668 0.05373
|
||
|
54 5PY 0.05068 -0.05076 0.03338 0.05213 0.30092
|
||
|
55 5PZ -0.05778 -0.14477 0.08295 0.02471 0.10612
|
||
|
56 4 H 1S 0.00919 0.00356 0.00139 0.00810 -0.00393
|
||
|
57 2S 0.43831 -0.42901 0.52987 -0.95823 -1.22162
|
||
|
58 3S 1.62126 -2.07851 2.44775 -0.26788 0.48080
|
||
|
59 4PX -0.00067 -0.00147 -0.00293 -0.01824 -0.02750
|
||
|
60 4PY 0.00346 0.00026 0.00229 -0.00572 0.00237
|
||
|
61 4PZ 0.00013 -0.00154 0.00180 -0.00286 -0.00503
|
||
|
62 5PX 0.08841 -0.08763 0.17735 0.02387 -0.14331
|
||
|
63 5PY 0.00126 0.09157 -0.04552 0.10619 0.26586
|
||
|
64 5PZ 0.04494 -0.00315 0.00299 -0.09096 -0.18687
|
||
|
65 5 H 1S -0.00361 -0.00161 -0.00155 0.02045 0.01370
|
||
|
66 2S -0.24057 -0.59023 -0.23660 1.13961 -1.22286
|
||
|
67 3S -1.29651 -2.96872 -1.96583 -1.59886 -1.20929
|
||
|
68 4PX -0.00004 -0.00248 -0.00172 0.00275 -0.01074
|
||
|
69 4PY 0.00461 -0.00009 0.00219 0.00232 0.00162
|
||
|
70 4PZ -0.00183 0.00262 -0.00380 -0.01822 0.02884
|
||
|
71 5PX -0.04277 0.00432 -0.00570 0.14668 -0.05373
|
||
|
72 5PY 0.05068 -0.05076 -0.03338 0.05213 -0.30092
|
||
|
73 5PZ 0.05778 0.14477 0.08295 -0.02471 0.10612
|
||
|
74 6 H 1S -0.00919 -0.00356 0.00139 -0.00810 -0.00393
|
||
|
75 2S -0.43831 0.42901 0.52987 0.95823 -1.22162
|
||
|
76 3S -1.62126 2.07851 2.44775 0.26788 0.48080
|
||
|
77 4PX -0.00067 -0.00147 0.00293 -0.01824 0.02750
|
||
|
78 4PY 0.00346 0.00026 -0.00229 -0.00572 -0.00237
|
||
|
79 4PZ -0.00013 0.00154 0.00180 0.00286 -0.00503
|
||
|
80 5PX 0.08841 -0.08763 -0.17735 0.02387 0.14331
|
||
|
81 5PY 0.00126 0.09157 0.04552 0.10619 -0.26586
|
||
|
82 5PZ -0.04494 0.00315 0.00299 0.09096 -0.18687
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.17156 0.18059 0.19978 0.21777 0.21936
|
||
|
1 1 N 1S 0.00358 0.04012 0.02392 -0.00306 -0.02568
|
||
|
2 2S 0.01009 -0.08423 -0.10323 0.00991 0.09876
|
||
|
3 3S -0.23991 -0.29021 0.29768 -0.00457 -0.16232
|
||
|
4 4S -1.64761 -1.10480 2.34985 1.47308 -1.56074
|
||
|
5 5PX -0.03649 0.05718 -0.03291 0.11180 -0.02145
|
||
|
6 5PY 0.05800 0.02663 -0.07313 -0.00372 0.04101
|
||
|
7 5PZ 0.01563 -0.05359 -0.04263 0.07572 -0.04560
|
||
|
8 6PX -0.00014 -0.10693 0.02659 -0.23573 0.28677
|
||
|
9 6PY -0.05279 0.81849 0.01938 0.03176 -0.01387
|
||
|
10 6PZ -0.00786 -0.01165 0.20012 -0.23281 0.11346
|
||
|
11 7PX 1.84837 -0.73256 1.61571 -1.69875 1.30616
|
||
|
12 7PY -1.51380 2.76578 0.88346 -0.82458 0.00260
|
||
|
13 7PZ -0.13202 1.46486 0.71808 -2.53450 1.24933
|
||
|
14 8D 0 0.00483 -0.00399 -0.00420 -0.00007 -0.01727
|
||
|
15 8D+1 -0.00608 0.00194 -0.00593 -0.00115 0.00582
|
||
|
16 8D-1 0.00281 -0.00439 -0.00308 -0.00087 0.00462
|
||
|
17 8D+2 0.01109 -0.00355 0.00609 -0.00118 -0.00625
|
||
|
18 8D-2 -0.00489 -0.00444 0.00603 -0.01295 -0.00255
|
||
|
19 9D 0 -0.01410 0.10973 0.04832 -0.05432 0.10103
|
||
|
20 9D+1 0.03629 0.00866 0.06906 0.01303 -0.06426
|
||
|
21 9D-1 -0.02628 0.11594 0.04897 -0.05106 0.02140
|
||
|
22 9D+2 -0.02861 0.19912 -0.01627 0.08374 -0.02892
|
||
|
23 9D-2 0.09559 -0.02749 -0.03671 -0.01292 0.05597
|
||
|
24 2 N 1S 0.00358 -0.04012 0.02392 0.00306 -0.02568
|
||
|
25 2S 0.01009 0.08423 -0.10323 -0.00991 0.09876
|
||
|
26 3S -0.23991 0.29021 0.29768 0.00457 -0.16232
|
||
|
27 4S -1.64761 1.10480 2.34985 -1.47308 -1.56074
|
||
|
28 5PX 0.03649 0.05718 0.03291 0.11180 0.02145
|
||
|
29 5PY -0.05800 0.02663 0.07313 -0.00372 -0.04101
|
||
|
30 5PZ 0.01563 0.05359 -0.04263 -0.07572 -0.04560
|
||
|
31 6PX 0.00014 -0.10693 -0.02659 -0.23573 -0.28677
|
||
|
32 6PY 0.05279 0.81849 -0.01938 0.03176 0.01387
|
||
|
33 6PZ -0.00786 0.01165 0.20012 0.23281 0.11346
|
||
|
34 7PX -1.84837 -0.73256 -1.61571 -1.69875 -1.30616
|
||
|
35 7PY 1.51380 2.76578 -0.88346 -0.82458 -0.00260
|
||
|
36 7PZ -0.13202 -1.46486 0.71808 2.53450 1.24933
|
||
|
37 8D 0 0.00483 0.00399 -0.00420 0.00007 -0.01727
|
||
|
38 8D+1 0.00608 0.00194 0.00593 -0.00115 -0.00582
|
||
|
39 8D-1 -0.00281 -0.00439 0.00308 -0.00087 -0.00462
|
||
|
40 8D+2 0.01109 0.00355 0.00609 0.00118 -0.00625
|
||
|
41 8D-2 -0.00489 0.00444 0.00603 0.01295 -0.00255
|
||
|
42 9D 0 -0.01410 -0.10973 0.04832 0.05432 0.10103
|
||
|
43 9D+1 -0.03629 0.00866 -0.06906 0.01303 0.06426
|
||
|
44 9D-1 0.02628 0.11594 -0.04897 -0.05106 -0.02140
|
||
|
45 9D+2 -0.02861 -0.19912 -0.01627 -0.08374 -0.02892
|
||
|
46 9D-2 0.09559 0.02749 -0.03671 0.01292 0.05597
|
||
|
47 3 H 1S 0.01733 -0.01955 -0.04594 0.04113 -0.05590
|
||
|
48 2S 0.25713 -1.12632 -1.47248 1.70810 -0.89941
|
||
|
49 3S 0.15014 -1.93023 -1.32949 2.83029 -1.32158
|
||
|
50 4PX -0.00140 0.00717 0.01092 -0.01104 0.00565
|
||
|
51 4PY -0.00736 0.00852 0.01167 -0.01443 0.00601
|
||
|
52 4PZ -0.00663 0.01654 0.02002 -0.02335 0.00483
|
||
|
53 5PX -0.14690 0.09647 -0.02664 -0.05292 0.08745
|
||
|
54 5PY 0.07984 -0.07999 0.08471 -0.17402 0.12999
|
||
|
55 5PZ -0.00675 0.23165 0.45946 -0.42495 -0.05263
|
||
|
56 4 H 1S 0.03551 -0.01370 0.02432 -0.04091 0.04175
|
||
|
57 2S 0.83385 -1.19685 0.09517 -1.88713 1.81183
|
||
|
58 3S 0.54340 -1.69026 0.25377 -2.33482 2.04191
|
||
|
59 4PX 0.01521 -0.02258 -0.00234 -0.02789 0.02314
|
||
|
60 4PY -0.01442 0.00548 -0.00734 0.00603 -0.00370
|
||
|
61 4PZ 0.00780 -0.00571 0.00247 -0.00807 0.01168
|
||
|
62 5PX 0.06051 -0.25123 -0.17897 -0.46454 0.57938
|
||
|
63 5PY 0.25271 0.08245 -0.01350 0.27521 -0.19884
|
||
|
64 5PZ 0.05704 -0.12130 0.01011 -0.00570 -0.00315
|
||
|
65 5 H 1S 0.01733 0.01955 -0.04594 -0.04113 -0.05590
|
||
|
66 2S 0.25713 1.12632 -1.47248 -1.70810 -0.89941
|
||
|
67 3S 0.15014 1.93023 -1.32949 -2.83029 -1.32158
|
||
|
68 4PX 0.00140 0.00717 -0.01092 -0.01104 -0.00565
|
||
|
69 4PY 0.00736 0.00852 -0.01167 -0.01443 -0.00601
|
||
|
70 4PZ -0.00663 -0.01654 0.02002 0.02335 0.00483
|
||
|
71 5PX 0.14690 0.09647 0.02664 -0.05292 -0.08745
|
||
|
72 5PY -0.07984 -0.07999 -0.08471 -0.17402 -0.12999
|
||
|
73 5PZ -0.00675 -0.23165 0.45946 0.42495 -0.05263
|
||
|
74 6 H 1S 0.03551 0.01370 0.02432 0.04091 0.04175
|
||
|
75 2S 0.83385 1.19685 0.09517 1.88713 1.81183
|
||
|
76 3S 0.54340 1.69026 0.25377 2.33482 2.04191
|
||
|
77 4PX -0.01521 -0.02258 0.00234 -0.02789 -0.02314
|
||
|
78 4PY 0.01442 0.00548 0.00734 0.00603 0.00370
|
||
|
79 4PZ 0.00780 0.00571 0.00247 0.00807 0.01168
|
||
|
80 5PX -0.06051 -0.25123 0.17897 -0.46454 -0.57938
|
||
|
81 5PY -0.25271 0.08245 0.01350 0.27521 0.19884
|
||
|
82 5PZ 0.05704 0.12130 0.01011 0.00570 -0.00315
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.27593 0.28203 0.30147 0.34846 0.38572
|
||
|
1 1 N 1S -0.00068 0.03112 0.00530 -0.00396 -0.02474
|
||
|
2 2S 0.01015 -0.13428 -0.07172 0.01194 0.03821
|
||
|
3 3S -0.07914 0.46973 0.53489 -0.00211 0.29729
|
||
|
4 4S -0.68813 6.94423 19.40969 1.35438 3.03097
|
||
|
5 5PX -0.13974 0.02603 -0.02497 -0.09183 -0.03301
|
||
|
6 5PY -0.01070 -0.03225 -0.01611 0.01899 0.05814
|
||
|
7 5PZ -0.12688 -0.03042 0.00602 -0.12801 0.04335
|
||
|
8 6PX -0.09342 -0.07439 -0.07295 -0.14334 -0.11172
|
||
|
9 6PY -0.02147 -0.49466 0.01913 0.14132 0.18901
|
||
|
10 6PZ -0.04911 0.08805 0.19065 -0.13106 0.10887
|
||
|
11 7PX 0.24251 0.12366 0.12959 -0.83969 -0.06817
|
||
|
12 7PY -0.01906 -2.62836 -5.82215 -0.26636 -0.04619
|
||
|
13 7PZ 0.04627 -0.42459 -0.51145 -1.12868 0.40906
|
||
|
14 8D 0 0.01349 0.00300 0.00704 0.01537 0.00617
|
||
|
15 8D+1 -0.00070 0.02387 -0.03371 0.00562 -0.03061
|
||
|
16 8D-1 0.00542 -0.00648 -0.00136 0.00112 -0.01101
|
||
|
17 8D+2 -0.00875 0.00558 0.00354 -0.01117 -0.00154
|
||
|
18 8D-2 -0.00831 0.00206 0.00281 0.02291 -0.01004
|
||
|
19 9D 0 -0.04233 -0.11837 -0.01803 -0.11590 -0.01916
|
||
|
20 9D+1 0.00006 -0.05663 0.17148 -0.03419 0.22168
|
||
|
21 9D-1 0.02321 0.06500 0.03043 -0.04392 0.01862
|
||
|
22 9D+2 0.01293 -0.19272 -0.00549 0.09899 0.03397
|
||
|
23 9D-2 0.11462 -0.02741 -0.00470 -0.07146 0.12740
|
||
|
24 2 N 1S -0.00068 -0.03112 -0.00530 0.00396 -0.02474
|
||
|
25 2S 0.01015 0.13428 0.07172 -0.01194 0.03821
|
||
|
26 3S -0.07914 -0.46973 -0.53489 0.00211 0.29729
|
||
|
27 4S -0.68813 -6.94423 -19.40969 -1.35438 3.03097
|
||
|
28 5PX 0.13974 0.02603 -0.02497 -0.09183 0.03301
|
||
|
29 5PY 0.01070 -0.03225 -0.01611 0.01899 -0.05814
|
||
|
30 5PZ -0.12688 0.03042 -0.00602 0.12801 0.04335
|
||
|
31 6PX 0.09342 -0.07439 -0.07295 -0.14334 0.11172
|
||
|
32 6PY 0.02147 -0.49466 0.01913 0.14132 -0.18901
|
||
|
33 6PZ -0.04911 -0.08805 -0.19065 0.13106 0.10887
|
||
|
34 7PX -0.24251 0.12366 0.12959 -0.83969 0.06817
|
||
|
35 7PY 0.01906 -2.62836 -5.82215 -0.26636 0.04619
|
||
|
36 7PZ 0.04627 0.42459 0.51145 1.12868 0.40906
|
||
|
37 8D 0 0.01349 -0.00300 -0.00704 -0.01537 0.00617
|
||
|
38 8D+1 0.00070 0.02387 -0.03371 0.00562 0.03061
|
||
|
39 8D-1 -0.00542 -0.00648 -0.00136 0.00112 0.01101
|
||
|
40 8D+2 -0.00875 -0.00558 -0.00354 0.01117 -0.00154
|
||
|
41 8D-2 -0.00831 -0.00206 -0.00281 -0.02291 -0.01004
|
||
|
42 9D 0 -0.04233 0.11837 0.01803 0.11590 -0.01916
|
||
|
43 9D+1 -0.00006 -0.05663 0.17148 -0.03419 -0.22168
|
||
|
44 9D-1 -0.02321 0.06500 0.03043 -0.04392 -0.01862
|
||
|
45 9D+2 0.01293 0.19272 0.00549 -0.09899 0.03397
|
||
|
46 9D-2 0.11462 0.02741 0.00470 0.07146 0.12740
|
||
|
47 3 H 1S 0.06497 0.06141 -0.02297 0.08710 -0.11026
|
||
|
48 2S 0.15280 0.05728 -2.00864 0.55777 -2.23475
|
||
|
49 3S -0.76480 0.21414 0.56742 0.40440 -0.37256
|
||
|
50 4PX -0.00627 0.00981 -0.00133 -0.00363 -0.01244
|
||
|
51 4PY -0.00600 -0.00456 0.00600 -0.00367 0.00445
|
||
|
52 4PZ -0.00173 0.00897 0.01924 0.00190 0.01387
|
||
|
53 5PX -0.05157 0.39826 -0.26403 0.08999 -0.52262
|
||
|
54 5PY 0.06024 0.09033 0.28053 0.31193 -0.14940
|
||
|
55 5PZ 0.66873 0.36718 0.57618 0.43143 0.10664
|
||
|
56 4 H 1S -0.03793 0.07712 -0.03521 -0.13521 -0.08008
|
||
|
57 2S 0.49486 0.39493 -1.38530 -1.09810 -1.62540
|
||
|
58 3S 0.98992 0.15723 0.43994 -0.49315 -0.13625
|
||
|
59 4PX 0.00690 -0.00614 -0.00971 -0.00263 -0.01090
|
||
|
60 4PY 0.01112 0.00083 0.00955 -0.00330 0.01245
|
||
|
61 4PZ -0.00211 -0.01075 -0.00150 -0.01257 0.01235
|
||
|
62 5PX 0.69751 -0.20793 -0.26550 0.49813 0.18329
|
||
|
63 5PY -0.07326 0.04140 -0.01320 -0.36215 0.25941
|
||
|
64 5PZ 0.02376 -0.28664 0.41039 -0.14373 0.45202
|
||
|
65 5 H 1S 0.06497 -0.06141 0.02297 -0.08710 -0.11026
|
||
|
66 2S 0.15280 -0.05728 2.00864 -0.55777 -2.23475
|
||
|
67 3S -0.76480 -0.21414 -0.56742 -0.40440 -0.37256
|
||
|
68 4PX 0.00627 0.00981 -0.00133 -0.00363 0.01244
|
||
|
69 4PY 0.00600 -0.00456 0.00600 -0.00367 -0.00445
|
||
|
70 4PZ -0.00173 -0.00897 -0.01924 -0.00190 0.01387
|
||
|
71 5PX 0.05157 0.39826 -0.26403 0.08999 0.52262
|
||
|
72 5PY -0.06024 0.09033 0.28053 0.31193 0.14940
|
||
|
73 5PZ 0.66873 -0.36718 -0.57618 -0.43143 0.10664
|
||
|
74 6 H 1S -0.03793 -0.07712 0.03521 0.13521 -0.08008
|
||
|
75 2S 0.49486 -0.39493 1.38530 1.09810 -1.62540
|
||
|
76 3S 0.98992 -0.15723 -0.43994 0.49315 -0.13625
|
||
|
77 4PX -0.00690 -0.00614 -0.00971 -0.00263 0.01090
|
||
|
78 4PY -0.01112 0.00083 0.00955 -0.00330 -0.01245
|
||
|
79 4PZ -0.00211 0.01075 0.00150 0.01257 0.01235
|
||
|
80 5PX -0.69751 -0.20793 -0.26550 0.49813 -0.18329
|
||
|
81 5PY 0.07326 0.04140 -0.01320 -0.36215 -0.25941
|
||
|
82 5PZ 0.02376 0.28664 -0.41039 0.14373 0.45202
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.40606 0.40620 0.44209 0.47109 0.47491
|
||
|
1 1 N 1S -0.05804 0.00088 0.01752 -0.02447 -0.01906
|
||
|
2 2S 0.15836 0.00140 -0.05949 0.05094 0.01875
|
||
|
3 3S 0.33474 -0.17295 -0.08458 0.21310 0.46293
|
||
|
4 4S -1.93357 -0.30252 9.15822 10.98071 3.10922
|
||
|
5 5PX 0.03034 0.04138 -0.02170 -0.10082 -0.14904
|
||
|
6 5PY -0.29857 0.05513 0.16744 -0.06356 -0.00413
|
||
|
7 5PZ 0.00488 0.00105 0.07228 0.14931 0.10545
|
||
|
8 6PX -0.12448 0.06292 -0.32449 -0.38554 -0.69311
|
||
|
9 6PY 0.60296 0.26172 -0.22565 -0.03758 -0.00147
|
||
|
10 6PZ 0.02136 0.19418 0.24657 0.41335 0.54107
|
||
|
11 7PX -0.08479 0.27179 -0.25756 -0.84780 -1.49598
|
||
|
12 7PY 2.39817 0.86220 -2.55160 -1.71823 -0.52532
|
||
|
13 7PZ 0.81009 0.26670 0.48642 1.93015 0.81899
|
||
|
14 8D 0 0.01834 0.01855 -0.01255 0.01532 -0.00602
|
||
|
15 8D+1 0.00566 0.02128 0.00710 0.01203 0.01876
|
||
|
16 8D-1 -0.00476 -0.03510 0.01534 -0.01973 -0.00177
|
||
|
17 8D+2 0.04038 0.01283 -0.00531 0.00703 0.00075
|
||
|
18 8D-2 0.02273 -0.00866 0.03636 -0.00707 0.00318
|
||
|
19 9D 0 0.15109 -0.08381 -0.03815 -0.04658 0.01721
|
||
|
20 9D+1 -0.00682 -0.16086 -0.07218 -0.06795 -0.15870
|
||
|
21 9D-1 0.01556 0.13649 -0.17177 0.28907 -0.00444
|
||
|
22 9D+2 0.22901 -0.07859 -0.22293 0.04341 0.02497
|
||
|
23 9D-2 -0.09695 0.12736 -0.14505 0.03819 -0.06827
|
||
|
24 2 N 1S 0.05804 0.00088 -0.01752 0.02447 -0.01906
|
||
|
25 2S -0.15836 0.00140 0.05949 -0.05094 0.01875
|
||
|
26 3S -0.33474 -0.17295 0.08458 -0.21310 0.46293
|
||
|
27 4S 1.93357 -0.30252 -9.15822 -10.98071 3.10922
|
||
|
28 5PX 0.03034 -0.04138 -0.02170 -0.10082 0.14904
|
||
|
29 5PY -0.29857 -0.05513 0.16744 -0.06356 0.00413
|
||
|
30 5PZ -0.00488 0.00105 -0.07228 -0.14931 0.10545
|
||
|
31 6PX -0.12448 -0.06292 -0.32449 -0.38554 0.69311
|
||
|
32 6PY 0.60296 -0.26172 -0.22565 -0.03758 0.00147
|
||
|
33 6PZ -0.02136 0.19418 -0.24657 -0.41335 0.54107
|
||
|
34 7PX -0.08479 -0.27179 -0.25756 -0.84780 1.49598
|
||
|
35 7PY 2.39817 -0.86220 -2.55160 -1.71823 0.52532
|
||
|
36 7PZ -0.81009 0.26670 -0.48642 -1.93015 0.81899
|
||
|
37 8D 0 -0.01834 0.01855 0.01255 -0.01532 -0.00602
|
||
|
38 8D+1 0.00566 -0.02128 0.00710 0.01203 -0.01876
|
||
|
39 8D-1 -0.00476 0.03510 0.01534 -0.01973 0.00177
|
||
|
40 8D+2 -0.04038 0.01283 0.00531 -0.00703 0.00075
|
||
|
41 8D-2 -0.02273 -0.00866 -0.03636 0.00707 0.00318
|
||
|
42 9D 0 -0.15109 -0.08381 0.03815 0.04658 0.01721
|
||
|
43 9D+1 -0.00682 0.16086 -0.07218 -0.06795 0.15870
|
||
|
44 9D-1 0.01556 -0.13649 -0.17177 0.28907 0.00444
|
||
|
45 9D+2 -0.22901 -0.07859 0.22293 -0.04341 0.02497
|
||
|
46 9D-2 0.09695 0.12736 0.14505 -0.03819 -0.06827
|
||
|
47 3 H 1S -0.03083 -0.03929 -0.00573 -0.03461 -0.03496
|
||
|
48 2S -0.82829 -0.67587 -0.07989 -2.07726 -1.84183
|
||
|
49 3S -1.34921 -0.14572 0.39062 -0.25391 -0.57665
|
||
|
50 4PX 0.01557 0.01147 0.01321 0.00962 0.01423
|
||
|
51 4PY -0.01571 -0.00638 0.02304 -0.01059 0.00198
|
||
|
52 4PZ 0.01208 0.00890 0.00629 0.01543 0.01374
|
||
|
53 5PX 0.09369 0.46032 0.25446 0.17376 0.80020
|
||
|
54 5PY -0.30451 -0.97852 0.27153 -0.74719 0.47891
|
||
|
55 5PZ 0.15155 0.41966 -1.05225 -0.01156 -0.23460
|
||
|
56 4 H 1S -0.02283 0.04820 -0.04621 -0.03961 -0.04007
|
||
|
57 2S -1.14211 1.36270 -1.21593 -1.77954 -2.20810
|
||
|
58 3S -0.46005 0.13479 0.03238 -0.70614 -0.00918
|
||
|
59 4PX -0.01243 0.00133 -0.00359 -0.01725 -0.02415
|
||
|
60 4PY -0.02374 0.00463 0.00863 0.00217 -0.00207
|
||
|
61 4PZ -0.00890 -0.01837 -0.00631 -0.00509 -0.01944
|
||
|
62 5PX -0.61655 0.44658 -0.37367 0.49143 0.26513
|
||
|
63 5PY -0.61998 0.00816 -0.74156 0.33120 0.29759
|
||
|
64 5PZ -0.04742 -0.32352 -0.20606 -0.73540 -0.52405
|
||
|
65 5 H 1S 0.03083 -0.03929 0.00573 0.03461 -0.03496
|
||
|
66 2S 0.82829 -0.67587 0.07989 2.07726 -1.84183
|
||
|
67 3S 1.34921 -0.14572 -0.39062 0.25391 -0.57665
|
||
|
68 4PX 0.01557 -0.01147 0.01321 0.00962 -0.01423
|
||
|
69 4PY -0.01571 0.00638 0.02304 -0.01059 -0.00198
|
||
|
70 4PZ -0.01208 0.00890 -0.00629 -0.01543 0.01374
|
||
|
71 5PX 0.09369 -0.46032 0.25446 0.17376 -0.80020
|
||
|
72 5PY -0.30451 0.97852 0.27153 -0.74719 -0.47891
|
||
|
73 5PZ -0.15155 0.41966 1.05225 0.01156 -0.23460
|
||
|
74 6 H 1S 0.02283 0.04820 0.04621 0.03961 -0.04007
|
||
|
75 2S 1.14211 1.36270 1.21593 1.77954 -2.20810
|
||
|
76 3S 0.46005 0.13479 -0.03238 0.70614 -0.00918
|
||
|
77 4PX -0.01243 -0.00133 -0.00359 -0.01725 0.02415
|
||
|
78 4PY -0.02374 -0.00463 0.00863 0.00217 0.00207
|
||
|
79 4PZ 0.00890 -0.01837 0.00631 0.00509 -0.01944
|
||
|
80 5PX -0.61655 -0.44658 -0.37367 0.49143 -0.26513
|
||
|
81 5PY -0.61998 -0.00816 -0.74156 0.33120 -0.29759
|
||
|
82 5PZ 0.04742 -0.32352 0.20606 0.73540 -0.52405
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.49272 0.53599 0.54772 0.61109 0.62638
|
||
|
1 1 N 1S -0.01180 -0.02385 -0.00969 -0.01740 0.08781
|
||
|
2 2S 0.00839 -0.01092 0.01259 0.04882 0.00518
|
||
|
3 3S 0.34915 0.84284 0.30440 0.01766 -3.09584
|
||
|
4 4S -0.28636 1.72619 3.97583 1.31682 -2.42633
|
||
|
5 5PX 0.07701 -0.00819 -0.12711 -0.08057 0.03073
|
||
|
6 5PY -0.08257 0.04654 0.04194 -0.26350 -0.06997
|
||
|
7 5PZ 0.03761 0.08904 -0.02596 -0.06153 0.01367
|
||
|
8 6PX 0.10485 0.07504 -0.45824 -0.88928 0.51352
|
||
|
9 6PY -0.41759 0.25631 0.68159 -0.78698 -0.40550
|
||
|
10 6PZ 0.23997 0.29752 -0.15042 -0.42664 0.14439
|
||
|
11 7PX 1.88664 0.49784 -1.52364 -0.82722 0.64405
|
||
|
12 7PY -1.31792 0.51391 -0.65838 -1.69791 -0.43206
|
||
|
13 7PZ 0.51164 1.08778 -1.07049 -1.79532 0.60462
|
||
|
14 8D 0 0.00591 0.02120 -0.01992 -0.02111 0.00840
|
||
|
15 8D+1 -0.00368 0.00674 -0.00059 -0.00545 -0.00154
|
||
|
16 8D-1 -0.00840 0.01008 -0.00679 0.00629 -0.00080
|
||
|
17 8D+2 -0.03329 -0.00376 0.01511 0.00519 -0.00853
|
||
|
18 8D-2 -0.01499 0.00881 -0.00587 -0.00567 0.00308
|
||
|
19 9D 0 -0.01584 -0.00454 0.13983 0.09431 0.14462
|
||
|
20 9D+1 0.02208 -0.04147 -0.00507 0.02887 -0.02764
|
||
|
21 9D-1 0.02475 0.00539 0.13461 -0.31295 0.03473
|
||
|
22 9D+2 0.03203 0.01037 0.08635 0.30062 0.00426
|
||
|
23 9D-2 0.26269 -0.16416 0.01638 -0.00136 0.08817
|
||
|
24 2 N 1S -0.01180 -0.02385 0.00969 0.01740 0.08781
|
||
|
25 2S 0.00839 -0.01092 -0.01259 -0.04882 0.00518
|
||
|
26 3S 0.34915 0.84284 -0.30440 -0.01766 -3.09584
|
||
|
27 4S -0.28636 1.72619 -3.97583 -1.31682 -2.42633
|
||
|
28 5PX -0.07701 0.00819 -0.12711 -0.08057 -0.03073
|
||
|
29 5PY 0.08257 -0.04654 0.04194 -0.26350 0.06997
|
||
|
30 5PZ 0.03761 0.08904 0.02596 0.06153 0.01367
|
||
|
31 6PX -0.10485 -0.07504 -0.45824 -0.88928 -0.51352
|
||
|
32 6PY 0.41759 -0.25631 0.68159 -0.78698 0.40550
|
||
|
33 6PZ 0.23997 0.29752 0.15042 0.42664 0.14439
|
||
|
34 7PX -1.88664 -0.49784 -1.52364 -0.82722 -0.64405
|
||
|
35 7PY 1.31792 -0.51391 -0.65838 -1.69791 0.43206
|
||
|
36 7PZ 0.51164 1.08778 1.07049 1.79532 0.60462
|
||
|
37 8D 0 0.00591 0.02120 0.01992 0.02111 0.00840
|
||
|
38 8D+1 0.00368 -0.00674 -0.00059 -0.00545 0.00154
|
||
|
39 8D-1 0.00840 -0.01008 -0.00679 0.00629 0.00080
|
||
|
40 8D+2 -0.03329 -0.00376 -0.01511 -0.00519 -0.00853
|
||
|
41 8D-2 -0.01499 0.00881 0.00587 0.00567 0.00308
|
||
|
42 9D 0 -0.01584 -0.00454 -0.13983 -0.09431 0.14462
|
||
|
43 9D+1 -0.02208 0.04147 -0.00507 0.02887 0.02764
|
||
|
44 9D-1 -0.02475 -0.00539 0.13461 -0.31295 -0.03473
|
||
|
45 9D+2 0.03203 0.01037 -0.08635 -0.30062 0.00426
|
||
|
46 9D-2 0.26269 -0.16416 -0.01638 0.00136 0.08817
|
||
|
47 3 H 1S -0.02831 0.00835 -0.03055 0.01438 0.07679
|
||
|
48 2S -0.85478 -0.65859 -1.26843 3.73832 0.61616
|
||
|
49 3S -0.43746 -0.89747 0.99255 1.64283 -0.22051
|
||
|
50 4PX -0.00125 0.02646 -0.02104 -0.00121 0.00188
|
||
|
51 4PY 0.00050 0.00264 -0.00865 -0.00724 -0.00358
|
||
|
52 4PZ 0.00029 0.01986 -0.00092 -0.01696 0.01196
|
||
|
53 5PX -0.46637 -1.11539 1.53686 -0.41361 -0.24940
|
||
|
54 5PY 0.32207 0.20941 -0.12089 0.84981 -0.02550
|
||
|
55 5PZ 0.21830 -0.25502 0.57112 -1.57994 -0.88064
|
||
|
56 4 H 1S -0.03812 -0.01871 -0.03564 -0.00645 0.06213
|
||
|
57 2S 0.74500 -1.70180 -1.33174 -3.19910 3.43179
|
||
|
58 3S 0.55653 0.47864 -1.35351 -0.60907 1.00587
|
||
|
59 4PX 0.01858 -0.00297 -0.01830 -0.01759 0.01621
|
||
|
60 4PY 0.00489 -0.00366 -0.00768 -0.00126 -0.00280
|
||
|
61 4PZ 0.00882 0.01567 -0.02048 0.00883 0.00644
|
||
|
62 5PX 0.10543 -0.73544 0.17811 -1.08661 1.72641
|
||
|
63 5PY 1.38205 -0.52634 0.50590 0.87021 -0.43385
|
||
|
64 5PZ -0.36464 -1.44130 1.14063 -0.42053 -0.15798
|
||
|
65 5 H 1S -0.02831 0.00835 0.03055 -0.01438 0.07679
|
||
|
66 2S -0.85478 -0.65859 1.26843 -3.73832 0.61616
|
||
|
67 3S -0.43746 -0.89747 -0.99255 -1.64283 -0.22051
|
||
|
68 4PX 0.00125 -0.02646 -0.02104 -0.00121 -0.00188
|
||
|
69 4PY -0.00050 -0.00264 -0.00865 -0.00724 0.00358
|
||
|
70 4PZ 0.00029 0.01986 0.00092 0.01696 0.01196
|
||
|
71 5PX 0.46637 1.11539 1.53686 -0.41361 0.24940
|
||
|
72 5PY -0.32207 -0.20941 -0.12089 0.84981 0.02550
|
||
|
73 5PZ 0.21830 -0.25502 -0.57112 1.57994 -0.88064
|
||
|
74 6 H 1S -0.03812 -0.01871 0.03564 0.00645 0.06213
|
||
|
75 2S 0.74500 -1.70180 1.33174 3.19910 3.43179
|
||
|
76 3S 0.55653 0.47864 1.35351 0.60907 1.00587
|
||
|
77 4PX -0.01858 0.00297 -0.01830 -0.01759 -0.01621
|
||
|
78 4PY -0.00489 0.00366 -0.00768 -0.00126 0.00280
|
||
|
79 4PZ 0.00882 0.01567 0.02048 -0.00883 0.00644
|
||
|
80 5PX -0.10543 0.73544 0.17811 -1.08661 -1.72641
|
||
|
81 5PY -1.38205 0.52634 0.50590 0.87021 0.43385
|
||
|
82 5PZ -0.36464 -1.44130 -1.14063 0.42053 -0.15798
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.65731 0.66051 0.66427 0.68707 0.75578
|
||
|
1 1 N 1S 0.05389 0.01529 0.01065 0.00811 0.01752
|
||
|
2 2S -0.04863 0.00826 0.02253 0.02308 -0.02354
|
||
|
3 3S -1.78313 -1.11845 -0.69380 -0.64322 -0.37484
|
||
|
4 4S -4.95158 0.31027 -0.16435 -0.91568 4.21764
|
||
|
5 5PX -0.04012 0.10414 -0.10453 0.12903 0.08765
|
||
|
6 5PY 0.04764 -0.21065 -0.03349 0.00118 0.04906
|
||
|
7 5PZ -0.11927 0.02565 -0.12205 0.08014 0.15511
|
||
|
8 6PX -0.52621 1.21980 -1.23150 0.07827 -0.22499
|
||
|
9 6PY -1.28631 -2.12991 -0.19889 -0.09480 1.15767
|
||
|
10 6PZ -1.46851 0.45702 -1.51174 -0.16185 0.14773
|
||
|
11 7PX -0.59667 0.36834 -0.97939 -0.40068 -0.63080
|
||
|
12 7PY 1.48082 -1.18139 -0.48242 -0.34888 -0.66398
|
||
|
13 7PZ -0.54029 0.17863 -0.65743 -0.28514 -0.68837
|
||
|
14 8D 0 -0.01121 0.00713 -0.01021 -0.02020 -0.02143
|
||
|
15 8D+1 0.00222 0.00243 0.00002 -0.00310 0.00216
|
||
|
16 8D-1 -0.01146 -0.00752 -0.01192 -0.02758 -0.00888
|
||
|
17 8D+2 0.01250 -0.00906 -0.00001 0.01281 0.01948
|
||
|
18 8D-2 -0.00543 0.01583 0.00793 -0.00849 -0.02938
|
||
|
19 9D 0 -0.41288 -0.08773 -0.24423 -0.56744 -0.34775
|
||
|
20 9D+1 0.08373 -0.03181 -0.06831 -0.05286 0.20782
|
||
|
21 9D-1 0.05566 -0.01118 -0.08414 -0.28164 -0.04195
|
||
|
22 9D+2 -0.37266 -0.34554 0.02322 0.19757 0.63786
|
||
|
23 9D-2 -0.03030 0.00202 -0.18765 0.01246 -0.44717
|
||
|
24 2 N 1S -0.05389 -0.01529 0.01065 0.00811 -0.01752
|
||
|
25 2S 0.04863 -0.00826 0.02253 0.02308 0.02354
|
||
|
26 3S 1.78313 1.11845 -0.69380 -0.64322 0.37484
|
||
|
27 4S 4.95158 -0.31027 -0.16435 -0.91568 -4.21764
|
||
|
28 5PX -0.04012 0.10414 0.10453 -0.12903 0.08765
|
||
|
29 5PY 0.04764 -0.21065 0.03349 -0.00118 0.04906
|
||
|
30 5PZ 0.11927 -0.02565 -0.12205 0.08014 -0.15511
|
||
|
31 6PX -0.52621 1.21980 1.23150 -0.07827 -0.22499
|
||
|
32 6PY -1.28631 -2.12991 0.19889 0.09480 1.15767
|
||
|
33 6PZ 1.46851 -0.45702 -1.51174 -0.16185 -0.14773
|
||
|
34 7PX -0.59667 0.36834 0.97939 0.40068 -0.63080
|
||
|
35 7PY 1.48082 -1.18139 0.48242 0.34888 -0.66398
|
||
|
36 7PZ 0.54029 -0.17863 -0.65743 -0.28514 0.68837
|
||
|
37 8D 0 0.01121 -0.00713 -0.01021 -0.02020 0.02143
|
||
|
38 8D+1 0.00222 0.00243 -0.00002 0.00310 0.00216
|
||
|
39 8D-1 -0.01146 -0.00752 0.01192 0.02758 -0.00888
|
||
|
40 8D+2 -0.01250 0.00906 -0.00001 0.01281 -0.01948
|
||
|
41 8D-2 0.00543 -0.01583 0.00793 -0.00849 0.02938
|
||
|
42 9D 0 0.41288 0.08773 -0.24423 -0.56744 0.34775
|
||
|
43 9D+1 0.08373 -0.03181 0.06831 0.05286 0.20782
|
||
|
44 9D-1 0.05566 -0.01118 0.08414 0.28164 -0.04195
|
||
|
45 9D+2 0.37266 0.34554 0.02322 0.19757 -0.63786
|
||
|
46 9D-2 0.03030 -0.00202 -0.18765 0.01246 0.44717
|
||
|
47 3 H 1S 0.14498 0.02533 0.05893 -0.22467 -0.13433
|
||
|
48 2S 6.70453 -1.58571 6.46020 1.48439 -0.87016
|
||
|
49 3S 0.63755 0.33936 0.89467 0.00551 0.12162
|
||
|
50 4PX 0.00362 -0.01545 0.00520 0.00404 0.00483
|
||
|
51 4PY 0.01182 0.01070 -0.01711 -0.03202 -0.04394
|
||
|
52 4PZ -0.03109 0.01132 -0.01824 -0.06319 -0.04012
|
||
|
53 5PX -1.03545 0.98805 -1.15025 -0.33963 0.08165
|
||
|
54 5PY -2.54376 0.28401 -0.87008 0.19047 0.55238
|
||
|
55 5PZ -2.27545 0.19103 -2.94426 0.10835 0.58763
|
||
|
56 4 H 1S 0.06828 0.11046 -0.08609 0.13091 0.27440
|
||
|
57 2S -1.78631 5.85274 -6.07174 -0.10968 -1.87142
|
||
|
58 3S -0.56585 0.80497 -0.76829 0.23068 -0.35333
|
||
|
59 4PX -0.01434 0.01849 -0.01501 -0.04078 -0.07474
|
||
|
60 4PY 0.03009 -0.00333 -0.00449 0.02212 0.03917
|
||
|
61 4PZ 0.00032 -0.00692 0.00995 0.01083 -0.00058
|
||
|
62 5PX -0.38020 2.82744 -2.35430 0.47466 0.17835
|
||
|
63 5PY -0.38106 -0.63440 0.75158 -0.16623 -0.42868
|
||
|
64 5PZ -0.22711 1.16465 -1.30575 -0.27448 0.07123
|
||
|
65 5 H 1S -0.14498 -0.02533 0.05893 -0.22467 0.13433
|
||
|
66 2S -6.70453 1.58571 6.46020 1.48439 0.87016
|
||
|
67 3S -0.63755 -0.33936 0.89467 0.00551 -0.12162
|
||
|
68 4PX 0.00362 -0.01545 -0.00520 -0.00404 0.00483
|
||
|
69 4PY 0.01182 0.01070 0.01711 0.03202 -0.04394
|
||
|
70 4PZ 0.03109 -0.01132 -0.01824 -0.06319 0.04012
|
||
|
71 5PX -1.03545 0.98805 1.15025 0.33963 0.08165
|
||
|
72 5PY -2.54376 0.28401 0.87008 -0.19047 0.55238
|
||
|
73 5PZ 2.27545 -0.19103 -2.94426 0.10835 -0.58763
|
||
|
74 6 H 1S -0.06828 -0.11046 -0.08609 0.13091 -0.27440
|
||
|
75 2S 1.78631 -5.85274 -6.07174 -0.10968 1.87142
|
||
|
76 3S 0.56585 -0.80497 -0.76829 0.23068 0.35333
|
||
|
77 4PX -0.01434 0.01849 0.01501 0.04078 -0.07474
|
||
|
78 4PY 0.03009 -0.00333 0.00449 -0.02212 0.03917
|
||
|
79 4PZ -0.00032 0.00692 0.00995 0.01083 0.00058
|
||
|
80 5PX -0.38020 2.82744 2.35430 -0.47466 0.17835
|
||
|
81 5PY -0.38106 -0.63440 -0.75158 0.16623 -0.42868
|
||
|
82 5PZ 0.22711 -1.16465 -1.30575 -0.27448 -0.07123
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.81451 0.84948 0.91384 0.94394 0.96036
|
||
|
1 1 N 1S 0.01326 -0.00161 0.10164 0.00333 -0.04707
|
||
|
2 2S -0.03381 0.07109 -0.02761 0.06271 0.02188
|
||
|
3 3S -0.06699 -0.98099 -3.79240 -1.49791 1.56648
|
||
|
4 4S 7.69950 -2.46322 -4.07689 -1.24469 4.05897
|
||
|
5 5PX -0.01743 -0.05538 -0.03353 -0.07137 -0.05034
|
||
|
6 5PY 0.01226 0.03807 0.08417 -0.04737 -0.05786
|
||
|
7 5PZ -0.07940 0.00743 -0.01703 0.02035 -0.04502
|
||
|
8 6PX 0.12309 0.36821 -0.31197 0.46024 -0.40309
|
||
|
9 6PY 1.69308 0.10721 4.52780 0.43268 -2.42537
|
||
|
10 6PZ 0.31657 -0.09564 0.49154 0.52241 -0.34828
|
||
|
11 7PX 0.18472 0.15175 -0.31934 0.09331 0.20809
|
||
|
12 7PY -1.74029 0.07751 2.05322 0.51505 -1.00365
|
||
|
13 7PZ 0.39044 -0.29268 0.95798 -0.08490 0.21341
|
||
|
14 8D 0 0.01037 -0.00508 0.00471 0.02442 -0.00232
|
||
|
15 8D+1 0.00703 -0.01336 0.01543 -0.00435 -0.00957
|
||
|
16 8D-1 0.01337 -0.01099 0.01956 0.01026 -0.00973
|
||
|
17 8D+2 -0.00009 0.00271 0.00501 -0.00590 0.00568
|
||
|
18 8D-2 0.00372 0.00533 -0.00712 0.01272 0.00781
|
||
|
19 9D 0 0.68023 0.20779 1.27372 -0.58356 -0.10387
|
||
|
20 9D+1 0.84758 -0.39207 -0.34487 -0.65428 -0.14252
|
||
|
21 9D-1 0.15661 -0.52393 -0.10890 0.58109 0.13958
|
||
|
22 9D+2 0.40188 -0.65342 1.48459 -0.68003 -1.21290
|
||
|
23 9D-2 0.02502 0.00003 -0.29428 -0.11301 -0.78857
|
||
|
24 2 N 1S -0.01326 -0.00161 -0.10164 0.00333 0.04707
|
||
|
25 2S 0.03381 0.07109 0.02761 0.06271 -0.02188
|
||
|
26 3S 0.06699 -0.98099 3.79240 -1.49791 -1.56648
|
||
|
27 4S -7.69950 -2.46322 4.07689 -1.24469 -4.05897
|
||
|
28 5PX -0.01743 0.05538 -0.03353 0.07137 -0.05034
|
||
|
29 5PY 0.01226 -0.03807 0.08417 0.04737 -0.05786
|
||
|
30 5PZ 0.07940 0.00743 0.01703 0.02035 0.04502
|
||
|
31 6PX 0.12309 -0.36821 -0.31197 -0.46024 -0.40309
|
||
|
32 6PY 1.69308 -0.10721 4.52780 -0.43268 -2.42537
|
||
|
33 6PZ -0.31657 -0.09564 -0.49154 0.52241 0.34828
|
||
|
34 7PX 0.18472 -0.15175 -0.31934 -0.09331 0.20809
|
||
|
35 7PY -1.74029 -0.07751 2.05322 -0.51505 -1.00365
|
||
|
36 7PZ -0.39044 -0.29268 -0.95798 -0.08490 -0.21341
|
||
|
37 8D 0 -0.01037 -0.00508 -0.00471 0.02442 0.00232
|
||
|
38 8D+1 0.00703 0.01336 0.01543 0.00435 -0.00957
|
||
|
39 8D-1 0.01337 0.01099 0.01956 -0.01026 -0.00973
|
||
|
40 8D+2 0.00009 0.00271 -0.00501 -0.00590 -0.00568
|
||
|
41 8D-2 -0.00372 0.00533 0.00712 0.01272 -0.00781
|
||
|
42 9D 0 -0.68023 0.20779 -1.27372 -0.58356 0.10387
|
||
|
43 9D+1 0.84758 0.39207 -0.34487 0.65428 -0.14252
|
||
|
44 9D-1 0.15661 0.52393 -0.10890 -0.58109 0.13958
|
||
|
45 9D+2 -0.40188 -0.65342 -1.48459 -0.68003 1.21290
|
||
|
46 9D-2 -0.02502 0.00003 0.29428 -0.11301 0.78857
|
||
|
47 3 H 1S 0.19174 -0.19875 0.17351 -0.01190 -0.03860
|
||
|
48 2S -4.14320 0.71077 -2.19305 -0.44100 1.57989
|
||
|
49 3S -0.11562 0.21669 -0.50722 0.12885 -0.18686
|
||
|
50 4PX 0.02046 -0.02232 0.02462 -0.01158 -0.02205
|
||
|
51 4PY 0.01503 -0.03553 0.02245 0.02388 -0.00858
|
||
|
52 4PZ 0.07209 -0.03478 0.06254 0.00174 -0.00903
|
||
|
53 5PX 0.00666 0.58249 0.57348 0.66880 0.07827
|
||
|
54 5PY 1.04132 0.33905 0.58933 -0.74110 -0.52132
|
||
|
55 5PZ 0.73238 0.33176 0.09296 0.65803 -0.99568
|
||
|
56 4 H 1S 0.06793 -0.16126 0.13071 -0.17042 -0.11428
|
||
|
57 2S -0.92768 3.20471 -1.08881 3.18221 0.10327
|
||
|
58 3S 0.16672 0.16123 -0.34097 0.01840 0.23867
|
||
|
59 4PX -0.01040 0.06179 -0.03359 0.05484 0.04510
|
||
|
60 4PY -0.02084 -0.01065 -0.00516 -0.05717 0.02167
|
||
|
61 4PZ -0.02232 0.01552 -0.02455 0.00469 0.01706
|
||
|
62 5PX -0.30037 0.31798 -0.21649 0.93492 -0.26311
|
||
|
63 5PY 0.26215 -0.98571 -0.06756 -0.70056 -0.90383
|
||
|
64 5PZ 0.66838 0.42845 -0.23131 -0.07780 -0.04563
|
||
|
65 5 H 1S -0.19174 -0.19875 -0.17351 -0.01190 0.03860
|
||
|
66 2S 4.14320 0.71077 2.19305 -0.44100 -1.57989
|
||
|
67 3S 0.11562 0.21669 0.50722 0.12885 0.18686
|
||
|
68 4PX 0.02046 0.02232 0.02462 0.01158 -0.02205
|
||
|
69 4PY 0.01503 0.03553 0.02245 -0.02388 -0.00858
|
||
|
70 4PZ -0.07209 -0.03478 -0.06254 0.00174 0.00903
|
||
|
71 5PX 0.00666 -0.58249 0.57348 -0.66880 0.07827
|
||
|
72 5PY 1.04132 -0.33905 0.58933 0.74110 -0.52132
|
||
|
73 5PZ -0.73238 0.33176 -0.09296 0.65803 0.99568
|
||
|
74 6 H 1S -0.06793 -0.16126 -0.13071 -0.17042 0.11428
|
||
|
75 2S 0.92768 3.20471 1.08881 3.18221 -0.10327
|
||
|
76 3S -0.16672 0.16123 0.34097 0.01840 -0.23867
|
||
|
77 4PX -0.01040 -0.06179 -0.03359 -0.05484 0.04510
|
||
|
78 4PY -0.02084 0.01065 -0.00516 0.05717 0.02167
|
||
|
79 4PZ 0.02232 0.01552 0.02455 0.00469 -0.01706
|
||
|
80 5PX -0.30037 -0.31798 -0.21649 -0.93492 -0.26311
|
||
|
81 5PY 0.26215 0.98571 -0.06756 0.70056 -0.90383
|
||
|
82 5PZ -0.66838 0.42845 0.23131 -0.07780 0.04563
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.96195 1.08302 1.11727 1.20745 1.25358
|
||
|
1 1 N 1S -0.00021 0.01675 -0.00613 -0.00081 -0.00694
|
||
|
2 2S -0.02347 -0.10866 0.01244 0.05313 0.23129
|
||
|
3 3S 0.90425 0.07711 -0.12886 -0.19156 -1.35550
|
||
|
4 4S -0.79732 -0.78963 5.42129 -0.64683 -2.06555
|
||
|
5 5PX -0.07774 -0.18182 0.09565 -0.40854 -0.10773
|
||
|
6 5PY 0.09983 -0.16687 0.15753 0.07148 0.28495
|
||
|
7 5PZ 0.06021 0.07208 -0.23298 -0.20858 0.24732
|
||
|
8 6PX -0.42175 -0.44254 0.28305 1.68729 -0.13437
|
||
|
9 6PY -0.46245 0.09990 -0.03656 -0.17378 -0.59022
|
||
|
10 6PZ 0.00909 0.24467 -0.40027 0.53776 -0.44552
|
||
|
11 7PX 0.10104 0.55910 -0.14724 0.78730 0.99862
|
||
|
12 7PY -0.30268 -0.17956 -0.58911 -0.14001 -0.19564
|
||
|
13 7PZ 0.14778 0.14464 0.96903 0.09900 -0.41818
|
||
|
14 8D 0 -0.01207 0.01606 -0.00442 0.09270 -0.04536
|
||
|
15 8D+1 0.00332 0.02114 -0.00566 -0.02138 -0.06895
|
||
|
16 8D-1 -0.01315 0.03476 -0.04020 0.05679 -0.07955
|
||
|
17 8D+2 -0.01892 0.00780 -0.03115 -0.08080 -0.00431
|
||
|
18 8D-2 -0.00756 -0.04408 0.01286 0.06056 -0.00059
|
||
|
19 9D 0 0.32339 -0.11541 -0.15853 -0.18523 0.07334
|
||
|
20 9D+1 -0.91071 0.07917 -0.20771 0.32461 0.75333
|
||
|
21 9D-1 0.09706 -0.03598 2.08513 -0.26880 0.27346
|
||
|
22 9D+2 0.79377 -0.03188 0.23270 0.28556 0.04559
|
||
|
23 9D-2 0.27732 2.01020 0.04550 -0.52524 0.89305
|
||
|
24 2 N 1S -0.00021 0.01675 0.00613 -0.00081 -0.00694
|
||
|
25 2S -0.02347 -0.10866 -0.01244 0.05313 0.23129
|
||
|
26 3S 0.90425 0.07711 0.12886 -0.19156 -1.35550
|
||
|
27 4S -0.79732 -0.78963 -5.42129 -0.64683 -2.06555
|
||
|
28 5PX 0.07774 0.18182 0.09565 0.40854 0.10773
|
||
|
29 5PY -0.09983 0.16687 0.15753 -0.07148 -0.28495
|
||
|
30 5PZ 0.06021 0.07208 0.23298 -0.20858 0.24732
|
||
|
31 6PX 0.42175 0.44254 0.28305 -1.68729 0.13437
|
||
|
32 6PY 0.46245 -0.09990 -0.03656 0.17378 0.59022
|
||
|
33 6PZ 0.00909 0.24467 0.40027 0.53776 -0.44552
|
||
|
34 7PX -0.10104 -0.55910 -0.14724 -0.78730 -0.99862
|
||
|
35 7PY 0.30268 0.17956 -0.58911 0.14001 0.19564
|
||
|
36 7PZ 0.14778 0.14464 -0.96903 0.09900 -0.41818
|
||
|
37 8D 0 -0.01207 0.01606 0.00442 0.09270 -0.04536
|
||
|
38 8D+1 -0.00332 -0.02114 -0.00566 0.02138 0.06895
|
||
|
39 8D-1 0.01315 -0.03476 -0.04020 -0.05679 0.07955
|
||
|
40 8D+2 -0.01892 0.00780 0.03115 -0.08080 -0.00431
|
||
|
41 8D-2 -0.00756 -0.04408 -0.01286 0.06056 -0.00059
|
||
|
42 9D 0 0.32339 -0.11541 0.15853 -0.18523 0.07334
|
||
|
43 9D+1 0.91071 -0.07917 -0.20771 -0.32461 -0.75333
|
||
|
44 9D-1 -0.09706 0.03598 2.08513 0.26880 -0.27346
|
||
|
45 9D+2 0.79377 -0.03188 -0.23270 0.28556 0.04559
|
||
|
46 9D-2 0.27732 2.01020 -0.04550 -0.52524 0.89305
|
||
|
47 3 H 1S -0.13071 0.29288 -0.02203 0.18610 -0.53554
|
||
|
48 2S 0.98412 -2.34207 -3.46443 -1.59787 1.58605
|
||
|
49 3S -0.06162 -0.10049 -0.45598 -0.00737 0.21013
|
||
|
50 4PX -0.01995 0.00903 0.00731 -0.01548 -0.06621
|
||
|
51 4PY -0.01487 0.03740 0.00263 0.07869 -0.07444
|
||
|
52 4PZ -0.03715 0.08584 0.01466 0.15367 -0.28098
|
||
|
53 5PX 0.20461 0.02929 0.67156 -0.22620 -0.43655
|
||
|
54 5PY 0.16077 0.07692 -0.35330 0.39502 -0.23067
|
||
|
55 5PZ -0.35820 1.17133 0.85547 0.73502 -0.03654
|
||
|
56 4 H 1S -0.09261 0.13587 -0.08157 -0.37679 -0.31116
|
||
|
57 2S -0.57090 2.96170 1.62695 2.56684 2.07725
|
||
|
58 3S 0.23240 0.31335 -0.16982 0.12073 0.14605
|
||
|
59 4PX 0.03301 -0.02077 0.03522 0.29381 0.13465
|
||
|
60 4PY 0.00562 0.03886 0.00964 -0.16014 -0.01146
|
||
|
61 4PZ 0.01390 -0.00354 0.00407 0.02541 0.06213
|
||
|
62 5PX -0.21853 0.96185 1.29952 0.72449 0.28943
|
||
|
63 5PY 0.91285 0.14039 -0.13975 -0.06044 0.34489
|
||
|
64 5PZ -0.64807 0.61145 -0.04880 0.24882 0.45722
|
||
|
65 5 H 1S -0.13071 0.29288 0.02203 0.18610 -0.53554
|
||
|
66 2S 0.98412 -2.34207 3.46443 -1.59787 1.58605
|
||
|
67 3S -0.06162 -0.10049 0.45598 -0.00737 0.21013
|
||
|
68 4PX 0.01995 -0.00903 0.00731 0.01548 0.06621
|
||
|
69 4PY 0.01487 -0.03740 0.00263 -0.07869 0.07444
|
||
|
70 4PZ -0.03715 0.08584 -0.01466 0.15367 -0.28098
|
||
|
71 5PX -0.20461 -0.02929 0.67156 0.22620 0.43655
|
||
|
72 5PY -0.16077 -0.07692 -0.35330 -0.39502 0.23067
|
||
|
73 5PZ -0.35820 1.17133 -0.85547 0.73502 -0.03654
|
||
|
74 6 H 1S -0.09261 0.13587 0.08157 -0.37679 -0.31116
|
||
|
75 2S -0.57090 2.96170 -1.62695 2.56684 2.07725
|
||
|
76 3S 0.23240 0.31335 0.16982 0.12073 0.14605
|
||
|
77 4PX -0.03301 0.02077 0.03522 -0.29381 -0.13465
|
||
|
78 4PY -0.00562 -0.03886 0.00964 0.16014 0.01146
|
||
|
79 4PZ 0.01390 -0.00354 -0.00407 0.02541 0.06213
|
||
|
80 5PX 0.21853 -0.96185 1.29952 -0.72449 -0.28943
|
||
|
81 5PY -0.91285 -0.14039 -0.13975 0.06044 -0.34489
|
||
|
82 5PZ -0.64807 0.61145 0.04880 0.24882 0.45722
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.26603 1.43456 1.46407 1.46807 1.79689
|
||
|
1 1 N 1S -0.01431 -0.03331 0.01660 0.02210 0.00116
|
||
|
2 2S -0.20183 -0.01106 -0.15912 0.06918 -0.21588
|
||
|
3 3S 2.55524 1.50191 0.05254 -1.50022 -1.36314
|
||
|
4 4S 7.89023 4.27256 -1.02549 -3.85255 -0.24039
|
||
|
5 5PX 0.13348 0.07907 -0.33370 -0.60639 0.06356
|
||
|
6 5PY -0.35234 0.43799 -0.22941 -0.21206 0.47786
|
||
|
7 5PZ -0.27208 -0.43928 0.55922 -0.08399 0.15179
|
||
|
8 6PX -0.30307 0.09481 1.31175 2.11488 -0.02397
|
||
|
9 6PY -0.13033 -2.91235 0.34798 2.03729 -0.97482
|
||
|
10 6PZ 0.89094 2.33520 -1.62442 1.09971 -1.15281
|
||
|
11 7PX -0.26310 0.20800 -0.34767 1.06321 -0.31391
|
||
|
12 7PY -1.35096 -1.86868 0.36351 1.17845 -0.56639
|
||
|
13 7PZ 1.00551 -0.14295 -0.53624 0.94825 -0.32277
|
||
|
14 8D 0 0.06830 0.04186 -0.01482 0.08940 0.16059
|
||
|
15 8D+1 0.06538 0.00663 0.01464 -0.01270 0.05162
|
||
|
16 8D-1 0.05329 0.05053 -0.01629 0.04169 0.08573
|
||
|
17 8D+2 0.08955 -0.08681 -0.02100 -0.04418 0.18899
|
||
|
18 8D-2 -0.04502 0.01924 0.00070 0.05165 0.02230
|
||
|
19 9D 0 -0.55151 -0.33209 -0.05633 -0.16278 -0.72526
|
||
|
20 9D+1 -0.34409 -0.00975 0.01846 0.10562 -0.44018
|
||
|
21 9D-1 -0.02234 -1.61084 -0.13028 0.14726 -0.31639
|
||
|
22 9D+2 -0.69962 -0.04178 -0.13279 0.64353 -0.79332
|
||
|
23 9D-2 0.00276 -0.12666 -1.16907 -0.10656 -0.53943
|
||
|
24 2 N 1S 0.01431 0.03331 0.01660 -0.02210 0.00116
|
||
|
25 2S 0.20183 0.01106 -0.15912 -0.06918 -0.21588
|
||
|
26 3S -2.55524 -1.50191 0.05254 1.50022 -1.36314
|
||
|
27 4S -7.89023 -4.27256 -1.02549 3.85255 -0.24039
|
||
|
28 5PX 0.13348 0.07907 0.33370 -0.60639 -0.06356
|
||
|
29 5PY -0.35234 0.43799 0.22941 -0.21206 -0.47786
|
||
|
30 5PZ 0.27208 0.43928 0.55922 0.08399 0.15179
|
||
|
31 6PX -0.30307 0.09481 -1.31175 2.11488 0.02397
|
||
|
32 6PY -0.13033 -2.91235 -0.34798 2.03729 0.97482
|
||
|
33 6PZ -0.89094 -2.33520 -1.62442 -1.09971 -1.15281
|
||
|
34 7PX -0.26310 0.20800 0.34767 1.06321 0.31391
|
||
|
35 7PY -1.35096 -1.86868 -0.36351 1.17845 0.56639
|
||
|
36 7PZ -1.00551 0.14295 -0.53624 -0.94825 -0.32277
|
||
|
37 8D 0 -0.06830 -0.04186 -0.01482 -0.08940 0.16059
|
||
|
38 8D+1 0.06538 0.00663 -0.01464 -0.01270 -0.05162
|
||
|
39 8D-1 0.05329 0.05053 0.01629 0.04169 -0.08573
|
||
|
40 8D+2 -0.08955 0.08681 -0.02100 0.04418 0.18899
|
||
|
41 8D-2 0.04502 -0.01924 0.00070 -0.05165 0.02230
|
||
|
42 9D 0 0.55151 0.33209 -0.05633 0.16278 -0.72526
|
||
|
43 9D+1 -0.34409 -0.00975 -0.01846 0.10562 0.44018
|
||
|
44 9D-1 -0.02234 -1.61084 0.13028 0.14726 0.31639
|
||
|
45 9D+2 0.69962 0.04178 -0.13279 -0.64353 -0.79332
|
||
|
46 9D-2 -0.00276 0.12666 -1.16907 0.10656 -0.53943
|
||
|
47 3 H 1S 0.44472 0.11947 0.18273 0.04700 0.77129
|
||
|
48 2S -2.52799 -0.51018 2.94968 -4.61808 2.07056
|
||
|
49 3S -0.18308 0.26159 0.38237 -0.91059 0.25356
|
||
|
50 4PX 0.09388 0.04262 0.00265 0.01718 -0.06124
|
||
|
51 4PY 0.07210 0.09250 -0.04239 0.06340 -0.23263
|
||
|
52 4PZ 0.26704 0.14668 -0.05953 0.15575 0.05291
|
||
|
53 5PX 0.21938 0.12576 -0.37395 0.17362 0.04854
|
||
|
54 5PY -0.22775 1.07146 -0.49796 0.78522 -0.06607
|
||
|
55 5PZ 0.51528 -0.29644 -0.67531 1.69857 -0.64124
|
||
|
56 4 H 1S 0.42584 -0.13851 0.25169 -0.19763 0.23054
|
||
|
57 2S -1.67514 1.27023 -1.78974 4.76830 -1.30481
|
||
|
58 3S -0.15305 0.34651 -0.19767 0.78947 -0.18489
|
||
|
59 4PX -0.18357 0.15324 0.01918 0.29398 -0.10189
|
||
|
60 4PY 0.00587 0.04561 0.02583 -0.03807 -0.35808
|
||
|
61 4PZ -0.08735 0.00133 -0.00617 0.07117 -0.11938
|
||
|
62 5PX -0.22026 0.55980 -1.13463 1.27740 -0.46511
|
||
|
63 5PY -0.05891 -0.02998 -0.24910 -0.78275 0.36023
|
||
|
64 5PZ -0.44550 0.00262 0.07269 0.34568 -0.05373
|
||
|
65 5 H 1S -0.44472 -0.11947 0.18273 -0.04700 0.77129
|
||
|
66 2S 2.52799 0.51018 2.94968 4.61808 2.07056
|
||
|
67 3S 0.18308 -0.26159 0.38237 0.91059 0.25356
|
||
|
68 4PX 0.09388 0.04262 -0.00265 0.01718 0.06124
|
||
|
69 4PY 0.07210 0.09250 0.04239 0.06340 0.23263
|
||
|
70 4PZ -0.26704 -0.14668 -0.05953 -0.15575 0.05291
|
||
|
71 5PX 0.21938 0.12576 0.37395 0.17362 -0.04854
|
||
|
72 5PY -0.22775 1.07146 0.49796 0.78522 0.06607
|
||
|
73 5PZ -0.51528 0.29644 -0.67531 -1.69857 -0.64124
|
||
|
74 6 H 1S -0.42584 0.13851 0.25169 0.19763 0.23054
|
||
|
75 2S 1.67514 -1.27023 -1.78974 -4.76830 -1.30481
|
||
|
76 3S 0.15305 -0.34651 -0.19767 -0.78947 -0.18489
|
||
|
77 4PX -0.18357 0.15324 -0.01918 0.29398 0.10189
|
||
|
78 4PY 0.00587 0.04561 -0.02583 -0.03807 0.35808
|
||
|
79 4PZ 0.08735 -0.00133 -0.00617 -0.07117 -0.11938
|
||
|
80 5PX -0.22026 0.55980 1.13463 1.27740 0.46511
|
||
|
81 5PY -0.05891 -0.02998 0.24910 -0.78275 -0.36023
|
||
|
82 5PZ 0.44550 -0.00262 0.07269 -0.34568 -0.05373
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.81551 1.83197 1.97316 2.05390 2.08077
|
||
|
1 1 N 1S 0.02993 -0.00464 0.00418 0.00043 0.01485
|
||
|
2 2S 0.14074 -0.27907 -0.05734 -0.19764 0.37411
|
||
|
3 3S -3.93582 -0.27292 -0.31175 0.45000 -0.75500
|
||
|
4 4S 1.57681 0.03147 0.62421 2.73608 -0.29375
|
||
|
5 5PX 0.30998 -0.23425 0.01562 -0.04115 0.08264
|
||
|
6 5PY -0.42822 0.19765 -0.03299 0.06310 -0.09844
|
||
|
7 5PZ -0.19551 -0.19243 -0.10993 -0.07336 0.07493
|
||
|
8 6PX -1.58039 1.71057 -0.03774 0.63452 -0.99916
|
||
|
9 6PY 7.97477 -0.14641 1.45168 1.02356 -0.15946
|
||
|
10 6PZ 1.25018 1.42590 0.59493 0.48257 -1.61473
|
||
|
11 7PX -0.47161 0.73140 0.31621 -0.04859 -0.13870
|
||
|
12 7PY 0.67119 0.07954 0.01751 -0.85867 -0.23932
|
||
|
13 7PZ 0.13780 0.56011 0.63832 0.00610 -0.09921
|
||
|
14 8D 0 0.05332 -0.04678 -0.13691 0.00004 0.02807
|
||
|
15 8D+1 -0.06916 0.03524 -0.05071 -0.11447 -0.03781
|
||
|
16 8D-1 -0.00165 -0.08948 -0.01432 0.00426 0.28936
|
||
|
17 8D+2 -0.05121 0.15321 0.08148 0.04003 -0.04545
|
||
|
18 8D-2 0.09144 -0.01562 0.01077 -0.09911 0.04084
|
||
|
19 9D 0 0.97915 0.23135 0.94642 0.15549 -0.11662
|
||
|
20 9D+1 0.51766 -0.23155 0.24034 0.50391 0.16084
|
||
|
21 9D-1 -0.33510 0.43314 -0.12371 0.07432 -0.71664
|
||
|
22 9D+2 2.50119 -0.87668 -0.09096 0.17693 0.40889
|
||
|
23 9D-2 -0.33212 0.12851 0.00384 0.16025 -0.60246
|
||
|
24 2 N 1S -0.02993 -0.00464 -0.00418 -0.00043 0.01485
|
||
|
25 2S -0.14074 -0.27907 0.05734 0.19764 0.37411
|
||
|
26 3S 3.93582 -0.27292 0.31175 -0.45000 -0.75500
|
||
|
27 4S -1.57681 0.03147 -0.62421 -2.73608 -0.29375
|
||
|
28 5PX 0.30998 0.23425 0.01562 -0.04115 -0.08264
|
||
|
29 5PY -0.42822 -0.19765 -0.03299 0.06310 0.09844
|
||
|
30 5PZ 0.19551 -0.19243 0.10993 0.07336 0.07493
|
||
|
31 6PX -1.58039 -1.71057 -0.03774 0.63452 0.99916
|
||
|
32 6PY 7.97477 0.14641 1.45168 1.02356 0.15946
|
||
|
33 6PZ -1.25018 1.42590 -0.59493 -0.48257 -1.61473
|
||
|
34 7PX -0.47161 -0.73140 0.31621 -0.04859 0.13870
|
||
|
35 7PY 0.67119 -0.07954 0.01751 -0.85867 0.23932
|
||
|
36 7PZ -0.13780 0.56011 -0.63832 -0.00610 -0.09921
|
||
|
37 8D 0 -0.05332 -0.04678 0.13691 -0.00004 0.02807
|
||
|
38 8D+1 -0.06916 -0.03524 -0.05071 -0.11447 0.03781
|
||
|
39 8D-1 -0.00165 0.08948 -0.01432 0.00426 -0.28936
|
||
|
40 8D+2 0.05121 0.15321 -0.08148 -0.04003 -0.04545
|
||
|
41 8D-2 -0.09144 -0.01562 -0.01077 0.09911 0.04084
|
||
|
42 9D 0 -0.97915 0.23135 -0.94642 -0.15549 -0.11662
|
||
|
43 9D+1 0.51766 0.23155 0.24034 0.50391 -0.16084
|
||
|
44 9D-1 -0.33510 -0.43314 -0.12371 0.07432 0.71664
|
||
|
45 9D+2 -2.50119 -0.87668 0.09096 -0.17693 0.40889
|
||
|
46 9D-2 0.33212 0.12851 -0.00384 -0.16025 -0.60246
|
||
|
47 3 H 1S -0.51939 -0.45039 -0.47245 -0.22296 0.61493
|
||
|
48 2S -3.18711 -2.67530 -0.56928 -2.62882 3.35449
|
||
|
49 3S -0.33205 -0.43713 -0.35754 0.17730 0.06080
|
||
|
50 4PX -0.14490 0.40166 0.36843 -0.67251 0.34765
|
||
|
51 4PY 0.09044 -0.19836 0.01094 -0.12638 0.05006
|
||
|
52 4PZ -0.00721 0.09041 -0.05106 0.25585 -0.22907
|
||
|
53 5PX 0.28565 0.04331 -0.46923 0.40027 -0.75119
|
||
|
54 5PY 0.80691 0.28582 0.16527 0.69756 -0.07878
|
||
|
55 5PZ 0.96497 0.86401 -0.09127 0.80719 -1.32851
|
||
|
56 4 H 1S -1.03768 0.81799 0.21395 0.05558 -0.53191
|
||
|
57 2S -3.91064 2.80517 -1.07062 0.49437 -2.76794
|
||
|
58 3S -0.51071 0.41350 0.21416 -0.01157 0.03347
|
||
|
59 4PX 0.06718 0.00219 -0.17444 -0.18164 -0.14336
|
||
|
60 4PY 0.14033 0.04403 -0.18402 -0.40625 -0.10232
|
||
|
61 4PZ 0.07572 0.26717 0.67573 0.18746 0.56570
|
||
|
62 5PX -1.20722 0.77561 -0.68743 0.26587 -0.93770
|
||
|
63 5PY 0.27614 -0.41909 0.19640 0.27963 0.15559
|
||
|
64 5PZ -0.16733 -0.04088 -0.48471 0.41626 -0.66509
|
||
|
65 5 H 1S 0.51939 -0.45039 0.47245 0.22296 0.61493
|
||
|
66 2S 3.18711 -2.67530 0.56928 2.62882 3.35449
|
||
|
67 3S 0.33205 -0.43713 0.35754 -0.17730 0.06080
|
||
|
68 4PX -0.14490 -0.40166 0.36843 -0.67251 -0.34765
|
||
|
69 4PY 0.09044 0.19836 0.01094 -0.12638 -0.05006
|
||
|
70 4PZ 0.00721 0.09041 0.05106 -0.25585 -0.22907
|
||
|
71 5PX 0.28565 -0.04331 -0.46923 0.40027 0.75119
|
||
|
72 5PY 0.80691 -0.28582 0.16527 0.69756 0.07878
|
||
|
73 5PZ -0.96497 0.86401 0.09127 -0.80719 -1.32851
|
||
|
74 6 H 1S 1.03768 0.81799 -0.21395 -0.05558 -0.53191
|
||
|
75 2S 3.91064 2.80517 1.07062 -0.49437 -2.76794
|
||
|
76 3S 0.51071 0.41350 -0.21416 0.01157 0.03347
|
||
|
77 4PX 0.06718 -0.00219 -0.17444 -0.18164 0.14336
|
||
|
78 4PY 0.14033 -0.04403 -0.18402 -0.40625 0.10232
|
||
|
79 4PZ -0.07572 0.26717 -0.67573 -0.18746 0.56570
|
||
|
80 5PX -1.20722 -0.77561 -0.68743 0.26587 0.93770
|
||
|
81 5PY 0.27614 0.41909 0.19640 0.27963 -0.15559
|
||
|
82 5PZ 0.16733 -0.04088 0.48471 -0.41626 -0.66509
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.14893 2.18717 2.19918 2.24357 2.31434
|
||
|
1 1 N 1S 0.00332 0.04216 -0.01839 -0.04987 0.00010
|
||
|
2 2S 0.26660 1.05287 -0.25682 -0.99810 0.48500
|
||
|
3 3S -0.69203 -3.35067 1.66914 3.23604 -0.32061
|
||
|
4 4S -2.34030 -1.75981 1.62626 1.59703 0.04301
|
||
|
5 5PX 0.03621 -0.02556 -0.12802 -0.04207 0.17395
|
||
|
6 5PY 0.04672 -0.11249 0.06377 0.13250 -0.16398
|
||
|
7 5PZ 0.01611 -0.08252 -0.00421 -0.01125 0.27959
|
||
|
8 6PX -0.54036 0.04233 -1.12792 -0.81272 0.62631
|
||
|
9 6PY -1.02237 -0.18416 -1.20142 0.20556 0.50631
|
||
|
10 6PZ 0.82006 0.19439 -1.47814 -0.00603 -0.33772
|
||
|
11 7PX -0.07618 0.12333 -0.30501 -0.10343 0.12352
|
||
|
12 7PY 0.37247 -0.13915 -0.41119 -0.03380 0.01853
|
||
|
13 7PZ -0.30375 -0.04830 -0.53201 0.03947 0.01110
|
||
|
14 8D 0 -0.04871 0.07488 0.21231 0.11799 -0.14761
|
||
|
15 8D+1 0.01057 0.02297 -0.01255 -0.22369 -0.17562
|
||
|
16 8D-1 0.16771 0.12252 0.04608 0.13198 -0.18293
|
||
|
17 8D+2 0.01184 -0.06395 -0.09785 -0.01283 0.11344
|
||
|
18 8D-2 0.04567 -0.08420 0.39918 -0.08059 0.04666
|
||
|
19 9D 0 -0.02345 -0.23415 -1.27262 -0.22253 0.27325
|
||
|
20 9D+1 -0.01151 -0.11836 -0.06891 1.22241 0.71990
|
||
|
21 9D-1 -1.90461 0.17651 -0.12304 -0.06919 0.14424
|
||
|
22 9D+2 0.03262 -0.01130 0.02780 0.26084 0.00312
|
||
|
23 9D-2 -0.48044 1.06651 -0.87486 0.68664 -0.48258
|
||
|
24 2 N 1S -0.00332 0.04216 0.01839 -0.04987 0.00010
|
||
|
25 2S -0.26660 1.05287 0.25682 -0.99810 0.48500
|
||
|
26 3S 0.69203 -3.35067 -1.66914 3.23604 -0.32061
|
||
|
27 4S 2.34030 -1.75981 -1.62626 1.59703 0.04301
|
||
|
28 5PX 0.03621 0.02556 -0.12802 0.04207 -0.17395
|
||
|
29 5PY 0.04672 0.11249 0.06377 -0.13250 0.16398
|
||
|
30 5PZ -0.01611 -0.08252 0.00421 -0.01125 0.27959
|
||
|
31 6PX -0.54036 -0.04233 -1.12792 0.81272 -0.62631
|
||
|
32 6PY -1.02237 0.18416 -1.20142 -0.20556 -0.50631
|
||
|
33 6PZ -0.82006 0.19439 1.47814 -0.00603 -0.33772
|
||
|
34 7PX -0.07618 -0.12333 -0.30501 0.10343 -0.12352
|
||
|
35 7PY 0.37247 0.13915 -0.41119 0.03380 -0.01853
|
||
|
36 7PZ 0.30375 -0.04830 0.53201 0.03947 0.01110
|
||
|
37 8D 0 0.04871 0.07488 -0.21231 0.11799 -0.14761
|
||
|
38 8D+1 0.01057 -0.02297 -0.01255 0.22369 0.17562
|
||
|
39 8D-1 0.16771 -0.12252 0.04608 -0.13198 0.18293
|
||
|
40 8D+2 -0.01184 -0.06395 0.09785 -0.01283 0.11344
|
||
|
41 8D-2 -0.04567 -0.08420 -0.39918 -0.08059 0.04666
|
||
|
42 9D 0 0.02345 -0.23415 1.27262 -0.22253 0.27325
|
||
|
43 9D+1 -0.01151 0.11836 -0.06891 -1.22241 -0.71990
|
||
|
44 9D-1 -1.90461 -0.17651 -0.12304 0.06919 -0.14424
|
||
|
45 9D+2 -0.03262 -0.01130 -0.02780 0.26084 0.00312
|
||
|
46 9D-2 0.48044 1.06651 0.87486 0.68664 -0.48258
|
||
|
47 3 H 1S 0.31018 0.19725 0.91507 -0.26479 -0.25174
|
||
|
48 2S 2.60726 0.06871 1.69961 -1.56198 0.49326
|
||
|
49 3S 0.16684 0.08179 0.16960 -0.15839 0.10363
|
||
|
50 4PX -0.03040 -0.13871 0.09349 -0.41308 -0.25345
|
||
|
51 4PY 0.83869 -0.63263 -0.26925 -0.15236 0.00998
|
||
|
52 4PZ -0.27366 0.13086 -0.08933 0.22517 0.48888
|
||
|
53 5PX -0.19863 0.16206 -0.19864 -0.31033 -0.24210
|
||
|
54 5PY -0.23186 0.06883 -0.03739 0.31403 -0.24686
|
||
|
55 5PZ -0.88759 0.19774 -0.28788 0.62636 -0.51224
|
||
|
56 4 H 1S -0.16753 0.24443 -0.80065 -0.57596 0.05460
|
||
|
57 2S -0.56129 3.60564 -1.58872 -1.80979 -0.49310
|
||
|
58 3S -0.03064 0.29225 -0.13872 -0.15331 -0.07650
|
||
|
59 4PX -0.07187 0.15701 -0.35440 -0.16688 0.01714
|
||
|
60 4PY -0.36474 0.35766 -0.14605 0.36984 -0.44163
|
||
|
61 4PZ -0.05008 -0.02066 0.09450 0.40127 0.36128
|
||
|
62 5PX -0.29850 1.41123 -0.22831 -0.49948 -0.29929
|
||
|
63 5PY -0.06007 -0.50289 -0.38456 0.29324 0.04222
|
||
|
64 5PZ 0.02443 0.31437 -0.21508 0.18222 0.04128
|
||
|
65 5 H 1S -0.31018 0.19725 -0.91507 -0.26479 -0.25174
|
||
|
66 2S -2.60726 0.06871 -1.69961 -1.56198 0.49326
|
||
|
67 3S -0.16684 0.08179 -0.16960 -0.15839 0.10363
|
||
|
68 4PX -0.03040 0.13871 0.09349 0.41308 0.25345
|
||
|
69 4PY 0.83869 0.63263 -0.26925 0.15236 -0.00998
|
||
|
70 4PZ 0.27366 0.13086 0.08933 0.22517 0.48888
|
||
|
71 5PX -0.19863 -0.16206 -0.19864 0.31033 0.24210
|
||
|
72 5PY -0.23186 -0.06883 -0.03739 -0.31403 0.24686
|
||
|
73 5PZ 0.88759 0.19774 0.28788 0.62636 -0.51224
|
||
|
74 6 H 1S 0.16753 0.24443 0.80065 -0.57596 0.05460
|
||
|
75 2S 0.56129 3.60564 1.58872 -1.80979 -0.49310
|
||
|
76 3S 0.03064 0.29225 0.13872 -0.15331 -0.07650
|
||
|
77 4PX -0.07187 -0.15701 -0.35440 0.16688 -0.01714
|
||
|
78 4PY -0.36474 -0.35766 -0.14605 -0.36984 0.44163
|
||
|
79 4PZ 0.05008 -0.02066 -0.09450 0.40127 0.36128
|
||
|
80 5PX -0.29850 -1.41123 -0.22831 0.49948 0.29929
|
||
|
81 5PY -0.06007 0.50289 -0.38456 -0.29324 -0.04222
|
||
|
82 5PZ -0.02443 0.31437 0.21508 0.18222 0.04128
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.33976 2.40754 2.44088 2.45208 2.50214
|
||
|
1 1 N 1S -0.00274 -0.04256 0.01261 0.01969 -0.03254
|
||
|
2 2S -0.59450 -0.61970 0.45871 0.05339 0.13614
|
||
|
3 3S 0.11410 2.82526 -0.77509 -1.26265 1.15099
|
||
|
4 4S 1.81952 0.89941 -0.08115 -1.05677 3.78567
|
||
|
5 5PX 0.10279 0.03643 -0.53179 -0.01257 0.02887
|
||
|
6 5PY -0.13690 -0.58805 0.00702 -0.09434 0.12319
|
||
|
7 5PZ -0.15999 -0.21566 -0.27233 -0.13082 0.33071
|
||
|
8 6PX -0.43092 -0.06576 1.96838 1.59915 0.05043
|
||
|
9 6PY 3.03712 1.39879 0.12460 -0.31065 -0.41822
|
||
|
10 6PZ 1.32131 0.63717 0.32752 0.37053 0.25752
|
||
|
11 7PX 0.02615 -0.12617 0.02421 0.40114 0.07557
|
||
|
12 7PY 0.05801 0.30709 0.03214 -0.02608 -0.68165
|
||
|
13 7PZ 0.48930 -0.01532 0.08616 -0.01467 0.45748
|
||
|
14 8D 0 -0.14284 0.17055 -0.02369 -0.25768 -0.21313
|
||
|
15 8D+1 0.17942 0.04705 -0.12533 -0.01083 -0.25442
|
||
|
16 8D-1 -0.08061 -0.07625 -0.03198 0.47698 -0.11053
|
||
|
17 8D+2 0.05096 0.18210 -0.08571 0.30456 0.09551
|
||
|
18 8D-2 0.13830 0.10062 0.13014 -0.08177 0.44715
|
||
|
19 9D 0 0.59179 0.14056 0.28308 0.44877 0.08361
|
||
|
20 9D+1 -0.37392 0.07553 0.31587 0.25415 0.14618
|
||
|
21 9D-1 0.31713 0.36663 -0.01525 -0.46037 0.31017
|
||
|
22 9D+2 0.40961 0.22171 -0.17807 -0.52942 -0.25508
|
||
|
23 9D-2 -0.54140 -0.51170 -0.95672 0.05690 -0.41763
|
||
|
24 2 N 1S 0.00274 -0.04256 0.01261 0.01969 0.03254
|
||
|
25 2S 0.59450 -0.61970 0.45871 0.05339 -0.13614
|
||
|
26 3S -0.11410 2.82526 -0.77509 -1.26265 -1.15099
|
||
|
27 4S -1.81952 0.89941 -0.08115 -1.05677 -3.78567
|
||
|
28 5PX 0.10279 -0.03643 0.53179 0.01257 0.02887
|
||
|
29 5PY -0.13690 0.58805 -0.00702 0.09434 0.12319
|
||
|
30 5PZ 0.15999 -0.21566 -0.27233 -0.13082 -0.33071
|
||
|
31 6PX -0.43092 0.06576 -1.96838 -1.59915 0.05043
|
||
|
32 6PY 3.03712 -1.39879 -0.12460 0.31065 -0.41822
|
||
|
33 6PZ -1.32131 0.63717 0.32752 0.37053 -0.25752
|
||
|
34 7PX 0.02615 0.12617 -0.02421 -0.40114 0.07557
|
||
|
35 7PY 0.05801 -0.30709 -0.03214 0.02608 -0.68165
|
||
|
36 7PZ -0.48930 -0.01532 0.08616 -0.01467 -0.45748
|
||
|
37 8D 0 0.14284 0.17055 -0.02369 -0.25768 0.21313
|
||
|
38 8D+1 0.17942 -0.04705 0.12533 0.01083 -0.25442
|
||
|
39 8D-1 -0.08061 0.07625 0.03198 -0.47698 -0.11053
|
||
|
40 8D+2 -0.05096 0.18210 -0.08571 0.30456 -0.09551
|
||
|
41 8D-2 -0.13830 0.10062 0.13014 -0.08177 -0.44715
|
||
|
42 9D 0 -0.59179 0.14056 0.28308 0.44877 -0.08361
|
||
|
43 9D+1 -0.37392 -0.07553 -0.31587 -0.25415 0.14618
|
||
|
44 9D-1 0.31713 -0.36663 0.01525 0.46037 0.31017
|
||
|
45 9D+2 -0.40961 0.22171 -0.17807 -0.52942 0.25508
|
||
|
46 9D-2 0.54140 -0.51170 -0.95672 0.05690 0.41763
|
||
|
47 3 H 1S -0.59762 -0.51431 -0.20371 -0.15716 -0.29228
|
||
|
48 2S -2.68135 -1.22585 -0.41853 -0.75476 -1.53684
|
||
|
49 3S -0.38241 -0.08612 -0.11230 0.02652 -0.16383
|
||
|
50 4PX 0.25012 0.00210 -0.27595 -0.41503 0.12450
|
||
|
51 4PY -0.23978 -0.39831 0.01884 0.20111 0.18202
|
||
|
52 4PZ -0.08171 -0.26727 -0.23534 -0.20658 0.63142
|
||
|
53 5PX 0.47216 0.24198 0.02449 0.19359 0.18297
|
||
|
54 5PY 0.45762 0.02928 0.08200 0.31703 0.09082
|
||
|
55 5PZ 0.73175 0.65991 0.10023 0.43993 -0.01367
|
||
|
56 4 H 1S -0.21477 -0.39389 0.41884 0.70747 -0.06020
|
||
|
57 2S -0.72477 -0.94512 0.71525 2.70439 0.20691
|
||
|
58 3S -0.05921 -0.16644 0.16793 0.13478 0.09012
|
||
|
59 4PX 0.17152 0.04860 -0.69302 0.26339 -0.01567
|
||
|
60 4PY -0.61278 -0.34622 -0.24655 -0.04324 0.05444
|
||
|
61 4PZ -0.40524 -0.04956 0.01119 0.08416 -0.21767
|
||
|
62 5PX -0.40334 -0.44786 0.44316 0.50893 0.15733
|
||
|
63 5PY -0.03063 -0.07664 -0.24777 -0.43051 -0.38496
|
||
|
64 5PZ -0.21238 -0.05151 0.19169 0.51946 0.19373
|
||
|
65 5 H 1S 0.59762 -0.51431 -0.20371 -0.15716 0.29228
|
||
|
66 2S 2.68135 -1.22585 -0.41853 -0.75476 1.53684
|
||
|
67 3S 0.38241 -0.08612 -0.11230 0.02652 0.16383
|
||
|
68 4PX 0.25012 -0.00210 0.27595 0.41503 0.12450
|
||
|
69 4PY -0.23978 0.39831 -0.01884 -0.20111 0.18202
|
||
|
70 4PZ 0.08171 -0.26727 -0.23534 -0.20658 -0.63142
|
||
|
71 5PX 0.47216 -0.24198 -0.02449 -0.19359 0.18297
|
||
|
72 5PY 0.45762 -0.02928 -0.08200 -0.31703 0.09082
|
||
|
73 5PZ -0.73175 0.65991 0.10023 0.43993 0.01367
|
||
|
74 6 H 1S 0.21477 -0.39389 0.41884 0.70747 0.06020
|
||
|
75 2S 0.72477 -0.94512 0.71525 2.70439 -0.20691
|
||
|
76 3S 0.05921 -0.16644 0.16793 0.13478 -0.09012
|
||
|
77 4PX 0.17152 -0.04860 0.69302 -0.26339 -0.01567
|
||
|
78 4PY -0.61278 0.34622 0.24655 0.04324 0.05444
|
||
|
79 4PZ 0.40524 -0.04956 0.01119 0.08416 0.21767
|
||
|
80 5PX -0.40334 0.44786 -0.44316 -0.50893 0.15733
|
||
|
81 5PY -0.03063 0.07664 0.24777 0.43051 -0.38496
|
||
|
82 5PZ 0.21238 -0.05151 0.19169 0.51946 -0.19373
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.53020 2.62156 2.68657 2.80245 2.82217
|
||
|
1 1 N 1S 0.00040 -0.01140 -0.03679 -0.03513 -0.03982
|
||
|
2 2S -0.21297 -0.45744 -0.11138 0.00026 -1.08928
|
||
|
3 3S 0.64152 2.33886 1.09831 1.37166 4.28545
|
||
|
4 4S -0.94467 0.84489 3.10978 1.06326 1.14627
|
||
|
5 5PX 0.46697 0.05087 -0.13460 -0.08734 0.08720
|
||
|
6 5PY 0.01823 0.04701 0.01787 0.01206 0.02023
|
||
|
7 5PZ 0.48204 0.01392 0.03877 0.13075 -0.09934
|
||
|
8 6PX -1.09453 -0.21323 -0.64155 -0.67738 0.25520
|
||
|
9 6PY -0.70499 0.53686 1.23436 0.44027 -3.99563
|
||
|
10 6PZ -1.95045 0.33458 0.45598 0.41022 -0.05121
|
||
|
11 7PX -0.18014 -0.17189 -0.22974 -0.24584 0.28677
|
||
|
12 7PY 0.15148 -0.07287 -0.51858 0.07709 -0.72441
|
||
|
13 7PZ -0.41069 0.17384 0.02661 0.05974 -0.47810
|
||
|
14 8D 0 0.19020 -0.47958 0.17829 -0.07544 0.07810
|
||
|
15 8D+1 0.06214 0.18606 -0.44464 -0.51535 -0.58912
|
||
|
16 8D-1 0.04477 0.28453 -0.12483 0.30255 0.17835
|
||
|
17 8D+2 -0.06642 -0.39575 -0.22190 0.28137 0.34918
|
||
|
18 8D-2 -0.14211 0.10652 -0.47465 0.21407 0.09661
|
||
|
19 9D 0 -1.16741 0.43492 -0.02414 0.03841 -0.54275
|
||
|
20 9D+1 -0.06626 -0.20541 0.20097 -0.07790 0.34247
|
||
|
21 9D-1 0.07797 -0.00409 0.19208 0.01115 -0.56202
|
||
|
22 9D+2 0.26439 0.48988 0.43452 -0.02053 -1.19840
|
||
|
23 9D-2 -0.23079 -0.47281 0.05953 -0.21222 0.09116
|
||
|
24 2 N 1S -0.00040 -0.01140 0.03679 -0.03513 0.03982
|
||
|
25 2S 0.21297 -0.45744 0.11138 0.00026 1.08928
|
||
|
26 3S -0.64152 2.33886 -1.09831 1.37166 -4.28545
|
||
|
27 4S 0.94467 0.84489 -3.10978 1.06326 -1.14627
|
||
|
28 5PX 0.46697 -0.05087 -0.13460 0.08734 0.08720
|
||
|
29 5PY 0.01823 -0.04701 0.01787 -0.01206 0.02023
|
||
|
30 5PZ -0.48204 0.01392 -0.03877 0.13075 0.09934
|
||
|
31 6PX -1.09453 0.21323 -0.64155 0.67738 0.25520
|
||
|
32 6PY -0.70499 -0.53686 1.23436 -0.44027 -3.99563
|
||
|
33 6PZ 1.95045 0.33458 -0.45598 0.41022 0.05121
|
||
|
34 7PX -0.18014 0.17189 -0.22974 0.24584 0.28677
|
||
|
35 7PY 0.15148 0.07287 -0.51858 -0.07709 -0.72441
|
||
|
36 7PZ 0.41069 0.17384 -0.02661 0.05974 0.47810
|
||
|
37 8D 0 -0.19020 -0.47958 -0.17829 -0.07544 -0.07810
|
||
|
38 8D+1 0.06214 -0.18606 -0.44464 0.51535 -0.58912
|
||
|
39 8D-1 0.04477 -0.28453 -0.12483 -0.30255 0.17835
|
||
|
40 8D+2 0.06642 -0.39575 0.22190 0.28137 -0.34918
|
||
|
41 8D-2 0.14211 0.10652 0.47465 0.21407 -0.09661
|
||
|
42 9D 0 1.16741 0.43492 0.02414 0.03841 0.54275
|
||
|
43 9D+1 -0.06626 0.20541 0.20097 0.07790 0.34247
|
||
|
44 9D-1 0.07797 0.00409 0.19208 -0.01115 -0.56202
|
||
|
45 9D+2 -0.26439 0.48988 -0.43452 -0.02053 1.19840
|
||
|
46 9D-2 0.23079 -0.47281 -0.05953 -0.21222 -0.09116
|
||
|
47 3 H 1S 0.84896 -0.32742 -0.32924 -0.30104 0.25726
|
||
|
48 2S 2.16178 -0.65544 -1.32473 -0.86513 1.24345
|
||
|
49 3S 0.23310 -0.13265 0.05956 -0.05864 0.09948
|
||
|
50 4PX 0.11716 0.07713 0.46577 0.49197 -0.01263
|
||
|
51 4PY -0.01076 -0.39975 0.04887 -0.06771 0.04218
|
||
|
52 4PZ 0.40763 0.20035 0.09086 0.25783 -0.39621
|
||
|
53 5PX -0.36105 0.14574 -0.06961 0.06204 -0.34498
|
||
|
54 5PY -0.32399 0.36648 0.12741 0.14767 -0.01889
|
||
|
55 5PZ -0.50035 -0.01700 0.40897 0.09674 -0.18581
|
||
|
56 4 H 1S -0.60201 -0.22505 -0.51621 -0.42580 0.30526
|
||
|
57 2S -1.39975 -1.55824 -1.60021 -1.04615 0.37291
|
||
|
58 3S -0.20370 -0.01394 -0.19456 -0.13361 0.23851
|
||
|
59 4PX 0.52674 -0.06693 -0.36241 -0.13921 0.39756
|
||
|
60 4PY -0.24629 -0.32898 -0.22285 0.17022 0.16455
|
||
|
61 4PZ 0.26202 -0.13746 -0.33897 -0.58821 -0.05159
|
||
|
62 5PX -0.57843 -0.48405 -0.25995 -0.21703 -0.23942
|
||
|
63 5PY 0.08396 0.29333 0.35685 -0.14591 -0.05501
|
||
|
64 5PZ -0.29337 -0.18346 -0.05364 0.06962 0.25831
|
||
|
65 5 H 1S -0.84896 -0.32742 0.32924 -0.30104 -0.25726
|
||
|
66 2S -2.16178 -0.65544 1.32473 -0.86513 -1.24345
|
||
|
67 3S -0.23310 -0.13265 -0.05956 -0.05864 -0.09948
|
||
|
68 4PX 0.11716 -0.07713 0.46577 -0.49197 -0.01263
|
||
|
69 4PY -0.01076 0.39975 0.04887 0.06771 0.04218
|
||
|
70 4PZ -0.40763 0.20035 -0.09086 0.25783 0.39621
|
||
|
71 5PX -0.36105 -0.14574 -0.06961 -0.06204 -0.34498
|
||
|
72 5PY -0.32399 -0.36648 0.12741 -0.14767 -0.01889
|
||
|
73 5PZ 0.50035 -0.01700 -0.40897 0.09674 0.18581
|
||
|
74 6 H 1S 0.60201 -0.22505 0.51621 -0.42580 -0.30526
|
||
|
75 2S 1.39975 -1.55824 1.60021 -1.04615 -0.37291
|
||
|
76 3S 0.20370 -0.01394 0.19456 -0.13361 -0.23851
|
||
|
77 4PX 0.52674 0.06693 -0.36241 0.13921 0.39756
|
||
|
78 4PY -0.24629 0.32898 -0.22285 -0.17022 0.16455
|
||
|
79 4PZ -0.26202 -0.13746 0.33897 -0.58821 0.05159
|
||
|
80 5PX -0.57843 0.48405 -0.25995 0.21703 -0.23942
|
||
|
81 5PY 0.08396 -0.29333 0.35685 0.14591 -0.05501
|
||
|
82 5PZ 0.29337 -0.18346 0.05364 0.06962 -0.25831
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.08582 3.09690 3.25995 3.39520 3.42992
|
||
|
1 1 N 1S -0.04718 0.01412 -0.07138 -0.15350 0.00294
|
||
|
2 2S -0.66503 -0.06232 0.10409 -1.08303 0.03037
|
||
|
3 3S 3.75096 -0.12981 3.04470 8.46075 -0.12935
|
||
|
4 4S 2.11863 -0.31500 1.28099 4.38546 0.00813
|
||
|
5 5PX -0.03338 0.08734 -0.21659 -0.22079 0.31283
|
||
|
6 5PY 0.10209 -0.07125 0.09245 0.33131 0.01396
|
||
|
7 5PZ 0.02099 -0.04053 0.21643 0.21967 0.29827
|
||
|
8 6PX 0.56434 0.80437 -0.51694 -0.67942 1.92377
|
||
|
9 6PY -3.16979 0.10533 0.88412 -3.64299 0.07344
|
||
|
10 6PZ 0.42603 0.52786 1.00871 0.95435 1.28320
|
||
|
11 7PX 0.14520 0.46209 -0.26131 -0.14857 0.26925
|
||
|
12 7PY -0.40759 -0.14309 0.06381 -0.94655 0.06415
|
||
|
13 7PZ 0.31836 0.05486 0.30314 0.14475 0.19256
|
||
|
14 8D 0 0.45031 0.16246 0.22961 0.20883 0.71482
|
||
|
15 8D+1 0.17882 -0.46057 0.56161 0.45413 0.02547
|
||
|
16 8D-1 -0.73300 0.06095 0.31784 0.46740 0.41943
|
||
|
17 8D+2 0.15398 -0.35189 0.25278 0.48690 -0.44145
|
||
|
18 8D-2 0.08297 -0.68447 -0.43228 -0.19745 0.51331
|
||
|
19 9D 0 -0.52103 0.16033 0.17541 -0.51264 0.18638
|
||
|
20 9D+1 -0.04137 0.10842 -0.20228 -0.00841 0.07125
|
||
|
21 9D-1 0.21888 0.07936 0.08613 -0.32548 0.01411
|
||
|
22 9D+2 -0.93049 0.06245 0.18644 -1.15247 -0.14759
|
||
|
23 9D-2 0.06286 0.24169 -0.01288 0.08881 -0.32097
|
||
|
24 2 N 1S 0.04718 0.01412 -0.07138 0.15350 0.00294
|
||
|
25 2S 0.66503 -0.06232 0.10409 1.08303 0.03037
|
||
|
26 3S -3.75096 -0.12981 3.04470 -8.46075 -0.12935
|
||
|
27 4S -2.11863 -0.31500 1.28099 -4.38546 0.00813
|
||
|
28 5PX -0.03338 -0.08734 0.21659 -0.22079 -0.31283
|
||
|
29 5PY 0.10209 0.07125 -0.09245 0.33131 -0.01396
|
||
|
30 5PZ -0.02099 -0.04053 0.21643 -0.21967 0.29827
|
||
|
31 6PX 0.56434 -0.80437 0.51694 -0.67942 -1.92377
|
||
|
32 6PY -3.16979 -0.10533 -0.88412 -3.64299 -0.07344
|
||
|
33 6PZ -0.42603 0.52786 1.00871 -0.95435 1.28320
|
||
|
34 7PX 0.14520 -0.46209 0.26131 -0.14857 -0.26925
|
||
|
35 7PY -0.40759 0.14309 -0.06381 -0.94655 -0.06415
|
||
|
36 7PZ -0.31836 0.05486 0.30314 -0.14475 0.19256
|
||
|
37 8D 0 -0.45031 0.16246 0.22961 -0.20883 0.71482
|
||
|
38 8D+1 0.17882 0.46057 -0.56161 0.45413 -0.02547
|
||
|
39 8D-1 -0.73300 -0.06095 -0.31784 0.46740 -0.41943
|
||
|
40 8D+2 -0.15398 -0.35189 0.25278 -0.48690 -0.44145
|
||
|
41 8D-2 -0.08297 -0.68447 -0.43228 0.19745 0.51331
|
||
|
42 9D 0 0.52103 0.16033 0.17541 0.51264 0.18638
|
||
|
43 9D+1 -0.04137 -0.10842 0.20228 -0.00841 -0.07125
|
||
|
44 9D-1 0.21888 -0.07936 -0.08613 -0.32548 -0.01411
|
||
|
45 9D+2 0.93049 0.06245 0.18644 1.15247 -0.14759
|
||
|
46 9D-2 -0.06286 0.24169 -0.01288 -0.08881 -0.32097
|
||
|
47 3 H 1S -0.14759 -0.18918 -1.16323 -1.08174 -1.15981
|
||
|
48 2S -0.63769 -0.98022 -1.83289 -0.71442 -1.70562
|
||
|
49 3S -0.20533 -0.04072 -0.19364 0.01394 -0.07511
|
||
|
50 4PX -0.11071 0.24359 0.23440 0.16516 0.09071
|
||
|
51 4PY 0.50030 -0.04570 0.31460 0.38216 0.35985
|
||
|
52 4PZ -0.07154 -0.12783 0.70333 0.64227 0.60851
|
||
|
53 5PX 0.07942 -0.09759 0.21008 0.11248 0.02362
|
||
|
54 5PY -0.29919 0.11852 0.15661 0.06920 0.24095
|
||
|
55 5PZ 0.23179 0.43680 0.36857 0.10883 0.54675
|
||
|
56 4 H 1S 0.23377 0.48944 -0.87858 -0.93943 1.26217
|
||
|
57 2S 1.17918 1.31974 -1.04573 -1.32400 1.75880
|
||
|
58 3S 0.09223 0.11191 -0.01108 -0.09688 0.06399
|
||
|
59 4PX 0.01779 0.19840 -0.69945 -0.66754 0.64155
|
||
|
60 4PY 0.08793 -0.53361 0.01337 0.40681 -0.23300
|
||
|
61 4PZ 0.16819 -0.14361 -0.18614 -0.14436 0.18723
|
||
|
62 5PX 0.45571 0.38278 -0.12072 -0.39229 0.55316
|
||
|
63 5PY -0.17706 0.17396 0.05338 0.15501 -0.26739
|
||
|
64 5PZ -0.00294 0.21878 -0.22092 -0.14670 0.06672
|
||
|
65 5 H 1S 0.14759 -0.18918 -1.16323 1.08174 -1.15981
|
||
|
66 2S 0.63769 -0.98022 -1.83289 0.71442 -1.70562
|
||
|
67 3S 0.20533 -0.04072 -0.19364 -0.01394 -0.07511
|
||
|
68 4PX -0.11071 -0.24359 -0.23440 0.16516 -0.09071
|
||
|
69 4PY 0.50030 0.04570 -0.31460 0.38216 -0.35985
|
||
|
70 4PZ 0.07154 -0.12783 0.70333 -0.64227 0.60851
|
||
|
71 5PX 0.07942 0.09759 -0.21008 0.11248 -0.02362
|
||
|
72 5PY -0.29919 -0.11852 -0.15661 0.06920 -0.24095
|
||
|
73 5PZ -0.23179 0.43680 0.36857 -0.10883 0.54675
|
||
|
74 6 H 1S -0.23377 0.48944 -0.87858 0.93943 1.26217
|
||
|
75 2S -1.17918 1.31974 -1.04573 1.32400 1.75880
|
||
|
76 3S -0.09223 0.11191 -0.01108 0.09688 0.06399
|
||
|
77 4PX 0.01779 -0.19840 0.69945 -0.66754 -0.64155
|
||
|
78 4PY 0.08793 0.53361 -0.01337 0.40681 0.23300
|
||
|
79 4PZ -0.16819 -0.14361 -0.18614 0.14436 0.18723
|
||
|
80 5PX 0.45571 -0.38278 0.12072 -0.39229 -0.55316
|
||
|
81 5PY -0.17706 -0.17396 -0.05338 0.15501 0.26739
|
||
|
82 5PZ 0.00294 0.21878 -0.22092 0.14670 0.06672
|
||
|
81 82
|
||
|
V V
|
||
|
Eigenvalues -- 3.64087 3.74064
|
||
|
1 1 N 1S -0.24255 -0.00944
|
||
|
2 2S -2.05759 -0.06697
|
||
|
3 3S 12.80804 0.83589
|
||
|
4 4S 1.84928 -0.06640
|
||
|
5 5PX -0.04943 -0.27836
|
||
|
6 5PY -0.02124 0.01150
|
||
|
7 5PZ 0.05328 -0.21438
|
||
|
8 6PX 0.49595 -1.73998
|
||
|
9 6PY -11.82469 -0.97400
|
||
|
10 6PZ -0.13336 -2.39654
|
||
|
11 7PX 0.17667 -0.54079
|
||
|
12 7PY -1.24208 0.02845
|
||
|
13 7PZ -0.57877 -0.63918
|
||
|
14 8D 0 -0.51063 -0.76409
|
||
|
15 8D+1 0.07236 0.03022
|
||
|
16 8D-1 0.00149 -0.47586
|
||
|
17 8D+2 -0.82386 0.56436
|
||
|
18 8D-2 -0.00690 -0.42416
|
||
|
19 9D 0 -1.41507 -0.54666
|
||
|
20 9D+1 0.03825 -0.01701
|
||
|
21 9D-1 -0.68851 0.32864
|
||
|
22 9D+2 -2.53497 -0.06802
|
||
|
23 9D-2 0.29473 -0.00601
|
||
|
24 2 N 1S 0.24255 0.00944
|
||
|
25 2S 2.05759 0.06697
|
||
|
26 3S -12.80804 -0.83589
|
||
|
27 4S -1.84928 0.06640
|
||
|
28 5PX -0.04943 -0.27836
|
||
|
29 5PY -0.02124 0.01150
|
||
|
30 5PZ -0.05328 0.21438
|
||
|
31 6PX 0.49595 -1.73998
|
||
|
32 6PY -11.82469 -0.97400
|
||
|
33 6PZ 0.13336 2.39654
|
||
|
34 7PX 0.17667 -0.54079
|
||
|
35 7PY -1.24208 0.02845
|
||
|
36 7PZ 0.57877 0.63918
|
||
|
37 8D 0 0.51063 0.76409
|
||
|
38 8D+1 0.07236 0.03022
|
||
|
39 8D-1 0.00149 -0.47586
|
||
|
40 8D+2 0.82386 -0.56436
|
||
|
41 8D-2 0.00690 0.42416
|
||
|
42 9D 0 1.41507 0.54666
|
||
|
43 9D+1 0.03825 -0.01701
|
||
|
44 9D-1 -0.68851 0.32864
|
||
|
45 9D+2 2.53497 0.06802
|
||
|
46 9D-2 -0.29473 0.00601
|
||
|
47 3 H 1S 0.24104 1.37675
|
||
|
48 2S 2.28583 2.94690
|
||
|
49 3S 0.30603 0.37858
|
||
|
50 4PX -0.16393 -0.17481
|
||
|
51 4PY 0.30238 -0.30926
|
||
|
52 4PZ -0.04887 -0.57768
|
||
|
53 5PX -0.16868 -0.16162
|
||
|
54 5PY 0.05320 -0.63805
|
||
|
55 5PZ -0.69398 -0.72615
|
||
|
56 4 H 1S 0.19456 -1.37128
|
||
|
57 2S 1.69179 -2.46086
|
||
|
58 3S 0.19460 -0.41824
|
||
|
59 4PX 0.03953 -0.69212
|
||
|
60 4PY 0.33921 0.33343
|
||
|
61 4PZ 0.13429 -0.11753
|
||
|
62 5PX 0.47994 -0.62024
|
||
|
63 5PY 0.08386 0.29266
|
||
|
64 5PZ 0.21652 -0.09772
|
||
|
65 5 H 1S -0.24104 -1.37675
|
||
|
66 2S -2.28583 -2.94690
|
||
|
67 3S -0.30603 -0.37858
|
||
|
68 4PX -0.16393 -0.17481
|
||
|
69 4PY 0.30238 -0.30926
|
||
|
70 4PZ 0.04887 0.57768
|
||
|
71 5PX -0.16868 -0.16162
|
||
|
72 5PY 0.05320 -0.63805
|
||
|
73 5PZ 0.69398 0.72615
|
||
|
74 6 H 1S -0.19456 1.37128
|
||
|
75 2S -1.69179 2.46086
|
||
|
76 3S -0.19460 0.41824
|
||
|
77 4PX 0.03953 -0.69212
|
||
|
78 4PY 0.33921 0.33343
|
||
|
79 4PZ -0.13429 0.11753
|
||
|
80 5PX 0.47994 -0.62024
|
||
|
81 5PY 0.08386 0.29266
|
||
|
82 5PZ -0.21652 0.09772
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.03675
|
||
|
2 2S -0.06979 0.18557
|
||
|
3 3S -0.10284 0.18285 0.21865
|
||
|
4 4S -0.02131 0.03061 0.05141 0.02268
|
||
|
5 5PX -0.01298 0.02815 0.09230 0.02992 0.26076
|
||
|
6 5PY -0.01031 0.02232 0.03738 0.01762 0.02309
|
||
|
7 5PZ 0.01468 -0.03263 -0.10200 -0.05700 -0.04691
|
||
|
8 6PX -0.01637 0.03925 0.08244 0.02761 0.14785
|
||
|
9 6PY 0.01736 -0.01975 -0.00888 0.00727 0.02418
|
||
|
10 6PZ 0.01793 -0.04344 -0.09028 -0.04050 -0.06054
|
||
|
11 7PX -0.00304 0.00710 0.01641 0.00617 0.02573
|
||
|
12 7PY 0.00369 -0.00423 -0.00275 -0.00065 0.00762
|
||
|
13 7PZ 0.00236 -0.00559 -0.01512 -0.00758 -0.01786
|
||
|
14 8D 0 0.00071 -0.00118 -0.00166 -0.00136 0.00642
|
||
|
15 8D+1 -0.00094 0.00224 0.00396 0.00137 0.00426
|
||
|
16 8D-1 -0.00041 0.00107 0.00107 -0.00082 0.00350
|
||
|
17 8D+2 0.00095 -0.00135 -0.00176 0.00028 -0.00938
|
||
|
18 8D-2 0.00053 -0.00125 -0.00194 -0.00070 0.00118
|
||
|
19 9D 0 0.00496 -0.00817 -0.00869 -0.00012 -0.00826
|
||
|
20 9D+1 0.00159 -0.00365 -0.00001 0.00114 0.00848
|
||
|
21 9D-1 0.00195 -0.00311 -0.00171 0.00070 -0.00309
|
||
|
22 9D+2 0.00803 -0.01304 -0.01311 -0.00275 0.00440
|
||
|
23 9D-2 -0.00095 0.00141 0.00042 0.00029 -0.00637
|
||
|
24 2 N 1S 0.00195 -0.00378 0.02135 0.00859 -0.00035
|
||
|
25 2S -0.00378 0.00421 -0.03224 -0.01223 0.00072
|
||
|
26 3S 0.02135 -0.03224 -0.06933 -0.02426 0.00240
|
||
|
27 4S 0.00859 -0.01223 -0.02426 -0.01424 0.01107
|
||
|
28 5PX 0.00035 -0.00072 -0.00240 -0.01107 -0.00898
|
||
|
29 5PY -0.02420 0.05008 0.05191 0.00100 -0.00218
|
||
|
30 5PZ -0.00226 0.00387 0.01850 0.03605 -0.00109
|
||
|
31 6PX -0.00160 0.00234 0.00673 -0.00026 -0.00835
|
||
|
32 6PY 0.00722 -0.00234 -0.00861 -0.00576 -0.00788
|
||
|
33 6PZ -0.00371 0.00811 0.02023 0.02107 -0.00721
|
||
|
34 7PX -0.00034 0.00055 0.00117 0.00104 -0.00338
|
||
|
35 7PY 0.00243 -0.00267 -0.00693 -0.00382 -0.00362
|
||
|
36 7PZ -0.00105 0.00141 0.00372 0.00341 -0.00193
|
||
|
37 8D 0 0.00167 -0.00336 -0.00181 0.00218 0.00134
|
||
|
38 8D+1 -0.00041 0.00075 0.00117 0.00039 -0.00005
|
||
|
39 8D-1 0.00008 -0.00040 -0.00301 -0.00251 -0.00272
|
||
|
40 8D+2 0.00342 -0.00690 -0.00693 -0.00139 -0.00111
|
||
|
41 8D-2 -0.00102 0.00223 0.00508 0.00193 0.00905
|
||
|
42 9D 0 -0.00196 0.00261 0.00333 -0.00082 0.00285
|
||
|
43 9D+1 0.00018 -0.00044 -0.00210 -0.00040 -0.00198
|
||
|
44 9D-1 -0.00038 0.00153 -0.00016 0.00032 -0.00296
|
||
|
45 9D+2 -0.00342 0.00405 0.00759 0.00298 0.00100
|
||
|
46 9D-2 -0.00039 0.00052 0.00093 -0.00076 0.00542
|
||
|
47 3 H 1S -0.03416 0.07010 0.03291 -0.02117 0.04659
|
||
|
48 2S -0.00128 0.00776 -0.00589 -0.01297 0.01741
|
||
|
49 3S 0.00078 -0.00125 -0.00290 -0.00131 -0.00316
|
||
|
50 4PX 0.00121 -0.00200 0.00181 0.00182 0.00884
|
||
|
51 4PY 0.00153 -0.00302 -0.00071 0.00140 -0.00019
|
||
|
52 4PZ 0.00632 -0.01229 -0.01000 -0.00030 -0.00477
|
||
|
53 5PX 0.00019 -0.00061 0.00160 0.00182 0.00163
|
||
|
54 5PY -0.00010 -0.00157 -0.00134 -0.00014 0.00421
|
||
|
55 5PZ 0.00144 -0.00499 -0.00620 -0.00174 -0.00450
|
||
|
56 4 H 1S -0.03480 0.07242 0.03918 0.00724 -0.18431
|
||
|
57 2S 0.00232 0.00163 -0.00543 -0.00034 -0.06421
|
||
|
58 3S -0.00024 0.00086 0.00077 -0.00002 -0.00169
|
||
|
59 4PX -0.00649 0.01271 0.01030 0.00183 -0.01207
|
||
|
60 4PY 0.00088 -0.00183 0.00007 0.00065 0.00713
|
||
|
61 4PZ -0.00105 0.00171 -0.00217 -0.00209 -0.00734
|
||
|
62 5PX 0.00020 0.00212 0.00354 0.00127 0.00002
|
||
|
63 5PY -0.00194 0.00218 0.00186 0.00112 -0.00191
|
||
|
64 5PZ 0.00072 -0.00124 -0.00331 -0.00145 -0.00725
|
||
|
65 5 H 1S 0.00181 -0.00536 -0.00287 0.03144 0.01453
|
||
|
66 2S 0.00316 -0.00243 0.01420 0.02000 0.03219
|
||
|
67 3S -0.00018 0.00136 0.00541 0.00265 0.01015
|
||
|
68 4PX -0.00001 -0.00004 -0.00034 0.00047 -0.00053
|
||
|
69 4PY -0.00045 0.00046 0.00042 0.00117 0.00053
|
||
|
70 4PZ -0.00033 0.00100 0.00289 -0.00121 -0.00063
|
||
|
71 5PX -0.00001 0.00013 0.00143 0.00158 0.00205
|
||
|
72 5PY 0.00272 -0.00550 -0.00447 -0.00038 0.00335
|
||
|
73 5PZ -0.00182 0.00248 0.00188 -0.00015 -0.00681
|
||
|
74 6 H 1S 0.00741 -0.01681 -0.04520 -0.02707 -0.02615
|
||
|
75 2S 0.01175 -0.02143 -0.03687 -0.01519 -0.04838
|
||
|
76 3S 0.00149 -0.00304 -0.00714 -0.00259 -0.01237
|
||
|
77 4PX -0.00038 0.00111 0.00412 0.00210 0.00058
|
||
|
78 4PY -0.00053 0.00088 0.00030 -0.00047 -0.00109
|
||
|
79 4PZ 0.00002 -0.00011 -0.00016 0.00085 -0.00014
|
||
|
80 5PX -0.00307 0.00539 0.00749 0.00201 0.00580
|
||
|
81 5PY 0.00238 -0.00409 -0.00319 0.00094 -0.00433
|
||
|
82 5PZ -0.00005 0.00019 -0.00041 -0.00026 -0.00446
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.18801
|
||
|
7 5PZ -0.02467 0.26584
|
||
|
8 6PX 0.03241 -0.06295 0.09227
|
||
|
9 6PY 0.09791 -0.03006 0.02249 0.06445
|
||
|
10 6PZ -0.03082 0.15532 -0.05807 -0.02264 0.09882
|
||
|
11 7PX 0.00222 -0.01814 0.01673 0.00244 -0.01390
|
||
|
12 7PY 0.01257 -0.00268 0.00492 0.00931 -0.00231
|
||
|
13 7PZ -0.00684 0.02504 -0.01367 -0.00533 0.01696
|
||
|
14 8D 0 0.00689 0.01062 0.00249 0.00312 0.00469
|
||
|
15 8D+1 0.00231 -0.00381 0.00312 0.00125 -0.00298
|
||
|
16 8D-1 0.00479 0.00122 0.00216 0.00280 0.00005
|
||
|
17 8D+2 0.01156 -0.00163 -0.00399 0.00538 -0.00046
|
||
|
18 8D-2 -0.00304 0.00346 -0.00007 -0.00126 0.00194
|
||
|
19 9D 0 0.00008 -0.00427 -0.00455 0.00205 -0.00058
|
||
|
20 9D+1 -0.00078 -0.00707 0.00492 0.00137 -0.00434
|
||
|
21 9D-1 0.00357 -0.00703 -0.00077 0.00287 -0.00335
|
||
|
22 9D+2 -0.00031 0.00470 0.00042 0.00308 0.00369
|
||
|
23 9D-2 -0.00596 -0.00127 -0.00346 -0.00383 0.00007
|
||
|
24 2 N 1S 0.02420 -0.00226 0.00160 -0.00722 -0.00371
|
||
|
25 2S -0.05008 0.00387 -0.00234 0.00234 0.00811
|
||
|
26 3S -0.05191 0.01850 -0.00673 0.00861 0.02023
|
||
|
27 4S -0.00100 0.03605 0.00026 0.00576 0.02107
|
||
|
28 5PX -0.00218 0.00109 -0.00835 -0.00788 0.00721
|
||
|
29 5PY -0.15861 0.00556 -0.01005 -0.10587 0.00673
|
||
|
30 5PZ -0.00556 -0.00923 0.00150 -0.01238 -0.01176
|
||
|
31 6PX -0.01005 -0.00150 -0.00654 -0.01452 0.00209
|
||
|
32 6PY -0.10587 0.01238 -0.01452 -0.05854 0.01450
|
||
|
33 6PZ -0.00673 -0.01176 -0.00209 -0.01450 -0.00954
|
||
|
34 7PX 0.00184 -0.00062 -0.00175 -0.00070 -0.00005
|
||
|
35 7PY -0.01525 0.01291 -0.00507 -0.00871 0.00887
|
||
|
36 7PZ -0.00314 -0.00602 -0.00048 -0.00304 -0.00333
|
||
|
37 8D 0 0.00598 -0.00178 0.00122 0.00400 -0.00160
|
||
|
38 8D+1 -0.00093 -0.00015 -0.00005 -0.00112 -0.00013
|
||
|
39 8D-1 -0.00461 0.00970 -0.00311 -0.00364 0.00602
|
||
|
40 8D+2 0.00968 0.00054 -0.00069 0.00661 0.00090
|
||
|
41 8D-2 -0.00130 -0.00299 0.00528 -0.00077 -0.00300
|
||
|
42 9D 0 0.00466 0.00393 0.00146 0.00058 0.00142
|
||
|
43 9D+1 -0.00052 0.00241 -0.00146 0.00001 0.00172
|
||
|
44 9D-1 -0.00438 0.00290 -0.00201 -0.00273 0.00178
|
||
|
45 9D+2 0.00639 -0.00386 0.00193 0.00088 -0.00355
|
||
|
46 9D-2 -0.00589 0.00151 0.00216 -0.00310 0.00073
|
||
|
47 3 H 1S 0.05956 0.17838 0.01421 0.00774 0.08021
|
||
|
48 2S 0.01981 0.07156 0.00282 0.00519 0.03490
|
||
|
49 3S 0.00187 0.00346 -0.00197 0.00126 0.00223
|
||
|
50 4PX -0.00048 -0.00751 0.00535 0.00115 -0.00489
|
||
|
51 4PY 0.00240 -0.00893 0.00090 0.00259 -0.00464
|
||
|
52 4PZ -0.00762 -0.01058 -0.00305 -0.00111 -0.00329
|
||
|
53 5PX 0.00212 -0.00771 0.00192 0.00196 -0.00447
|
||
|
54 5PY -0.00342 -0.00104 0.00191 -0.00045 -0.00051
|
||
|
55 5PZ -0.00421 0.00028 -0.00332 -0.00125 0.00175
|
||
|
56 4 H 1S 0.04705 -0.04221 -0.08105 0.00354 -0.01263
|
||
|
57 2S 0.01663 -0.01613 -0.03092 0.00330 -0.00206
|
||
|
58 3S -0.00200 0.00079 -0.00120 -0.00211 0.00074
|
||
|
59 4PX 0.00637 -0.00465 -0.00400 0.00067 -0.00296
|
||
|
60 4PY 0.00318 -0.00027 0.00388 0.00241 -0.00103
|
||
|
61 4PZ 0.00006 0.00942 -0.00486 -0.00142 0.00580
|
||
|
62 5PX 0.00522 -0.00308 0.00094 0.00184 -0.00226
|
||
|
63 5PY -0.00714 -0.00286 -0.00090 -0.00375 -0.00132
|
||
|
64 5PZ -0.00084 0.00193 -0.00431 -0.00070 0.00224
|
||
|
65 5 H 1S 0.03105 -0.02999 0.01568 0.03193 -0.02425
|
||
|
66 2S 0.01761 -0.03866 0.02370 0.01570 -0.02786
|
||
|
67 3S 0.00352 -0.00774 0.00670 0.00259 -0.00578
|
||
|
68 4PX 0.00009 -0.00090 -0.00021 0.00033 -0.00036
|
||
|
69 4PY -0.00328 -0.00062 0.00022 -0.00150 -0.00045
|
||
|
70 4PZ -0.00236 -0.00034 -0.00060 -0.00356 0.00012
|
||
|
71 5PX -0.00204 -0.00335 0.00138 -0.00083 -0.00211
|
||
|
72 5PY 0.00097 -0.00122 0.00141 0.00216 -0.00037
|
||
|
73 5PZ -0.00136 -0.00065 -0.00346 -0.00244 0.00027
|
||
|
74 6 H 1S 0.01747 0.01648 -0.01822 0.02323 0.02043
|
||
|
75 2S 0.00783 0.01817 -0.03014 0.00528 0.01970
|
||
|
76 3S -0.00401 0.00683 -0.00800 -0.00270 0.00577
|
||
|
77 4PX -0.00134 -0.00007 0.00042 -0.00317 -0.00085
|
||
|
78 4PY -0.00332 -0.00084 -0.00073 -0.00178 0.00000
|
||
|
79 4PZ -0.00027 -0.00095 -0.00001 0.00009 -0.00050
|
||
|
80 5PX -0.00199 -0.00322 0.00383 -0.00209 -0.00304
|
||
|
81 5PY 0.00624 -0.00469 -0.00157 0.00415 -0.00213
|
||
|
82 5PZ -0.00013 -0.00107 -0.00229 -0.00051 0.00005
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00334
|
||
|
12 7PY 0.00062 0.00192
|
||
|
13 7PZ -0.00293 -0.00059 0.00328
|
||
|
14 8D 0 -0.00003 0.00064 0.00044 0.00102
|
||
|
15 8D+1 0.00059 0.00019 -0.00059 0.00003 0.00013
|
||
|
16 8D-1 0.00023 0.00083 0.00001 0.00039 0.00008
|
||
|
17 8D+2 -0.00084 0.00045 0.00013 0.00014 -0.00001
|
||
|
18 8D-2 0.00001 0.00004 0.00027 0.00013 -0.00006
|
||
|
19 9D 0 -0.00063 0.00003 0.00000 -0.00043 -0.00013
|
||
|
20 9D+1 0.00107 0.00045 -0.00094 -0.00007 0.00015
|
||
|
21 9D-1 0.00004 0.00042 -0.00043 -0.00024 0.00004
|
||
|
22 9D+2 -0.00010 0.00082 0.00030 0.00042 -0.00010
|
||
|
23 9D-2 -0.00036 -0.00068 0.00025 -0.00047 -0.00011
|
||
|
24 2 N 1S 0.00034 -0.00243 -0.00105 0.00167 0.00041
|
||
|
25 2S -0.00055 0.00267 0.00141 -0.00336 -0.00075
|
||
|
26 3S -0.00117 0.00693 0.00372 -0.00181 -0.00117
|
||
|
27 4S -0.00104 0.00382 0.00341 0.00218 -0.00039
|
||
|
28 5PX -0.00338 -0.00362 0.00193 -0.00134 -0.00005
|
||
|
29 5PY 0.00184 -0.01525 0.00314 -0.00598 -0.00093
|
||
|
30 5PZ 0.00062 -0.01291 -0.00602 -0.00178 0.00015
|
||
|
31 6PX -0.00175 -0.00507 0.00048 -0.00122 -0.00005
|
||
|
32 6PY -0.00070 -0.00871 0.00304 -0.00400 -0.00112
|
||
|
33 6PZ 0.00005 -0.00887 -0.00333 -0.00160 0.00013
|
||
|
34 7PX -0.00047 -0.00099 -0.00008 -0.00019 0.00000
|
||
|
35 7PY -0.00099 -0.00119 0.00156 -0.00013 -0.00033
|
||
|
36 7PZ 0.00008 -0.00156 -0.00072 -0.00061 0.00004
|
||
|
37 8D 0 0.00019 0.00013 -0.00061 0.00019 0.00006
|
||
|
38 8D+1 0.00000 -0.00033 -0.00004 -0.00006 0.00000
|
||
|
39 8D-1 -0.00073 -0.00043 0.00109 0.00022 -0.00017
|
||
|
40 8D+2 -0.00043 0.00095 0.00007 0.00038 0.00001
|
||
|
41 8D-2 0.00103 -0.00011 -0.00078 0.00007 0.00016
|
||
|
42 9D 0 0.00001 0.00024 0.00025 0.00050 0.00007
|
||
|
43 9D+1 -0.00040 -0.00030 0.00022 -0.00007 -0.00006
|
||
|
44 9D-1 -0.00032 -0.00068 0.00028 -0.00018 -0.00010
|
||
|
45 9D+2 0.00044 -0.00019 -0.00064 0.00019 0.00016
|
||
|
46 9D-2 0.00039 -0.00024 0.00004 -0.00002 0.00001
|
||
|
47 3 H 1S -0.00427 0.00325 0.01124 0.01196 -0.00025
|
||
|
48 2S -0.00189 0.00290 0.00511 0.00499 -0.00030
|
||
|
49 3S -0.00041 0.00047 0.00049 0.00021 -0.00008
|
||
|
50 4PX 0.00114 0.00026 -0.00107 -0.00010 0.00017
|
||
|
51 4PY 0.00037 0.00029 -0.00076 -0.00033 0.00009
|
||
|
52 4PZ -0.00003 -0.00014 -0.00040 -0.00086 -0.00011
|
||
|
53 5PX 0.00049 0.00011 -0.00081 -0.00026 0.00011
|
||
|
54 5PY 0.00036 0.00001 -0.00023 -0.00012 0.00002
|
||
|
55 5PZ -0.00055 -0.00016 0.00043 -0.00030 -0.00013
|
||
|
56 4 H 1S -0.01343 -0.00486 0.00459 -0.00641 -0.00101
|
||
|
57 2S -0.00531 -0.00184 0.00170 -0.00220 -0.00047
|
||
|
58 3S -0.00026 -0.00062 0.00015 -0.00015 -0.00003
|
||
|
59 4PX -0.00067 -0.00031 0.00005 -0.00043 0.00004
|
||
|
60 4PY 0.00060 0.00042 -0.00047 0.00034 0.00011
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||
|
65 5 H 1S -0.00185 -0.00028 0.00467 -0.00229 0.20740
|
||
|
66 2S -0.00225 0.00056 0.00151 -0.00170 0.07531
|
||
|
67 3S -0.00048 0.00023 -0.00010 -0.00026 0.00300
|
||
|
68 4PX -0.00004 0.00019 0.00003 0.00012 0.00494
|
||
|
69 4PY -0.00007 -0.00007 0.00036 -0.00007 0.00775
|
||
|
70 4PZ 0.00005 0.00022 -0.00037 0.00014 -0.01760
|
||
|
71 5PX -0.00019 0.00005 0.00024 -0.00008 0.00561
|
||
|
72 5PY -0.00022 0.00003 -0.00017 -0.00001 0.00176
|
||
|
73 5PZ 0.00019 0.00020 0.00001 0.00024 -0.00462
|
||
|
74 6 H 1S 0.00107 0.00204 -0.00442 0.00450 -0.03268
|
||
|
75 2S 0.00150 0.00110 -0.00200 0.00262 -0.02533
|
||
|
76 3S 0.00045 -0.00011 0.00011 0.00038 -0.00105
|
||
|
77 4PX -0.00001 0.00002 0.00023 -0.00030 -0.00112
|
||
|
78 4PY 0.00000 0.00005 0.00004 0.00015 -0.00174
|
||
|
79 4PZ -0.00006 0.00017 0.00010 0.00007 0.00657
|
||
|
80 5PX -0.00017 0.00007 0.00018 -0.00020 0.00026
|
||
|
81 5PY -0.00010 0.00018 -0.00012 0.00006 0.00436
|
||
|
82 5PZ 0.00007 0.00020 -0.00006 0.00023 -0.00111
|
||
|
66 67 68 69 70
|
||
|
66 2S 0.03408
|
||
|
67 3S 0.00277 0.00063
|
||
|
68 4PX 0.00163 0.00019 0.00052
|
||
|
69 4PY 0.00277 0.00008 0.00026 0.00043
|
||
|
70 4PZ -0.00543 -0.00011 -0.00041 -0.00061 0.00180
|
||
|
71 5PX 0.00257 0.00022 0.00025 0.00032 -0.00035
|
||
|
72 5PY 0.00103 0.00024 0.00021 0.00003 -0.00021
|
||
|
73 5PZ -0.00187 -0.00020 0.00004 -0.00010 0.00057
|
||
|
74 6 H 1S -0.02504 0.00076 0.00656 -0.00151 -0.00123
|
||
|
75 2S -0.01579 -0.00133 0.00181 -0.00119 0.00134
|
||
|
76 3S -0.00208 -0.00059 0.00007 0.00004 0.00001
|
||
|
77 4PX 0.00105 -0.00010 -0.00056 0.00002 0.00065
|
||
|
78 4PY -0.00090 0.00002 0.00025 0.00005 0.00011
|
||
|
79 4PZ 0.00234 0.00020 0.00051 0.00034 -0.00051
|
||
|
80 5PX 0.00102 0.00026 0.00000 0.00013 0.00016
|
||
|
81 5PY 0.00194 0.00005 0.00004 -0.00001 -0.00028
|
||
|
82 5PZ -0.00065 -0.00003 0.00026 0.00000 0.00015
|
||
|
71 72 73 74 75
|
||
|
71 5PX 0.00030
|
||
|
72 5PY 0.00009 0.00036
|
||
|
73 5PZ -0.00004 -0.00020 0.00047
|
||
|
74 6 H 1S -0.00096 0.00456 0.00071 0.20703
|
||
|
75 2S -0.00093 0.00111 0.00164 0.06527 0.03016
|
||
|
76 3S -0.00009 -0.00012 0.00029 0.00217 0.00264
|
||
|
77 4PX 0.00005 -0.00044 0.00021 -0.01828 -0.00472
|
||
|
78 4PY 0.00007 0.00008 0.00015 0.00575 0.00173
|
||
|
79 4PZ 0.00031 0.00019 0.00001 0.00464 0.00111
|
||
|
80 5PX 0.00017 -0.00013 0.00004 -0.00354 -0.00220
|
||
|
81 5PY 0.00003 0.00011 0.00000 -0.00110 0.00066
|
||
|
82 5PZ 0.00004 0.00005 0.00026 0.00498 0.00235
|
||
|
76 77 78 79 80
|
||
|
76 3S 0.00072
|
||
|
77 4PX -0.00009 0.00190
|
||
|
78 4PY 0.00011 -0.00046 0.00029
|
||
|
79 4PZ 0.00006 -0.00041 0.00020 0.00053
|
||
|
80 5PX -0.00030 0.00036 0.00003 0.00004 0.00039
|
||
|
81 5PY 0.00005 0.00009 -0.00017 0.00006 -0.00024
|
||
|
82 5PZ 0.00021 -0.00029 0.00021 0.00022 -0.00006
|
||
|
81 82
|
||
|
81 5PY 0.00058
|
||
|
82 5PZ 0.00006 0.00029
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.03675
|
||
|
2 2S -0.06979 0.18557
|
||
|
3 3S -0.10284 0.18285 0.21865
|
||
|
4 4S -0.02131 0.03061 0.05141 0.02268
|
||
|
5 5PX -0.01298 0.02815 0.09230 0.02992 0.26076
|
||
|
6 5PY -0.01031 0.02232 0.03738 0.01762 0.02309
|
||
|
7 5PZ 0.01468 -0.03263 -0.10200 -0.05700 -0.04691
|
||
|
8 6PX -0.01637 0.03925 0.08244 0.02761 0.14785
|
||
|
9 6PY 0.01736 -0.01975 -0.00888 0.00727 0.02418
|
||
|
10 6PZ 0.01793 -0.04344 -0.09028 -0.04050 -0.06054
|
||
|
11 7PX -0.00304 0.00710 0.01641 0.00617 0.02573
|
||
|
12 7PY 0.00369 -0.00423 -0.00275 -0.00065 0.00762
|
||
|
13 7PZ 0.00236 -0.00559 -0.01512 -0.00758 -0.01786
|
||
|
14 8D 0 0.00071 -0.00118 -0.00166 -0.00136 0.00642
|
||
|
15 8D+1 -0.00094 0.00224 0.00396 0.00137 0.00426
|
||
|
16 8D-1 -0.00041 0.00107 0.00107 -0.00082 0.00350
|
||
|
17 8D+2 0.00095 -0.00135 -0.00176 0.00028 -0.00938
|
||
|
18 8D-2 0.00053 -0.00125 -0.00194 -0.00070 0.00118
|
||
|
19 9D 0 0.00496 -0.00817 -0.00869 -0.00012 -0.00826
|
||
|
20 9D+1 0.00159 -0.00365 -0.00001 0.00114 0.00848
|
||
|
21 9D-1 0.00195 -0.00311 -0.00171 0.00070 -0.00309
|
||
|
22 9D+2 0.00803 -0.01304 -0.01311 -0.00275 0.00440
|
||
|
23 9D-2 -0.00095 0.00141 0.00042 0.00029 -0.00637
|
||
|
24 2 N 1S 0.00195 -0.00378 0.02135 0.00859 -0.00035
|
||
|
25 2S -0.00378 0.00421 -0.03224 -0.01223 0.00072
|
||
|
26 3S 0.02135 -0.03224 -0.06933 -0.02426 0.00240
|
||
|
27 4S 0.00859 -0.01223 -0.02426 -0.01424 0.01107
|
||
|
28 5PX 0.00035 -0.00072 -0.00240 -0.01107 -0.00898
|
||
|
29 5PY -0.02420 0.05008 0.05191 0.00100 -0.00218
|
||
|
30 5PZ -0.00226 0.00387 0.01850 0.03605 -0.00109
|
||
|
31 6PX -0.00160 0.00234 0.00673 -0.00026 -0.00835
|
||
|
32 6PY 0.00722 -0.00234 -0.00861 -0.00576 -0.00788
|
||
|
33 6PZ -0.00371 0.00811 0.02023 0.02107 -0.00721
|
||
|
34 7PX -0.00034 0.00055 0.00117 0.00104 -0.00338
|
||
|
35 7PY 0.00243 -0.00267 -0.00693 -0.00382 -0.00362
|
||
|
36 7PZ -0.00105 0.00141 0.00372 0.00341 -0.00193
|
||
|
37 8D 0 0.00167 -0.00336 -0.00181 0.00218 0.00134
|
||
|
38 8D+1 -0.00041 0.00075 0.00117 0.00039 -0.00005
|
||
|
39 8D-1 0.00008 -0.00040 -0.00301 -0.00251 -0.00272
|
||
|
40 8D+2 0.00342 -0.00690 -0.00693 -0.00139 -0.00111
|
||
|
41 8D-2 -0.00102 0.00223 0.00508 0.00193 0.00905
|
||
|
42 9D 0 -0.00196 0.00261 0.00333 -0.00082 0.00285
|
||
|
43 9D+1 0.00018 -0.00044 -0.00210 -0.00040 -0.00198
|
||
|
44 9D-1 -0.00038 0.00153 -0.00016 0.00032 -0.00296
|
||
|
45 9D+2 -0.00342 0.00405 0.00759 0.00298 0.00100
|
||
|
46 9D-2 -0.00039 0.00052 0.00093 -0.00076 0.00542
|
||
|
47 3 H 1S -0.03416 0.07010 0.03291 -0.02117 0.04659
|
||
|
48 2S -0.00128 0.00776 -0.00589 -0.01297 0.01741
|
||
|
49 3S 0.00078 -0.00125 -0.00290 -0.00131 -0.00316
|
||
|
50 4PX 0.00121 -0.00200 0.00181 0.00182 0.00884
|
||
|
51 4PY 0.00153 -0.00302 -0.00071 0.00140 -0.00019
|
||
|
52 4PZ 0.00632 -0.01229 -0.01000 -0.00030 -0.00477
|
||
|
53 5PX 0.00019 -0.00061 0.00160 0.00182 0.00163
|
||
|
54 5PY -0.00010 -0.00157 -0.00134 -0.00014 0.00421
|
||
|
55 5PZ 0.00144 -0.00499 -0.00620 -0.00174 -0.00450
|
||
|
56 4 H 1S -0.03480 0.07242 0.03918 0.00724 -0.18431
|
||
|
57 2S 0.00232 0.00163 -0.00543 -0.00034 -0.06421
|
||
|
58 3S -0.00024 0.00086 0.00077 -0.00002 -0.00169
|
||
|
59 4PX -0.00649 0.01271 0.01030 0.00183 -0.01207
|
||
|
60 4PY 0.00088 -0.00183 0.00007 0.00065 0.00713
|
||
|
61 4PZ -0.00105 0.00171 -0.00217 -0.00209 -0.00734
|
||
|
62 5PX 0.00020 0.00212 0.00354 0.00127 0.00002
|
||
|
63 5PY -0.00194 0.00218 0.00186 0.00112 -0.00191
|
||
|
64 5PZ 0.00072 -0.00124 -0.00331 -0.00145 -0.00725
|
||
|
65 5 H 1S 0.00181 -0.00536 -0.00287 0.03144 0.01453
|
||
|
66 2S 0.00316 -0.00243 0.01420 0.02000 0.03219
|
||
|
67 3S -0.00018 0.00136 0.00541 0.00265 0.01015
|
||
|
68 4PX -0.00001 -0.00004 -0.00034 0.00047 -0.00053
|
||
|
69 4PY -0.00045 0.00046 0.00042 0.00117 0.00053
|
||
|
70 4PZ -0.00033 0.00100 0.00289 -0.00121 -0.00063
|
||
|
71 5PX -0.00001 0.00013 0.00143 0.00158 0.00205
|
||
|
72 5PY 0.00272 -0.00550 -0.00447 -0.00038 0.00335
|
||
|
73 5PZ -0.00182 0.00248 0.00188 -0.00015 -0.00681
|
||
|
74 6 H 1S 0.00741 -0.01681 -0.04520 -0.02707 -0.02615
|
||
|
75 2S 0.01175 -0.02143 -0.03687 -0.01519 -0.04838
|
||
|
76 3S 0.00149 -0.00304 -0.00714 -0.00259 -0.01237
|
||
|
77 4PX -0.00038 0.00111 0.00412 0.00210 0.00058
|
||
|
78 4PY -0.00053 0.00088 0.00030 -0.00047 -0.00109
|
||
|
79 4PZ 0.00002 -0.00011 -0.00016 0.00085 -0.00014
|
||
|
80 5PX -0.00307 0.00539 0.00749 0.00201 0.00580
|
||
|
81 5PY 0.00238 -0.00409 -0.00319 0.00094 -0.00433
|
||
|
82 5PZ -0.00005 0.00019 -0.00041 -0.00026 -0.00446
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.18801
|
||
|
7 5PZ -0.02467 0.26584
|
||
|
8 6PX 0.03241 -0.06295 0.09227
|
||
|
9 6PY 0.09791 -0.03006 0.02249 0.06445
|
||
|
10 6PZ -0.03082 0.15532 -0.05807 -0.02264 0.09882
|
||
|
11 7PX 0.00222 -0.01814 0.01673 0.00244 -0.01390
|
||
|
12 7PY 0.01257 -0.00268 0.00492 0.00931 -0.00231
|
||
|
13 7PZ -0.00684 0.02504 -0.01367 -0.00533 0.01696
|
||
|
14 8D 0 0.00689 0.01062 0.00249 0.00312 0.00469
|
||
|
15 8D+1 0.00231 -0.00381 0.00312 0.00125 -0.00298
|
||
|
16 8D-1 0.00479 0.00122 0.00216 0.00280 0.00005
|
||
|
17 8D+2 0.01156 -0.00163 -0.00399 0.00538 -0.00046
|
||
|
18 8D-2 -0.00304 0.00346 -0.00007 -0.00126 0.00194
|
||
|
19 9D 0 0.00008 -0.00427 -0.00455 0.00205 -0.00058
|
||
|
20 9D+1 -0.00078 -0.00707 0.00492 0.00137 -0.00434
|
||
|
21 9D-1 0.00357 -0.00703 -0.00077 0.00287 -0.00335
|
||
|
22 9D+2 -0.00031 0.00470 0.00042 0.00308 0.00369
|
||
|
23 9D-2 -0.00596 -0.00127 -0.00346 -0.00383 0.00007
|
||
|
24 2 N 1S 0.02420 -0.00226 0.00160 -0.00722 -0.00371
|
||
|
25 2S -0.05008 0.00387 -0.00234 0.00234 0.00811
|
||
|
26 3S -0.05191 0.01850 -0.00673 0.00861 0.02023
|
||
|
27 4S -0.00100 0.03605 0.00026 0.00576 0.02107
|
||
|
28 5PX -0.00218 0.00109 -0.00835 -0.00788 0.00721
|
||
|
29 5PY -0.15861 0.00556 -0.01005 -0.10587 0.00673
|
||
|
30 5PZ -0.00556 -0.00923 0.00150 -0.01238 -0.01176
|
||
|
31 6PX -0.01005 -0.00150 -0.00654 -0.01452 0.00209
|
||
|
32 6PY -0.10587 0.01238 -0.01452 -0.05854 0.01450
|
||
|
33 6PZ -0.00673 -0.01176 -0.00209 -0.01450 -0.00954
|
||
|
34 7PX 0.00184 -0.00062 -0.00175 -0.00070 -0.00005
|
||
|
35 7PY -0.01525 0.01291 -0.00507 -0.00871 0.00887
|
||
|
36 7PZ -0.00314 -0.00602 -0.00048 -0.00304 -0.00333
|
||
|
37 8D 0 0.00598 -0.00178 0.00122 0.00400 -0.00160
|
||
|
38 8D+1 -0.00093 -0.00015 -0.00005 -0.00112 -0.00013
|
||
|
39 8D-1 -0.00461 0.00970 -0.00311 -0.00364 0.00602
|
||
|
40 8D+2 0.00968 0.00054 -0.00069 0.00661 0.00090
|
||
|
41 8D-2 -0.00130 -0.00299 0.00528 -0.00077 -0.00300
|
||
|
42 9D 0 0.00466 0.00393 0.00146 0.00058 0.00142
|
||
|
43 9D+1 -0.00052 0.00241 -0.00146 0.00001 0.00172
|
||
|
44 9D-1 -0.00438 0.00290 -0.00201 -0.00273 0.00178
|
||
|
45 9D+2 0.00639 -0.00386 0.00193 0.00088 -0.00355
|
||
|
46 9D-2 -0.00589 0.00151 0.00216 -0.00310 0.00073
|
||
|
47 3 H 1S 0.05956 0.17838 0.01421 0.00774 0.08021
|
||
|
48 2S 0.01981 0.07156 0.00282 0.00519 0.03490
|
||
|
49 3S 0.00187 0.00346 -0.00197 0.00126 0.00223
|
||
|
50 4PX -0.00048 -0.00751 0.00535 0.00115 -0.00489
|
||
|
51 4PY 0.00240 -0.00893 0.00090 0.00259 -0.00464
|
||
|
52 4PZ -0.00762 -0.01058 -0.00305 -0.00111 -0.00329
|
||
|
53 5PX 0.00212 -0.00771 0.00192 0.00196 -0.00447
|
||
|
54 5PY -0.00342 -0.00104 0.00191 -0.00045 -0.00051
|
||
|
55 5PZ -0.00421 0.00028 -0.00332 -0.00125 0.00175
|
||
|
56 4 H 1S 0.04705 -0.04221 -0.08105 0.00354 -0.01263
|
||
|
57 2S 0.01663 -0.01613 -0.03092 0.00330 -0.00206
|
||
|
58 3S -0.00200 0.00079 -0.00120 -0.00211 0.00074
|
||
|
59 4PX 0.00637 -0.00465 -0.00400 0.00067 -0.00296
|
||
|
60 4PY 0.00318 -0.00027 0.00388 0.00241 -0.00103
|
||
|
61 4PZ 0.00006 0.00942 -0.00486 -0.00142 0.00580
|
||
|
62 5PX 0.00522 -0.00308 0.00094 0.00184 -0.00226
|
||
|
63 5PY -0.00714 -0.00286 -0.00090 -0.00375 -0.00132
|
||
|
64 5PZ -0.00084 0.00193 -0.00431 -0.00070 0.00224
|
||
|
65 5 H 1S 0.03105 -0.02999 0.01568 0.03193 -0.02425
|
||
|
66 2S 0.01761 -0.03866 0.02370 0.01570 -0.02786
|
||
|
67 3S 0.00352 -0.00774 0.00670 0.00259 -0.00578
|
||
|
68 4PX 0.00009 -0.00090 -0.00021 0.00033 -0.00036
|
||
|
69 4PY -0.00328 -0.00062 0.00022 -0.00150 -0.00045
|
||
|
70 4PZ -0.00236 -0.00034 -0.00060 -0.00356 0.00012
|
||
|
71 5PX -0.00204 -0.00335 0.00138 -0.00083 -0.00211
|
||
|
72 5PY 0.00097 -0.00122 0.00141 0.00216 -0.00037
|
||
|
73 5PZ -0.00136 -0.00065 -0.00346 -0.00244 0.00027
|
||
|
74 6 H 1S 0.01747 0.01648 -0.01822 0.02323 0.02043
|
||
|
75 2S 0.00783 0.01817 -0.03014 0.00528 0.01970
|
||
|
76 3S -0.00401 0.00683 -0.00800 -0.00270 0.00577
|
||
|
77 4PX -0.00134 -0.00007 0.00042 -0.00317 -0.00085
|
||
|
78 4PY -0.00332 -0.00084 -0.00073 -0.00178 0.00000
|
||
|
79 4PZ -0.00027 -0.00095 -0.00001 0.00009 -0.00050
|
||
|
80 5PX -0.00199 -0.00322 0.00383 -0.00209 -0.00304
|
||
|
81 5PY 0.00624 -0.00469 -0.00157 0.00415 -0.00213
|
||
|
82 5PZ -0.00013 -0.00107 -0.00229 -0.00051 0.00005
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00334
|
||
|
12 7PY 0.00062 0.00192
|
||
|
13 7PZ -0.00293 -0.00059 0.00328
|
||
|
14 8D 0 -0.00003 0.00064 0.00044 0.00102
|
||
|
15 8D+1 0.00059 0.00019 -0.00059 0.00003 0.00013
|
||
|
16 8D-1 0.00023 0.00083 0.00001 0.00039 0.00008
|
||
|
17 8D+2 -0.00084 0.00045 0.00013 0.00014 -0.00001
|
||
|
18 8D-2 0.00001 0.00004 0.00027 0.00013 -0.00006
|
||
|
19 9D 0 -0.00063 0.00003 0.00000 -0.00043 -0.00013
|
||
|
20 9D+1 0.00107 0.00045 -0.00094 -0.00007 0.00015
|
||
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||
|
71 5PX 0.00010 0.00019 0.00018 0.00016 0.00003
|
||
|
72 5PY 0.00018 0.00035 0.00016 0.00023 0.00021
|
||
|
73 5PZ -0.00002 0.00005 -0.00003 -0.00021 0.00012
|
||
|
74 6 H 1S 0.00066 0.00037 0.00102 0.00431 0.00677
|
||
|
75 2S 0.00032 0.00120 -0.00004 0.00017 0.00286
|
||
|
76 3S -0.00015 0.00020 -0.00020 -0.00011 0.00031
|
||
|
77 4PX -0.00009 -0.00004 -0.00013 -0.00054 -0.00055
|
||
|
78 4PY 0.00000 0.00014 0.00004 0.00018 0.00027
|
||
|
79 4PZ 0.00007 0.00005 0.00019 0.00022 0.00019
|
||
|
80 5PX -0.00007 -0.00022 0.00005 0.00003 -0.00020
|
||
|
81 5PY 0.00036 0.00037 0.00024 -0.00017 -0.00001
|
||
|
82 5PZ 0.00007 0.00014 0.00008 0.00001 0.00024
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.20703
|
||
|
57 2S 0.06527 0.03016
|
||
|
58 3S 0.00217 0.00264 0.00072
|
||
|
59 4PX 0.01828 0.00472 0.00009 0.00190
|
||
|
60 4PY -0.00575 -0.00173 -0.00011 -0.00046 0.00029
|
||
|
61 4PZ 0.00464 0.00111 0.00006 0.00041 -0.00020
|
||
|
62 5PX 0.00354 0.00220 0.00030 0.00036 0.00003
|
||
|
63 5PY 0.00110 -0.00066 -0.00005 0.00009 -0.00017
|
||
|
64 5PZ 0.00498 0.00235 0.00021 0.00029 -0.00021
|
||
|
65 5 H 1S 0.00406 -0.00482 -0.00036 0.00008 0.00189
|
||
|
66 2S -0.01257 -0.00459 -0.00012 -0.00099 0.00148
|
||
|
67 3S -0.00465 -0.00092 0.00011 -0.00027 0.00030
|
||
|
68 4PX 0.00153 0.00181 0.00048 0.00005 -0.00002
|
||
|
69 4PY -0.00066 -0.00032 0.00015 -0.00009 0.00000
|
||
|
70 4PZ 0.00037 0.00120 0.00020 0.00004 -0.00014
|
||
|
71 5PX -0.00102 0.00004 0.00020 -0.00013 0.00004
|
||
|
72 5PY -0.00431 -0.00017 0.00011 -0.00054 0.00018
|
||
|
73 5PZ 0.00677 0.00286 0.00031 0.00055 -0.00027
|
||
|
74 6 H 1S 0.02595 0.03190 0.00629 0.00095 -0.00107
|
||
|
75 2S 0.03190 0.02160 0.00248 0.00138 -0.00117
|
||
|
76 3S 0.00629 0.00248 0.00017 0.00029 -0.00034
|
||
|
77 4PX -0.00095 -0.00138 -0.00029 -0.00003 0.00005
|
||
|
78 4PY 0.00107 0.00117 0.00034 0.00005 -0.00013
|
||
|
79 4PZ 0.00107 0.00150 0.00045 0.00001 0.00000
|
||
|
80 5PX -0.00204 -0.00110 0.00011 0.00002 0.00005
|
||
|
81 5PY 0.00442 0.00200 -0.00011 0.00023 0.00004
|
||
|
82 5PZ 0.00450 0.00262 0.00038 0.00030 -0.00015
|
||
|
61 62 63 64 65
|
||
|
61 4PZ 0.00053
|
||
|
62 5PX -0.00004 0.00039
|
||
|
63 5PY -0.00006 -0.00024 0.00058
|
||
|
64 5PZ 0.00022 0.00006 -0.00006 0.00029
|
||
|
65 5 H 1S -0.00185 -0.00028 0.00467 -0.00229 0.20740
|
||
|
66 2S -0.00225 0.00056 0.00151 -0.00170 0.07531
|
||
|
67 3S -0.00048 0.00023 -0.00010 -0.00026 0.00300
|
||
|
68 4PX -0.00004 0.00019 0.00003 0.00012 0.00494
|
||
|
69 4PY -0.00007 -0.00007 0.00036 -0.00007 0.00775
|
||
|
70 4PZ 0.00005 0.00022 -0.00037 0.00014 -0.01760
|
||
|
71 5PX -0.00019 0.00005 0.00024 -0.00008 0.00561
|
||
|
72 5PY -0.00022 0.00003 -0.00017 -0.00001 0.00176
|
||
|
73 5PZ 0.00019 0.00020 0.00001 0.00024 -0.00462
|
||
|
74 6 H 1S 0.00107 0.00204 -0.00442 0.00450 -0.03268
|
||
|
75 2S 0.00150 0.00110 -0.00200 0.00262 -0.02533
|
||
|
76 3S 0.00045 -0.00011 0.00011 0.00038 -0.00105
|
||
|
77 4PX -0.00001 0.00002 0.00023 -0.00030 -0.00112
|
||
|
78 4PY 0.00000 0.00005 0.00004 0.00015 -0.00174
|
||
|
79 4PZ -0.00006 0.00017 0.00010 0.00007 0.00657
|
||
|
80 5PX -0.00017 0.00007 0.00018 -0.00020 0.00026
|
||
|
81 5PY -0.00010 0.00018 -0.00012 0.00006 0.00436
|
||
|
82 5PZ 0.00007 0.00020 -0.00006 0.00023 -0.00111
|
||
|
66 67 68 69 70
|
||
|
66 2S 0.03408
|
||
|
67 3S 0.00277 0.00063
|
||
|
68 4PX 0.00163 0.00019 0.00052
|
||
|
69 4PY 0.00277 0.00008 0.00026 0.00043
|
||
|
70 4PZ -0.00543 -0.00011 -0.00041 -0.00061 0.00180
|
||
|
71 5PX 0.00257 0.00022 0.00025 0.00032 -0.00035
|
||
|
72 5PY 0.00103 0.00024 0.00021 0.00003 -0.00021
|
||
|
73 5PZ -0.00187 -0.00020 0.00004 -0.00010 0.00057
|
||
|
74 6 H 1S -0.02504 0.00076 0.00656 -0.00151 -0.00123
|
||
|
75 2S -0.01579 -0.00133 0.00181 -0.00119 0.00134
|
||
|
76 3S -0.00208 -0.00059 0.00007 0.00004 0.00001
|
||
|
77 4PX 0.00105 -0.00010 -0.00056 0.00002 0.00065
|
||
|
78 4PY -0.00090 0.00002 0.00025 0.00005 0.00011
|
||
|
79 4PZ 0.00234 0.00020 0.00051 0.00034 -0.00051
|
||
|
80 5PX 0.00102 0.00026 0.00000 0.00013 0.00016
|
||
|
81 5PY 0.00194 0.00005 0.00004 -0.00001 -0.00028
|
||
|
82 5PZ -0.00065 -0.00003 0.00026 0.00000 0.00015
|
||
|
71 72 73 74 75
|
||
|
71 5PX 0.00030
|
||
|
72 5PY 0.00009 0.00036
|
||
|
73 5PZ -0.00004 -0.00020 0.00047
|
||
|
74 6 H 1S -0.00096 0.00456 0.00071 0.20703
|
||
|
75 2S -0.00093 0.00111 0.00164 0.06527 0.03016
|
||
|
76 3S -0.00009 -0.00012 0.00029 0.00217 0.00264
|
||
|
77 4PX 0.00005 -0.00044 0.00021 -0.01828 -0.00472
|
||
|
78 4PY 0.00007 0.00008 0.00015 0.00575 0.00173
|
||
|
79 4PZ 0.00031 0.00019 0.00001 0.00464 0.00111
|
||
|
80 5PX 0.00017 -0.00013 0.00004 -0.00354 -0.00220
|
||
|
81 5PY 0.00003 0.00011 0.00000 -0.00110 0.00066
|
||
|
82 5PZ 0.00004 0.00005 0.00026 0.00498 0.00235
|
||
|
76 77 78 79 80
|
||
|
76 3S 0.00072
|
||
|
77 4PX -0.00009 0.00190
|
||
|
78 4PY 0.00011 -0.00046 0.00029
|
||
|
79 4PZ 0.00006 -0.00041 0.00020 0.00053
|
||
|
80 5PX -0.00030 0.00036 0.00003 0.00004 0.00039
|
||
|
81 5PY 0.00005 0.00009 -0.00017 0.00006 -0.00024
|
||
|
82 5PZ 0.00021 -0.00029 0.00021 0.00022 -0.00006
|
||
|
81 82
|
||
|
81 5PY 0.00058
|
||
|
82 5PZ 0.00006 0.00029
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 2.07349
|
||
|
2 2S -0.03021 0.37113
|
||
|
3 3S -0.03738 0.29082 0.43729
|
||
|
4 4S -0.00304 0.02455 0.07640 0.04535
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.52151
|
||
|
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 0.15440
|
||
|
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 0.00736
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 -0.00002 0.00157 0.00078 0.00000
|
||
|
25 2S -0.00002 0.00063 -0.01461 -0.00647 0.00000
|
||
|
26 3S 0.00157 -0.01461 -0.06054 -0.02528 0.00000
|
||
|
27 4S 0.00078 -0.00647 -0.02528 -0.02272 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00059
|
||
|
29 5PY -0.00036 0.01167 0.01906 0.00014 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00240
|
||
|
32 6PY 0.00133 -0.00209 -0.00979 -0.00338 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00065
|
||
|
35 7PY 0.00028 -0.00165 -0.00732 -0.00413 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 -0.00004 0.00063 0.00024 -0.00004 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00013 0.00226 0.00158 0.00004 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00181
|
||
|
42 9D 0 0.00026 -0.00130 -0.00138 0.00007 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00078 -0.00349 -0.00544 -0.00046 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00316
|
||
|
47 3 H 1S -0.00349 0.04442 0.03186 -0.01653 0.00677
|
||
|
48 2S -0.00019 0.00633 -0.00820 -0.02043 0.00111
|
||
|
49 3S 0.00006 -0.00056 -0.00271 -0.00222 -0.00003
|
||
|
50 4PX -0.00006 0.00039 -0.00026 -0.00007 0.00309
|
||
|
51 4PY -0.00012 0.00097 0.00017 -0.00008 0.00002
|
||
|
52 4PZ -0.00117 0.00964 0.00580 0.00004 0.00117
|
||
|
53 5PX -0.00001 0.00014 -0.00044 -0.00027 0.00072
|
||
|
54 5PY 0.00001 0.00058 0.00061 0.00004 -0.00014
|
||
|
55 5PZ -0.00029 0.00454 0.00693 0.00104 0.00038
|
||
|
56 4 H 1S -0.00360 0.04629 0.03810 0.00566 0.11330
|
||
|
57 2S 0.00035 0.00133 -0.00758 -0.00053 0.01723
|
||
|
58 3S -0.00002 0.00038 0.00072 -0.00003 0.00007
|
||
|
59 4PX -0.00127 0.01039 0.00619 0.00028 0.00795
|
||
|
60 4PY -0.00005 0.00046 -0.00001 -0.00003 0.00237
|
||
|
61 4PZ -0.00004 0.00031 -0.00029 -0.00007 0.00173
|
||
|
62 5PX 0.00004 0.00200 0.00409 0.00078 0.00000
|
||
|
63 5PY 0.00012 -0.00063 -0.00066 -0.00021 -0.00021
|
||
|
64 5PZ 0.00003 -0.00026 -0.00084 -0.00020 0.00058
|
||
|
65 5 H 1S 0.00000 -0.00014 -0.00049 0.01333 -0.00007
|
||
|
66 2S 0.00012 -0.00062 0.00814 0.01994 -0.00062
|
||
|
67 3S -0.00001 0.00044 0.00376 0.00357 -0.00007
|
||
|
68 4PX 0.00000 0.00000 -0.00001 0.00001 0.00000
|
||
|
69 4PY 0.00000 0.00001 0.00007 0.00018 0.00000
|
||
|
70 4PZ 0.00000 -0.00001 -0.00024 0.00009 0.00000
|
||
|
71 5PX 0.00000 0.00001 0.00015 0.00014 0.00023
|
||
|
72 5PY 0.00023 -0.00264 -0.00372 -0.00027 -0.00014
|
||
|
73 5PZ 0.00008 -0.00060 -0.00079 0.00005 -0.00015
|
||
|
74 6 H 1S 0.00001 -0.00056 -0.00888 -0.01204 -0.00066
|
||
|
75 2S 0.00052 -0.00595 -0.02264 -0.01569 -0.00428
|
||
|
76 3S 0.00008 -0.00101 -0.00508 -0.00355 -0.00036
|
||
|
77 4PX 0.00000 -0.00002 -0.00042 -0.00018 -0.00001
|
||
|
78 4PY 0.00000 0.00003 0.00006 -0.00007 -0.00004
|
||
|
79 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
80 5PX 0.00015 -0.00150 -0.00352 -0.00079 0.00017
|
||
|
81 5PY 0.00021 -0.00208 -0.00273 0.00067 -0.00081
|
||
|
82 5PZ 0.00000 0.00001 -0.00004 -0.00002 -0.00010
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.37603
|
||
|
7 5PZ 0.00000 0.53169
|
||
|
8 6PX 0.00000 0.00000 0.18454
|
||
|
9 6PY 0.10225 0.00000 0.00000 0.12889
|
||
|
10 6PZ 0.00000 0.16221 0.00000 0.00000 0.19765
|
||
|
11 7PX 0.00000 0.00000 0.01953 0.00000 0.00000
|
||
|
12 7PY 0.00359 0.00000 0.00000 0.01087 0.00000
|
||
|
13 7PZ 0.00000 0.00716 0.00000 0.00000 0.01981
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S -0.00036 0.00000 0.00000 0.00133 0.00000
|
||
|
25 2S 0.01167 0.00000 0.00000 -0.00209 0.00000
|
||
|
26 3S 0.01906 0.00000 0.00000 -0.00979 0.00000
|
||
|
27 4S 0.00014 0.00000 0.00000 -0.00338 0.00000
|
||
|
28 5PX 0.00000 0.00000 -0.00240 0.00000 0.00000
|
||
|
29 5PY 0.05422 0.00000 0.00000 0.04792 0.00000
|
||
|
30 5PZ 0.00000 -0.00061 0.00000 0.00000 -0.00338
|
||
|
31 6PX 0.00000 0.00000 -0.00584 0.00000 0.00000
|
||
|
32 6PY 0.04792 0.00000 0.00000 0.03197 0.00000
|
||
|
33 6PZ 0.00000 -0.00338 0.00000 0.00000 -0.00853
|
||
|
34 7PX 0.00000 0.00000 -0.00147 0.00000 0.00000
|
||
|
35 7PY -0.00066 0.00000 0.00000 -0.00250 0.00000
|
||
|
36 7PZ 0.00000 -0.00117 0.00000 0.00000 -0.00280
|
||
|
37 8D 0 0.00145 0.00000 0.00000 0.00022 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00194 0.00000 0.00000 0.00210
|
||
|
40 8D+2 0.00407 0.00000 0.00000 0.00063 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00185 0.00000 0.00000
|
||
|
42 9D 0 0.00054 0.00000 0.00000 -0.00006 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00169 0.00000 0.00000 0.00198
|
||
|
45 9D+2 0.00128 0.00000 0.00000 -0.00017 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00239 0.00000 0.00000
|
||
|
47 3 H 1S 0.01433 0.10522 0.00385 0.00347 0.08816
|
||
|
48 2S 0.00210 0.01855 0.00057 0.00173 0.02855
|
||
|
49 3S 0.00003 0.00013 -0.00009 0.00009 0.00041
|
||
|
50 4PX 0.00005 0.00184 0.00352 -0.00008 0.00086
|
||
|
51 4PY 0.00059 0.00363 -0.00006 0.00151 0.00135
|
||
|
52 4PZ 0.00310 0.00620 0.00053 0.00032 0.00004
|
||
|
53 5PX -0.00007 0.00064 0.00255 -0.00014 0.00078
|
||
|
54 5PY -0.00139 0.00014 -0.00014 -0.00056 0.00015
|
||
|
55 5PZ 0.00058 0.00003 0.00058 0.00036 0.00116
|
||
|
56 4 H 1S 0.00894 0.00569 0.09234 0.00125 0.00315
|
||
|
57 2S 0.00138 0.00095 0.02616 0.00086 0.00038
|
||
|
58 3S -0.00002 -0.00001 0.00023 -0.00012 -0.00003
|
||
|
59 4PX 0.00212 0.00109 0.00023 0.00016 0.00049
|
||
|
60 4PY 0.00100 -0.00002 0.00091 0.00152 -0.00005
|
||
|
61 4PZ 0.00000 0.00343 0.00081 -0.00007 0.00387
|
||
|
62 5PX 0.00058 0.00024 0.00058 0.00043 0.00038
|
||
|
63 5PY -0.00307 -0.00007 -0.00021 -0.00488 -0.00007
|
||
|
64 5PZ -0.00002 0.00086 0.00072 -0.00004 0.00300
|
||
|
65 5 H 1S -0.00116 -0.00057 -0.00077 -0.01251 -0.00482
|
||
|
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||
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00057
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00033 0.00000
|
||
|
63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S 0.00004 -0.00075 -0.00012 0.00000 -0.00002
|
||
|
66 2S -0.00197 -0.00236 -0.00010 -0.00004 -0.00017
|
||
|
67 3S -0.00152 -0.00077 0.00016 -0.00001 -0.00002
|
||
|
68 4PX 0.00000 -0.00007 -0.00001 0.00000 0.00000
|
||
|
69 4PY -0.00001 -0.00004 0.00001 0.00000 0.00000
|
||
|
70 4PZ 0.00000 -0.00007 -0.00001 0.00000 0.00000
|
||
|
71 5PX 0.00010 -0.00001 -0.00003 0.00000 0.00000
|
||
|
72 5PY -0.00128 -0.00011 0.00005 -0.00005 -0.00003
|
||
|
73 5PZ -0.00107 -0.00099 -0.00007 -0.00003 -0.00004
|
||
|
74 6 H 1S 0.00008 0.00300 0.00177 0.00000 0.00000
|
||
|
75 2S 0.00300 0.00808 0.00182 0.00008 0.00007
|
||
|
76 3S 0.00177 0.00182 0.00023 0.00002 0.00002
|
||
|
77 4PX 0.00000 0.00008 0.00002 0.00000 0.00000
|
||
|
78 4PY 0.00000 0.00007 0.00002 0.00000 0.00000
|
||
|
79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 5PX 0.00031 0.00045 -0.00003 0.00000 0.00001
|
||
|
81 5PY 0.00071 0.00088 -0.00004 0.00003 0.00000
|
||
|
82 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 4PZ 0.00107
|
||
|
62 5PX 0.00000 0.00079
|
||
|
63 5PY 0.00000 0.00000 0.00117
|
||
|
64 5PZ 0.00020 0.00000 0.00000 0.00057
|
||
|
65 5 H 1S -0.00001 -0.00003 -0.00138 -0.00036 0.41480
|
||
|
66 2S -0.00014 0.00012 -0.00097 -0.00059 0.10315
|
||
|
67 3S -0.00002 0.00003 0.00004 -0.00006 0.00182
|
||
|
68 4PX 0.00000 0.00001 0.00000 -0.00001 0.00000
|
||
|
69 4PY 0.00000 -0.00001 -0.00007 -0.00001 0.00000
|
||
|
70 4PZ 0.00000 -0.00001 -0.00005 0.00000 0.00000
|
||
|
71 5PX 0.00001 0.00001 0.00008 0.00001 0.00000
|
||
|
72 5PY -0.00003 0.00001 0.00009 0.00000 0.00000
|
||
|
73 5PZ 0.00000 -0.00003 0.00000 0.00004 0.00000
|
||
|
74 6 H 1S 0.00000 0.00031 0.00071 0.00000 -0.00579
|
||
|
75 2S 0.00000 0.00045 0.00088 0.00000 -0.01370
|
||
|
76 3S 0.00000 -0.00003 -0.00004 0.00000 -0.00049
|
||
|
77 4PX 0.00000 0.00000 0.00003 0.00000 0.00019
|
||
|
78 4PY 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00107
|
||
|
80 5PX 0.00000 -0.00002 0.00010 0.00000 -0.00017
|
||
|
81 5PY 0.00000 0.00010 0.00004 0.00000 -0.00020
|
||
|
82 5PZ 0.00000 0.00000 0.00000 0.00007 -0.00071
|
||
|
66 67 68 69 70
|
||
|
66 2S 0.06815
|
||
|
67 3S 0.00392 0.00127
|
||
|
68 4PX 0.00000 0.00000 0.00104
|
||
|
69 4PY 0.00000 0.00000 0.00000 0.00085
|
||
|
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00360
|
||
|
71 5PX 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
72 5PY 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00054
|
||
|
74 6 H 1S -0.01354 0.00035 0.00111 -0.00002 0.00020
|
||
|
75 2S -0.01768 -0.00149 0.00043 -0.00002 -0.00030
|
||
|
76 3S -0.00235 -0.00102 0.00000 0.00000 0.00000
|
||
|
77 4PX -0.00025 0.00001 0.00009 0.00000 0.00014
|
||
|
78 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
79 4PZ 0.00053 0.00001 0.00011 0.00001 0.00007
|
||
|
80 5PX -0.00084 -0.00008 0.00000 0.00000 0.00005
|
||
|
81 5PY -0.00011 0.00000 0.00000 0.00000 -0.00001
|
||
|
82 5PZ -0.00052 -0.00001 0.00009 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 5PX 0.00061
|
||
|
72 5PY 0.00000 0.00073
|
||
|
73 5PZ 0.00000 0.00000 0.00094
|
||
|
74 6 H 1S -0.00064 0.00021 -0.00046 0.41406
|
||
|
75 2S -0.00077 0.00006 -0.00130 0.08941 0.06033
|
||
|
76 3S -0.00003 0.00000 -0.00009 0.00132 0.00374
|
||
|
77 4PX 0.00000 0.00001 0.00007 0.00000 0.00000
|
||
|
78 4PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
79 4PZ 0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
80 5PX 0.00005 0.00001 0.00003 0.00000 0.00000
|
||
|
81 5PY 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
82 5PZ 0.00003 0.00000 0.00010 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 3S 0.00144
|
||
|
77 4PX 0.00000 0.00379
|
||
|
78 4PY 0.00000 0.00000 0.00057
|
||
|
79 4PZ 0.00000 0.00000 0.00000 0.00107
|
||
|
80 5PX 0.00000 0.00033 0.00000 0.00000 0.00079
|
||
|
81 5PY 0.00000 0.00000 -0.00016 0.00000 0.00000
|
||
|
82 5PZ 0.00000 0.00000 0.00000 0.00020 0.00000
|
||
|
81 82
|
||
|
81 5PY 0.00117
|
||
|
82 5PZ 0.00000 0.00057
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 N 1S 1.99902 0.99951 0.99951 0.00000
|
||
|
2 2S 0.75394 0.37697 0.37697 0.00000
|
||
|
3 3S 0.70230 0.35115 0.35115 0.00000
|
||
|
4 4S 0.05438 0.02719 0.02719 0.00000
|
||
|
5 5PX 0.83378 0.41689 0.41689 0.00000
|
||
|
6 5PY 0.64369 0.32185 0.32185 0.00000
|
||
|
7 5PZ 0.84348 0.42174 0.42174 0.00000
|
||
|
8 6PX 0.46633 0.23316 0.23316 0.00000
|
||
|
9 6PY 0.26943 0.13472 0.13472 0.00000
|
||
|
10 6PZ 0.48329 0.24165 0.24165 0.00000
|
||
|
11 7PX 0.03674 0.01837 0.01837 0.00000
|
||
|
12 7PY -0.00071 -0.00035 -0.00035 0.00000
|
||
|
13 7PZ 0.03235 0.01617 0.01617 0.00000
|
||
|
14 8D 0 0.01213 0.00606 0.00606 0.00000
|
||
|
15 8D+1 0.00039 0.00020 0.00020 0.00000
|
||
|
16 8D-1 0.00804 0.00402 0.00402 0.00000
|
||
|
17 8D+2 0.01584 0.00792 0.00792 0.00000
|
||
|
18 8D-2 0.00687 0.00344 0.00344 0.00000
|
||
|
19 9D 0 -0.01018 -0.00509 -0.00509 0.00000
|
||
|
20 9D+1 -0.00185 -0.00092 -0.00092 0.00000
|
||
|
21 9D-1 0.00130 0.00065 0.00065 0.00000
|
||
|
22 9D+2 -0.01375 -0.00687 -0.00687 0.00000
|
||
|
23 9D-2 0.00758 0.00379 0.00379 0.00000
|
||
|
24 2 N 1S 1.99902 0.99951 0.99951 0.00000
|
||
|
25 2S 0.75394 0.37697 0.37697 0.00000
|
||
|
26 3S 0.70230 0.35115 0.35115 0.00000
|
||
|
27 4S 0.05438 0.02719 0.02719 0.00000
|
||
|
28 5PX 0.83378 0.41689 0.41689 0.00000
|
||
|
29 5PY 0.64369 0.32185 0.32185 0.00000
|
||
|
30 5PZ 0.84348 0.42174 0.42174 0.00000
|
||
|
31 6PX 0.46633 0.23316 0.23316 0.00000
|
||
|
32 6PY 0.26943 0.13472 0.13472 0.00000
|
||
|
33 6PZ 0.48329 0.24165 0.24165 0.00000
|
||
|
34 7PX 0.03674 0.01837 0.01837 0.00000
|
||
|
35 7PY -0.00071 -0.00035 -0.00035 0.00000
|
||
|
36 7PZ 0.03235 0.01617 0.01617 0.00000
|
||
|
37 8D 0 0.01213 0.00606 0.00606 0.00000
|
||
|
38 8D+1 0.00039 0.00020 0.00020 0.00000
|
||
|
39 8D-1 0.00804 0.00402 0.00402 0.00000
|
||
|
40 8D+2 0.01584 0.00792 0.00792 0.00000
|
||
|
41 8D-2 0.00687 0.00344 0.00344 0.00000
|
||
|
42 9D 0 -0.01018 -0.00509 -0.00509 0.00000
|
||
|
43 9D+1 -0.00185 -0.00092 -0.00092 0.00000
|
||
|
44 9D-1 0.00130 0.00065 0.00065 0.00000
|
||
|
45 9D+2 -0.01375 -0.00687 -0.00687 0.00000
|
||
|
46 9D-2 0.00758 0.00379 0.00379 0.00000
|
||
|
47 3 H 1S 0.76032 0.38016 0.38016 0.00000
|
||
|
48 2S 0.14588 0.07294 0.07294 0.00000
|
||
|
49 3S -0.00023 -0.00012 -0.00012 0.00000
|
||
|
50 4PX 0.01307 0.00654 0.00654 0.00000
|
||
|
51 4PY 0.00933 0.00467 0.00467 0.00000
|
||
|
52 4PZ 0.02926 0.01463 0.01463 0.00000
|
||
|
53 5PX 0.00535 0.00268 0.00268 0.00000
|
||
|
54 5PY -0.01210 -0.00605 -0.00605 0.00000
|
||
|
55 5PZ 0.01035 0.00518 0.00518 0.00000
|
||
|
56 4 H 1S 0.75723 0.37862 0.37862 0.00000
|
||
|
57 2S 0.10038 0.05019 0.05019 0.00000
|
||
|
58 3S -0.00336 -0.00168 -0.00168 0.00000
|
||
|
59 4PX 0.03100 0.01550 0.01550 0.00000
|
||
|
60 4PY 0.00720 0.00360 0.00360 0.00000
|
||
|
61 4PZ 0.01350 0.00675 0.00675 0.00000
|
||
|
62 5PX 0.00412 0.00206 0.00206 0.00000
|
||
|
63 5PY -0.01924 -0.00962 -0.00962 0.00000
|
||
|
64 5PZ 0.00354 0.00177 0.00177 0.00000
|
||
|
65 5 H 1S 0.76032 0.38016 0.38016 0.00000
|
||
|
66 2S 0.14588 0.07294 0.07294 0.00000
|
||
|
67 3S -0.00023 -0.00012 -0.00012 0.00000
|
||
|
68 4PX 0.01307 0.00654 0.00654 0.00000
|
||
|
69 4PY 0.00933 0.00467 0.00467 0.00000
|
||
|
70 4PZ 0.02926 0.01463 0.01463 0.00000
|
||
|
71 5PX 0.00535 0.00268 0.00268 0.00000
|
||
|
72 5PY -0.01210 -0.00605 -0.00605 0.00000
|
||
|
73 5PZ 0.01035 0.00518 0.00518 0.00000
|
||
|
74 6 H 1S 0.75723 0.37862 0.37862 0.00000
|
||
|
75 2S 0.10038 0.05019 0.05019 0.00000
|
||
|
76 3S -0.00336 -0.00168 -0.00168 0.00000
|
||
|
77 4PX 0.03100 0.01550 0.01550 0.00000
|
||
|
78 4PY 0.00720 0.00360 0.00360 0.00000
|
||
|
79 4PZ 0.01350 0.00675 0.00675 0.00000
|
||
|
80 5PX 0.00412 0.00206 0.00206 0.00000
|
||
|
81 5PY -0.01924 -0.00962 -0.00962 0.00000
|
||
|
82 5PZ 0.00354 0.00177 0.00177 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5 6
|
||
|
1 N 6.515238 0.008507 0.374731 0.405536 -0.020132 -0.139475
|
||
|
2 N 0.008507 6.515238 -0.020132 -0.139475 0.374731 0.405536
|
||
|
3 H 0.374731 -0.020132 0.711380 -0.057285 -0.032774 -0.014692
|
||
|
4 H 0.405536 -0.139475 -0.057285 0.673452 -0.014692 0.026829
|
||
|
5 H -0.020132 0.374731 -0.032774 -0.014692 0.711380 -0.057285
|
||
|
6 H -0.139475 0.405536 -0.014692 0.026829 -0.057285 0.673452
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5 6
|
||
|
1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 N -0.144405 0.000000
|
||
|
2 N -0.144405 0.000000
|
||
|
3 H 0.038771 0.000000
|
||
|
4 H 0.105634 0.000000
|
||
|
5 H 0.038771 0.000000
|
||
|
6 H 0.105634 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
|
||
|
2 N 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 83.2962
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 2.1140 Tot= 2.1140
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -12.3985 YY= -13.2507 ZZ= -13.2034
|
||
|
XY= -2.6846 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.5523 YY= -0.2998 ZZ= -0.2525
|
||
|
XY= -2.6846 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3103 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.2285 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 3.6573 XYZ= 2.3553
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -17.9155 YYYY= -64.5129 ZZZZ= -19.2382 XXXY= -1.2302
|
||
|
XXXZ= 0.0000 YYYX= -1.6875 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -13.0538 XXZZ= -6.4887 YYZZ= -13.5985
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7108
|
||
|
N-N= 4.147300574520D+01 E-N=-3.439133174334D+02 KE= 1.109764934761D+02
|
||
|
Symmetry A KE= 5.701792021515D+01
|
||
|
Symmetry B KE= 5.395857326095D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -15.580292 22.124212
|
||
|
2 O -15.579847 22.129903
|
||
|
3 O -1.257354 1.856213
|
||
|
4 O -1.012026 1.865272
|
||
|
5 O -0.675051 1.323405
|
||
|
6 O -0.666935 1.302532
|
||
|
7 O -0.604626 1.545663
|
||
|
8 O -0.416265 1.681579
|
||
|
9 O -0.412784 1.659468
|
||
|
10 V 0.035734 0.105399
|
||
|
11 V 0.051180 0.097908
|
||
|
12 V 0.059157 0.082912
|
||
|
13 V 0.063492 0.090596
|
||
|
14 V 0.158756 0.235615
|
||
|
15 V 0.161899 0.297928
|
||
|
16 V 0.171565 0.215008
|
||
|
17 V 0.180592 0.408063
|
||
|
18 V 0.199783 0.347752
|
||
|
19 V 0.217768 0.353570
|
||
|
20 V 0.219356 0.338103
|
||
|
21 V 0.275933 0.628001
|
||
|
22 V 0.282034 0.526064
|
||
|
23 V 0.301465 0.334452
|
||
|
24 V 0.348459 0.643561
|
||
|
25 V 0.385720 0.582576
|
||
|
26 V 0.406061 1.423715
|
||
|
27 V 0.406198 0.522764
|
||
|
28 V 0.442087 0.770046
|
||
|
29 V 0.471087 0.835590
|
||
|
30 V 0.474906 0.811784
|
||
|
31 V 0.492718 0.678398
|
||
|
32 V 0.535987 0.675490
|
||
|
33 V 0.547717 0.731281
|
||
|
34 V 0.611087 1.249754
|
||
|
35 V 0.626383 1.114030
|
||
|
36 V 0.657305 1.047063
|
||
|
37 V 0.660511 1.146474
|
||
|
38 V 0.664268 0.925947
|
||
|
39 V 0.687072 1.151771
|
||
|
40 V 0.755776 1.393425
|
||
|
41 V 0.814513 1.129183
|
||
|
42 V 0.849475 1.153684
|
||
|
43 V 0.913845 1.702508
|
||
|
44 V 0.943943 1.234332
|
||
|
45 V 0.960363 1.326893
|
||
|
46 V 0.961954 1.215605
|
||
|
47 V 1.083019 1.550116
|
||
|
48 V 1.117272 1.577737
|
||
|
49 V 1.207446 2.303837
|
||
|
50 V 1.253578 2.252164
|
||
|
51 V 1.266035 2.421322
|
||
|
52 V 1.434562 2.736012
|
||
|
53 V 1.464068 3.017851
|
||
|
54 V 1.468068 2.957476
|
||
|
55 V 1.796892 2.773672
|
||
|
56 V 1.815508 2.972571
|
||
|
57 V 1.831967 2.596356
|
||
|
58 V 1.973157 2.415549
|
||
|
59 V 2.053895 2.505227
|
||
|
60 V 2.080772 2.650124
|
||
|
61 V 2.148928 2.561601
|
||
|
62 V 2.187172 2.971959
|
||
|
63 V 2.199180 3.009941
|
||
|
64 V 2.243573 2.977270
|
||
|
65 V 2.314344 3.261151
|
||
|
66 V 2.339759 3.067909
|
||
|
67 V 2.407545 3.779382
|
||
|
68 V 2.440878 3.641538
|
||
|
69 V 2.452079 3.221202
|
||
|
70 V 2.502141 3.554105
|
||
|
71 V 2.530204 3.829431
|
||
|
72 V 2.621556 3.467792
|
||
|
73 V 2.686570 3.512939
|
||
|
74 V 2.802450 3.629371
|
||
|
75 V 2.822174 3.938936
|
||
|
76 V 3.085825 4.000030
|
||
|
77 V 3.096896 3.990411
|
||
|
78 V 3.259950 4.656557
|
||
|
79 V 3.395195 4.736577
|
||
|
80 V 3.429918 4.862419
|
||
|
81 V 3.640865 4.602065
|
||
|
82 V 3.740640 5.157167
|
||
|
Total kinetic energy from orbitals= 1.109764934761D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 N(14) 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
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
6 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
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
6 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
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
6 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 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
|
||
|
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
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 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
|
||
|
6 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 Fri Apr 5 16:13:02 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H4N2\LOOS\05-Apr-20
|
||
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
||
|
t\\G2\\0,1\N\N,1,1.43687706\H,1,1.01893091,2,111.61361711\H,1,1.014950
|
||
|
37,2,106.79854321,3,106.64730213,1\H,2,1.01893091,1,111.61361711,3,27.
|
||
|
6651151,0\H,2,1.01495037,1,106.79854321,5,106.64730213,1\\Version=ES64
|
||
|
L-G09RevD.01\State=1-A\HF=-111.2005856\MP2=-111.5788119\MP3=-111.59729
|
||
|
57\PUHF=-111.2005856\PMP2-0=-111.5788119\MP4SDQ=-111.601319\CCSD=-111.
|
||
|
6015391\CCSD(T)=-111.6134526\RMSD=1.941e-09\PG=C02 [X(H4N2)]\\@
|
||
|
|
||
|
|
||
|
"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY"
|
||
|
SAID THE RED QUEEN, IMMENSELY PROUD.
|
||
|
|
||
|
-- LEWIS CARROLL
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds.
|
||
|
File lengths (MBytes): RWF= 220 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 16:13:02 2019.
|