2227 lines
136 KiB
Plaintext
2227 lines
136 KiB
Plaintext
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/41496/Gau-39969.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39970.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 00:01:00 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 Tue Mar 26 00:01:00 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 Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-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 64 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 1.357652065013 -0.149440791602
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.357652065013 -0.149440791602
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0.8170000000D+00 0.1000000000D+01
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Atom N2 Shell 7 S 7 bf 15 - 15 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 8 S 7 bf 16 - 16 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 9 S 1 bf 17 - 17 0.000000000000 -1.357652065013 -0.149440791602
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0.2248000000D+00 0.1000000000D+01
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Atom N2 Shell 10 P 3 bf 18 - 20 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 11 P 1 bf 21 - 23 0.000000000000 -1.357652065013 -0.149440791602
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0.2185000000D+00 0.1000000000D+01
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Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.357652065013 -0.149440791602
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0.8170000000D+00 0.1000000000D+01
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Atom H3 Shell 13 S 3 bf 29 - 29 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 14 S 1 bf 30 - 30 0.427990445146 2.066901491959 1.588759742658
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 15 P 1 bf 31 - 33 0.427990445146 2.066901491959 1.588759742658
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 16 S 3 bf 34 - 34 -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 17 S 1 bf 35 - 35 -1.793529597451 1.911962076662 -0.542674201445
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 18 P 1 bf 36 - 38 -1.793529597451 1.911962076662 -0.542674201445
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 19 S 3 bf 39 - 39 -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 20 S 1 bf 40 - 40 -0.427990445146 -2.066901491959 1.588759742658
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 21 P 1 bf 41 - 43 -0.427990445146 -2.066901491959 1.588759742658
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0.7270000000D+00 0.1000000000D+01
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Atom H6 Shell 22 S 3 bf 44 - 44 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 23 S 1 bf 45 - 45 1.793529597451 -1.911962076662 -0.542674201445
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0.1220000000D+00 0.1000000000D+01
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Atom H6 Shell 24 P 1 bf 46 - 48 1.793529597451 -1.911962076662 -0.542674201445
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0.7270000000D+00 0.1000000000D+01
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There are 25 symmetry adapted cartesian basis functions of A symmetry.
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There are 25 symmetry adapted cartesian basis functions of B symmetry.
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There are 24 symmetry adapted basis functions of A symmetry.
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There are 24 symmetry adapted basis functions of B symmetry.
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48 basis functions, 94 primitive gaussians, 50 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
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 48 RedAO= T EigKep= 8.33D-03 NBF= 24 24
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NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24
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Leave Link 302 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -111.345866340878
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
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Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A)
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(A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
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(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
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(A) (B) (B)
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The electronic state of the initial guess is 1-A.
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Leave Link 401 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1573600.
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IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32831983
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LenX= 32831983 LenY= 32829042
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -111.091202934383
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DIIS: error= 3.90D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -111.091202934383 IErMin= 1 ErrMin= 3.90D-02
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ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
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IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01
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Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=6.73D-03 MaxDP=9.22D-02 OVMax= 9.64D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -111.165992969513 Delta-E= -0.074790035130 Rises=F Damp=F
|
|
DIIS: error= 1.77D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -111.165992969513 IErMin= 2 ErrMin= 1.77D-02
|
|
ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 1.28D-01
|
|
IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01
|
|
Coeff-Com: 0.271D+00 0.729D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.223D+00 0.777D+00
|
|
Gap= 0.600 Goal= None Shift= 0.000
|
|
RMSDP=2.52D-03 MaxDP=2.97D-02 DE=-7.48D-02 OVMax= 3.60D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -111.185269221224 Delta-E= -0.019276251711 Rises=F Damp=F
|
|
DIIS: error= 3.79D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -111.185269221224 IErMin= 3 ErrMin= 3.79D-03
|
|
ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-04 BMatP= 2.45D-02
|
|
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02
|
|
Coeff-Com: -0.234D-01 0.112D+00 0.911D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.226D-01 0.108D+00 0.915D+00
|
|
Gap= 0.587 Goal= None Shift= 0.000
|
|
RMSDP=4.14D-04 MaxDP=5.46D-03 DE=-1.93D-02 OVMax= 7.61D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -111.186033424887 Delta-E= -0.000764203663 Rises=F Damp=F
|
|
DIIS: error= 4.98D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -111.186033424887 IErMin= 4 ErrMin= 4.98D-04
|
|
ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 8.17D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03
|
|
Coeff-Com: -0.161D-02-0.264D-01-0.799D-01 0.111D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.161D-02-0.263D-01-0.795D-01 0.111D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=8.92D-05 MaxDP=6.61D-04 DE=-7.64D-04 OVMax= 1.18D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -111.186050899717 Delta-E= -0.000017474830 Rises=F Damp=F
|
|
DIIS: error= 9.75D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -111.186050899717 IErMin= 5 ErrMin= 9.75D-05
|
|
ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.05D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01
|
|
Coeff: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=3.62D-05 MaxDP=2.64D-04 DE=-1.75D-05 OVMax= 4.89D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -111.186052208516 Delta-E= -0.000001308799 Rises=F Damp=F
|
|
DIIS: error= 1.22D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -111.186052208516 IErMin= 6 ErrMin= 1.22D-05
|
|
ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 5.40D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01
|
|
Coeff: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=7.96D-06 MaxDP=7.24D-05 DE=-1.31D-06 OVMax= 1.11D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -111.186052243039 Delta-E= -0.000000034523 Rises=F Damp=F
|
|
DIIS: error= 3.02D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -111.186052243039 IErMin= 7 ErrMin= 3.02D-06
|
|
ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 1.15D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00
|
|
Coeff-Com: 0.121D+01
|
|
Coeff: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00
|
|
Coeff: 0.121D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=1.37D-06 MaxDP=1.17D-05 DE=-3.45D-08 OVMax= 2.19D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -111.186052244525 Delta-E= -0.000000001485 Rises=F Damp=F
|
|
DIIS: error= 9.64D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -111.186052244525 IErMin= 8 ErrMin= 9.64D-07
|
|
ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 3.94D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01
|
|
Coeff-Com: -0.223D+00 0.129D+01
|
|
Coeff: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01
|
|
Coeff: -0.223D+00 0.129D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=5.07D-07 MaxDP=4.08D-06 DE=-1.49D-09 OVMax= 9.39D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -111.186052244705 Delta-E= -0.000000000180 Rises=F Damp=F
|
|
DIIS: error= 1.66D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -111.186052244705 IErMin= 9 ErrMin= 1.66D-07
|
|
ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01
|
|
Coeff-Com: 0.252D-01-0.450D+00 0.139D+01
|
|
Coeff: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01
|
|
Coeff: 0.252D-01-0.450D+00 0.139D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=8.94D-08 MaxDP=8.02D-07 DE=-1.80D-10 OVMax= 1.75D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -111.186052244712 Delta-E= -0.000000000007 Rises=F Damp=F
|
|
DIIS: error= 2.01D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -111.186052244712 IErMin=10 ErrMin= 2.01D-08
|
|
ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 1.86D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02
|
|
Coeff-Com: 0.923D-03 0.623D-01-0.311D+00 0.125D+01
|
|
Coeff: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02
|
|
Coeff: 0.923D-03 0.623D-01-0.311D+00 0.125D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=1.24D-08 MaxDP=1.17D-07 DE=-6.74D-12 OVMax= 2.13D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -111.186052244711 Delta-E= 0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 4.32D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -111.186052244712 IErMin=11 ErrMin= 4.32D-09
|
|
ErrMax= 4.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-16 BMatP= 3.49D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03
|
|
Coeff-Com: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01
|
|
Coeff: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03
|
|
Coeff: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=1.47D-09 MaxDP=1.02D-08 DE= 5.68D-13 OVMax= 2.51D-08
|
|
|
|
SCF Done: E(ROHF) = -111.186052245 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.15D-08 -V/T= 2.0015
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.110180705472D+02 PE=-3.441321376856D+02 EE= 8.045500914851D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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
|
|
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.12D-04
|
|
Largest core mixing into a valence orbital is 4.07D-05
|
|
Largest valence mixing into a core orbital is 1.12D-04
|
|
Largest core mixing into a valence orbital is 4.07D-05
|
|
Range of M.O.s used for correlation: 3 48
|
|
NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39
|
|
Singles contribution to E2= -0.5121904544D-16
|
|
Leave Link 801 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 33335300
|
|
LASXX= 149221 LTotXX= 149221 LenRXX= 311946
|
|
LTotAB= 162725 MaxLAS= 226688 LenRXY= 0
|
|
NonZer= 461167 LenScr= 1310720 LnRSAI= 226688
|
|
LnScr1= 720896 LExtra= 0 Total= 2570250
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 33335300
|
|
LASXX= 149221 LTotXX= 149221 LenRXX= 266641
|
|
LTotAB= 117420 MaxLAS= 226688 LenRXY= 0
|
|
NonZer= 415862 LenScr= 1179648 LnRSAI= 226688
|
|
LnScr1= 720896 LExtra= 0 Total= 2393873
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1263109114D-01 E2= -0.4210341651D-01
|
|
alpha-beta T2 = 0.7917599048D-01 E2= -0.2663886302D+00
|
|
beta-beta T2 = 0.1263109114D-01 E2= -0.4210341651D-01
|
|
ANorm= 0.1050922534D+01
|
|
E2 = -0.3505954632D+00 EUMP2 = -0.11153664770794D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11118605224D+03 E(PMP2)= -0.11153664771D+03
|
|
Leave Link 804 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1516962.
|
|
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= 1176 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.26042011D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.0672185D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3452303318
|
|
E3= -0.20593502D-01 EROMP3= -0.11155724121D+03
|
|
E4(SDQ)= -0.38631981D-02 ROMP4(SDQ)= -0.11156110441D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.34514695 E(Corr)= -111.53119920
|
|
NORM(A)= 0.10492732D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.2542389D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3481661095
|
|
DE(Corr)= -0.36531204 E(CORR)= -111.55136429 Delta=-2.02D-02
|
|
NORM(A)= 0.10500613D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7934756D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3672986109
|
|
DE(Corr)= -0.36640910 E(CORR)= -111.55246134 Delta=-1.10D-03
|
|
NORM(A)= 0.10568271D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2671871D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3793683087
|
|
DE(Corr)= -0.37257368 E(CORR)= -111.55862593 Delta=-6.16D-03
|
|
NORM(A)= 0.10625897D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.2696533D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3749871420
|
|
DE(Corr)= -0.37690624 E(CORR)= -111.56295848 Delta=-4.33D-03
|
|
NORM(A)= 0.10605245D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.8745020D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3756490454
|
|
DE(Corr)= -0.37541347 E(CORR)= -111.56146571 Delta= 1.49D-03
|
|
NORM(A)= 0.10608524D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.1274484D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3756460232
|
|
DE(Corr)= -0.37564827 E(CORR)= -111.56170052 Delta=-2.35D-04
|
|
NORM(A)= 0.10608542D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.1625561D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3756467905
|
|
DE(Corr)= -0.37564707 E(CORR)= -111.56169931 Delta= 1.21D-06
|
|
NORM(A)= 0.10608555D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2738280D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3756464989
|
|
DE(Corr)= -0.37564634 E(CORR)= -111.56169859 Delta= 7.23D-07
|
|
NORM(A)= 0.10608561D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.3432526D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3756466923
|
|
DE(Corr)= -0.37564649 E(CORR)= -111.56169873 Delta=-1.43D-07
|
|
NORM(A)= 0.10608564D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2023506D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3756466699
|
|
DE(Corr)= -0.37564662 E(CORR)= -111.56169887 Delta=-1.37D-07
|
|
NORM(A)= 0.10608565D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.3636930D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3756466760
|
|
DE(Corr)= -0.37564667 E(CORR)= -111.56169891 Delta=-4.66D-08
|
|
NORM(A)= 0.10608565D+01
|
|
CI/CC converged in 12 iterations to DelEn=-4.66D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.44D-02
|
|
Time for triples= 13.89 seconds.
|
|
T4(CCSD)= -0.89832897D-02
|
|
T5(CCSD)= 0.17979082D-03
|
|
CCSD(T)= -0.11157050241D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 19.7
|
|
(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) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(A) (B) (B)
|
|
The electronic state is 1-A.
|
|
Alpha occ. eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419
|
|
Alpha occ. eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397
|
|
Alpha virt. eigenvalues -- 0.18429 0.21681 0.26139 0.27088 0.44646
|
|
Alpha virt. eigenvalues -- 0.75755 0.76840 0.84033 0.85914 0.93923
|
|
Alpha virt. eigenvalues -- 1.01390 1.03728 1.06631 1.10073 1.12224
|
|
Alpha virt. eigenvalues -- 1.33027 1.33119 1.37529 1.47534 1.72825
|
|
Alpha virt. eigenvalues -- 1.74065 1.87330 1.93855 2.01189 2.15574
|
|
Alpha virt. eigenvalues -- 2.20678 2.26231 2.30366 2.35517 2.42565
|
|
Alpha virt. eigenvalues -- 2.57017 2.69157 2.79297 2.97782 3.04667
|
|
Alpha virt. eigenvalues -- 3.09726 3.27896 3.29739 3.44988
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419
|
|
1 1 N 1S 0.70513 0.70517 -0.14390 -0.13041 0.01242
|
|
2 2S 0.01162 0.01162 0.29808 0.28324 -0.03344
|
|
3 3S -0.00258 -0.00448 0.22323 0.22124 -0.05794
|
|
4 4PX -0.00087 -0.00084 -0.02264 -0.05820 0.07820
|
|
5 4PY -0.00051 -0.00034 -0.08363 0.10415 0.15286
|
|
6 4PZ 0.00095 0.00094 0.02930 0.04428 0.29154
|
|
7 5PX 0.00048 0.00027 0.00942 -0.00797 0.01823
|
|
8 5PY 0.00038 0.00137 -0.03718 0.04511 0.06519
|
|
9 5PZ -0.00028 -0.00061 0.00469 -0.00391 0.14311
|
|
10 6D 0 0.00022 0.00001 -0.00839 0.00627 0.02225
|
|
11 6D+1 0.00008 0.00005 -0.00051 -0.00007 -0.00202
|
|
12 6D-1 0.00009 0.00009 -0.00384 0.00423 -0.00461
|
|
13 6D+2 0.00037 0.00007 -0.01518 0.01229 0.00518
|
|
14 6D-2 -0.00007 -0.00004 0.00047 0.00007 0.00295
|
|
15 2 N 1S 0.70513 -0.70517 -0.14390 0.13041 0.01242
|
|
16 2S 0.01162 -0.01162 0.29808 -0.28324 -0.03344
|
|
17 3S -0.00258 0.00448 0.22323 -0.22124 -0.05794
|
|
18 4PX 0.00087 -0.00084 0.02264 -0.05820 -0.07820
|
|
19 4PY 0.00051 -0.00034 0.08363 0.10415 -0.15286
|
|
20 4PZ 0.00095 -0.00094 0.02930 -0.04428 0.29154
|
|
21 5PX -0.00048 0.00027 -0.00942 -0.00797 -0.01823
|
|
22 5PY -0.00038 0.00137 0.03718 0.04511 -0.06519
|
|
23 5PZ -0.00028 0.00061 0.00469 0.00391 0.14311
|
|
24 6D 0 0.00022 -0.00001 -0.00839 -0.00627 0.02225
|
|
25 6D+1 -0.00008 0.00005 0.00051 -0.00007 0.00202
|
|
26 6D-1 -0.00009 0.00009 0.00384 0.00423 0.00461
|
|
27 6D+2 0.00037 -0.00007 -0.01518 -0.01229 0.00518
|
|
28 6D-2 -0.00007 0.00004 0.00047 -0.00007 0.00295
|
|
29 3 H 1S -0.00027 0.00007 0.11369 0.17665 0.26746
|
|
30 2S 0.00044 0.00031 0.00436 0.02155 0.08312
|
|
31 3PX 0.00009 0.00009 -0.00829 -0.01077 -0.00597
|
|
32 3PY 0.00009 0.00015 -0.00903 -0.00840 -0.01026
|
|
33 3PZ 0.00050 0.00048 -0.01889 -0.02378 -0.02185
|
|
34 4 H 1S -0.00018 -0.00002 0.11622 0.18008 -0.09529
|
|
35 2S 0.00055 0.00023 0.00354 0.01895 -0.03011
|
|
36 3PX -0.00048 -0.00050 0.02001 0.02569 -0.00714
|
|
37 3PY 0.00005 0.00011 -0.00588 -0.00616 0.00835
|
|
38 3PZ -0.00010 -0.00006 0.00739 0.01106 0.00791
|
|
39 5 H 1S -0.00027 -0.00007 0.11369 -0.17665 0.26746
|
|
40 2S 0.00044 -0.00031 0.00436 -0.02155 0.08312
|
|
41 3PX -0.00009 0.00009 0.00829 -0.01077 0.00597
|
|
42 3PY -0.00009 0.00015 0.00903 -0.00840 0.01026
|
|
43 3PZ 0.00050 -0.00048 -0.01889 0.02378 -0.02185
|
|
44 6 H 1S -0.00018 0.00002 0.11622 -0.18008 -0.09529
|
|
45 2S 0.00055 -0.00023 0.00354 -0.01895 -0.03011
|
|
46 3PX 0.00048 -0.00050 -0.02001 0.02569 0.00714
|
|
47 3PY -0.00005 0.00011 0.00588 -0.00616 -0.00835
|
|
48 3PZ -0.00010 0.00006 0.00739 -0.01106 0.00791
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 0.18429
|
|
1 1 N 1S -0.01823 0.00001 0.04654 -0.03365 -0.06411
|
|
2 2S 0.04343 -0.00019 -0.11141 0.07552 0.04772
|
|
3 3S 0.05775 -0.02524 -0.18799 0.17424 0.91733
|
|
4 4PX 0.30319 -0.16287 -0.17163 0.31645 -0.03864
|
|
5 4PY 0.02638 0.33827 -0.05049 0.17312 0.09750
|
|
6 4PZ 0.12246 -0.07495 0.34466 -0.18954 0.09964
|
|
7 5PX 0.15671 -0.07247 -0.16214 0.25216 -0.09033
|
|
8 5PY 0.01791 0.18483 -0.08653 0.13470 0.21152
|
|
9 5PZ 0.03688 -0.04743 0.26733 -0.18068 0.23724
|
|
10 6D 0 0.01369 0.00400 0.01107 0.00735 0.00527
|
|
11 6D+1 0.00453 0.00081 -0.00830 0.00966 0.00466
|
|
12 6D-1 0.00824 0.00959 0.01108 0.01609 0.00607
|
|
13 6D+2 -0.01037 0.02930 -0.00126 -0.00417 0.00311
|
|
14 6D-2 -0.00966 -0.01330 0.01242 0.00727 -0.00617
|
|
15 2 N 1S 0.01823 0.00001 -0.04654 -0.03365 -0.06411
|
|
16 2S -0.04343 -0.00019 0.11141 0.07552 0.04772
|
|
17 3S -0.05775 -0.02524 0.18799 0.17424 0.91733
|
|
18 4PX 0.30319 0.16287 -0.17163 -0.31645 0.03864
|
|
19 4PY 0.02638 -0.33827 -0.05049 -0.17312 -0.09750
|
|
20 4PZ -0.12246 -0.07495 -0.34466 -0.18954 0.09964
|
|
21 5PX 0.15671 0.07247 -0.16214 -0.25216 0.09033
|
|
22 5PY 0.01791 -0.18483 -0.08653 -0.13470 -0.21152
|
|
23 5PZ -0.03688 -0.04743 -0.26733 -0.18068 0.23724
|
|
24 6D 0 -0.01369 0.00400 -0.01107 0.00735 0.00527
|
|
25 6D+1 0.00453 -0.00081 -0.00830 -0.00966 -0.00466
|
|
26 6D-1 0.00824 -0.00959 0.01108 -0.01609 -0.00607
|
|
27 6D+2 0.01037 0.02930 0.00126 -0.00417 0.00311
|
|
28 6D-2 0.00966 -0.01330 -0.01242 0.00727 -0.00617
|
|
29 3 H 1S 0.19180 0.02308 0.19892 0.05001 -0.03547
|
|
30 2S 0.06327 0.00503 0.09141 0.03480 -0.82337
|
|
31 3PX 0.00516 -0.00830 -0.01331 0.01383 0.00611
|
|
32 3PY -0.00791 0.00899 -0.00633 0.00602 0.00976
|
|
33 3PZ -0.01617 -0.00568 -0.00440 -0.00800 0.01607
|
|
34 4 H 1S -0.22175 0.24903 -0.02588 -0.15976 -0.02533
|
|
35 2S -0.06379 0.08757 -0.00961 -0.05220 -0.44544
|
|
36 3PX -0.01755 0.02154 -0.00494 -0.00295 -0.01047
|
|
37 3PY 0.00942 0.00102 -0.00289 0.00773 0.00462
|
|
38 3PZ -0.00247 0.00613 0.01550 -0.01277 -0.00446
|
|
39 5 H 1S -0.19180 0.02308 -0.19892 0.05001 -0.03547
|
|
40 2S -0.06327 0.00503 -0.09141 0.03480 -0.82337
|
|
41 3PX 0.00516 0.00830 -0.01331 -0.01383 -0.00611
|
|
42 3PY -0.00791 -0.00899 -0.00633 -0.00602 -0.00976
|
|
43 3PZ 0.01617 -0.00568 0.00440 -0.00800 0.01607
|
|
44 6 H 1S 0.22175 0.24903 0.02588 -0.15976 -0.02533
|
|
45 2S 0.06379 0.08757 0.00961 -0.05220 -0.44544
|
|
46 3PX -0.01755 -0.02154 -0.00494 0.00295 0.01047
|
|
47 3PY 0.00942 -0.00102 -0.00289 -0.00773 -0.00462
|
|
48 3PZ 0.00247 0.00613 -0.01550 -0.01277 -0.00446
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.21681 0.26139 0.27088 0.44646 0.75755
|
|
1 1 N 1S -0.07630 0.01543 0.01739 0.06466 0.02343
|
|
2 2S 0.08218 -0.01525 -0.01596 -0.10373 -0.09456
|
|
3 3S 0.99199 -0.22447 -0.23822 -0.84891 -0.04501
|
|
4 4PX -0.09278 0.15891 -0.14400 -0.04300 -0.09132
|
|
5 4PY -0.02973 -0.01001 0.01894 0.38300 -0.04307
|
|
6 4PZ 0.06534 0.12976 -0.14643 0.04907 -0.03547
|
|
7 5PX -0.25383 0.50745 -0.41515 -0.06796 -0.24570
|
|
8 5PY 0.07828 -0.01838 0.04238 1.33836 -0.13172
|
|
9 5PZ 0.15845 0.36550 -0.49178 0.13823 -0.24404
|
|
10 6D 0 0.00628 0.01440 -0.02363 -0.00200 0.09145
|
|
11 6D+1 0.00168 -0.00053 -0.00180 -0.00787 0.02885
|
|
12 6D-1 0.00474 -0.00122 -0.00695 0.01490 0.09200
|
|
13 6D+2 0.01763 -0.00966 0.01057 -0.01590 -0.01873
|
|
14 6D-2 -0.00101 0.00654 -0.00035 -0.00401 0.00860
|
|
15 2 N 1S 0.07630 0.01543 -0.01739 -0.06466 0.02343
|
|
16 2S -0.08218 -0.01525 0.01596 0.10373 -0.09456
|
|
17 3S -0.99199 -0.22447 0.23822 0.84891 -0.04501
|
|
18 4PX -0.09278 -0.15891 -0.14400 -0.04300 0.09132
|
|
19 4PY -0.02973 0.01001 0.01894 0.38300 0.04307
|
|
20 4PZ -0.06534 0.12976 0.14643 -0.04907 -0.03547
|
|
21 5PX -0.25383 -0.50745 -0.41515 -0.06796 0.24570
|
|
22 5PY 0.07828 0.01838 0.04238 1.33836 0.13172
|
|
23 5PZ -0.15845 0.36550 0.49178 -0.13823 -0.24404
|
|
24 6D 0 -0.00628 0.01440 0.02363 0.00200 0.09145
|
|
25 6D+1 0.00168 0.00053 -0.00180 -0.00787 -0.02885
|
|
26 6D-1 0.00474 0.00122 -0.00695 0.01490 -0.09200
|
|
27 6D+2 -0.01763 -0.00966 -0.01057 0.01590 -0.01873
|
|
28 6D-2 0.00101 0.00654 0.00035 0.00401 0.00860
|
|
29 3 H 1S -0.02738 -0.03435 0.01031 -0.03168 0.84543
|
|
30 2S -0.68028 -0.85937 1.25215 -0.47706 -0.50458
|
|
31 3PX 0.00741 0.00549 -0.00214 -0.00841 -0.00041
|
|
32 3PY -0.00400 0.00651 -0.01082 0.02038 0.06279
|
|
33 3PZ 0.01959 0.01222 -0.02845 -0.00129 0.11518
|
|
34 4 H 1S -0.05092 0.02784 -0.01485 -0.07809 -0.24202
|
|
35 2S -0.90066 1.19495 -0.99134 -0.20555 0.25797
|
|
36 3PX -0.02649 0.02118 -0.01967 0.00831 0.02082
|
|
37 3PY -0.00444 -0.01230 0.00725 0.01092 -0.01137
|
|
38 3PZ -0.00637 0.00554 -0.00304 0.00551 -0.05044
|
|
39 5 H 1S 0.02738 -0.03435 -0.01031 0.03168 0.84543
|
|
40 2S 0.68028 -0.85937 -1.25215 0.47706 -0.50458
|
|
41 3PX 0.00741 -0.00549 -0.00214 -0.00841 0.00041
|
|
42 3PY -0.00400 -0.00651 -0.01082 0.02038 -0.06279
|
|
43 3PZ -0.01959 0.01222 0.02845 0.00129 0.11518
|
|
44 6 H 1S 0.05092 0.02784 0.01485 0.07809 -0.24202
|
|
45 2S 0.90066 1.19495 0.99134 0.20555 0.25797
|
|
46 3PX -0.02649 -0.02118 -0.01967 0.00831 -0.02082
|
|
47 3PY -0.00444 0.01230 0.00725 0.01092 0.01137
|
|
48 3PZ 0.00637 0.00554 0.00304 -0.00551 -0.05044
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.76840 0.84033 0.85914 0.93923 1.01390
|
|
1 1 N 1S 0.02928 0.02368 0.04058 -0.00083 0.04525
|
|
2 2S -0.12178 -0.18506 -0.32457 -0.01568 -0.12381
|
|
3 3S -0.03822 0.07349 0.67584 -0.55162 -0.76132
|
|
4 4PX 0.05284 0.19108 0.12199 -0.39431 -0.34630
|
|
5 4PY 0.02756 0.17370 0.19558 0.36579 -0.34955
|
|
6 4PZ 0.17737 -0.11713 -0.29528 0.19542 0.30877
|
|
7 5PX 0.20076 0.23313 -0.10697 0.79204 0.33323
|
|
8 5PY 0.03457 -0.34789 -0.33984 -0.51370 0.95135
|
|
9 5PZ 0.18434 0.11254 0.16353 -0.20841 -0.66566
|
|
10 6D 0 -0.08050 -0.00364 0.02600 0.04291 0.05907
|
|
11 6D+1 0.02339 0.05706 0.08679 -0.03985 0.04808
|
|
12 6D-1 -0.01186 0.01782 0.03761 -0.03066 0.00861
|
|
13 6D+2 0.05846 0.11185 -0.02101 0.03139 0.03936
|
|
14 6D-2 -0.09033 -0.01563 -0.02655 0.02272 0.03258
|
|
15 2 N 1S -0.02928 0.02368 -0.04058 -0.00083 -0.04525
|
|
16 2S 0.12178 -0.18506 0.32457 -0.01568 0.12381
|
|
17 3S 0.03822 0.07349 -0.67584 -0.55162 0.76132
|
|
18 4PX 0.05284 -0.19108 0.12199 0.39431 -0.34630
|
|
19 4PY 0.02756 -0.17370 0.19558 -0.36579 -0.34955
|
|
20 4PZ -0.17737 -0.11713 0.29528 0.19542 -0.30877
|
|
21 5PX 0.20076 -0.23313 -0.10697 -0.79204 0.33323
|
|
22 5PY 0.03457 0.34789 -0.33984 0.51370 0.95135
|
|
23 5PZ -0.18434 0.11254 -0.16353 -0.20841 0.66566
|
|
24 6D 0 0.08050 -0.00364 -0.02600 0.04291 -0.05907
|
|
25 6D+1 0.02339 -0.05706 0.08679 0.03985 0.04808
|
|
26 6D-1 -0.01186 -0.01782 0.03761 0.03066 0.00861
|
|
27 6D+2 -0.05846 0.11185 0.02101 0.03139 -0.03936
|
|
28 6D-2 0.09033 -0.01563 0.02655 0.02272 -0.03258
|
|
29 3 H 1S -0.34276 0.19339 0.58054 0.01699 0.45992
|
|
30 2S 0.25425 -0.08515 -0.59426 0.11765 -0.39475
|
|
31 3PX 0.03365 0.11709 0.10389 -0.04562 0.05691
|
|
32 3PY -0.03664 -0.01163 0.09081 -0.05350 -0.11870
|
|
33 3PZ -0.06337 0.05203 0.17382 -0.08174 0.06935
|
|
34 4 H 1S 0.76700 0.74074 0.29074 0.09879 0.13685
|
|
35 2S -0.51352 -0.46217 -0.25525 0.31740 -0.00481
|
|
36 3PX -0.12948 -0.13936 -0.08773 0.16249 0.01500
|
|
37 3PY 0.09394 -0.01584 0.03341 -0.15941 -0.04398
|
|
38 3PZ 0.01483 -0.07281 -0.12374 0.05598 -0.07985
|
|
39 5 H 1S 0.34276 0.19339 -0.58054 0.01699 -0.45992
|
|
40 2S -0.25425 -0.08515 0.59426 0.11765 0.39475
|
|
41 3PX 0.03365 -0.11709 0.10389 0.04562 0.05691
|
|
42 3PY -0.03664 0.01163 0.09081 0.05350 -0.11870
|
|
43 3PZ 0.06337 0.05203 -0.17382 -0.08174 -0.06935
|
|
44 6 H 1S -0.76700 0.74074 -0.29074 0.09879 -0.13685
|
|
45 2S 0.51352 -0.46217 0.25525 0.31740 0.00481
|
|
46 3PX -0.12948 0.13936 -0.08773 -0.16249 0.01500
|
|
47 3PY 0.09394 0.01584 0.03341 0.15941 -0.04398
|
|
48 3PZ -0.01483 -0.07281 0.12374 0.05598 0.07985
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.03728 1.06631 1.10073 1.12224 1.33027
|
|
1 1 N 1S 0.02860 -0.00933 0.00434 -0.00343 -0.00109
|
|
2 2S -0.17756 0.03326 -0.01873 0.01449 -0.45482
|
|
3 3S 0.31584 0.13232 -0.35796 -0.14727 0.86266
|
|
4 4PX -0.34094 -0.19924 0.38609 -0.34358 -0.10991
|
|
5 4PY -0.43303 0.04111 -0.51849 -0.24441 -0.05017
|
|
6 4PZ 0.17723 -0.57729 -0.08518 -0.39539 0.00958
|
|
7 5PX 0.82157 0.60304 -0.64587 0.73456 -0.06113
|
|
8 5PY 0.47657 0.06938 1.61743 0.57992 0.27742
|
|
9 5PZ 0.01007 0.91913 0.22527 1.19661 0.08970
|
|
10 6D 0 -0.05103 0.05328 0.02743 0.06493 0.11751
|
|
11 6D+1 0.03837 -0.00232 0.00563 -0.02457 0.04477
|
|
12 6D-1 0.02746 0.07480 0.00566 0.04504 -0.20771
|
|
13 6D+2 -0.02956 -0.04000 0.11827 0.01232 -0.01676
|
|
14 6D-2 0.00231 0.03320 -0.02246 0.00640 -0.01239
|
|
15 2 N 1S 0.02860 -0.00933 -0.00434 0.00343 -0.00109
|
|
16 2S -0.17756 0.03326 0.01873 -0.01449 -0.45482
|
|
17 3S 0.31584 0.13232 0.35796 0.14727 0.86266
|
|
18 4PX 0.34094 0.19924 0.38609 -0.34358 0.10991
|
|
19 4PY 0.43303 -0.04111 -0.51849 -0.24441 0.05017
|
|
20 4PZ 0.17723 -0.57729 0.08518 0.39539 0.00958
|
|
21 5PX -0.82157 -0.60304 -0.64587 0.73456 0.06113
|
|
22 5PY -0.47657 -0.06938 1.61743 0.57992 -0.27742
|
|
23 5PZ 0.01007 0.91913 -0.22527 -1.19661 0.08970
|
|
24 6D 0 -0.05103 0.05328 -0.02743 -0.06493 0.11751
|
|
25 6D+1 -0.03837 0.00232 0.00563 -0.02457 -0.04477
|
|
26 6D-1 -0.02746 -0.07480 0.00566 0.04504 0.20771
|
|
27 6D+2 -0.02956 -0.04000 -0.11827 -0.01232 -0.01676
|
|
28 6D-2 0.00231 0.03320 0.02246 -0.00640 -0.01239
|
|
29 3 H 1S 0.00434 -0.15471 -0.10572 -0.28038 -0.12295
|
|
30 2S -0.19366 -0.70017 -0.28767 -0.82996 -0.21030
|
|
31 3PX 0.09807 0.04660 0.01888 -0.00764 0.06579
|
|
32 3PY 0.13351 0.07636 0.02092 0.12142 -0.33653
|
|
33 3PZ 0.05491 0.21032 0.06308 0.19674 0.19174
|
|
34 4 H 1S 0.40270 -0.04716 -0.10416 0.15545 -0.15675
|
|
35 2S -0.08984 0.63890 -0.75697 0.52298 -0.14944
|
|
36 3PX -0.02504 0.14832 -0.23366 0.14437 0.06368
|
|
37 3PY -0.08603 -0.08026 -0.05715 0.01150 0.15726
|
|
38 3PZ -0.00394 0.04358 -0.01854 0.10491 -0.27103
|
|
39 5 H 1S 0.00434 -0.15471 0.10572 0.28038 -0.12295
|
|
40 2S -0.19366 -0.70017 0.28767 0.82996 -0.21030
|
|
41 3PX -0.09807 -0.04660 0.01888 -0.00764 -0.06579
|
|
42 3PY -0.13351 -0.07636 0.02092 0.12142 0.33653
|
|
43 3PZ 0.05491 0.21032 -0.06308 -0.19674 0.19174
|
|
44 6 H 1S 0.40270 -0.04716 0.10416 -0.15545 -0.15675
|
|
45 2S -0.08984 0.63890 0.75697 -0.52298 -0.14944
|
|
46 3PX 0.02504 -0.14832 -0.23366 0.14437 -0.06368
|
|
47 3PY 0.08603 0.08026 -0.05715 0.01150 -0.15726
|
|
48 3PZ -0.00394 0.04358 0.01854 -0.10491 -0.27103
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.33119 1.37529 1.47534 1.72825 1.74065
|
|
1 1 N 1S -0.00701 -0.00078 -0.01255 0.00140 -0.01544
|
|
2 2S -0.34517 -0.90543 -0.74550 0.19572 -0.33437
|
|
3 3S 1.03977 1.54627 1.94212 -0.19384 0.80110
|
|
4 4PX 0.04955 0.04305 -0.10807 -0.06321 0.11141
|
|
5 4PY -0.00085 0.01829 0.14408 -0.09671 0.04987
|
|
6 4PZ 0.06553 -0.00023 0.06686 0.12088 -0.03083
|
|
7 5PX -0.17067 -0.13876 0.13913 0.17614 -0.63840
|
|
8 5PY -0.52524 0.22746 -0.73417 -0.58498 0.28014
|
|
9 5PZ -0.42299 0.05171 -0.15161 -0.41716 0.25451
|
|
10 6D 0 0.05611 0.05268 -0.04229 -0.00892 -0.04026
|
|
11 6D+1 -0.11175 -0.10036 -0.13794 -0.03755 0.08112
|
|
12 6D-1 -0.00828 0.03499 0.02098 0.12578 -0.09688
|
|
13 6D+2 -0.02120 0.11396 0.02668 0.01198 -0.01351
|
|
14 6D-2 -0.18714 -0.00629 0.17870 -0.09588 0.09716
|
|
15 2 N 1S 0.00701 -0.00078 0.01255 -0.00140 -0.01544
|
|
16 2S 0.34517 -0.90543 0.74550 -0.19572 -0.33437
|
|
17 3S -1.03977 1.54627 -1.94212 0.19384 0.80110
|
|
18 4PX 0.04955 -0.04305 -0.10807 -0.06321 -0.11141
|
|
19 4PY -0.00085 -0.01829 0.14408 -0.09671 -0.04987
|
|
20 4PZ -0.06553 -0.00023 -0.06686 -0.12088 -0.03083
|
|
21 5PX -0.17067 0.13876 0.13913 0.17614 0.63840
|
|
22 5PY -0.52524 -0.22746 -0.73417 -0.58498 -0.28014
|
|
23 5PZ 0.42299 0.05171 0.15161 0.41716 0.25451
|
|
24 6D 0 -0.05611 0.05268 0.04229 0.00892 -0.04026
|
|
25 6D+1 -0.11175 0.10036 -0.13794 -0.03755 -0.08112
|
|
26 6D-1 -0.00828 -0.03499 0.02098 0.12578 0.09688
|
|
27 6D+2 0.02120 0.11396 -0.02668 -0.01198 -0.01351
|
|
28 6D-2 0.18714 -0.00629 -0.17870 0.09588 0.09716
|
|
29 3 H 1S 0.13364 -0.20188 -0.08558 0.28986 -0.25555
|
|
30 2S 0.08383 -0.27812 -0.16654 0.13354 -0.07103
|
|
31 3PX -0.37530 -0.22641 -0.01971 -0.23268 0.04778
|
|
32 3PY -0.08590 0.03245 0.13290 0.60634 0.18314
|
|
33 3PZ 0.18192 0.16351 0.05648 -0.24581 -0.09837
|
|
34 4 H 1S -0.12849 -0.18554 -0.12274 0.17091 -0.42319
|
|
35 2S -0.20171 -0.42173 -0.00684 0.10331 -0.14496
|
|
36 3PX -0.03180 -0.20357 -0.24662 -0.00737 -0.11782
|
|
37 3PY 0.31188 -0.06553 -0.21549 0.01924 -0.49442
|
|
38 3PZ 0.11287 0.24732 0.27674 -0.06785 -0.38618
|
|
39 5 H 1S -0.13364 -0.20188 0.08558 -0.28986 -0.25555
|
|
40 2S -0.08383 -0.27812 0.16654 -0.13354 -0.07103
|
|
41 3PX -0.37530 0.22641 -0.01971 -0.23268 -0.04778
|
|
42 3PY -0.08590 -0.03245 0.13290 0.60634 -0.18314
|
|
43 3PZ -0.18192 0.16351 -0.05648 0.24581 -0.09837
|
|
44 6 H 1S 0.12849 -0.18554 0.12274 -0.17091 -0.42319
|
|
45 2S 0.20171 -0.42173 0.00684 -0.10331 -0.14496
|
|
46 3PX -0.03180 0.20357 -0.24662 -0.00737 0.11782
|
|
47 3PY 0.31188 0.06553 -0.21549 0.01924 0.49442
|
|
48 3PZ -0.11287 0.24732 -0.27674 0.06785 -0.38618
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.87330 1.93855 2.01189 2.15574 2.20678
|
|
1 1 N 1S 0.01356 -0.00559 -0.00138 -0.07166 0.00106
|
|
2 2S 0.58709 -0.22849 0.56878 -0.83475 0.06432
|
|
3 3S -0.88183 0.37492 -0.37866 3.17365 -0.08182
|
|
4 4PX -0.00617 -0.04955 0.01442 -0.03577 0.16619
|
|
5 4PY -0.10267 0.06042 -0.13010 -0.07711 0.22833
|
|
6 4PZ 0.01397 -0.07196 0.02617 0.00571 0.25153
|
|
7 5PX 0.88358 0.35722 -0.28438 -0.25593 -0.14053
|
|
8 5PY 0.00874 0.29910 0.40232 -1.47988 -0.38236
|
|
9 5PZ 0.02774 0.84470 -0.34188 0.63180 -0.12946
|
|
10 6D 0 -0.02729 -0.05443 0.08928 -0.03776 -0.09109
|
|
11 6D+1 -0.09801 0.05001 -0.05325 -0.05519 -0.06718
|
|
12 6D-1 -0.07845 -0.03079 -0.20474 -0.02025 -0.39237
|
|
13 6D+2 0.01514 0.03761 -0.02557 -0.01255 -0.00490
|
|
14 6D-2 0.00410 0.06678 0.12491 0.29100 -0.05055
|
|
15 2 N 1S 0.01356 0.00559 -0.00138 0.07166 0.00106
|
|
16 2S 0.58709 0.22849 0.56878 0.83475 0.06432
|
|
17 3S -0.88183 -0.37492 -0.37866 -3.17365 -0.08182
|
|
18 4PX 0.00617 -0.04955 -0.01442 -0.03577 -0.16619
|
|
19 4PY 0.10267 0.06042 0.13010 -0.07711 -0.22833
|
|
20 4PZ 0.01397 0.07196 0.02617 -0.00571 0.25153
|
|
21 5PX -0.88358 0.35722 0.28438 -0.25593 0.14053
|
|
22 5PY -0.00874 0.29910 -0.40232 -1.47988 0.38236
|
|
23 5PZ 0.02774 -0.84470 -0.34188 -0.63180 -0.12946
|
|
24 6D 0 -0.02729 0.05443 0.08928 0.03776 -0.09109
|
|
25 6D+1 0.09801 0.05001 0.05325 -0.05519 0.06718
|
|
26 6D-1 0.07845 -0.03079 0.20474 -0.02025 0.39237
|
|
27 6D+2 0.01514 -0.03761 -0.02557 0.01255 -0.00490
|
|
28 6D-2 0.00410 -0.06678 0.12491 -0.29100 -0.05055
|
|
29 3 H 1S 0.11468 -0.48970 0.22692 -0.54511 0.17256
|
|
30 2S 0.01338 -0.22822 0.08995 -0.04413 -0.12130
|
|
31 3PX -0.62669 -0.44818 0.22132 0.16145 0.14380
|
|
32 3PY -0.00440 -0.07831 -0.32099 0.24263 0.50402
|
|
33 3PZ 0.21334 0.12197 0.16589 -0.09770 0.31858
|
|
34 4 H 1S 0.56459 0.10032 -0.08599 -0.36036 -0.05239
|
|
35 2S 0.18646 0.09110 -0.03125 -0.08591 0.09846
|
|
36 3PX 0.00203 -0.00666 -0.28497 0.10847 0.16684
|
|
37 3PY -0.12646 -0.33471 -0.34599 0.61060 0.09571
|
|
38 3PZ -0.22485 -0.53650 0.33947 -0.34887 0.11259
|
|
39 5 H 1S 0.11468 0.48970 0.22692 0.54511 0.17256
|
|
40 2S 0.01338 0.22822 0.08995 0.04413 -0.12130
|
|
41 3PX 0.62669 -0.44818 -0.22132 0.16145 -0.14380
|
|
42 3PY 0.00440 -0.07831 0.32099 0.24263 -0.50402
|
|
43 3PZ 0.21334 -0.12197 0.16589 0.09770 0.31858
|
|
44 6 H 1S 0.56459 -0.10032 -0.08599 0.36036 -0.05239
|
|
45 2S 0.18646 -0.09110 -0.03125 0.08591 0.09846
|
|
46 3PX -0.00203 -0.00666 0.28497 0.10847 -0.16684
|
|
47 3PY 0.12646 -0.33471 0.34599 0.61060 -0.09571
|
|
48 3PZ -0.22485 0.53650 0.33947 0.34887 0.11259
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.26231 2.30366 2.35517 2.42565 2.57017
|
|
1 1 N 1S -0.03821 -0.00314 -0.00565 0.00096 -0.03843
|
|
2 2S -1.06054 -0.07072 0.26573 -0.08418 -0.02071
|
|
3 3S 2.20582 -0.03805 -0.04631 0.42406 1.13619
|
|
4 4PX 0.19609 0.40898 0.25423 -0.00115 -0.28123
|
|
5 4PY -0.07053 -0.27368 0.07106 0.31509 0.06444
|
|
6 4PZ 0.04124 0.14139 0.45591 0.20703 0.02113
|
|
7 5PX -0.26421 -0.24528 0.04710 -0.05389 -0.26677
|
|
8 5PY -0.71969 0.33100 0.04839 0.09941 0.03288
|
|
9 5PZ 0.23045 -0.01686 0.04565 -0.00013 0.54917
|
|
10 6D 0 -0.00143 -0.13562 -0.19447 -0.41122 0.13615
|
|
11 6D+1 0.17718 0.10261 -0.17120 0.05287 -0.37546
|
|
12 6D-1 0.03406 0.14697 -0.08907 0.30269 -0.13167
|
|
13 6D+2 0.00537 0.29644 0.09230 -0.33275 -0.17985
|
|
14 6D-2 -0.35723 -0.04607 0.05084 0.00538 -0.43188
|
|
15 2 N 1S 0.03821 -0.00314 0.00565 0.00096 0.03843
|
|
16 2S 1.06054 -0.07072 -0.26573 -0.08418 0.02071
|
|
17 3S -2.20582 -0.03805 0.04631 0.42406 -1.13619
|
|
18 4PX 0.19609 -0.40898 0.25423 0.00115 -0.28123
|
|
19 4PY -0.07053 0.27368 0.07106 -0.31509 0.06444
|
|
20 4PZ -0.04124 0.14139 -0.45591 0.20703 -0.02113
|
|
21 5PX -0.26421 0.24528 0.04710 0.05389 -0.26677
|
|
22 5PY -0.71969 -0.33100 0.04839 -0.09941 0.03288
|
|
23 5PZ -0.23045 -0.01686 -0.04565 -0.00013 -0.54917
|
|
24 6D 0 0.00143 -0.13562 0.19447 -0.41122 -0.13615
|
|
25 6D+1 0.17718 -0.10261 -0.17120 -0.05287 -0.37546
|
|
26 6D-1 0.03406 -0.14697 -0.08907 -0.30269 -0.13167
|
|
27 6D+2 -0.00537 0.29644 -0.09230 -0.33275 0.17985
|
|
28 6D-2 0.35723 -0.04607 -0.05084 0.00538 0.43188
|
|
29 3 H 1S -0.32363 -0.00518 -0.09072 -0.14466 -0.38407
|
|
30 2S -0.06964 -0.08883 -0.31155 -0.13228 -0.16149
|
|
31 3PX 0.14640 0.00006 0.16371 0.04516 0.46404
|
|
32 3PY 0.10595 -0.19612 0.27593 -0.30702 0.10082
|
|
33 3PZ -0.13248 0.18687 0.62822 0.47687 0.02254
|
|
34 4 H 1S -0.39916 -0.10004 0.06115 -0.10664 -0.40543
|
|
35 2S 0.06518 0.20095 0.17292 -0.05617 -0.21360
|
|
36 3PX 0.38451 0.55750 0.33554 -0.11238 -0.43135
|
|
37 3PY -0.21541 -0.25333 -0.05706 -0.09945 -0.14194
|
|
38 3PZ 0.06047 0.08279 -0.09465 -0.07198 -0.41863
|
|
39 5 H 1S 0.32363 -0.00518 0.09072 -0.14466 0.38407
|
|
40 2S 0.06964 -0.08883 0.31155 -0.13228 0.16149
|
|
41 3PX 0.14640 -0.00006 0.16371 -0.04516 0.46404
|
|
42 3PY 0.10595 0.19612 0.27593 0.30702 0.10082
|
|
43 3PZ 0.13248 0.18687 -0.62822 0.47687 -0.02254
|
|
44 6 H 1S 0.39916 -0.10004 -0.06115 -0.10664 0.40543
|
|
45 2S -0.06518 0.20095 -0.17292 -0.05617 0.21360
|
|
46 3PX 0.38451 -0.55750 0.33554 0.11238 -0.43135
|
|
47 3PY -0.21541 0.25333 -0.05706 0.09945 -0.14194
|
|
48 3PZ -0.06047 0.08279 0.09465 -0.07198 0.41863
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.69157 2.79297 2.97782 3.04667 3.09726
|
|
1 1 N 1S -0.03069 -0.07475 -0.00677 -0.05740 -0.04665
|
|
2 2S 0.22638 -0.09200 0.02427 -0.10600 0.37251
|
|
3 3S 0.65612 2.36981 0.09859 1.52611 1.17836
|
|
4 4PX -0.16054 -0.18272 -0.23325 -0.14016 -0.16750
|
|
5 4PY 0.04598 0.04698 0.05715 -0.06633 0.17949
|
|
6 4PZ 0.17340 0.21413 -0.10938 0.02478 0.33969
|
|
7 5PX -0.55679 -0.06700 -0.31139 -0.35172 0.01802
|
|
8 5PY 0.18165 -0.85955 -0.19210 -0.45947 0.35758
|
|
9 5PZ 0.21309 0.23086 -0.29856 -0.25190 0.41349
|
|
10 6D 0 -0.03235 -0.01559 -0.34778 -0.58175 0.39227
|
|
11 6D+1 -0.44821 0.64927 0.47785 0.05773 0.57008
|
|
12 6D-1 0.26860 -0.24548 -0.16286 0.67039 0.27360
|
|
13 6D+2 0.39082 -0.29703 0.34036 -0.26334 0.19460
|
|
14 6D-2 0.22314 -0.05818 0.54547 -0.12528 -0.31922
|
|
15 2 N 1S -0.03069 0.07475 -0.00677 0.05740 -0.04665
|
|
16 2S 0.22638 0.09200 0.02427 0.10600 0.37251
|
|
17 3S 0.65612 -2.36981 0.09859 -1.52611 1.17836
|
|
18 4PX 0.16054 -0.18272 0.23325 -0.14016 0.16750
|
|
19 4PY -0.04598 0.04698 -0.05715 -0.06633 -0.17949
|
|
20 4PZ 0.17340 -0.21413 -0.10938 -0.02478 0.33969
|
|
21 5PX 0.55679 -0.06700 0.31139 -0.35172 -0.01802
|
|
22 5PY -0.18165 -0.85955 0.19210 -0.45947 -0.35758
|
|
23 5PZ 0.21309 -0.23086 -0.29856 0.25190 0.41349
|
|
24 6D 0 -0.03235 0.01559 -0.34778 0.58175 0.39227
|
|
25 6D+1 0.44821 0.64927 -0.47785 0.05773 -0.57008
|
|
26 6D-1 -0.26860 -0.24548 0.16286 0.67039 -0.27360
|
|
27 6D+2 0.39082 0.29703 0.34036 0.26334 0.19460
|
|
28 6D-2 0.22314 0.05818 0.54547 0.12528 -0.31922
|
|
29 3 H 1S -0.32573 -0.57283 0.25939 -0.12732 -1.02195
|
|
30 2S -0.11404 -0.16682 0.12620 0.08313 -0.27514
|
|
31 3PX 0.37607 -0.09132 -0.33051 0.08506 0.07636
|
|
32 3PY 0.05416 0.39526 -0.02462 -0.29552 0.37174
|
|
33 3PZ 0.26379 0.40734 -0.06922 0.21929 0.72683
|
|
34 4 H 1S -0.49870 -0.50263 -0.43178 -0.54820 -0.54177
|
|
35 2S -0.13566 -0.08991 -0.14426 -0.20681 -0.09498
|
|
36 3PX -0.19584 -0.46689 -0.27808 -0.28802 -0.51319
|
|
37 3PY 0.25392 0.13618 0.47988 0.13068 0.03176
|
|
38 3PZ -0.46436 0.18473 0.15678 -0.14790 -0.01099
|
|
39 5 H 1S -0.32573 0.57283 0.25939 0.12732 -1.02195
|
|
40 2S -0.11404 0.16682 0.12620 -0.08313 -0.27514
|
|
41 3PX -0.37607 -0.09132 0.33051 0.08506 -0.07636
|
|
42 3PY -0.05416 0.39526 0.02462 -0.29552 -0.37174
|
|
43 3PZ 0.26379 -0.40734 -0.06922 -0.21929 0.72683
|
|
44 6 H 1S -0.49870 0.50263 -0.43178 0.54820 -0.54177
|
|
45 2S -0.13566 0.08991 -0.14426 0.20681 -0.09498
|
|
46 3PX 0.19584 -0.46689 0.27808 -0.28802 0.51319
|
|
47 3PY -0.25392 0.13618 -0.47988 0.13068 -0.03176
|
|
48 3PZ -0.46436 -0.18473 0.15678 0.14790 -0.01099
|
|
46 47 48
|
|
V V V
|
|
Eigenvalues -- 3.27896 3.29739 3.44988
|
|
1 1 N 1S 0.00757 0.01087 0.00681
|
|
2 2S -0.06334 0.32406 0.03350
|
|
3 3S -0.22887 0.06013 -0.05869
|
|
4 4PX 0.43291 -0.18764 -0.39973
|
|
5 4PY 0.01671 0.39930 0.00088
|
|
6 4PZ 0.35036 0.19189 -0.37526
|
|
7 5PX 0.65460 -0.32817 -0.65397
|
|
8 5PY -0.14015 1.07688 -0.09355
|
|
9 5PZ 0.43045 0.32942 -0.79199
|
|
10 6D 0 0.59860 0.45128 -0.72021
|
|
11 6D+1 0.03554 0.26309 0.03046
|
|
12 6D-1 0.28546 0.39340 -0.49789
|
|
13 6D+2 -0.40182 0.84646 0.59657
|
|
14 6D-2 0.67332 -0.12390 -0.30806
|
|
15 2 N 1S 0.00757 -0.01087 -0.00681
|
|
16 2S -0.06334 -0.32406 -0.03350
|
|
17 3S -0.22887 -0.06013 0.05869
|
|
18 4PX -0.43291 -0.18764 -0.39973
|
|
19 4PY -0.01671 0.39930 0.00088
|
|
20 4PZ 0.35036 -0.19189 0.37526
|
|
21 5PX -0.65460 -0.32817 -0.65397
|
|
22 5PY 0.14015 1.07688 -0.09355
|
|
23 5PZ 0.43045 -0.32942 0.79199
|
|
24 6D 0 0.59860 -0.45128 0.72021
|
|
25 6D+1 -0.03554 0.26309 0.03046
|
|
26 6D-1 -0.28546 0.39340 -0.49789
|
|
27 6D+2 -0.40182 -0.84646 -0.59657
|
|
28 6D-2 0.67332 0.12390 0.30806
|
|
29 3 H 1S -0.69289 -0.71513 0.99116
|
|
30 2S -0.19605 -0.25715 0.33947
|
|
31 3PX 0.03172 0.17467 -0.17760
|
|
32 3PY 0.26532 0.13216 -0.18720
|
|
33 3PZ 0.50054 0.50575 -0.62430
|
|
34 4 H 1S 0.98760 -0.68708 -0.96444
|
|
35 2S 0.26368 -0.28601 -0.31907
|
|
36 3PX 0.74109 -0.47643 -0.62734
|
|
37 3PY -0.01480 0.20492 0.28984
|
|
38 3PZ 0.18497 -0.15078 -0.10267
|
|
39 5 H 1S -0.69289 0.71513 -0.99116
|
|
40 2S -0.19605 0.25715 -0.33947
|
|
41 3PX -0.03172 0.17467 -0.17760
|
|
42 3PY -0.26532 0.13216 -0.18720
|
|
43 3PZ 0.50054 -0.50575 0.62430
|
|
44 6 H 1S 0.98760 0.68708 0.96444
|
|
45 2S 0.26368 0.28601 0.31907
|
|
46 3PX -0.74109 -0.47643 -0.62734
|
|
47 3PY 0.01480 0.20492 0.28984
|
|
48 3PZ 0.18497 0.15078 0.10267
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.03598
|
|
2 2S -0.07238 0.19047
|
|
3 3S -0.08234 0.16767 0.17183
|
|
4 4PX -0.01354 0.03035 0.08656 0.25807
|
|
5 4PY -0.00890 0.01923 0.02816 0.02414 0.18886
|
|
6 4PZ 0.01514 -0.03584 -0.08941 -0.05024 -0.02562
|
|
7 5PX -0.01845 0.04388 0.08457 0.16861 0.03263
|
|
8 5PY -0.00738 0.02009 0.03400 0.03612 0.10846
|
|
9 5PZ 0.01883 -0.04632 -0.08651 -0.07284 -0.03877
|
|
10 6D 0 0.00085 -0.00155 -0.00189 0.00549 0.00718
|
|
11 6D+1 -0.00065 0.00175 0.00347 0.00558 0.00221
|
|
12 6D-1 -0.00010 0.00055 0.00130 0.00360 0.00574
|
|
13 6D+2 0.00122 -0.00184 -0.00280 -0.00899 0.01232
|
|
14 6D-2 0.00039 -0.00119 -0.00134 -0.00038 -0.00370
|
|
15 2 N 1S 0.00243 -0.00294 0.00129 -0.00052 0.02441
|
|
16 2S -0.00294 0.00115 -0.00445 -0.00124 -0.05330
|
|
17 3S 0.00129 -0.00445 -0.00345 0.01276 -0.03996
|
|
18 4PX 0.00052 0.00124 -0.01276 -0.00852 -0.00294
|
|
19 4PY -0.02441 0.05330 0.03996 -0.00294 -0.16067
|
|
20 4PZ -0.00225 0.00522 0.00644 -0.00103 -0.00650
|
|
21 5PX 0.00010 0.00135 -0.00905 -0.01700 -0.00965
|
|
22 5PY -0.01117 0.02633 0.02055 -0.00081 -0.08938
|
|
23 5PZ -0.00486 0.01227 0.01146 -0.00389 -0.01291
|
|
24 6D 0 0.00194 -0.00383 -0.00208 0.00172 0.00627
|
|
25 6D+1 -0.00021 0.00046 0.00014 0.00002 -0.00115
|
|
26 6D-1 -0.00014 0.00010 -0.00264 -0.00291 -0.00555
|
|
27 6D+2 0.00407 -0.00818 -0.00751 -0.00170 0.01018
|
|
28 6D-2 -0.00105 0.00238 0.00441 0.00975 -0.00195
|
|
29 3 H 1S -0.03214 0.06492 0.03078 0.04414 0.06125
|
|
30 2S 0.00005 -0.00018 -0.00667 0.01884 0.01937
|
|
31 3PX 0.00147 -0.00257 0.00153 0.00993 -0.00095
|
|
32 3PY 0.00208 -0.00391 -0.00172 -0.00098 0.00250
|
|
33 3PZ 0.00660 -0.01244 -0.00957 -0.00565 -0.00775
|
|
34 4 H 1S -0.03332 0.06998 0.02924 -0.17447 0.04651
|
|
35 2S -0.00033 0.00178 -0.00646 -0.05201 0.01646
|
|
36 3PX -0.00682 0.01303 0.00942 -0.01142 0.00647
|
|
37 3PY 0.00130 -0.00246 -0.00075 0.00677 0.00321
|
|
38 3PZ -0.00132 0.00227 -0.00180 -0.00864 0.00076
|
|
39 5 H 1S 0.00231 -0.00749 0.00525 0.01668 0.03443
|
|
40 2S -0.00096 0.00248 0.01086 0.01435 0.02077
|
|
41 3PX 0.00004 -0.00012 -0.00070 -0.00098 0.00032
|
|
42 3PY 0.00001 -0.00012 -0.00053 -0.00067 -0.00403
|
|
43 3PZ -0.00046 0.00144 0.00116 -0.00012 -0.00238
|
|
44 6 H 1S 0.00801 -0.01854 -0.03456 -0.02792 0.01808
|
|
45 2S 0.00285 -0.00556 -0.01109 -0.01442 0.01491
|
|
46 3PX -0.00040 0.00109 0.00178 -0.00052 -0.00155
|
|
47 3PY -0.00015 0.00043 0.00020 0.00064 -0.00370
|
|
48 3PZ 0.00011 -0.00033 -0.00058 -0.00053 0.00015
|
|
6 7 8 9 10
|
|
6 4PZ 0.26314
|
|
7 5PX -0.07382 0.12017
|
|
8 5PY -0.04710 0.03789 0.06778
|
|
9 5PZ 0.17614 -0.07700 -0.04660 0.12823
|
|
10 6D 0 0.01032 0.00219 0.00306 0.00507 0.00099
|
|
11 6D+1 -0.00480 0.00439 0.00213 -0.00413 0.00000
|
|
12 6D-1 -0.00021 0.00270 0.00316 -0.00079 0.00035
|
|
13 6D+2 -0.00150 -0.00474 0.00623 -0.00073 0.00025
|
|
14 6D-2 0.00359 -0.00067 -0.00255 0.00270 0.00007
|
|
15 2 N 1S -0.00225 -0.00010 0.01117 -0.00486 0.00194
|
|
16 2S 0.00522 -0.00135 -0.02633 0.01227 -0.00383
|
|
17 3S 0.00644 0.00905 -0.02055 0.01146 -0.00208
|
|
18 4PX 0.00103 -0.01700 -0.00081 0.00389 -0.00172
|
|
19 4PY 0.00650 -0.00965 -0.08938 0.01291 -0.00627
|
|
20 4PZ -0.00835 0.00027 0.00416 -0.01682 -0.00122
|
|
21 5PX -0.00027 -0.01835 -0.00493 0.00194 -0.00159
|
|
22 5PY -0.00416 -0.00493 -0.04809 0.00130 -0.00392
|
|
23 5PZ -0.01682 -0.00194 -0.00130 -0.01744 -0.00181
|
|
24 6D 0 -0.00122 0.00159 0.00392 -0.00181 0.00029
|
|
25 6D+1 0.00018 -0.00028 -0.00054 0.00002 -0.00006
|
|
26 6D-1 0.01024 -0.00378 -0.00440 0.00729 0.00018
|
|
27 6D+2 0.00082 -0.00170 0.00528 0.00080 0.00041
|
|
28 6D-2 -0.00261 0.00638 -0.00006 -0.00322 0.00006
|
|
29 3 H 1S 0.16997 0.01328 0.01840 0.08824 0.01140
|
|
30 2S 0.05759 0.00489 0.00507 0.03207 0.00410
|
|
31 3PX -0.00842 0.00696 0.00101 -0.00632 -0.00014
|
|
32 3PY -0.00859 0.00045 0.00217 -0.00498 -0.00030
|
|
33 3PZ -0.00953 -0.00381 -0.00383 -0.00318 -0.00083
|
|
34 4 H 1S -0.04086 -0.09096 0.02037 -0.01184 -0.00547
|
|
35 2S -0.01563 -0.02861 0.00761 -0.00401 -0.00159
|
|
36 3PX -0.00527 -0.00440 0.00365 -0.00349 -0.00040
|
|
37 3PY 0.00060 0.00396 0.00213 -0.00068 0.00035
|
|
38 3PZ 0.01002 -0.00644 -0.00123 0.00719 0.00025
|
|
39 5 H 1S -0.02977 0.02049 0.03002 -0.03088 -0.00048
|
|
40 2S -0.02282 0.01504 0.01668 -0.02130 0.00008
|
|
41 3PX -0.00045 -0.00085 0.00051 -0.00033 -0.00015
|
|
42 3PY 0.00155 -0.00074 -0.00211 0.00107 -0.00016
|
|
43 3PZ -0.00043 -0.00055 -0.00187 0.00018 0.00001
|
|
44 6 H 1S 0.01534 -0.02698 0.00758 0.01976 -0.00108
|
|
45 2S 0.00494 -0.01143 0.00651 0.00598 0.00013
|
|
46 3PX -0.00016 0.00009 -0.00110 -0.00065 0.00013
|
|
47 3PY -0.00083 0.00002 -0.00185 -0.00012 -0.00024
|
|
48 3PZ -0.00105 -0.00046 0.00054 -0.00083 -0.00016
|
|
11 12 13 14 15
|
|
11 6D+1 0.00019
|
|
12 6D-1 0.00012 0.00060
|
|
13 6D+2 -0.00006 0.00020 0.00139
|
|
14 6D-2 -0.00009 0.00003 -0.00033 0.00049
|
|
15 2 N 1S 0.00021 0.00014 0.00407 -0.00105 1.03598
|
|
16 2S -0.00046 -0.00010 -0.00818 0.00238 -0.07238
|
|
17 3S -0.00014 0.00264 -0.00751 0.00441 -0.08234
|
|
18 4PX 0.00002 -0.00291 0.00170 -0.00975 0.01354
|
|
19 4PY -0.00115 -0.00555 -0.01018 0.00195 0.00890
|
|
20 4PZ -0.00018 -0.01024 0.00082 -0.00261 0.01514
|
|
21 5PX -0.00028 -0.00378 0.00170 -0.00638 0.01845
|
|
22 5PY -0.00054 -0.00440 -0.00528 0.00006 0.00738
|
|
23 5PZ -0.00002 -0.00729 0.00080 -0.00322 0.01883
|
|
24 6D 0 0.00006 -0.00018 0.00041 0.00006 0.00085
|
|
25 6D+1 -0.00001 -0.00023 -0.00002 -0.00020 0.00065
|
|
26 6D-1 -0.00023 -0.00018 -0.00030 0.00008 0.00010
|
|
27 6D+2 0.00002 0.00030 0.00087 -0.00050 0.00122
|
|
28 6D-2 0.00020 -0.00008 -0.00050 -0.00001 0.00039
|
|
29 3 H 1S -0.00089 0.00389 0.00006 0.00153 0.00231
|
|
30 2S -0.00030 0.00183 -0.00014 0.00096 -0.00096
|
|
31 3PX 0.00028 0.00005 -0.00038 -0.00003 -0.00004
|
|
32 3PY 0.00011 0.00009 0.00031 -0.00011 -0.00001
|
|
33 3PZ -0.00006 -0.00029 -0.00008 0.00004 -0.00046
|
|
34 4 H 1S -0.00201 -0.00154 0.01025 -0.00287 0.00801
|
|
35 2S -0.00058 -0.00043 0.00348 -0.00113 0.00285
|
|
36 3PX -0.00005 0.00002 0.00081 -0.00021 0.00040
|
|
37 3PY 0.00013 0.00014 -0.00004 -0.00006 0.00015
|
|
38 3PZ -0.00028 -0.00001 0.00030 0.00007 0.00011
|
|
39 5 H 1S 0.00070 -0.00517 0.00020 0.00027 -0.03214
|
|
40 2S 0.00064 -0.00142 0.00087 -0.00009 0.00005
|
|
41 3PX -0.00001 -0.00035 0.00004 -0.00041 -0.00147
|
|
42 3PY -0.00007 -0.00044 -0.00034 0.00011 -0.00208
|
|
43 3PZ 0.00001 0.00027 0.00016 -0.00016 0.00660
|
|
44 6 H 1S -0.00041 0.00116 0.00116 -0.00653 -0.03332
|
|
45 2S -0.00016 0.00068 0.00167 -0.00213 -0.00033
|
|
46 3PX -0.00003 -0.00021 0.00020 0.00043 0.00682
|
|
47 3PY 0.00001 -0.00010 -0.00030 -0.00019 -0.00130
|
|
48 3PZ 0.00000 -0.00041 0.00002 -0.00036 -0.00132
|
|
16 17 18 19 20
|
|
16 2S 0.19047
|
|
17 3S 0.16767 0.17183
|
|
18 4PX -0.03035 -0.08656 0.25807
|
|
19 4PY -0.01923 -0.02816 0.02414 0.18886
|
|
20 4PZ -0.03584 -0.08941 0.05024 0.02562 0.26314
|
|
21 5PX -0.04388 -0.08457 0.16861 0.03263 0.07382
|
|
22 5PY -0.02009 -0.03400 0.03612 0.10846 0.04710
|
|
23 5PZ -0.04632 -0.08651 0.07284 0.03877 0.17614
|
|
24 6D 0 -0.00155 -0.00189 -0.00549 -0.00718 0.01032
|
|
25 6D+1 -0.00175 -0.00347 0.00558 0.00221 0.00480
|
|
26 6D-1 -0.00055 -0.00130 0.00360 0.00574 0.00021
|
|
27 6D+2 -0.00184 -0.00280 0.00899 -0.01232 -0.00150
|
|
28 6D-2 -0.00119 -0.00134 0.00038 0.00370 0.00359
|
|
29 3 H 1S -0.00749 0.00525 -0.01668 -0.03443 -0.02977
|
|
30 2S 0.00248 0.01086 -0.01435 -0.02077 -0.02282
|
|
31 3PX 0.00012 0.00070 -0.00098 0.00032 0.00045
|
|
32 3PY 0.00012 0.00053 -0.00067 -0.00403 -0.00155
|
|
33 3PZ 0.00144 0.00116 0.00012 0.00238 -0.00043
|
|
34 4 H 1S -0.01854 -0.03456 0.02792 -0.01808 0.01534
|
|
35 2S -0.00556 -0.01109 0.01442 -0.01491 0.00494
|
|
36 3PX -0.00109 -0.00178 -0.00052 -0.00155 0.00016
|
|
37 3PY -0.00043 -0.00020 0.00064 -0.00370 0.00083
|
|
38 3PZ -0.00033 -0.00058 0.00053 -0.00015 -0.00105
|
|
39 5 H 1S 0.06492 0.03078 -0.04414 -0.06125 0.16997
|
|
40 2S -0.00018 -0.00667 -0.01884 -0.01937 0.05759
|
|
41 3PX 0.00257 -0.00153 0.00993 -0.00095 0.00842
|
|
42 3PY 0.00391 0.00172 -0.00098 0.00250 0.00859
|
|
43 3PZ -0.01244 -0.00957 0.00565 0.00775 -0.00953
|
|
44 6 H 1S 0.06998 0.02924 0.17447 -0.04651 -0.04086
|
|
45 2S 0.00178 -0.00646 0.05201 -0.01646 -0.01563
|
|
46 3PX -0.01303 -0.00942 -0.01142 0.00647 0.00527
|
|
47 3PY 0.00246 0.00075 0.00677 0.00321 -0.00060
|
|
48 3PZ 0.00227 -0.00180 0.00864 -0.00076 0.01002
|
|
21 22 23 24 25
|
|
21 5PX 0.12017
|
|
22 5PY 0.03789 0.06778
|
|
23 5PZ 0.07700 0.04660 0.12823
|
|
24 6D 0 -0.00219 -0.00306 0.00507 0.00099
|
|
25 6D+1 0.00439 0.00213 0.00413 0.00000 0.00019
|
|
26 6D-1 0.00270 0.00316 0.00079 -0.00035 0.00012
|
|
27 6D+2 0.00474 -0.00623 -0.00073 0.00025 0.00006
|
|
28 6D-2 0.00067 0.00255 0.00270 0.00007 0.00009
|
|
29 3 H 1S -0.02049 -0.03002 -0.03088 -0.00048 -0.00070
|
|
30 2S -0.01504 -0.01668 -0.02130 0.00008 -0.00064
|
|
31 3PX -0.00085 0.00051 0.00033 0.00015 -0.00001
|
|
32 3PY -0.00074 -0.00211 -0.00107 0.00016 -0.00007
|
|
33 3PZ 0.00055 0.00187 0.00018 0.00001 -0.00001
|
|
34 4 H 1S 0.02698 -0.00758 0.01976 -0.00108 0.00041
|
|
35 2S 0.01143 -0.00651 0.00598 0.00013 0.00016
|
|
36 3PX 0.00009 -0.00110 0.00065 -0.00013 -0.00003
|
|
37 3PY 0.00002 -0.00185 0.00012 0.00024 0.00001
|
|
38 3PZ 0.00046 -0.00054 -0.00083 -0.00016 0.00000
|
|
39 5 H 1S -0.01328 -0.01840 0.08824 0.01140 0.00089
|
|
40 2S -0.00489 -0.00507 0.03207 0.00410 0.00030
|
|
41 3PX 0.00696 0.00101 0.00632 0.00014 0.00028
|
|
42 3PY 0.00045 0.00217 0.00498 0.00030 0.00011
|
|
43 3PZ 0.00381 0.00383 -0.00318 -0.00083 0.00006
|
|
44 6 H 1S 0.09096 -0.02037 -0.01184 -0.00547 0.00201
|
|
45 2S 0.02861 -0.00761 -0.00401 -0.00159 0.00058
|
|
46 3PX -0.00440 0.00365 0.00349 0.00040 -0.00005
|
|
47 3PY 0.00396 0.00213 0.00068 -0.00035 0.00013
|
|
48 3PZ 0.00644 0.00123 0.00719 0.00025 0.00028
|
|
26 27 28 29 30
|
|
26 6D-1 0.00060
|
|
27 6D+2 -0.00020 0.00139
|
|
28 6D-2 -0.00003 -0.00033 0.00049
|
|
29 3 H 1S 0.00517 0.00020 0.00027 0.19506
|
|
30 2S 0.00142 0.00087 -0.00009 0.05871 0.02099
|
|
31 3PX -0.00035 -0.00004 0.00041 -0.00560 -0.00121
|
|
32 3PY -0.00044 0.00034 -0.00011 -0.00752 -0.00190
|
|
33 3PZ -0.00027 0.00016 -0.00016 -0.01670 -0.00414
|
|
34 4 H 1S -0.00116 0.00116 -0.00653 -0.03039 -0.02424
|
|
35 2S -0.00068 0.00167 -0.00213 -0.01904 -0.00837
|
|
36 3PX -0.00021 -0.00020 -0.00043 0.00090 -0.00151
|
|
37 3PY -0.00010 0.00030 0.00019 0.00212 0.00114
|
|
38 3PZ 0.00041 0.00002 -0.00036 0.00702 0.00178
|
|
39 5 H 1S -0.00389 0.00006 0.00153 -0.02007 -0.00954
|
|
40 2S -0.00183 -0.00014 0.00096 -0.00954 -0.00466
|
|
41 3PX 0.00005 0.00038 0.00003 -0.00152 -0.00103
|
|
42 3PY 0.00009 -0.00031 0.00011 -0.00100 -0.00062
|
|
43 3PZ 0.00029 -0.00008 0.00004 -0.00035 -0.00027
|
|
44 6 H 1S 0.00154 0.01025 -0.00287 0.00136 0.00080
|
|
45 2S 0.00043 0.00348 -0.00113 0.00256 0.00064
|
|
46 3PX 0.00002 -0.00081 0.00021 -0.00053 -0.00051
|
|
47 3PY 0.00014 0.00004 0.00006 -0.00183 -0.00074
|
|
48 3PZ 0.00001 0.00030 0.00007 -0.00211 -0.00122
|
|
31 32 33 34 35
|
|
31 3PX 0.00068
|
|
32 3PY 0.00028 0.00048
|
|
33 3PZ 0.00045 0.00065 0.00178
|
|
34 4 H 1S -0.00741 0.00161 -0.00083 0.19240
|
|
35 2S -0.00170 0.00116 0.00114 0.05124 0.01583
|
|
36 3PX -0.00064 0.00002 -0.00063 0.01749 0.00398
|
|
37 3PY 0.00025 0.00002 -0.00013 -0.00558 -0.00128
|
|
38 3PZ -0.00067 -0.00034 -0.00054 0.00581 0.00121
|
|
39 5 H 1S 0.00152 0.00100 -0.00035 0.00136 0.00256
|
|
40 2S 0.00103 0.00062 -0.00027 0.00080 0.00064
|
|
41 3PX -0.00004 -0.00001 0.00001 0.00193 0.00089
|
|
42 3PY -0.00001 -0.00013 0.00006 -0.00080 -0.00034
|
|
43 3PZ -0.00001 -0.00006 0.00008 0.00033 -0.00011
|
|
44 6 H 1S -0.00193 0.00080 0.00033 0.02786 0.01562
|
|
45 2S -0.00089 0.00034 -0.00011 0.01562 0.00679
|
|
46 3PX 0.00004 -0.00011 0.00002 -0.00019 -0.00067
|
|
47 3PY 0.00006 -0.00003 0.00015 -0.00066 -0.00010
|
|
48 3PZ 0.00000 0.00000 0.00005 0.00153 0.00077
|
|
36 37 38 39 40
|
|
36 3PX 0.00192
|
|
37 3PY -0.00049 0.00030
|
|
38 3PZ 0.00051 -0.00021 0.00069
|
|
39 5 H 1S 0.00053 0.00183 -0.00211 0.19506
|
|
40 2S 0.00051 0.00074 -0.00122 0.05871 0.02099
|
|
41 3PX 0.00004 0.00006 0.00000 0.00560 0.00121
|
|
42 3PY -0.00011 -0.00003 0.00000 0.00752 0.00190
|
|
43 3PZ -0.00002 -0.00015 0.00005 -0.01670 -0.00414
|
|
44 6 H 1S 0.00019 0.00066 0.00153 -0.03039 -0.02424
|
|
45 2S 0.00067 0.00010 0.00077 -0.01904 -0.00837
|
|
46 3PX 0.00007 -0.00013 -0.00001 -0.00090 0.00151
|
|
47 3PY -0.00013 -0.00003 -0.00007 -0.00212 -0.00114
|
|
48 3PZ 0.00001 0.00007 -0.00005 0.00702 0.00178
|
|
41 42 43 44 45
|
|
41 3PX 0.00068
|
|
42 3PY 0.00028 0.00048
|
|
43 3PZ -0.00045 -0.00065 0.00178
|
|
44 6 H 1S 0.00741 -0.00161 -0.00083 0.19240
|
|
45 2S 0.00170 -0.00116 0.00114 0.05124 0.01583
|
|
46 3PX -0.00064 0.00002 0.00063 -0.01749 -0.00398
|
|
47 3PY 0.00025 0.00002 0.00013 0.00558 0.00128
|
|
48 3PZ 0.00067 0.00034 -0.00054 0.00581 0.00121
|
|
46 47 48
|
|
46 3PX 0.00192
|
|
47 3PY -0.00049 0.00030
|
|
48 3PZ -0.00051 0.00021 0.00069
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.03598
|
|
2 2S -0.07238 0.19047
|
|
3 3S -0.08234 0.16767 0.17183
|
|
4 4PX -0.01354 0.03035 0.08656 0.25807
|
|
5 4PY -0.00890 0.01923 0.02816 0.02414 0.18886
|
|
6 4PZ 0.01514 -0.03584 -0.08941 -0.05024 -0.02562
|
|
7 5PX -0.01845 0.04388 0.08457 0.16861 0.03263
|
|
8 5PY -0.00738 0.02009 0.03400 0.03612 0.10846
|
|
9 5PZ 0.01883 -0.04632 -0.08651 -0.07284 -0.03877
|
|
10 6D 0 0.00085 -0.00155 -0.00189 0.00549 0.00718
|
|
11 6D+1 -0.00065 0.00175 0.00347 0.00558 0.00221
|
|
12 6D-1 -0.00010 0.00055 0.00130 0.00360 0.00574
|
|
13 6D+2 0.00122 -0.00184 -0.00280 -0.00899 0.01232
|
|
14 6D-2 0.00039 -0.00119 -0.00134 -0.00038 -0.00370
|
|
15 2 N 1S 0.00243 -0.00294 0.00129 -0.00052 0.02441
|
|
16 2S -0.00294 0.00115 -0.00445 -0.00124 -0.05330
|
|
17 3S 0.00129 -0.00445 -0.00345 0.01276 -0.03996
|
|
18 4PX 0.00052 0.00124 -0.01276 -0.00852 -0.00294
|
|
19 4PY -0.02441 0.05330 0.03996 -0.00294 -0.16067
|
|
20 4PZ -0.00225 0.00522 0.00644 -0.00103 -0.00650
|
|
21 5PX 0.00010 0.00135 -0.00905 -0.01700 -0.00965
|
|
22 5PY -0.01117 0.02633 0.02055 -0.00081 -0.08938
|
|
23 5PZ -0.00486 0.01227 0.01146 -0.00389 -0.01291
|
|
24 6D 0 0.00194 -0.00383 -0.00208 0.00172 0.00627
|
|
25 6D+1 -0.00021 0.00046 0.00014 0.00002 -0.00115
|
|
26 6D-1 -0.00014 0.00010 -0.00264 -0.00291 -0.00555
|
|
27 6D+2 0.00407 -0.00818 -0.00751 -0.00170 0.01018
|
|
28 6D-2 -0.00105 0.00238 0.00441 0.00975 -0.00195
|
|
29 3 H 1S -0.03214 0.06492 0.03078 0.04414 0.06125
|
|
30 2S 0.00005 -0.00018 -0.00667 0.01884 0.01937
|
|
31 3PX 0.00147 -0.00257 0.00153 0.00993 -0.00095
|
|
32 3PY 0.00208 -0.00391 -0.00172 -0.00098 0.00250
|
|
33 3PZ 0.00660 -0.01244 -0.00957 -0.00565 -0.00775
|
|
34 4 H 1S -0.03332 0.06998 0.02924 -0.17447 0.04651
|
|
35 2S -0.00033 0.00178 -0.00646 -0.05201 0.01646
|
|
36 3PX -0.00682 0.01303 0.00942 -0.01142 0.00647
|
|
37 3PY 0.00130 -0.00246 -0.00075 0.00677 0.00321
|
|
38 3PZ -0.00132 0.00227 -0.00180 -0.00864 0.00076
|
|
39 5 H 1S 0.00231 -0.00749 0.00525 0.01668 0.03443
|
|
40 2S -0.00096 0.00248 0.01086 0.01435 0.02077
|
|
41 3PX 0.00004 -0.00012 -0.00070 -0.00098 0.00032
|
|
42 3PY 0.00001 -0.00012 -0.00053 -0.00067 -0.00403
|
|
43 3PZ -0.00046 0.00144 0.00116 -0.00012 -0.00238
|
|
44 6 H 1S 0.00801 -0.01854 -0.03456 -0.02792 0.01808
|
|
45 2S 0.00285 -0.00556 -0.01109 -0.01442 0.01491
|
|
46 3PX -0.00040 0.00109 0.00178 -0.00052 -0.00155
|
|
47 3PY -0.00015 0.00043 0.00020 0.00064 -0.00370
|
|
48 3PZ 0.00011 -0.00033 -0.00058 -0.00053 0.00015
|
|
6 7 8 9 10
|
|
6 4PZ 0.26314
|
|
7 5PX -0.07382 0.12017
|
|
8 5PY -0.04710 0.03789 0.06778
|
|
9 5PZ 0.17614 -0.07700 -0.04660 0.12823
|
|
10 6D 0 0.01032 0.00219 0.00306 0.00507 0.00099
|
|
11 6D+1 -0.00480 0.00439 0.00213 -0.00413 0.00000
|
|
12 6D-1 -0.00021 0.00270 0.00316 -0.00079 0.00035
|
|
13 6D+2 -0.00150 -0.00474 0.00623 -0.00073 0.00025
|
|
14 6D-2 0.00359 -0.00067 -0.00255 0.00270 0.00007
|
|
15 2 N 1S -0.00225 -0.00010 0.01117 -0.00486 0.00194
|
|
16 2S 0.00522 -0.00135 -0.02633 0.01227 -0.00383
|
|
17 3S 0.00644 0.00905 -0.02055 0.01146 -0.00208
|
|
18 4PX 0.00103 -0.01700 -0.00081 0.00389 -0.00172
|
|
19 4PY 0.00650 -0.00965 -0.08938 0.01291 -0.00627
|
|
20 4PZ -0.00835 0.00027 0.00416 -0.01682 -0.00122
|
|
21 5PX -0.00027 -0.01835 -0.00493 0.00194 -0.00159
|
|
22 5PY -0.00416 -0.00493 -0.04809 0.00130 -0.00392
|
|
23 5PZ -0.01682 -0.00194 -0.00130 -0.01744 -0.00181
|
|
24 6D 0 -0.00122 0.00159 0.00392 -0.00181 0.00029
|
|
25 6D+1 0.00018 -0.00028 -0.00054 0.00002 -0.00006
|
|
26 6D-1 0.01024 -0.00378 -0.00440 0.00729 0.00018
|
|
27 6D+2 0.00082 -0.00170 0.00528 0.00080 0.00041
|
|
28 6D-2 -0.00261 0.00638 -0.00006 -0.00322 0.00006
|
|
29 3 H 1S 0.16997 0.01328 0.01840 0.08824 0.01140
|
|
30 2S 0.05759 0.00489 0.00507 0.03207 0.00410
|
|
31 3PX -0.00842 0.00696 0.00101 -0.00632 -0.00014
|
|
32 3PY -0.00859 0.00045 0.00217 -0.00498 -0.00030
|
|
33 3PZ -0.00953 -0.00381 -0.00383 -0.00318 -0.00083
|
|
34 4 H 1S -0.04086 -0.09096 0.02037 -0.01184 -0.00547
|
|
35 2S -0.01563 -0.02861 0.00761 -0.00401 -0.00159
|
|
36 3PX -0.00527 -0.00440 0.00365 -0.00349 -0.00040
|
|
37 3PY 0.00060 0.00396 0.00213 -0.00068 0.00035
|
|
38 3PZ 0.01002 -0.00644 -0.00123 0.00719 0.00025
|
|
39 5 H 1S -0.02977 0.02049 0.03002 -0.03088 -0.00048
|
|
40 2S -0.02282 0.01504 0.01668 -0.02130 0.00008
|
|
41 3PX -0.00045 -0.00085 0.00051 -0.00033 -0.00015
|
|
42 3PY 0.00155 -0.00074 -0.00211 0.00107 -0.00016
|
|
43 3PZ -0.00043 -0.00055 -0.00187 0.00018 0.00001
|
|
44 6 H 1S 0.01534 -0.02698 0.00758 0.01976 -0.00108
|
|
45 2S 0.00494 -0.01143 0.00651 0.00598 0.00013
|
|
46 3PX -0.00016 0.00009 -0.00110 -0.00065 0.00013
|
|
47 3PY -0.00083 0.00002 -0.00185 -0.00012 -0.00024
|
|
48 3PZ -0.00105 -0.00046 0.00054 -0.00083 -0.00016
|
|
11 12 13 14 15
|
|
11 6D+1 0.00019
|
|
12 6D-1 0.00012 0.00060
|
|
13 6D+2 -0.00006 0.00020 0.00139
|
|
14 6D-2 -0.00009 0.00003 -0.00033 0.00049
|
|
15 2 N 1S 0.00021 0.00014 0.00407 -0.00105 1.03598
|
|
16 2S -0.00046 -0.00010 -0.00818 0.00238 -0.07238
|
|
17 3S -0.00014 0.00264 -0.00751 0.00441 -0.08234
|
|
18 4PX 0.00002 -0.00291 0.00170 -0.00975 0.01354
|
|
19 4PY -0.00115 -0.00555 -0.01018 0.00195 0.00890
|
|
20 4PZ -0.00018 -0.01024 0.00082 -0.00261 0.01514
|
|
21 5PX -0.00028 -0.00378 0.00170 -0.00638 0.01845
|
|
22 5PY -0.00054 -0.00440 -0.00528 0.00006 0.00738
|
|
23 5PZ -0.00002 -0.00729 0.00080 -0.00322 0.01883
|
|
24 6D 0 0.00006 -0.00018 0.00041 0.00006 0.00085
|
|
25 6D+1 -0.00001 -0.00023 -0.00002 -0.00020 0.00065
|
|
26 6D-1 -0.00023 -0.00018 -0.00030 0.00008 0.00010
|
|
27 6D+2 0.00002 0.00030 0.00087 -0.00050 0.00122
|
|
28 6D-2 0.00020 -0.00008 -0.00050 -0.00001 0.00039
|
|
29 3 H 1S -0.00089 0.00389 0.00006 0.00153 0.00231
|
|
30 2S -0.00030 0.00183 -0.00014 0.00096 -0.00096
|
|
31 3PX 0.00028 0.00005 -0.00038 -0.00003 -0.00004
|
|
32 3PY 0.00011 0.00009 0.00031 -0.00011 -0.00001
|
|
33 3PZ -0.00006 -0.00029 -0.00008 0.00004 -0.00046
|
|
34 4 H 1S -0.00201 -0.00154 0.01025 -0.00287 0.00801
|
|
35 2S -0.00058 -0.00043 0.00348 -0.00113 0.00285
|
|
36 3PX -0.00005 0.00002 0.00081 -0.00021 0.00040
|
|
37 3PY 0.00013 0.00014 -0.00004 -0.00006 0.00015
|
|
38 3PZ -0.00028 -0.00001 0.00030 0.00007 0.00011
|
|
39 5 H 1S 0.00070 -0.00517 0.00020 0.00027 -0.03214
|
|
40 2S 0.00064 -0.00142 0.00087 -0.00009 0.00005
|
|
41 3PX -0.00001 -0.00035 0.00004 -0.00041 -0.00147
|
|
42 3PY -0.00007 -0.00044 -0.00034 0.00011 -0.00208
|
|
43 3PZ 0.00001 0.00027 0.00016 -0.00016 0.00660
|
|
44 6 H 1S -0.00041 0.00116 0.00116 -0.00653 -0.03332
|
|
45 2S -0.00016 0.00068 0.00167 -0.00213 -0.00033
|
|
46 3PX -0.00003 -0.00021 0.00020 0.00043 0.00682
|
|
47 3PY 0.00001 -0.00010 -0.00030 -0.00019 -0.00130
|
|
48 3PZ 0.00000 -0.00041 0.00002 -0.00036 -0.00132
|
|
16 17 18 19 20
|
|
16 2S 0.19047
|
|
17 3S 0.16767 0.17183
|
|
18 4PX -0.03035 -0.08656 0.25807
|
|
19 4PY -0.01923 -0.02816 0.02414 0.18886
|
|
20 4PZ -0.03584 -0.08941 0.05024 0.02562 0.26314
|
|
21 5PX -0.04388 -0.08457 0.16861 0.03263 0.07382
|
|
22 5PY -0.02009 -0.03400 0.03612 0.10846 0.04710
|
|
23 5PZ -0.04632 -0.08651 0.07284 0.03877 0.17614
|
|
24 6D 0 -0.00155 -0.00189 -0.00549 -0.00718 0.01032
|
|
25 6D+1 -0.00175 -0.00347 0.00558 0.00221 0.00480
|
|
26 6D-1 -0.00055 -0.00130 0.00360 0.00574 0.00021
|
|
27 6D+2 -0.00184 -0.00280 0.00899 -0.01232 -0.00150
|
|
28 6D-2 -0.00119 -0.00134 0.00038 0.00370 0.00359
|
|
29 3 H 1S -0.00749 0.00525 -0.01668 -0.03443 -0.02977
|
|
30 2S 0.00248 0.01086 -0.01435 -0.02077 -0.02282
|
|
31 3PX 0.00012 0.00070 -0.00098 0.00032 0.00045
|
|
32 3PY 0.00012 0.00053 -0.00067 -0.00403 -0.00155
|
|
33 3PZ 0.00144 0.00116 0.00012 0.00238 -0.00043
|
|
34 4 H 1S -0.01854 -0.03456 0.02792 -0.01808 0.01534
|
|
35 2S -0.00556 -0.01109 0.01442 -0.01491 0.00494
|
|
36 3PX -0.00109 -0.00178 -0.00052 -0.00155 0.00016
|
|
37 3PY -0.00043 -0.00020 0.00064 -0.00370 0.00083
|
|
38 3PZ -0.00033 -0.00058 0.00053 -0.00015 -0.00105
|
|
39 5 H 1S 0.06492 0.03078 -0.04414 -0.06125 0.16997
|
|
40 2S -0.00018 -0.00667 -0.01884 -0.01937 0.05759
|
|
41 3PX 0.00257 -0.00153 0.00993 -0.00095 0.00842
|
|
42 3PY 0.00391 0.00172 -0.00098 0.00250 0.00859
|
|
43 3PZ -0.01244 -0.00957 0.00565 0.00775 -0.00953
|
|
44 6 H 1S 0.06998 0.02924 0.17447 -0.04651 -0.04086
|
|
45 2S 0.00178 -0.00646 0.05201 -0.01646 -0.01563
|
|
46 3PX -0.01303 -0.00942 -0.01142 0.00647 0.00527
|
|
47 3PY 0.00246 0.00075 0.00677 0.00321 -0.00060
|
|
48 3PZ 0.00227 -0.00180 0.00864 -0.00076 0.01002
|
|
21 22 23 24 25
|
|
21 5PX 0.12017
|
|
22 5PY 0.03789 0.06778
|
|
23 5PZ 0.07700 0.04660 0.12823
|
|
24 6D 0 -0.00219 -0.00306 0.00507 0.00099
|
|
25 6D+1 0.00439 0.00213 0.00413 0.00000 0.00019
|
|
26 6D-1 0.00270 0.00316 0.00079 -0.00035 0.00012
|
|
27 6D+2 0.00474 -0.00623 -0.00073 0.00025 0.00006
|
|
28 6D-2 0.00067 0.00255 0.00270 0.00007 0.00009
|
|
29 3 H 1S -0.02049 -0.03002 -0.03088 -0.00048 -0.00070
|
|
30 2S -0.01504 -0.01668 -0.02130 0.00008 -0.00064
|
|
31 3PX -0.00085 0.00051 0.00033 0.00015 -0.00001
|
|
32 3PY -0.00074 -0.00211 -0.00107 0.00016 -0.00007
|
|
33 3PZ 0.00055 0.00187 0.00018 0.00001 -0.00001
|
|
34 4 H 1S 0.02698 -0.00758 0.01976 -0.00108 0.00041
|
|
35 2S 0.01143 -0.00651 0.00598 0.00013 0.00016
|
|
36 3PX 0.00009 -0.00110 0.00065 -0.00013 -0.00003
|
|
37 3PY 0.00002 -0.00185 0.00012 0.00024 0.00001
|
|
38 3PZ 0.00046 -0.00054 -0.00083 -0.00016 0.00000
|
|
39 5 H 1S -0.01328 -0.01840 0.08824 0.01140 0.00089
|
|
40 2S -0.00489 -0.00507 0.03207 0.00410 0.00030
|
|
41 3PX 0.00696 0.00101 0.00632 0.00014 0.00028
|
|
42 3PY 0.00045 0.00217 0.00498 0.00030 0.00011
|
|
43 3PZ 0.00381 0.00383 -0.00318 -0.00083 0.00006
|
|
44 6 H 1S 0.09096 -0.02037 -0.01184 -0.00547 0.00201
|
|
45 2S 0.02861 -0.00761 -0.00401 -0.00159 0.00058
|
|
46 3PX -0.00440 0.00365 0.00349 0.00040 -0.00005
|
|
47 3PY 0.00396 0.00213 0.00068 -0.00035 0.00013
|
|
48 3PZ 0.00644 0.00123 0.00719 0.00025 0.00028
|
|
26 27 28 29 30
|
|
26 6D-1 0.00060
|
|
27 6D+2 -0.00020 0.00139
|
|
28 6D-2 -0.00003 -0.00033 0.00049
|
|
29 3 H 1S 0.00517 0.00020 0.00027 0.19506
|
|
30 2S 0.00142 0.00087 -0.00009 0.05871 0.02099
|
|
31 3PX -0.00035 -0.00004 0.00041 -0.00560 -0.00121
|
|
32 3PY -0.00044 0.00034 -0.00011 -0.00752 -0.00190
|
|
33 3PZ -0.00027 0.00016 -0.00016 -0.01670 -0.00414
|
|
34 4 H 1S -0.00116 0.00116 -0.00653 -0.03039 -0.02424
|
|
35 2S -0.00068 0.00167 -0.00213 -0.01904 -0.00837
|
|
36 3PX -0.00021 -0.00020 -0.00043 0.00090 -0.00151
|
|
37 3PY -0.00010 0.00030 0.00019 0.00212 0.00114
|
|
38 3PZ 0.00041 0.00002 -0.00036 0.00702 0.00178
|
|
39 5 H 1S -0.00389 0.00006 0.00153 -0.02007 -0.00954
|
|
40 2S -0.00183 -0.00014 0.00096 -0.00954 -0.00466
|
|
41 3PX 0.00005 0.00038 0.00003 -0.00152 -0.00103
|
|
42 3PY 0.00009 -0.00031 0.00011 -0.00100 -0.00062
|
|
43 3PZ 0.00029 -0.00008 0.00004 -0.00035 -0.00027
|
|
44 6 H 1S 0.00154 0.01025 -0.00287 0.00136 0.00080
|
|
45 2S 0.00043 0.00348 -0.00113 0.00256 0.00064
|
|
46 3PX 0.00002 -0.00081 0.00021 -0.00053 -0.00051
|
|
47 3PY 0.00014 0.00004 0.00006 -0.00183 -0.00074
|
|
48 3PZ 0.00001 0.00030 0.00007 -0.00211 -0.00122
|
|
31 32 33 34 35
|
|
31 3PX 0.00068
|
|
32 3PY 0.00028 0.00048
|
|
33 3PZ 0.00045 0.00065 0.00178
|
|
34 4 H 1S -0.00741 0.00161 -0.00083 0.19240
|
|
35 2S -0.00170 0.00116 0.00114 0.05124 0.01583
|
|
36 3PX -0.00064 0.00002 -0.00063 0.01749 0.00398
|
|
37 3PY 0.00025 0.00002 -0.00013 -0.00558 -0.00128
|
|
38 3PZ -0.00067 -0.00034 -0.00054 0.00581 0.00121
|
|
39 5 H 1S 0.00152 0.00100 -0.00035 0.00136 0.00256
|
|
40 2S 0.00103 0.00062 -0.00027 0.00080 0.00064
|
|
41 3PX -0.00004 -0.00001 0.00001 0.00193 0.00089
|
|
42 3PY -0.00001 -0.00013 0.00006 -0.00080 -0.00034
|
|
43 3PZ -0.00001 -0.00006 0.00008 0.00033 -0.00011
|
|
44 6 H 1S -0.00193 0.00080 0.00033 0.02786 0.01562
|
|
45 2S -0.00089 0.00034 -0.00011 0.01562 0.00679
|
|
46 3PX 0.00004 -0.00011 0.00002 -0.00019 -0.00067
|
|
47 3PY 0.00006 -0.00003 0.00015 -0.00066 -0.00010
|
|
48 3PZ 0.00000 0.00000 0.00005 0.00153 0.00077
|
|
36 37 38 39 40
|
|
36 3PX 0.00192
|
|
37 3PY -0.00049 0.00030
|
|
38 3PZ 0.00051 -0.00021 0.00069
|
|
39 5 H 1S 0.00053 0.00183 -0.00211 0.19506
|
|
40 2S 0.00051 0.00074 -0.00122 0.05871 0.02099
|
|
41 3PX 0.00004 0.00006 0.00000 0.00560 0.00121
|
|
42 3PY -0.00011 -0.00003 0.00000 0.00752 0.00190
|
|
43 3PZ -0.00002 -0.00015 0.00005 -0.01670 -0.00414
|
|
44 6 H 1S 0.00019 0.00066 0.00153 -0.03039 -0.02424
|
|
45 2S 0.00067 0.00010 0.00077 -0.01904 -0.00837
|
|
46 3PX 0.00007 -0.00013 -0.00001 -0.00090 0.00151
|
|
47 3PY -0.00013 -0.00003 -0.00007 -0.00212 -0.00114
|
|
48 3PZ 0.00001 0.00007 -0.00005 0.00702 0.00178
|
|
41 42 43 44 45
|
|
41 3PX 0.00068
|
|
42 3PY 0.00028 0.00048
|
|
43 3PZ -0.00045 -0.00065 0.00178
|
|
44 6 H 1S 0.00741 -0.00161 -0.00083 0.19240
|
|
45 2S 0.00170 -0.00116 0.00114 0.05124 0.01583
|
|
46 3PX -0.00064 0.00002 0.00063 -0.01749 -0.00398
|
|
47 3PY 0.00025 0.00002 0.00013 0.00558 0.00128
|
|
48 3PZ 0.00067 0.00034 -0.00054 0.00581 0.00121
|
|
46 47 48
|
|
46 3PX 0.00192
|
|
47 3PY -0.00049 0.00030
|
|
48 3PZ -0.00051 0.00021 0.00069
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.07195
|
|
2 2S -0.03133 0.38093
|
|
3 3S -0.02993 0.26668 0.34366
|
|
4 4PX 0.00000 0.00000 0.00000 0.51613
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.37771
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.17609 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11326
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 N 1S 0.00000 -0.00002 0.00009 0.00000 -0.00036
|
|
16 2S -0.00002 0.00017 -0.00202 0.00000 0.01242
|
|
17 3S 0.00009 -0.00202 -0.00301 0.00000 0.01467
|
|
18 4PX 0.00000 0.00000 0.00000 -0.00056 0.00000
|
|
19 4PY -0.00036 0.01242 0.01467 0.00000 0.05492
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.00489 0.00000
|
|
22 5PY -0.00206 0.02352 0.02337 0.00000 0.04046
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00004 0.00072 0.00027 0.00000 0.00152
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00016 0.00268 0.00171 0.00000 0.00428
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00195 0.00000
|
|
29 3 H 1S -0.00328 0.04114 0.02979 0.00641 0.01474
|
|
30 2S 0.00001 -0.00014 -0.00929 0.00120 0.00205
|
|
31 3PX -0.00007 0.00050 -0.00022 0.00347 0.00009
|
|
32 3PY -0.00016 0.00125 0.00041 0.00010 0.00061
|
|
33 3PZ -0.00122 0.00976 0.00555 0.00139 0.00315
|
|
34 4 H 1S -0.00345 0.04472 0.02843 0.10725 0.00884
|
|
35 2S -0.00005 0.00146 -0.00901 0.01396 0.00137
|
|
36 3PX -0.00133 0.01065 0.00567 0.00752 0.00215
|
|
37 3PY -0.00008 0.00062 0.00014 0.00225 0.00100
|
|
38 3PZ -0.00006 0.00041 -0.00024 0.00203 0.00006
|
|
39 5 H 1S 0.00000 -0.00020 0.00090 -0.00008 -0.00128
|
|
40 2S -0.00004 0.00063 0.00622 -0.00028 -0.00320
|
|
41 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
42 3PY 0.00000 0.00000 -0.00009 0.00000 0.00017
|
|
43 3PZ 0.00000 -0.00002 -0.00010 0.00000 -0.00006
|
|
44 6 H 1S 0.00001 -0.00062 -0.00679 -0.00070 -0.00083
|
|
45 2S 0.00013 -0.00154 -0.00681 -0.00128 -0.00241
|
|
46 3PX 0.00000 -0.00002 -0.00018 0.00001 -0.00005
|
|
47 3PY 0.00000 0.00002 0.00004 0.00002 0.00019
|
|
48 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.52629
|
|
7 5PX 0.00000 0.24033
|
|
8 5PY 0.00000 0.00000 0.13557
|
|
9 5PZ 0.18394 0.00000 0.00000 0.25647
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00197
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 N 1S 0.00000 0.00000 -0.00206 0.00000 -0.00004
|
|
16 2S 0.00000 0.00000 0.02352 0.00000 0.00072
|
|
17 3S 0.00000 0.00000 0.02337 0.00000 0.00027
|
|
18 4PX 0.00000 -0.00489 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.04046 0.00000 0.00152
|
|
20 4PZ -0.00055 0.00000 0.00000 -0.00484 0.00000
|
|
21 5PX 0.00000 -0.01640 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.02626 0.00000 0.00021
|
|
23 5PZ -0.00484 0.00000 0.00000 -0.01559 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00021 0.00000 0.00006
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00205 0.00000 0.00000 0.00255 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00050 0.00000 0.00007
|
|
28 6D-2 0.00000 0.00223 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.10025 0.00359 0.00825 0.09699 0.00518
|
|
30 2S 0.01493 0.00099 0.00169 0.02624 0.00026
|
|
31 3PX 0.00206 0.00457 -0.00007 0.00111 0.00004
|
|
32 3PY 0.00349 -0.00003 0.00126 0.00144 0.00015
|
|
33 3PZ 0.00559 0.00067 0.00111 0.00003 0.00002
|
|
34 4 H 1S 0.00551 0.10363 0.00717 0.00296 0.00151
|
|
35 2S 0.00092 0.02421 0.00199 0.00074 0.00006
|
|
36 3PX 0.00124 0.00025 0.00086 0.00058 0.00004
|
|
37 3PY 0.00004 0.00093 0.00135 -0.00003 0.00001
|
|
38 3PZ 0.00364 0.00107 -0.00006 0.00480 -0.00008
|
|
39 5 H 1S -0.00056 -0.00100 -0.01176 -0.00614 0.00001
|
|
40 2S -0.00178 -0.00126 -0.01116 -0.00724 0.00000
|
|
41 3PX 0.00000 -0.00008 -0.00003 -0.00001 0.00000
|
|
42 3PY 0.00004 0.00004 0.00066 0.00023 0.00000
|
|
43 3PZ 0.00000 -0.00001 -0.00040 0.00000 0.00000
|
|
44 6 H 1S -0.00008 -0.00631 -0.00323 -0.00101 0.00005
|
|
45 2S -0.00010 -0.00429 -0.00446 -0.00049 -0.00001
|
|
46 3PX 0.00000 0.00000 -0.00027 -0.00002 0.00000
|
|
47 3PY 0.00001 0.00001 0.00059 0.00001 0.00001
|
|
48 3PZ -0.00001 -0.00001 -0.00003 -0.00010 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00038
|
|
12 6D-1 0.00000 0.00119
|
|
13 6D+2 0.00000 0.00000 0.00279
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00097
|
|
15 2 N 1S 0.00000 0.00000 -0.00016 0.00000 2.07195
|
|
16 2S 0.00000 0.00000 0.00268 0.00000 -0.03133
|
|
17 3S 0.00000 0.00000 0.00171 0.00000 -0.02993
|
|
18 4PX 0.00000 0.00000 0.00000 0.00195 0.00000
|
|
19 4PY 0.00000 0.00000 0.00428 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00205 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00223 0.00000
|
|
22 5PY 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00255 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00020 0.00141 0.00000 0.00014 0.00000
|
|
30 2S -0.00001 0.00009 0.00000 0.00001 -0.00004
|
|
31 3PX 0.00017 -0.00001 -0.00007 -0.00001 0.00000
|
|
32 3PY -0.00002 0.00004 -0.00008 -0.00001 0.00000
|
|
33 3PZ 0.00001 0.00011 -0.00001 -0.00001 0.00000
|
|
34 4 H 1S -0.00042 0.00010 0.00443 0.00085 0.00001
|
|
35 2S -0.00002 0.00000 0.00021 0.00005 0.00013
|
|
36 3PX -0.00001 0.00000 0.00007 0.00007 0.00000
|
|
37 3PY -0.00002 -0.00002 0.00002 0.00004 0.00000
|
|
38 3PZ 0.00018 0.00000 0.00006 -0.00001 0.00000
|
|
39 5 H 1S 0.00000 0.00026 -0.00001 0.00000 -0.00328
|
|
40 2S -0.00001 0.00011 -0.00006 0.00000 0.00001
|
|
41 3PX 0.00000 0.00000 0.00000 0.00001 -0.00007
|
|
42 3PY 0.00000 0.00003 0.00002 0.00000 -0.00016
|
|
43 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00122
|
|
44 6 H 1S 0.00000 0.00002 -0.00005 0.00042 -0.00345
|
|
45 2S 0.00000 0.00001 -0.00009 0.00017 -0.00005
|
|
46 3PX 0.00000 0.00000 0.00001 0.00002 -0.00133
|
|
47 3PY 0.00000 0.00000 0.00001 0.00002 -0.00008
|
|
48 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00006
|
|
16 17 18 19 20
|
|
16 2S 0.38093
|
|
17 3S 0.26668 0.34366
|
|
18 4PX 0.00000 0.00000 0.51613
|
|
19 4PY 0.00000 0.00000 0.00000 0.37771
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52629
|
|
21 5PX 0.00000 0.00000 0.17609 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.11326 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18394
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00020 0.00090 -0.00008 -0.00128 -0.00056
|
|
30 2S 0.00063 0.00622 -0.00028 -0.00320 -0.00178
|
|
31 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 -0.00009 0.00000 0.00017 0.00004
|
|
33 3PZ -0.00002 -0.00010 0.00000 -0.00006 0.00000
|
|
34 4 H 1S -0.00062 -0.00679 -0.00070 -0.00083 -0.00008
|
|
35 2S -0.00154 -0.00681 -0.00128 -0.00241 -0.00010
|
|
36 3PX -0.00002 -0.00018 0.00001 -0.00005 0.00000
|
|
37 3PY 0.00002 0.00004 0.00002 0.00019 0.00001
|
|
38 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
39 5 H 1S 0.04114 0.02979 0.00641 0.01474 0.10025
|
|
40 2S -0.00014 -0.00929 0.00120 0.00205 0.01493
|
|
41 3PX 0.00050 -0.00022 0.00347 0.00009 0.00206
|
|
42 3PY 0.00125 0.00041 0.00010 0.00061 0.00349
|
|
43 3PZ 0.00976 0.00555 0.00139 0.00315 0.00559
|
|
44 6 H 1S 0.04472 0.02843 0.10725 0.00884 0.00551
|
|
45 2S 0.00146 -0.00901 0.01396 0.00137 0.00092
|
|
46 3PX 0.01065 0.00567 0.00752 0.00215 0.00124
|
|
47 3PY 0.00062 0.00014 0.00225 0.00100 0.00004
|
|
48 3PZ 0.00041 -0.00024 0.00203 0.00006 0.00364
|
|
21 22 23 24 25
|
|
21 5PX 0.24033
|
|
22 5PY 0.00000 0.13557
|
|
23 5PZ 0.00000 0.00000 0.25647
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00197
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00100 -0.01176 -0.00614 0.00001 0.00000
|
|
30 2S -0.00126 -0.01116 -0.00724 0.00000 -0.00001
|
|
31 3PX -0.00008 -0.00003 -0.00001 0.00000 0.00000
|
|
32 3PY 0.00004 0.00066 0.00023 0.00000 0.00000
|
|
33 3PZ -0.00001 -0.00040 0.00000 0.00000 0.00000
|
|
34 4 H 1S -0.00631 -0.00323 -0.00101 0.00005 0.00000
|
|
35 2S -0.00429 -0.00446 -0.00049 -0.00001 0.00000
|
|
36 3PX 0.00000 -0.00027 -0.00002 0.00000 0.00000
|
|
37 3PY 0.00001 0.00059 0.00001 0.00001 0.00000
|
|
38 3PZ -0.00001 -0.00003 -0.00010 0.00000 0.00000
|
|
39 5 H 1S 0.00359 0.00825 0.09699 0.00518 -0.00020
|
|
40 2S 0.00099 0.00169 0.02624 0.00026 -0.00001
|
|
41 3PX 0.00457 -0.00007 0.00111 0.00004 0.00017
|
|
42 3PY -0.00003 0.00126 0.00144 0.00015 -0.00002
|
|
43 3PZ 0.00067 0.00111 0.00003 0.00002 0.00001
|
|
44 6 H 1S 0.10363 0.00717 0.00296 0.00151 -0.00042
|
|
45 2S 0.02421 0.00199 0.00074 0.00006 -0.00002
|
|
46 3PX 0.00025 0.00086 0.00058 0.00004 -0.00001
|
|
47 3PY 0.00093 0.00135 -0.00003 0.00001 -0.00002
|
|
48 3PZ 0.00107 -0.00006 0.00480 -0.00008 0.00018
|
|
26 27 28 29 30
|
|
26 6D-1 0.00119
|
|
27 6D+2 0.00000 0.00279
|
|
28 6D-2 0.00000 0.00000 0.00097
|
|
29 3 H 1S 0.00026 -0.00001 0.00000 0.39012
|
|
30 2S 0.00011 -0.00006 0.00000 0.08042 0.04198
|
|
31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
32 3PY 0.00003 0.00002 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00002 -0.00005 0.00042 -0.00539 -0.01311
|
|
35 2S 0.00001 -0.00009 0.00017 -0.01030 -0.00938
|
|
36 3PX 0.00000 0.00001 0.00002 0.00015 -0.00036
|
|
37 3PY 0.00000 0.00001 0.00002 0.00003 0.00002
|
|
38 3PZ 0.00001 0.00000 0.00000 0.00114 0.00040
|
|
39 5 H 1S 0.00141 0.00000 0.00014 -0.00052 -0.00229
|
|
40 2S 0.00009 0.00000 0.00001 -0.00229 -0.00314
|
|
41 3PX -0.00001 -0.00007 -0.00001 -0.00001 -0.00004
|
|
42 3PY 0.00004 -0.00008 -0.00001 -0.00003 -0.00012
|
|
43 3PZ 0.00011 -0.00001 -0.00001 0.00000 0.00000
|
|
44 6 H 1S 0.00010 0.00443 0.00085 0.00001 0.00012
|
|
45 2S 0.00000 0.00021 0.00005 0.00040 0.00033
|
|
46 3PX 0.00000 0.00007 0.00007 0.00000 0.00002
|
|
47 3PY -0.00002 0.00002 0.00004 -0.00002 -0.00008
|
|
48 3PZ 0.00000 0.00006 -0.00001 -0.00001 -0.00007
|
|
31 32 33 34 35
|
|
31 3PX 0.00137
|
|
32 3PY 0.00000 0.00095
|
|
33 3PZ 0.00000 0.00000 0.00355
|
|
34 4 H 1S 0.00126 -0.00002 0.00014 0.38481
|
|
35 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167
|
|
36 3PX 0.00011 0.00000 0.00014 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000
|
|
39 5 H 1S -0.00001 -0.00003 0.00000 0.00001 0.00040
|
|
40 2S -0.00004 -0.00012 0.00000 0.00012 0.00033
|
|
41 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00003
|
|
42 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00004
|
|
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
44 6 H 1S -0.00001 -0.00001 0.00000 0.00008 0.00147
|
|
45 2S -0.00003 -0.00004 0.00001 0.00147 0.00254
|
|
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 3PX 0.00383
|
|
37 3PY 0.00000 0.00060
|
|
38 3PZ 0.00000 0.00000 0.00137
|
|
39 5 H 1S 0.00000 -0.00002 -0.00001 0.39012
|
|
40 2S 0.00002 -0.00008 -0.00007 0.08042 0.04198
|
|
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6 H 1S 0.00000 0.00000 0.00000 -0.00539 -0.01311
|
|
45 2S 0.00004 -0.00001 0.00000 -0.01030 -0.00938
|
|
46 3PX 0.00000 0.00000 0.00000 0.00015 -0.00036
|
|
47 3PY 0.00000 0.00000 0.00000 0.00003 0.00002
|
|
48 3PZ 0.00000 0.00000 0.00000 0.00114 0.00040
|
|
41 42 43 44 45
|
|
41 3PX 0.00137
|
|
42 3PY 0.00000 0.00095
|
|
43 3PZ 0.00000 0.00000 0.00355
|
|
44 6 H 1S 0.00126 -0.00002 0.00014 0.38481
|
|
45 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167
|
|
46 3PX 0.00011 0.00000 0.00014 0.00000 0.00000
|
|
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000
|
|
46 47 48
|
|
46 3PX 0.00383
|
|
47 3PY 0.00000 0.00060
|
|
48 3PZ 0.00000 0.00000 0.00137
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.99856 0.99928 0.99928 0.00000
|
|
2 2S 0.76236 0.38118 0.38118 0.00000
|
|
3 3S 0.65991 0.32996 0.32996 0.00000
|
|
4 4PX 0.83199 0.41599 0.41599 0.00000
|
|
5 4PY 0.64548 0.32274 0.32274 0.00000
|
|
6 4PZ 0.84209 0.42104 0.42104 0.00000
|
|
7 5PX 0.52430 0.26215 0.26215 0.00000
|
|
8 5PY 0.35455 0.17727 0.17727 0.00000
|
|
9 5PZ 0.54262 0.27131 0.27131 0.00000
|
|
10 6D 0 0.01206 0.00603 0.00603 0.00000
|
|
11 6D+1 0.00005 0.00002 0.00002 0.00000
|
|
12 6D-1 0.00805 0.00403 0.00403 0.00000
|
|
13 6D+2 0.01669 0.00835 0.00835 0.00000
|
|
14 6D-2 0.00692 0.00346 0.00346 0.00000
|
|
15 2 N 1S 1.99856 0.99928 0.99928 0.00000
|
|
16 2S 0.76236 0.38118 0.38118 0.00000
|
|
17 3S 0.65991 0.32996 0.32996 0.00000
|
|
18 4PX 0.83199 0.41599 0.41599 0.00000
|
|
19 4PY 0.64548 0.32274 0.32274 0.00000
|
|
20 4PZ 0.84209 0.42104 0.42104 0.00000
|
|
21 5PX 0.52430 0.26215 0.26215 0.00000
|
|
22 5PY 0.35455 0.17727 0.17727 0.00000
|
|
23 5PZ 0.54262 0.27131 0.27131 0.00000
|
|
24 6D 0 0.01206 0.00603 0.00603 0.00000
|
|
25 6D+1 0.00005 0.00002 0.00002 0.00000
|
|
26 6D-1 0.00805 0.00403 0.00403 0.00000
|
|
27 6D+2 0.01669 0.00835 0.00835 0.00000
|
|
28 6D-2 0.00692 0.00346 0.00346 0.00000
|
|
29 3 H 1S 0.73826 0.36913 0.36913 0.00000
|
|
30 2S 0.11466 0.05733 0.05733 0.00000
|
|
31 3PX 0.01463 0.00731 0.00731 0.00000
|
|
32 3PY 0.01030 0.00515 0.00515 0.00000
|
|
33 3PZ 0.02924 0.01462 0.01462 0.00000
|
|
34 4 H 1S 0.73193 0.36596 0.36596 0.00000
|
|
35 2S 0.10173 0.05087 0.05087 0.00000
|
|
36 3PX 0.03118 0.01559 0.01559 0.00000
|
|
37 3PY 0.00771 0.00385 0.00385 0.00000
|
|
38 3PZ 0.01472 0.00736 0.00736 0.00000
|
|
39 5 H 1S 0.73826 0.36913 0.36913 0.00000
|
|
40 2S 0.11466 0.05733 0.05733 0.00000
|
|
41 3PX 0.01463 0.00731 0.00731 0.00000
|
|
42 3PY 0.01030 0.00515 0.00515 0.00000
|
|
43 3PZ 0.02924 0.01462 0.01462 0.00000
|
|
44 6 H 1S 0.73193 0.36596 0.36596 0.00000
|
|
45 2S 0.10173 0.05087 0.05087 0.00000
|
|
46 3PX 0.03118 0.01559 0.01559 0.00000
|
|
47 3PY 0.00771 0.00385 0.00385 0.00000
|
|
48 3PZ 0.01472 0.00736 0.00736 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 N 6.213771 0.287548 0.388645 0.393216 -0.037527 -0.040019
|
|
2 N 0.287548 6.213771 -0.037527 -0.040019 0.388645 0.393216
|
|
3 H 0.388645 -0.037527 0.598804 -0.034815 -0.008636 0.000626
|
|
4 H 0.393216 -0.040019 -0.034815 0.562642 0.000626 0.005620
|
|
5 H -0.037527 0.388645 -0.008636 0.000626 0.598804 -0.034815
|
|
6 H -0.040019 0.393216 0.000626 0.005620 -0.034815 0.562642
|
|
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 -0.205634 0.000000
|
|
2 N -0.205634 0.000000
|
|
3 H 0.092903 0.000000
|
|
4 H 0.112730 0.000000
|
|
5 H 0.092903 0.000000
|
|
6 H 0.112730 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>= 82.1460
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.1320 Tot= 2.1320
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.8902 YY= -12.7301 ZZ= -12.6853
|
|
XY= -2.6151 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.5450 YY= -0.2949 ZZ= -0.2501
|
|
XY= -2.6151 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9124 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1737 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 3.3818 XYZ= 1.9660
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -15.3269 YYYY= -59.8046 ZZZZ= -16.4361 XXXY= -0.9111
|
|
XXXZ= 0.0000 YYYX= -1.1122 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -11.6686 XXZZ= -5.7211 YYZZ= -12.1951
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7402
|
|
N-N= 4.147300574520D+01 E-N=-3.441321377049D+02 KE= 1.110180705472D+02
|
|
Symmetry A KE= 5.705632286251D+01
|
|
Symmetry B KE= 5.396174768467D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.565560 22.124939
|
|
2 O -15.565117 22.128130
|
|
3 O -1.245073 1.852298
|
|
4 O -1.001398 1.851344
|
|
5 O -0.664187 1.311426
|
|
6 O -0.656251 1.288992
|
|
7 O -0.593025 1.541015
|
|
8 O -0.407438 1.712408
|
|
9 O -0.403975 1.698484
|
|
10 V 0.184295 0.694456
|
|
11 V 0.216814 0.812358
|
|
12 V 0.261394 0.687386
|
|
13 V 0.270878 0.692166
|
|
14 V 0.446463 2.070049
|
|
15 V 0.757547 1.671889
|
|
16 V 0.768401 1.836978
|
|
17 V 0.840326 1.907750
|
|
18 V 0.859136 2.402826
|
|
19 V 0.939230 2.352200
|
|
20 V 1.013899 2.588718
|
|
21 V 1.037284 2.483909
|
|
22 V 1.066307 2.646072
|
|
23 V 1.100733 2.822311
|
|
24 V 1.122240 2.516133
|
|
25 V 1.330273 2.027609
|
|
26 V 1.331194 1.911079
|
|
27 V 1.375286 2.330676
|
|
28 V 1.475340 2.308175
|
|
29 V 1.728249 2.279012
|
|
30 V 1.740654 2.258116
|
|
31 V 1.873300 2.468222
|
|
32 V 1.938551 2.376855
|
|
33 V 2.011887 2.697057
|
|
34 V 2.155741 2.738388
|
|
35 V 2.206781 3.115221
|
|
36 V 2.262308 3.276985
|
|
37 V 2.303661 3.477868
|
|
38 V 2.355173 3.606613
|
|
39 V 2.425655 3.506399
|
|
40 V 2.570169 3.517681
|
|
41 V 2.691567 3.728628
|
|
42 V 2.792965 3.896032
|
|
43 V 2.977818 3.940340
|
|
44 V 3.046674 4.061748
|
|
45 V 3.097261 4.613229
|
|
46 V 3.278956 4.762355
|
|
47 V 3.297387 4.771813
|
|
48 V 3.449875 4.986585
|
|
Total kinetic energy from orbitals= 1.110180705472D+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 Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4N2\LOOS\26-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1
|
|
.01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213,
|
|
1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.79
|
|
854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.18
|
|
60522\MP2=-111.5366477\MP3=-111.5572412\PUHF=-111.1860522\PMP2-0=-111.
|
|
5366477\MP4SDQ=-111.5611044\CCSD=-111.5616989\CCSD(T)=-111.5705024\RMS
|
|
D=1.465e-09\PG=C02 [X(H4N2)]\\@
|
|
|
|
|
|
IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS
|
|
AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL
|
|
CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES.
|
|
|
|
-- C. A. COULSON, 1951
|
|
Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds.
|
|
File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 00:01:44 2019.
|