3502 lines
224 KiB
Plaintext
3502 lines
224 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH.inp
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Output=NH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130686.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130687.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 1.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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N
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H 1 RNH
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Variables:
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RNH 1.04473
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 14 1
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AtmWgt= 14.0030740 1.0078250
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NucSpn= 2 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000
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NMagM= 0.4037610 2.7928460
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AtZNuc= 7.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.044733
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---------------------------------------------------------------------
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Stoichiometry HN(3)
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Framework group C*V[C*(HN)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.130592
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2 1 0 0.000000 0.000000 -0.914141
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
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Leave Link 202 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 41 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.246782359255
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0.5760000000D-01 0.1000000000D+01
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Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.246782359255
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.246782359255
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.246782359255
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.246782359255
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0.4910000000D-01 0.1000000000D+01
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Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.246782359255
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.246782359255
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.246782359255
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0.1510000000D+00 0.1000000000D+01
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Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.246782359255
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0.1093000000D+01 0.1000000000D+01
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Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.246782359255
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0.3640000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.727476514787
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.727476514787
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.727476514787
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.727476514787
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.727476514787
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.727476514787
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.727476514787
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.727476514787
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.727476514787
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0.2470000000D+00 0.1000000000D+01
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There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 30 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 16 symmetry adapted basis functions of B1 symmetry.
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There are 16 symmetry adapted basis functions of B2 symmetry.
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69 basis functions, 99 primitive gaussians, 80 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 3.5456343097 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 69 RedAO= T EigKep= 9.67D-04 NBF= 30 7 16 16
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NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
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Leave Link 302 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 3.8
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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 Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -54.8604176140433
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
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(DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
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(SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
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(PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
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(DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
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(SG) (SG)
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The electronic state of the initial guess is 3-SG.
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Leave Link 401 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 5.0
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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=4925458.
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IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
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LenX= 13420219505 LenY= 13420212664
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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= 2415 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= -54.9585313387698
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DIIS: error= 3.86D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -54.9585313387698 IErMin= 1 ErrMin= 3.86D-02
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ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-02 BMatP= 7.24D-02
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IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.186 Goal= None Shift= 0.000
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GapD= 0.186 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=1.90D-03 MaxDP=4.38D-02 OVMax= 6.71D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -54.9651291359160 Delta-E= -0.006597797146 Rises=F Damp=T
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DIIS: error= 2.07D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -54.9651291359160 IErMin= 2 ErrMin= 2.07D-02
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ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 7.24D-02
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IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01
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Coeff-Com: -0.962D+00 0.196D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.763D+00 0.176D+01
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Gap= 0.141 Goal= None Shift= 0.000
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RMSDP=1.95D-03 MaxDP=5.46D-02 DE=-6.60D-03 OVMax= 1.16D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -54.9645392786189 Delta-E= 0.000589857297 Rises=F Damp=F
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DIIS: error= 1.37D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -54.9651291359160 IErMin= 3 ErrMin= 1.37D-02
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ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 1.97D-02
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IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
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Coeff-Com: -0.622D+00 0.119D+01 0.431D+00
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Coeff-En: 0.000D+00 0.525D+00 0.475D+00
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Coeff: -0.537D+00 0.110D+01 0.437D+00
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Gap= 0.155 Goal= None Shift= 0.000
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RMSDP=1.37D-03 MaxDP=4.33D-02 DE= 5.90D-04 OVMax= 7.53D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -54.9737443450190 Delta-E= -0.009205066400 Rises=F Damp=F
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DIIS: error= 3.11D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -54.9737443450190 IErMin= 4 ErrMin= 3.11D-03
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ErrMax= 3.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 5.52D-03
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IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02
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Coeff-Com: -0.322D+00 0.597D+00 0.878D-01 0.637D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.312D+00 0.579D+00 0.851D-01 0.648D+00
|
|
Gap= 0.151 Goal= None Shift= 0.000
|
|
RMSDP=2.02D-04 MaxDP=3.96D-03 DE=-9.21D-03 OVMax= 1.00D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -54.9741939952829 Delta-E= -0.000449650264 Rises=F Damp=F
|
|
DIIS: error= 2.05D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -54.9741939952829 IErMin= 5 ErrMin= 2.05D-03
|
|
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 3.64D-04
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02
|
|
Coeff-Com: 0.367D-01-0.679D-01-0.125D+00-0.672D+00 0.183D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.360D-01-0.666D-01-0.122D+00-0.658D+00 0.181D+01
|
|
Gap= 0.148 Goal= None Shift= 0.000
|
|
RMSDP=2.77D-04 MaxDP=8.26D-03 DE=-4.50D-04 OVMax= 1.81D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -54.9744435788464 Delta-E= -0.000249583564 Rises=F Damp=F
|
|
DIIS: error= 2.82D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -54.9744435788464 IErMin= 6 ErrMin= 2.82D-04
|
|
ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 1.19D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
|
|
Coeff-Com: 0.460D-01-0.858D-01 0.115D-01 0.108D-01-0.114D+00 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.459D-01-0.856D-01 0.115D-01 0.108D-01-0.114D+00 0.113D+01
|
|
Gap= 0.149 Goal= None Shift= 0.000
|
|
RMSDP=4.37D-05 MaxDP=9.45D-04 DE=-2.50D-04 OVMax= 1.12D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -54.9744470480341 Delta-E= -0.000003469188 Rises=F Damp=F
|
|
DIIS: error= 2.75D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -54.9744470480341 IErMin= 7 ErrMin= 2.75D-04
|
|
ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.74D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03
|
|
Coeff-Com: 0.138D-01-0.260D-01 0.219D-02 0.272D-01 0.148D-01 0.310D-01
|
|
Coeff-Com: 0.937D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.138D-01-0.259D-01 0.218D-02 0.271D-01 0.148D-01 0.309D-01
|
|
Coeff: 0.937D+00
|
|
Gap= 0.149 Goal= None Shift= 0.000
|
|
RMSDP=2.83D-05 MaxDP=6.09D-04 DE=-3.47D-06 OVMax= 1.45D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -54.9744508883654 Delta-E= -0.000003840331 Rises=F Damp=F
|
|
DIIS: error= 7.71D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -54.9744508883654 IErMin= 8 ErrMin= 7.71D-05
|
|
ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.37D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.293D-02-0.560D-02-0.790D-03 0.930D-02 0.274D-01-0.110D+00
|
|
Coeff-Com: 0.231D+00 0.846D+00
|
|
Coeff: 0.293D-02-0.560D-02-0.790D-03 0.930D-02 0.274D-01-0.110D+00
|
|
Coeff: 0.231D+00 0.846D+00
|
|
Gap= 0.149 Goal= None Shift= 0.000
|
|
RMSDP=1.06D-05 MaxDP=3.30D-04 DE=-3.84D-06 OVMax= 5.36D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -54.9744513002659 Delta-E= -0.000000411900 Rises=F Damp=F
|
|
DIIS: error= 1.82D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -54.9744513002659 IErMin= 9 ErrMin= 1.82D-05
|
|
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 2.31D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.786D-04 0.150D-03-0.250D-03-0.223D-02 0.274D-02 0.329D-02
|
|
Coeff-Com: -0.785D-01-0.619D-01 0.114D+01
|
|
Coeff: -0.786D-04 0.150D-03-0.250D-03-0.223D-02 0.274D-02 0.329D-02
|
|
Coeff: -0.785D-01-0.619D-01 0.114D+01
|
|
Gap= 0.149 Goal= None Shift= 0.000
|
|
RMSDP=2.00D-06 MaxDP=5.46D-05 DE=-4.12D-07 OVMax= 1.36D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -54.9744513181691 Delta-E= -0.000000017903 Rises=F Damp=F
|
|
DIIS: error= 4.43D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -54.9744513181691 IErMin=10 ErrMin= 4.43D-07
|
|
ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 9.70D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.173D-04 0.348D-04 0.516D-04-0.901D-04-0.160D-02 0.571D-02
|
|
Coeff-Com: -0.340D-02-0.381D-01-0.187D-01 0.106D+01
|
|
Coeff: -0.173D-04 0.348D-04 0.516D-04-0.901D-04-0.160D-02 0.571D-02
|
|
Coeff: -0.340D-02-0.381D-01-0.187D-01 0.106D+01
|
|
Gap= 0.149 Goal= None Shift= 0.000
|
|
RMSDP=5.98D-08 MaxDP=1.17D-06 DE=-1.79D-08 OVMax= 2.42D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -54.9744513181863 Delta-E= -0.000000000017 Rises=F Damp=F
|
|
DIIS: error= 1.09D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -54.9744513181863 IErMin=11 ErrMin= 1.09D-07
|
|
ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.16D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.118D-05-0.225D-05-0.112D-04-0.299D-04 0.186D-03-0.601D-03
|
|
Coeff-Com: 0.130D-02 0.526D-02-0.199D-01-0.116D+00 0.113D+01
|
|
Coeff: 0.118D-05-0.225D-05-0.112D-04-0.299D-04 0.186D-03-0.601D-03
|
|
Coeff: 0.130D-02 0.526D-02-0.199D-01-0.116D+00 0.113D+01
|
|
Gap= 0.149 Goal= None Shift= 0.000
|
|
RMSDP=2.44D-08 MaxDP=6.69D-07 DE=-1.72D-11 OVMax= 1.22D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -54.9744513181878 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.93D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -54.9744513181878 IErMin=12 ErrMin= 1.93D-08
|
|
ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 7.19D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.254D-06-0.604D-06 0.160D-05 0.113D-04 0.899D-05-0.528D-04
|
|
Coeff-Com: -0.107D-04 0.134D-03 0.260D-02-0.112D-01-0.137D+00 0.115D+01
|
|
Coeff: 0.254D-06-0.604D-06 0.160D-05 0.113D-04 0.899D-05-0.528D-04
|
|
Coeff: -0.107D-04 0.134D-03 0.260D-02-0.112D-01-0.137D+00 0.115D+01
|
|
Gap= 0.149 Goal= None Shift= 0.000
|
|
RMSDP=3.44D-09 MaxDP=9.25D-08 DE=-1.49D-12 OVMax= 1.55D-07
|
|
|
|
SCF Done: E(ROHF) = -54.9744513182 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.34D-08 -V/T= 2.0012
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.490758277112D+01 PE=-1.364644233232D+02 EE= 2.303675492425D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 15.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.71D-04
|
|
Largest core mixing into a valence orbital is 2.23D-05
|
|
Largest valence mixing into a core orbital is 2.28D-04
|
|
Largest core mixing into a valence orbital is 6.20D-05
|
|
Range of M.O.s used for correlation: 2 69
|
|
NBasis= 69 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
|
NROrb= 68 NOA= 4 NOB= 2 NVA= 64 NVB= 66
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12585015D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.12677443D+02
|
|
|
|
Singles contribution to E2= -0.4702182364D-02
|
|
Leave Link 801 at Fri Apr 5 08:27:11 2019, MaxMem= 13421772800 cpu: 6.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421461772
|
|
LASXX= 152996 LTotXX= 152996 LenRXX= 152996
|
|
LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280
|
|
NonZer= 931872 LenScr= 1966080 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3000356
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 2 LenV= 13421461772
|
|
LASXX= 79921 LTotXX= 79921 LenRXX= 440640
|
|
LTotAB= 75258 MaxLAS= 440640 LenRXY= 75258
|
|
NonZer= 465936 LenScr= 1310720 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1826618
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.8119474090D-02 E2= -0.2970326317D-01
|
|
alpha-beta T2 = 0.2978087703D-01 E2= -0.1099159138D+00
|
|
beta-beta T2 = 0.1046683165D-02 E2= -0.3612756484D-02
|
|
ANorm= 0.1020557759D+01
|
|
E2 = -0.1479341158D+00 EUMP2 = -0.55122385434004D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.54974451318D+02 E(PMP2)= -0.55122385434D+02
|
|
Leave Link 804 at Fri Apr 5 08:27:12 2019, MaxMem= 13421772800 cpu: 16.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973.
|
|
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= 2415 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= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
MP4(R+Q)= 0.19497453D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.9245739D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1450481787
|
|
E3= -0.16594344D-01 EROMP3= -0.55138979778D+02
|
|
E4(SDQ)= -0.13970349D-02 ROMP4(SDQ)= -0.55140376813D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.14498723 E(Corr)= -55.119438553
|
|
NORM(A)= 0.10195258D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.1311344D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1479334799
|
|
DE(Corr)= -0.16123685 E(CORR)= -55.135688163 Delta=-1.62D-02
|
|
NORM(A)= 0.10204760D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 9.8816887D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1550603872
|
|
DE(Corr)= -0.16185430 E(CORR)= -55.136305614 Delta=-6.17D-04
|
|
NORM(A)= 0.10232581D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.1451456D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1714442432
|
|
DE(Corr)= -0.16350771 E(CORR)= -55.137959026 Delta=-1.65D-03
|
|
NORM(A)= 0.10314377D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.8390886D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1664789089
|
|
DE(Corr)= -0.16739662 E(CORR)= -55.141847943 Delta=-3.89D-03
|
|
NORM(A)= 0.10288172D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.2470832D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1662155910
|
|
DE(Corr)= -0.16626667 E(CORR)= -55.140717989 Delta= 1.13D-03
|
|
NORM(A)= 0.10287007D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.4101960D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1662224585
|
|
DE(Corr)= -0.16621395 E(CORR)= -55.140665271 Delta= 5.27D-05
|
|
NORM(A)= 0.10287072D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.2274466D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1662136083
|
|
DE(Corr)= -0.16621725 E(CORR)= -55.140668567 Delta=-3.30D-06
|
|
NORM(A)= 0.10286987D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 9.1311396D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1662141273
|
|
DE(Corr)= -0.16621390 E(CORR)= -55.140665220 Delta= 3.35D-06
|
|
NORM(A)= 0.10286988D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 4.4437804D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1662140343
|
|
DE(Corr)= -0.16621412 E(CORR)= -55.140665436 Delta=-2.16D-07
|
|
NORM(A)= 0.10286990D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.7055161D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1662144632
|
|
DE(Corr)= -0.16621421 E(CORR)= -55.140665532 Delta=-9.54D-08
|
|
NORM(A)= 0.10286996D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 5.9692569D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1662144565
|
|
DE(Corr)= -0.16621444 E(CORR)= -55.140665760 Delta=-2.28D-07
|
|
NORM(A)= 0.10286996D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.7228010D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1662144419
|
|
DE(Corr)= -0.16621444 E(CORR)= -55.140665761 Delta=-1.32D-09
|
|
NORM(A)= 0.10286996D+01
|
|
CI/CC converged in 13 iterations to DelEn=-1.32D-09 Conv= 1.00D-07 ErrA1= 2.72D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.82D-02
|
|
Time for triples= 1985.88 seconds.
|
|
T4(CCSD)= -0.43882041D-02
|
|
T5(CCSD)= 0.30775357D-04
|
|
CCSD(T)= -0.55145023190D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 08:28:46 2019, MaxMem= 13421772800 cpu: 2179.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
|
|
(SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
|
|
(PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
|
|
(DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
|
|
(SG) (SG)
|
|
The electronic state is 3-SG.
|
|
Alpha occ. eigenvalues -- -15.64116 -1.15734 -0.58769 -0.53786 -0.53786
|
|
Alpha virt. eigenvalues -- 0.02942 0.12650 0.12650 0.12670 0.16045
|
|
Alpha virt. eigenvalues -- 0.23630 0.26242 0.26242 0.41355 0.44935
|
|
Alpha virt. eigenvalues -- 0.44935 0.49972 0.55413 0.55413 0.74804
|
|
Alpha virt. eigenvalues -- 0.74804 0.75955 0.79827 0.91034 0.91034
|
|
Alpha virt. eigenvalues -- 0.94492 0.94492 0.99066 1.31559 1.31853
|
|
Alpha virt. eigenvalues -- 1.31853 1.48342 1.48342 1.50766 1.50766
|
|
Alpha virt. eigenvalues -- 1.67639 1.70381 1.70381 1.75342 1.75342
|
|
Alpha virt. eigenvalues -- 2.09717 2.17279 2.18746 2.18746 3.20003
|
|
Alpha virt. eigenvalues -- 3.42509 3.42509 3.89192 3.89192 3.97964
|
|
Alpha virt. eigenvalues -- 4.06018 4.06018 4.53315 4.69197 4.69197
|
|
Alpha virt. eigenvalues -- 4.84069 4.84069 4.91723 5.00621 5.00621
|
|
Alpha virt. eigenvalues -- 5.09148 5.09148 5.27299 5.27299 5.90460
|
|
Alpha virt. eigenvalues -- 5.90460 6.01284 6.27458 11.60726
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.64116 -1.15734 -0.58769 -0.53786 -0.53786
|
|
1 1 N 1S 0.97802 -0.19419 -0.08189 0.00000 0.00000
|
|
2 2S -0.01025 0.48764 0.22966 0.00000 0.00000
|
|
3 3S 0.04177 0.12873 0.06461 0.00000 0.00000
|
|
4 4S 0.00250 0.32299 0.28209 0.00000 0.00000
|
|
5 5S 0.00008 0.02420 0.04365 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.35725
|
|
7 6PY 0.00000 0.00000 0.00000 0.35725 0.00000
|
|
8 6PZ -0.00206 -0.06365 0.26846 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.48345
|
|
10 7PY 0.00000 0.00000 0.00000 0.48345 0.00000
|
|
11 7PZ 0.00211 -0.09117 0.33946 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.32845
|
|
13 8PY 0.00000 0.00000 0.00000 0.32845 0.00000
|
|
14 8PZ -0.00041 -0.04390 0.20849 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02222
|
|
16 9PY 0.00000 0.00000 0.00000 0.02222 0.00000
|
|
17 9PZ -0.00022 -0.00374 0.01181 0.00000 0.00000
|
|
18 10D 0 0.00024 0.00790 -0.01302 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00687
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00687 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00061 0.01893 -0.02217 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01443
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.01443 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00017 0.00379 -0.00510 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00863
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.00863 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00001 -0.00236 0.00115 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00252
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00252 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00016 -0.00336 0.00038 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00357
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.00357 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00046 0.12131 -0.14489 0.00000 0.00000
|
|
48 2S 0.00196 0.12124 -0.25353 0.00000 0.00000
|
|
49 3S -0.00114 -0.02535 -0.10042 0.00000 0.00000
|
|
50 4S 0.00006 -0.00358 -0.00204 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00854
|
|
52 5PY 0.00000 0.00000 0.00000 0.00854 0.00000
|
|
53 5PZ 0.00011 0.01464 -0.01187 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02550
|
|
55 6PY 0.00000 0.00000 0.00000 0.02550 0.00000
|
|
56 6PZ 0.00143 0.00754 -0.01933 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00710
|
|
58 7PY 0.00000 0.00000 0.00000 0.00710 0.00000
|
|
59 7PZ -0.00013 -0.01635 0.00640 0.00000 0.00000
|
|
60 8D 0 -0.00017 0.00344 -0.00503 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00413
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00413 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00059 -0.00324 0.00423 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00696
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.02942 0.12650 0.12650 0.12670 0.16045
|
|
1 1 N 1S -0.02097 0.00763 0.00000 0.00000 0.05905
|
|
2 2S 0.06054 0.02790 0.00000 0.00000 -0.14022
|
|
3 3S 0.01138 0.00762 0.00000 0.00000 -0.06506
|
|
4 4S 0.80156 -1.47159 0.00000 0.00000 1.78290
|
|
5 5S 2.14199 -3.19140 0.00000 0.00000 5.24917
|
|
6 6PX 0.00000 0.00000 0.00000 -0.08067 0.00000
|
|
7 6PY 0.00000 0.00000 -0.08067 0.00000 0.00000
|
|
8 6PZ -0.02429 -0.08496 0.00000 0.00000 0.04225
|
|
9 7PX 0.00000 0.00000 0.00000 -0.05672 0.00000
|
|
10 7PY 0.00000 0.00000 -0.05672 0.00000 0.00000
|
|
11 7PZ -0.08408 0.01680 0.00000 0.00000 -0.07397
|
|
12 8PX 0.00000 0.00000 0.00000 -0.13310 0.00000
|
|
13 8PY 0.00000 0.00000 -0.13310 0.00000 0.00000
|
|
14 8PZ -0.52333 0.58930 0.00000 0.00000 -1.34163
|
|
15 9PX 0.00000 0.00000 0.00000 1.45987 0.00000
|
|
16 9PY 0.00000 0.00000 1.45987 0.00000 0.00000
|
|
17 9PZ -0.50204 2.08307 0.00000 0.00000 -0.52995
|
|
18 10D 0 -0.00109 -0.00021 0.00000 0.00000 -0.00430
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00135 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00135 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.05621 -0.05359 0.00000 0.00000 0.17251
|
|
24 11D+1 0.00000 0.00000 0.00000 0.01972 0.00000
|
|
25 11D-1 0.00000 0.00000 0.01972 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.11147 -0.30353 0.00000 0.00000 0.19629
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.23692 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.23692 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00226 0.00301 0.00000 0.00000 -0.00861
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00419 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00419 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.02209 0.03130 0.00000 0.00000 -0.05409
|
|
41 14F+1 0.00000 0.00000 0.00000 0.02121 0.00000
|
|
42 14F-1 0.00000 0.00000 0.02121 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00556 0.01307 0.00000 0.00000 0.03270
|
|
48 2S -0.31825 0.49768 0.00000 0.00000 -0.83054
|
|
49 3S -1.54285 3.37980 0.00000 0.00000 -3.87014
|
|
50 4S -2.01379 1.25614 0.00000 0.00000 -2.09222
|
|
51 5PX 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
52 5PY 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
53 5PZ 0.00158 0.00393 0.00000 0.00000 -0.01620
|
|
54 6PX 0.00000 0.00000 0.00000 -0.02782 0.00000
|
|
55 6PY 0.00000 0.00000 -0.02782 0.00000 0.00000
|
|
56 6PZ -0.12424 0.26758 0.00000 0.00000 -0.39402
|
|
57 7PX 0.00000 0.00000 0.00000 -0.60232 0.00000
|
|
58 7PY 0.00000 0.00000 -0.60232 0.00000 0.00000
|
|
59 7PZ -0.46932 0.75437 0.00000 0.00000 -1.83338
|
|
60 8D 0 -0.00710 0.01889 0.00000 0.00000 -0.02208
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00324 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00324 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.03290 0.05704 0.00000 0.00000 -0.12585
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.06981 0.00000
|
|
67 9D-1 0.00000 0.00000 -0.06981 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.23630 0.26242 0.26242 0.41355 0.44935
|
|
1 1 N 1S 0.00677 0.00000 0.00000 0.06150 0.00000
|
|
2 2S -0.05103 0.00000 0.00000 -0.16714 0.00000
|
|
3 3S -0.03591 0.00000 0.00000 -0.03616 0.00000
|
|
4 4S -0.42702 0.00000 0.00000 -6.72279 0.00000
|
|
5 5S 3.13903 0.00000 0.00000 -6.98422 0.00000
|
|
6 6PX 0.00000 0.00000 -0.05917 0.00000 0.00000
|
|
7 6PY 0.00000 -0.05917 0.00000 0.00000 0.00000
|
|
8 6PZ -0.09952 0.00000 0.00000 0.11961 0.00000
|
|
9 7PX 0.00000 0.00000 -0.05452 0.00000 0.00000
|
|
10 7PY 0.00000 -0.05452 0.00000 0.00000 0.00000
|
|
11 7PZ -0.09786 0.00000 0.00000 0.58804 0.00000
|
|
12 8PX 0.00000 0.00000 -1.50124 0.00000 0.00000
|
|
13 8PY 0.00000 -1.50124 0.00000 0.00000 0.00000
|
|
14 8PZ -1.31555 0.00000 0.00000 2.56689 0.00000
|
|
15 9PX 0.00000 0.00000 -1.04304 0.00000 0.00000
|
|
16 9PY 0.00000 -1.04304 0.00000 0.00000 0.00000
|
|
17 9PZ -1.46537 0.00000 0.00000 1.36768 0.00000
|
|
18 10D 0 -0.01015 0.00000 0.00000 0.00231 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.01488 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.01488 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.03834
|
|
23 11D 0 0.08540 0.00000 0.00000 -0.25510 0.00000
|
|
24 11D+1 0.00000 0.00000 0.09901 0.00000 0.00000
|
|
25 11D-1 0.00000 0.09901 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.11039
|
|
28 12D 0 0.57706 0.00000 0.00000 0.00278 0.00000
|
|
29 12D+1 0.00000 0.00000 0.69074 0.00000 0.00000
|
|
30 12D-1 0.00000 0.69074 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.10270
|
|
33 13F 0 0.00546 0.00000 0.00000 0.02201 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00999 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00999 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00597
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.09388 0.00000 0.00000 0.00921 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.12383 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.12383 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.04464
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.04853 0.00000 0.00000 0.02131 0.00000
|
|
48 2S -0.80601 0.00000 0.00000 1.25498 0.00000
|
|
49 3S -2.66114 0.00000 0.00000 10.74208 0.00000
|
|
50 4S -0.57587 0.00000 0.00000 1.67613 0.00000
|
|
51 5PX 0.00000 0.00000 -0.00480 0.00000 0.00000
|
|
52 5PY 0.00000 -0.00480 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00394 0.00000 0.00000 -0.01747 0.00000
|
|
54 6PX 0.00000 0.00000 0.31475 0.00000 0.00000
|
|
55 6PY 0.00000 0.31475 0.00000 0.00000 0.00000
|
|
56 6PZ -0.12810 0.00000 0.00000 0.82989 0.00000
|
|
57 7PX 0.00000 0.00000 2.73543 0.00000 0.00000
|
|
58 7PY 0.00000 2.73543 0.00000 0.00000 0.00000
|
|
59 7PZ 1.33394 0.00000 0.00000 4.50791 0.00000
|
|
60 8D 0 -0.01356 0.00000 0.00000 0.04580 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00251 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00251 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00512
|
|
65 9D 0 0.24143 0.00000 0.00000 0.50606 0.00000
|
|
66 9D+1 0.00000 0.00000 0.44081 0.00000 0.00000
|
|
67 9D-1 0.00000 0.44081 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.07662
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.44935 0.49972 0.55413 0.55413 0.74804
|
|
1 1 N 1S 0.00000 0.01249 0.00000 0.00000 0.05034
|
|
2 2S 0.00000 0.15954 0.00000 0.00000 -0.16183
|
|
3 3S 0.00000 0.06583 0.00000 0.00000 0.00010
|
|
4 4S 0.00000 -2.23479 0.00000 0.00000 -1.16307
|
|
5 5S 0.00000 -4.02164 0.00000 0.00000 -0.59367
|
|
6 6PX 0.00000 0.00000 0.00000 -0.03592 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03592 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.04683 0.00000 0.00000 0.06583
|
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9 7PX 0.00000 0.00000 0.00000 -0.13372 0.00000
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10 7PY 0.00000 0.00000 -0.13372 0.00000 0.00000
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11 7PZ 0.00000 0.15757 0.00000 0.00000 0.16302
|
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12 8PX 0.00000 0.00000 0.00000 -1.28721 0.00000
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13 8PY 0.00000 0.00000 -1.28721 0.00000 0.00000
|
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14 8PZ 0.00000 2.37876 0.00000 0.00000 2.77140
|
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15 9PX 0.00000 0.00000 0.00000 -1.01797 0.00000
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16 9PY 0.00000 0.00000 -1.01797 0.00000 0.00000
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17 9PZ 0.00000 1.82743 0.00000 0.00000 0.06225
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18 10D 0 0.00000 -0.02477 0.00000 0.00000 0.02511
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19 10D+1 0.00000 0.00000 0.00000 0.02590 0.00000
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20 10D-1 0.00000 0.00000 0.02590 0.00000 0.00000
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21 10D+2 0.03834 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 -0.25436 0.00000 0.00000 -0.17619
|
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24 11D+1 0.00000 0.00000 0.00000 0.06399 0.00000
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25 11D-1 0.00000 0.00000 0.06399 0.00000 0.00000
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26 11D+2 -0.11039 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 -2.05117 0.00000 0.00000 -1.90003
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29 12D+1 0.00000 0.00000 0.00000 2.02110 0.00000
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30 12D-1 0.00000 0.00000 2.02110 0.00000 0.00000
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31 12D+2 1.10270 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 -0.00088 0.00000 0.00000 -0.01349
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34 13F+1 0.00000 0.00000 0.00000 0.01553 0.00000
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35 13F-1 0.00000 0.00000 0.01553 0.00000 0.00000
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36 13F+2 0.00597 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.23856 0.00000 0.00000 0.29170
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41 14F+1 0.00000 0.00000 0.00000 -0.20628 0.00000
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42 14F-1 0.00000 0.00000 -0.20628 0.00000 0.00000
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43 14F+2 -0.04464 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 -0.12953 0.00000 0.00000 0.09875
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48 2S 0.00000 1.83908 0.00000 0.00000 4.07715
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49 3S 0.00000 5.46739 0.00000 0.00000 -0.35961
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50 4S 0.00000 0.62122 0.00000 0.00000 0.14629
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51 5PX 0.00000 0.00000 0.00000 -0.04737 0.00000
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52 5PY 0.00000 0.00000 -0.04737 0.00000 0.00000
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53 5PZ 0.00000 0.01329 0.00000 0.00000 0.06061
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54 6PX 0.00000 0.00000 0.00000 0.50109 0.00000
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55 6PY 0.00000 0.00000 0.50109 0.00000 0.00000
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56 6PZ 0.00000 0.58958 0.00000 0.00000 -0.02637
|
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57 7PX 0.00000 0.00000 0.00000 2.37485 0.00000
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58 7PY 0.00000 0.00000 2.37485 0.00000 0.00000
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59 7PZ 0.00000 -0.39661 0.00000 0.00000 -0.77699
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60 8D 0 0.00000 0.04221 0.00000 0.00000 0.00097
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61 8D+1 0.00000 0.00000 0.00000 0.00044 0.00000
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62 8D-1 0.00000 0.00000 0.00044 0.00000 0.00000
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63 8D+2 0.00512 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 -0.22672 0.00000 0.00000 -0.04344
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66 9D+1 0.00000 0.00000 0.00000 0.48387 0.00000
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67 9D-1 0.00000 0.00000 0.48387 0.00000 0.00000
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68 9D+2 -0.07662 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.74804 0.75955 0.79827 0.91034 0.91034
|
|
1 1 N 1S 0.00000 0.00000 0.05066 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.23188 0.00000 0.00000
|
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3 3S 0.00000 0.00000 0.02751 0.00000 0.00000
|
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4 4S 0.00000 0.00000 -4.53993 0.00000 0.00000
|
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5 5S 0.00000 0.00000 -5.06893 0.00000 0.00000
|
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6 6PX 0.00000 -0.22926 0.00000 0.00000 0.00000
|
|
7 6PY -0.22926 0.00000 0.00000 0.00000 0.00000
|
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8 6PZ 0.00000 0.00000 -0.24860 0.00000 0.00000
|
|
9 7PX 0.00000 -0.64210 0.00000 0.00000 0.00000
|
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10 7PY -0.64210 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.22723 0.00000 0.00000
|
|
12 8PX 0.00000 3.26449 0.00000 0.00000 0.00000
|
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13 8PY 3.26449 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 5.40025 0.00000 0.00000
|
|
15 9PX 0.00000 0.05019 0.00000 0.00000 0.00000
|
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16 9PY 0.05019 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.86735 0.00000 0.00000
|
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18 10D 0 0.00000 0.00000 0.04326 0.00000 0.00000
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19 10D+1 0.00000 0.03333 0.00000 0.00000 0.00000
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20 10D-1 0.03333 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00993
|
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22 10D-2 0.00000 0.00000 0.00000 0.00993 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.69031 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.36009 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.36009 0.00000 0.00000 0.00000 0.00000
|
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26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.02457
|
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27 11D-2 0.00000 0.00000 0.00000 -0.02457 0.00000
|
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28 12D 0 0.00000 0.00000 -1.14265 0.00000 0.00000
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29 12D+1 0.00000 -0.98481 0.00000 0.00000 0.00000
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30 12D-1 -0.98481 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.83346
|
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32 12D-2 0.00000 0.00000 0.00000 -0.83346 0.00000
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33 13F 0 0.00000 0.00000 0.02201 0.00000 0.00000
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34 13F+1 0.00000 -0.00268 0.00000 0.00000 0.00000
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35 13F-1 -0.00268 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.02330
|
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37 13F-2 0.00000 0.00000 0.00000 -0.02330 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.31120 0.00000 0.00000
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41 14F+1 0.00000 0.24466 0.00000 0.00000 0.00000
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42 14F-1 0.24466 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.16228
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44 14F-2 0.00000 0.00000 0.00000 0.16228 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 -0.03207 0.00000 0.00000
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48 2S 0.00000 0.00000 3.60853 0.00000 0.00000
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|
49 3S 0.00000 0.00000 7.13798 0.00000 0.00000
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50 4S 0.00000 0.00000 0.90656 0.00000 0.00000
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51 5PX 0.00000 0.03833 0.00000 0.00000 0.00000
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|
52 5PY 0.03833 0.00000 0.00000 0.00000 0.00000
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|
53 5PZ 0.00000 0.00000 0.05155 0.00000 0.00000
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|
54 6PX 0.00000 -0.69748 0.00000 0.00000 0.00000
|
|
55 6PY -0.69748 0.00000 0.00000 0.00000 0.00000
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|
56 6PZ 0.00000 0.00000 1.28435 0.00000 0.00000
|
|
57 7PX 0.00000 -1.99669 0.00000 0.00000 0.00000
|
|
58 7PY -1.99669 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 1.06302 0.00000 0.00000
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60 8D 0 0.00000 0.00000 0.07817 0.00000 0.00000
|
|
61 8D+1 0.00000 -0.02752 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.02752 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.06651
|
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64 8D-2 0.00000 0.00000 0.00000 -0.06651 0.00000
|
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65 9D 0 0.00000 0.00000 -0.40407 0.00000 0.00000
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|
66 9D+1 0.00000 -1.00814 0.00000 0.00000 0.00000
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|
67 9D-1 -1.00814 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 1.43778
|
|
69 9D-2 0.00000 0.00000 0.00000 1.43778 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.94492 0.94492 0.99066 1.31559 1.31853
|
|
1 1 N 1S 0.00000 0.00000 -0.09234 0.01036 0.00000
|
|
2 2S 0.00000 0.00000 0.10447 -0.89528 0.00000
|
|
3 3S 0.00000 0.00000 0.04674 -0.36913 0.00000
|
|
4 4S 0.00000 0.00000 -8.59035 10.89939 0.00000
|
|
5 5S 0.00000 0.00000 -3.73199 4.84194 0.00000
|
|
6 6PX -0.06061 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.06061 0.00000 0.00000 0.06660
|
|
8 6PZ 0.00000 0.00000 -0.19137 0.00113 0.00000
|
|
9 7PX -0.49314 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.49314 0.00000 0.00000 0.40565
|
|
11 7PZ 0.00000 0.00000 0.49524 -1.39786 0.00000
|
|
12 8PX -0.60627 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.60627 0.00000 0.00000 2.67421
|
|
14 8PZ 0.00000 0.00000 2.13007 -6.02272 0.00000
|
|
15 9PX -0.40874 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.40874 0.00000 0.00000 0.49364
|
|
17 9PZ 0.00000 0.00000 0.52363 -1.48625 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00749 -0.00694 0.00000
|
|
19 10D+1 -0.02394 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.02394 0.00000 0.00000 0.04547
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.37551 0.52789 0.00000
|
|
24 11D+1 0.28045 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.28045 0.00000 0.00000 0.09096
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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28 12D 0 0.00000 0.00000 0.32835 1.87391 0.00000
|
|
29 12D+1 -0.04248 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.04248 0.00000 0.00000 -1.78628
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.02575 -0.06490 0.00000
|
|
34 13F+1 0.01318 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.01318 0.00000 0.00000 -0.01162
|
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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40 14F 0 0.00000 0.00000 -0.00880 -0.22344 0.00000
|
|
41 14F+1 -0.11372 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.11372 0.00000 0.00000 0.27797
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.13209 -0.05892 0.00000
|
|
48 2S 0.00000 0.00000 1.31649 -6.06084 0.00000
|
|
49 3S 0.00000 0.00000 8.93737 -10.08261 0.00000
|
|
50 4S 0.00000 0.00000 0.79505 -0.68950 0.00000
|
|
51 5PX 0.02575 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.02575 0.00000 0.00000 0.09480
|
|
53 5PZ 0.00000 0.00000 -0.01437 -0.03690 0.00000
|
|
54 6PX -0.27512 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 -0.27512 0.00000 0.00000 -2.00849
|
|
56 6PZ 0.00000 0.00000 1.45364 -2.89422 0.00000
|
|
57 7PX 1.12287 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 1.12287 0.00000 0.00000 -2.05358
|
|
59 7PZ 0.00000 0.00000 4.34282 -1.85957 0.00000
|
|
60 8D 0 0.00000 0.00000 0.05128 -0.23521 0.00000
|
|
61 8D+1 -0.03138 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.03138 0.00000 0.00000 -0.00884
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 1.87266 0.28824 0.00000
|
|
66 9D+1 1.36628 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 1.36628 0.00000 0.00000 -1.58247
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.31853 1.48342 1.48342 1.50766 1.50766
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.06660 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.40565 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 2.67421 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.49364 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.04547 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00687
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00687 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.09096 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 1.21691
|
|
27 11D-2 0.00000 0.00000 0.00000 1.21691 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -1.78628 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.61589
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.61589 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.01162 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.02845
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.02845 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.11538 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.11538 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.27797 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.17449
|
|
44 14F-2 0.00000 0.00000 0.00000 0.17449 0.00000
|
|
45 14F+3 0.00000 0.00000 1.05549 0.00000 0.00000
|
|
46 14F-3 0.00000 1.05549 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.09480 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX -2.00849 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX -2.05358 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 -0.00884 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.01993
|
|
64 8D-2 0.00000 0.00000 0.00000 0.01993 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 -1.58247 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.04071
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.04071 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.67639 1.70381 1.70381 1.75342 1.75342
|
|
1 1 N 1S 0.00981 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.36103 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.16361 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.51475 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.07132 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.03581 0.00000 0.00000
|
|
7 6PY 0.00000 -0.03581 0.00000 0.00000 0.00000
|
|
8 6PZ 0.04209 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.11886 0.00000 0.00000
|
|
10 7PY 0.00000 -0.11886 0.00000 0.00000 0.00000
|
|
11 7PZ -0.09850 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.24757 0.00000 0.00000
|
|
13 8PY 0.00000 0.24757 0.00000 0.00000 0.00000
|
|
14 8PZ -0.07305 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.20103 0.00000 0.00000
|
|
16 9PY 0.00000 0.20103 0.00000 0.00000 0.00000
|
|
17 9PZ 0.13869 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.03821 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00587 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00587 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00661
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00661 0.00000
|
|
23 11D 0 0.59308 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.52889 0.00000 0.00000
|
|
25 11D-1 0.00000 0.52889 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.29301
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.29301 0.00000
|
|
28 12D 0 -0.64453 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.79942 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.79942 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.43975
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.43975 0.00000
|
|
33 13F 0 -0.15793 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.09848 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.09848 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.12137
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.12137 0.00000
|
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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40 14F 0 1.14224 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 1.21290 0.00000 0.00000
|
|
42 14F-1 0.00000 1.21290 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 1.38867
|
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44 14F-2 0.00000 0.00000 0.00000 1.38867 0.00000
|
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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47 2 H 1S 0.06991 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.31157 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -0.26618 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.02649 0.00000 0.00000 0.00000 0.00000
|
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51 5PX 0.00000 0.00000 -0.01935 0.00000 0.00000
|
|
52 5PY 0.00000 -0.01935 0.00000 0.00000 0.00000
|
|
53 5PZ -0.06085 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 -0.50131 0.00000 0.00000
|
|
55 6PY 0.00000 -0.50131 0.00000 0.00000 0.00000
|
|
56 6PZ -0.16271 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.34345 0.00000 0.00000
|
|
58 7PY 0.00000 -0.34345 0.00000 0.00000 0.00000
|
|
59 7PZ -0.22412 0.00000 0.00000 0.00000 0.00000
|
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60 8D 0 -0.14646 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 -0.05661 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.05661 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.01860
|
|
64 8D-2 0.00000 0.00000 0.00000 0.01860 0.00000
|
|
65 9D 0 0.63779 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.49019 0.00000 0.00000
|
|
67 9D-1 0.00000 0.49019 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 1.00335
|
|
69 9D-2 0.00000 0.00000 0.00000 1.00335 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.09717 2.17279 2.18746 2.18746 3.20003
|
|
1 1 N 1S 0.01886 -0.01413 0.00000 0.00000 0.01638
|
|
2 2S -0.62027 1.37884 0.00000 0.00000 -0.67146
|
|
3 3S -0.50007 0.57906 0.00000 0.00000 -0.34300
|
|
4 4S 12.61742 6.19110 0.00000 0.00000 -2.78997
|
|
5 5S 4.15208 2.21860 0.00000 0.00000 -0.07824
|
|
6 6PX 0.00000 0.00000 0.00000 -0.21602 0.00000
|
|
7 6PY 0.00000 0.00000 -0.21602 0.00000 0.00000
|
|
8 6PZ -0.09925 -0.34326 0.00000 0.00000 -0.16336
|
|
9 7PX 0.00000 0.00000 0.00000 -0.33572 0.00000
|
|
10 7PY 0.00000 0.00000 -0.33572 0.00000 0.00000
|
|
11 7PZ -1.67795 -1.44209 0.00000 0.00000 1.17239
|
|
12 8PX 0.00000 0.00000 0.00000 -3.41464 0.00000
|
|
13 8PY 0.00000 0.00000 -3.41464 0.00000 0.00000
|
|
14 8PZ -9.10761 -1.36965 0.00000 0.00000 0.61909
|
|
15 9PX 0.00000 0.00000 0.00000 -0.17556 0.00000
|
|
16 9PY 0.00000 0.00000 -0.17556 0.00000 0.00000
|
|
17 9PZ -0.84277 -0.25974 0.00000 0.00000 -0.13812
|
|
18 10D 0 0.00112 -0.03439 0.00000 0.00000 0.06127
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.02778 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02778 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 2.69292 0.96636 0.00000 0.00000 -0.01106
|
|
24 11D+1 0.00000 0.00000 0.00000 1.96955 0.00000
|
|
25 11D-1 0.00000 0.00000 1.96955 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 2.49574 -0.70227 0.00000 0.00000 0.00729
|
|
29 12D+1 0.00000 0.00000 0.00000 1.28480 0.00000
|
|
30 12D-1 0.00000 0.00000 1.28480 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.10473 0.01330 0.00000 0.00000 0.24479
|
|
34 13F+1 0.00000 0.00000 0.00000 0.03897 0.00000
|
|
35 13F-1 0.00000 0.00000 0.03897 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -1.34190 0.19028 0.00000 0.00000 -0.57855
|
|
41 14F+1 0.00000 0.00000 0.00000 -1.45227 0.00000
|
|
42 14F-1 0.00000 0.00000 -1.45227 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.34464 -0.32683 0.00000 0.00000 -1.52456
|
|
48 2S -12.14194 -2.15721 0.00000 0.00000 3.27479
|
|
49 3S -7.81304 -6.01428 0.00000 0.00000 0.93410
|
|
50 4S -0.64816 -0.42928 0.00000 0.00000 0.06864
|
|
51 5PX 0.00000 0.00000 0.00000 -0.06897 0.00000
|
|
52 5PY 0.00000 0.00000 -0.06897 0.00000 0.00000
|
|
53 5PZ -0.20487 0.15073 0.00000 0.00000 0.33457
|
|
54 6PX 0.00000 0.00000 0.00000 3.55588 0.00000
|
|
55 6PY 0.00000 0.00000 3.55588 0.00000 0.00000
|
|
56 6PZ -3.00019 -3.40046 0.00000 0.00000 1.55761
|
|
57 7PX 0.00000 0.00000 0.00000 1.67553 0.00000
|
|
58 7PY 0.00000 0.00000 1.67553 0.00000 0.00000
|
|
59 7PZ -1.25292 -2.73763 0.00000 0.00000 0.90016
|
|
60 8D 0 -0.26563 0.02046 0.00000 0.00000 -0.09810
|
|
61 8D+1 0.00000 0.00000 0.00000 0.11118 0.00000
|
|
62 8D-1 0.00000 0.00000 0.11118 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.55960 -1.56076 0.00000 0.00000 0.60352
|
|
66 9D+1 0.00000 0.00000 0.00000 1.60065 0.00000
|
|
67 9D-1 0.00000 0.00000 1.60065 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 3.42509 3.42509 3.89192 3.89192 3.97964
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.12931
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.41905
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.64033
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 7.74139
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 2.04745
|
|
6 6PX -1.20248 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -1.20248 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 1.04218
|
|
9 7PX 1.58362 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 1.58362 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -3.04452
|
|
12 8PX 0.13078 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.13078 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -2.57249
|
|
15 9PX 0.25856 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.25856 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.57330
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.31844
|
|
19 10D+1 -0.09705 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.09705 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00073 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00073 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.74117
|
|
24 11D+1 -0.24087 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.24087 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.19638 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.19638 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.45234
|
|
29 12D+1 -0.34703 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.34703 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.14614 0.00000
|
|
32 12D-2 0.00000 0.00000 0.14614 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.08508
|
|
34 13F+1 -0.05203 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.05203 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.22644 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.22644 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.07211
|
|
41 14F+1 0.22519 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.22519 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.31478 0.00000
|
|
44 14F-2 0.00000 0.00000 0.31478 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.18940
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -5.14106
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -5.61463
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.31680
|
|
51 5PX 0.01874 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.01874 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.61803
|
|
54 6PX -0.76127 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 -0.76127 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -3.69193
|
|
57 7PX -0.45005 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 -0.45005 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -1.79538
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.34814
|
|
61 8D+1 0.28082 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.28082 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 1.09583 0.00000
|
|
64 8D-2 0.00000 0.00000 1.09583 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.76600
|
|
66 9D+1 -0.65195 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.65195 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 -0.30017 0.00000
|
|
69 9D-2 0.00000 0.00000 -0.30017 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 4.06018 4.06018 4.53315 4.69197 4.69197
|
|
1 1 N 1S 0.00000 0.00000 -0.05121 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.77632 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.51247 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.57648 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.09098 0.00000 0.00000
|
|
6 6PX 0.00000 0.08875 0.00000 0.00000 0.40301
|
|
7 6PY 0.08875 0.00000 0.00000 0.40301 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.29934 0.00000 0.00000
|
|
9 7PX 0.00000 -0.07347 0.00000 0.00000 -1.21780
|
|
10 7PY -0.07347 0.00000 0.00000 -1.21780 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.31350 0.00000 0.00000
|
|
12 8PX 0.00000 0.83614 0.00000 0.00000 -1.51217
|
|
13 8PY 0.83614 0.00000 0.00000 -1.51217 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.48286 0.00000 0.00000
|
|
15 9PX 0.00000 0.04350 0.00000 0.00000 -0.08599
|
|
16 9PY 0.04350 0.00000 0.00000 -0.08599 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.20718 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.23120 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.18428 0.00000 0.00000 -0.06790
|
|
20 10D-1 -0.18428 0.00000 0.00000 -0.06790 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.72737 0.00000 0.00000
|
|
24 11D+1 0.00000 0.18180 0.00000 0.00000 1.47540
|
|
25 11D-1 0.18180 0.00000 0.00000 1.47540 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.04756 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.48811 0.00000 0.00000 0.75379
|
|
30 12D-1 -0.48811 0.00000 0.00000 0.75379 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.76630 0.00000 0.00000
|
|
34 13F+1 0.00000 0.44226 0.00000 0.00000 0.20612
|
|
35 13F-1 0.44226 0.00000 0.00000 0.20612 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.46836 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.26843 0.00000 0.00000 -1.01225
|
|
42 14F-1 -0.26843 0.00000 0.00000 -1.01225 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.18161 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -2.90760 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -2.74891 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.16732 0.00000 0.00000
|
|
51 5PX 0.00000 1.15044 0.00000 0.00000 -0.58586
|
|
52 5PY 1.15044 0.00000 0.00000 -0.58586 0.00000
|
|
53 5PZ 0.00000 0.00000 0.12615 0.00000 0.00000
|
|
54 6PX 0.00000 -1.03287 0.00000 0.00000 2.81727
|
|
55 6PY -1.03287 0.00000 0.00000 2.81727 0.00000
|
|
56 6PZ 0.00000 0.00000 -2.37294 0.00000 0.00000
|
|
57 7PX 0.00000 -0.40235 0.00000 0.00000 0.62219
|
|
58 7PY -0.40235 0.00000 0.00000 0.62219 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.82380 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -1.14031 0.00000 0.00000
|
|
61 8D+1 0.00000 0.13834 0.00000 0.00000 1.24880
|
|
62 8D-1 0.13834 0.00000 0.00000 1.24880 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.08307 0.00000 0.00000
|
|
66 9D+1 0.00000 -0.45518 0.00000 0.00000 0.63688
|
|
67 9D-1 -0.45518 0.00000 0.00000 0.63688 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 4.84069 4.84069 4.91723 5.00621 5.00621
|
|
1 1 N 1S 0.00000 0.00000 -0.15018 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.04167 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.16326 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 10.25414 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 2.61896 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.70952 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -3.47679 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -6.27545 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.60055 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.52997 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.21122
|
|
22 10D-2 0.00000 0.00000 0.00000 1.21122 0.00000
|
|
23 11D 0 0.00000 0.00000 2.83947 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.82836
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.82836 0.00000
|
|
28 12D 0 0.00000 0.00000 1.64625 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.24085
|
|
32 12D-2 0.00000 0.00000 0.00000 0.24085 0.00000
|
|
33 13F 0 0.00000 0.00000 0.26959 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.08737
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.08737 0.00000
|
|
38 13F+3 0.00000 1.16750 0.00000 0.00000 0.00000
|
|
39 13F-3 1.16750 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -1.14861 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.09505
|
|
44 14F-2 0.00000 0.00000 0.00000 0.09505 0.00000
|
|
45 14F+3 0.00000 -0.51217 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.51217 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.24692 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -10.20342 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -5.54974 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.39571 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.95227 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -3.01146 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -1.03284 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.75031 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.01112
|
|
64 8D-2 0.00000 0.00000 0.00000 0.01112 0.00000
|
|
65 9D 0 0.00000 0.00000 0.27307 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.09399
|
|
69 9D-2 0.00000 0.00000 0.00000 0.09399 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 5.09148 5.09148 5.27299 5.27299 5.90460
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.22389 0.00000
|
|
7 6PY 0.00000 0.00000 0.22389 0.00000 -0.17052
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.64077 0.00000
|
|
10 7PY 0.00000 0.00000 -0.64077 0.00000 0.54941
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.87977 0.00000
|
|
13 8PY 0.00000 0.00000 -0.87977 0.00000 -0.65036
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.03820 0.00000
|
|
16 9PY 0.00000 0.00000 0.03820 0.00000 -0.11501
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -1.16035 0.00000
|
|
20 10D-1 0.00000 0.00000 -1.16035 0.00000 -0.48117
|
|
21 10D+2 0.00000 0.07795 0.00000 0.00000 0.00000
|
|
22 10D-2 0.07795 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.53703 0.00000
|
|
25 11D-1 0.00000 0.00000 1.53703 0.00000 -0.26186
|
|
26 11D+2 0.00000 -0.05995 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.05995 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.01154 0.00000
|
|
30 12D-1 0.00000 0.00000 0.01154 0.00000 0.36381
|
|
31 12D+2 0.00000 0.24079 0.00000 0.00000 0.00000
|
|
32 12D-2 0.24079 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.52648 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.52648 0.00000 1.16606
|
|
36 13F+2 0.00000 1.19060 0.00000 0.00000 0.00000
|
|
37 13F-2 1.19060 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.21154 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.21154 0.00000 -0.31722
|
|
43 14F+2 0.00000 -0.63981 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.63981 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.05484 0.00000
|
|
52 5PY 0.00000 0.00000 0.05484 0.00000 -0.69944
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 1.27560 0.00000
|
|
55 6PY 0.00000 0.00000 1.27560 0.00000 0.23348
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.28253 0.00000
|
|
58 7PY 0.00000 0.00000 0.28253 0.00000 0.49485
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.30453 0.00000
|
|
62 8D-1 0.00000 0.00000 0.30453 0.00000 -0.97978
|
|
63 8D+2 0.00000 0.36718 0.00000 0.00000 0.00000
|
|
64 8D-2 0.36718 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.62696 0.00000
|
|
67 9D-1 0.00000 0.00000 0.62696 0.00000 0.32293
|
|
68 9D+2 0.00000 -0.43262 0.00000 0.00000 0.00000
|
|
69 9D-2 -0.43262 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
V V V V
|
|
Eigenvalues -- 5.90460 6.01284 6.27458 11.60726
|
|
1 1 N 1S 0.00000 0.10885 0.46348 1.72526
|
|
2 2S 0.00000 -0.39506 1.13144 7.19689
|
|
3 3S 0.00000 -0.67955 -0.64436 -2.42282
|
|
4 4S 0.00000 0.63876 -1.91636 4.47764
|
|
5 5S 0.00000 0.08853 -0.09584 0.94789
|
|
6 6PX -0.17052 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.57184 -0.16620 0.54540
|
|
9 7PX 0.54941 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.21481 1.10373 -4.96897
|
|
12 8PX -0.65036 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.59028 1.36803 -1.29011
|
|
15 9PX -0.11501 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.08938 0.13560 0.09169
|
|
18 10D 0 0.00000 -0.83238 -0.77805 0.63028
|
|
19 10D+1 -0.48117 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.19001 -0.62330 1.52347
|
|
24 11D+1 -0.26186 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.06803 -0.59362 -0.39143
|
|
29 12D+1 0.36381 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.70060 0.86549 -0.63241
|
|
34 13F+1 1.16606 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.19360 0.05879 0.31459
|
|
41 14F+1 -0.31722 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 -1.09364 0.74409 0.05598
|
|
48 2S 0.00000 0.11372 2.07673 -7.02982
|
|
49 3S 0.00000 -0.13541 0.23534 -2.81240
|
|
50 4S 0.00000 -0.02976 -0.02968 -0.23808
|
|
51 5PX -0.69944 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 -0.41550 1.44443 -0.86151
|
|
54 6PX 0.23348 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.87794 -0.36530 -5.33112
|
|
57 7PX 0.49485 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.14788 -0.32046 -1.65810
|
|
60 8D 0 0.00000 0.82949 0.46354 -1.34591
|
|
61 8D+1 -0.97978 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.15756 -0.69905 -1.41826
|
|
66 9D+1 0.32293 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00094
|
|
2 2S -0.12353 0.29064
|
|
3 3S 0.01056 0.07719 0.02249
|
|
4 4S -0.08338 0.22226 0.05991 0.18391
|
|
5 5S -0.00820 0.02183 0.00594 0.02013 0.00249
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01164 0.03064 0.00906 0.05517 0.01018
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00803 0.03348 0.01028 0.06632 0.01261
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00895 0.02648 0.00780 0.04463 0.00804
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00046 0.00089 0.00027 0.00212 0.00042
|
|
18 10D 0 -0.00024 0.00086 0.00019 -0.00112 -0.00038
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00246 0.00415 0.00098 -0.00014 -0.00051
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00015 0.00068 0.00017 -0.00021 -0.00013
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00035 -0.00089 -0.00023 -0.00044 -0.00001
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00078 -0.00155 -0.00040 -0.00098 -0.00006
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01124 0.02588 0.00628 -0.00169 -0.00339
|
|
48 2S -0.00086 0.00088 -0.00069 -0.03235 -0.00813
|
|
49 3S 0.01203 -0.03541 -0.00980 -0.03652 -0.00500
|
|
50 4S 0.00092 -0.00221 -0.00059 -0.00173 -0.00018
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00176 0.00441 0.00112 0.00138 -0.00016
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00152 -0.00078 -0.00022 -0.00301 -0.00066
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00252 -0.00650 -0.00170 -0.00348 -0.00012
|
|
60 8D 0 -0.00043 0.00053 0.00011 -0.00031 -0.00014
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00086 -0.00061 -0.00012 0.00015 0.00011
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.12763
|
|
7 6PY 0.00000 0.12763
|
|
8 6PZ 0.00000 0.00000 0.07613
|
|
9 7PX 0.17272 0.00000 0.00000 0.23373
|
|
10 7PY 0.00000 0.17272 0.00000 0.00000 0.23373
|
|
11 7PZ 0.00000 0.00000 0.09693 0.00000 0.00000
|
|
12 8PX 0.11734 0.00000 0.00000 0.15879 0.00000
|
|
13 8PY 0.00000 0.11734 0.00000 0.00000 0.15879
|
|
14 8PZ 0.00000 0.00000 0.05877 0.00000 0.00000
|
|
15 9PX 0.00794 0.00000 0.00000 0.01074 0.00000
|
|
16 9PY 0.00000 0.00794 0.00000 0.00000 0.01074
|
|
17 9PZ 0.00000 0.00000 0.00341 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
19 10D+1 -0.00246 0.00000 0.00000 -0.00332 0.00000
|
|
20 10D-1 0.00000 -0.00246 0.00000 0.00000 -0.00332
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00046
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00001
|
|
42 14F-1 0.00000 0.00001
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00000
|
|
47 2 H 1S 0.00000 0.03571
|
|
48 2S 0.00000 0.05144 0.07898
|
|
49 3S 0.00000 0.01147 0.02238 0.01073
|
|
50 4S 0.00000 -0.00014 0.00008 0.00030 0.00002
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00350 0.00479 0.00082 -0.00003
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00372 0.00582 0.00175 0.00001
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00291 -0.00361 -0.00023 0.00005
|
|
60 8D 0 0.00000 0.00115 0.00169 0.00042 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00101 -0.00146 -0.00034 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00007
|
|
52 5PY 0.00000 0.00007
|
|
53 5PZ 0.00000 0.00000 0.00036
|
|
54 6PX 0.00022 0.00000 0.00000 0.00065
|
|
55 6PY 0.00000 0.00022 0.00000 0.00000 0.00065
|
|
56 6PZ 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
57 7PX 0.00006 0.00000 0.00000 0.00018 0.00000
|
|
58 7PY 0.00000 0.00006 0.00000 0.00000 0.00018
|
|
59 7PZ 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
61 8D+1 0.00004 0.00000 0.00000 0.00011 0.00000
|
|
62 8D-1 0.00000 0.00004 0.00000 0.00000 0.00011
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
66 9D+1 0.00006 0.00000 0.00000 0.00018 0.00000
|
|
67 9D-1 0.00000 0.00006 0.00000 0.00000 0.00018
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.00043
|
|
57 7PX 0.00000 0.00005
|
|
58 7PY 0.00000 0.00000 0.00005
|
|
59 7PZ -0.00025 0.00000 0.00000 0.00031
|
|
60 8D 0 0.00012 0.00000 0.00000 -0.00009 0.00004
|
|
61 8D+1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00011 0.00000 0.00000 0.00008 -0.00003
|
|
66 9D+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00002
|
|
62 8D-1 0.00000 0.00002
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
66 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00005
|
|
67 9D-1 0.00000 0.00005
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00094
|
|
2 2S -0.12353 0.29064
|
|
3 3S 0.01056 0.07719 0.02249
|
|
4 4S -0.08338 0.22226 0.05991 0.18391
|
|
5 5S -0.00820 0.02183 0.00594 0.02013 0.00249
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01164 0.03064 0.00906 0.05517 0.01018
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00803 0.03348 0.01028 0.06632 0.01261
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00895 0.02648 0.00780 0.04463 0.00804
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00046 0.00089 0.00027 0.00212 0.00042
|
|
18 10D 0 -0.00024 0.00086 0.00019 -0.00112 -0.00038
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00246 0.00415 0.00098 -0.00014 -0.00051
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00015 0.00068 0.00017 -0.00021 -0.00013
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00035 -0.00089 -0.00023 -0.00044 -0.00001
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 0.00078 -0.00155 -0.00040 -0.00098 -0.00006
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01124 0.02588 0.00628 -0.00169 -0.00339
|
|
48 2S -0.00086 0.00088 -0.00069 -0.03235 -0.00813
|
|
49 3S 0.01203 -0.03541 -0.00980 -0.03652 -0.00500
|
|
50 4S 0.00092 -0.00221 -0.00059 -0.00173 -0.00018
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00176 0.00441 0.00112 0.00138 -0.00016
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00152 -0.00078 -0.00022 -0.00301 -0.00066
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00252 -0.00650 -0.00170 -0.00348 -0.00012
|
|
60 8D 0 -0.00043 0.00053 0.00011 -0.00031 -0.00014
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00086 -0.00061 -0.00012 0.00015 0.00011
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.07613
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.09693 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.05877 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00341 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00715 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00161 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.04662 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.07578 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.02534 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.00412 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.00567 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00276 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.00157 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.12355
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.07477 0.00000 0.00000 0.04539
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00435 0.00000 0.00000 0.00263 0.00000
|
|
18 10D 0 -0.00514 0.00000 0.00000 -0.00306 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00925 0.00000 0.00000 -0.00545 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00208 0.00000 0.00000 -0.00123 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00372 0.00582 0.00175 0.00001
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00291 -0.00361 -0.00023 0.00005
|
|
60 8D 0 0.00000 0.00115 0.00169 0.00042 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00101 -0.00146 -0.00034 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00000
|
|
52 5PY 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00036
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.00043
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00025 0.00000 0.00000 0.00031
|
|
60 8D 0 0.00012 0.00000 0.00000 -0.00009 0.00004
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00011 0.00000 0.00000 0.00008 -0.00003
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00000
|
|
62 8D-1 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00000
|
|
67 9D-1 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.00187
|
|
2 2S -0.02535 0.58129
|
|
3 3S 0.01107 0.11707 0.04498
|
|
4 4S -0.02458 0.36974 0.06326 0.36781
|
|
5 5S -0.00106 0.02101 0.00305 0.03204 0.00498
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00020 0.01111 0.00102 -0.00096 -0.00139
|
|
48 2S -0.00012 0.00080 -0.00036 -0.03861 -0.00812
|
|
49 3S 0.00160 -0.03355 -0.00510 -0.05351 -0.00814
|
|
50 4S 0.00006 -0.00114 -0.00015 -0.00170 -0.00029
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00008 0.00221 0.00036 0.00040 -0.00001
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00043 -0.00090 -0.00020 -0.00260 -0.00019
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00042 -0.00642 -0.00103 -0.00409 -0.00009
|
|
60 8D 0 -0.00008 0.00024 0.00007 -0.00004 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00026 -0.00057 -0.00010 0.00008 0.00001
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.12763
|
|
7 6PY 0.00000 0.12763
|
|
8 6PZ 0.00000 0.00000 0.15225
|
|
9 7PX 0.10527 0.00000 0.00000 0.23373
|
|
10 7PY 0.00000 0.10527 0.00000 0.00000 0.23373
|
|
11 7PZ 0.00000 0.00000 0.11815 0.00000 0.00000
|
|
12 8PX 0.02549 0.00000 0.00000 0.10597 0.00000
|
|
13 8PY 0.00000 0.02549 0.00000 0.00000 0.10597
|
|
14 8PZ 0.00000 0.00000 0.02553 0.00000 0.00000
|
|
15 9PX 0.00042 0.00000 0.00000 0.00237 0.00000
|
|
16 9PY 0.00000 0.00042 0.00000 0.00000 0.00237
|
|
17 9PZ 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00938 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.02324 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00272 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00012 0.00000 0.00000 0.00067 0.00000
|
|
52 5PY 0.00000 0.00012 0.00000 0.00000 0.00067
|
|
53 5PZ 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
54 6PX 0.00121 0.00000 0.00000 0.00486 0.00000
|
|
55 6PY 0.00000 0.00121 0.00000 0.00000 0.00486
|
|
56 6PZ 0.00000 0.00000 0.00226 0.00000 0.00000
|
|
57 7PX 0.00021 0.00000 0.00000 0.00110 0.00000
|
|
58 7PY 0.00000 0.00021 0.00000 0.00000 0.00110
|
|
59 7PZ 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
61 8D+1 0.00023 0.00000 0.00000 0.00060 0.00000
|
|
62 8D-1 0.00000 0.00023 0.00000 0.00000 0.00060
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
66 9D+1 0.00057 0.00000 0.00000 0.00192 0.00000
|
|
67 9D-1 0.00000 0.00057 0.00000 0.00000 0.00192
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.24710
|
|
12 8PX 0.00000 0.10788
|
|
13 8PY 0.00000 0.00000 0.10788
|
|
14 8PZ 0.09980 0.00000 0.00000 0.09079
|
|
15 9PX 0.00000 0.00459 0.00000 0.00000 0.00049
|
|
16 9PY 0.00000 0.00000 0.00459 0.00000 0.00000
|
|
17 9PZ 0.00192 0.00000 0.00000 0.00330 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.04693 0.00000 0.00000 0.02896 0.00000
|
|
48 2S 0.09008 0.00000 0.00000 0.07461 0.00000
|
|
49 3S 0.01288 0.00000 0.00000 0.01796 0.00000
|
|
50 4S 0.00002 0.00000 0.00000 0.00006 0.00000
|
|
51 5PX 0.00000 0.00047 0.00000 0.00000 0.00001
|
|
52 5PY 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
53 5PZ 0.00368 0.00000 0.00000 0.00021 0.00000
|
|
54 6PX 0.00000 0.00430 0.00000 0.00000 0.00015
|
|
55 6PY 0.00000 0.00000 0.00430 0.00000 0.00000
|
|
56 6PZ 0.00446 0.00000 0.00000 -0.00031 0.00000
|
|
57 7PX 0.00000 0.00167 0.00000 0.00000 0.00012
|
|
58 7PY 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
59 7PZ 0.00077 0.00000 0.00000 0.00147 0.00000
|
|
60 8D 0 0.00058 0.00000 0.00000 -0.00015 0.00000
|
|
61 8D+1 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00076 0.00000 0.00000 0.00075 0.00000
|
|
66 9D+1 0.00000 0.00119 0.00000 0.00000 0.00002
|
|
67 9D-1 0.00000 0.00000 0.00119 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00049
|
|
17 9PZ 0.00000 0.00031
|
|
18 10D 0 0.00000 0.00000 0.00046
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00005
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00069 0.00090 0.00000 0.00000
|
|
48 2S 0.00000 0.00246 0.00076 0.00000 0.00000
|
|
49 3S 0.00000 0.00103 0.00002 0.00000 0.00000
|
|
50 4S 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
52 5PY 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
53 5PZ 0.00000 -0.00002 0.00015 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
55 6PY 0.00015 0.00000 0.00000 0.00000 0.00003
|
|
56 6PZ 0.00000 -0.00009 0.00003 0.00000 0.00000
|
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31 32 33 34 35
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00025 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00007 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
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53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
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56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
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36 13F+2 0.00000
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37 13F-2 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00037
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00019
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
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41 14F+1 0.00001
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42 14F-1 0.00000 0.00001
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43 14F+2 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PX -0.00004 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 -0.00004 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
|
|
46 14F-3 0.00000
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47 2 H 1S 0.00000 0.07142
|
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48 2S 0.00000 0.07267 0.15796
|
|
49 3S 0.00000 0.00857 0.03531 0.02146
|
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50 4S 0.00000 -0.00004 0.00006 0.00042 0.00003
|
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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51 52 53 54 55
|
|
51 5PX 0.00007
|
|
52 5PY 0.00000 0.00007
|
|
53 5PZ 0.00000 0.00000 0.00071
|
|
54 6PX 0.00013 0.00000 0.00000 0.00065
|
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55 6PY 0.00000 0.00013 0.00000 0.00000 0.00065
|
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56 6PZ 0.00000 0.00000 0.00042 0.00000 0.00000
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57 7PX 0.00001 0.00000 0.00000 0.00011 0.00000
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58 7PY 0.00000 0.00001 0.00000 0.00000 0.00011
|
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59 7PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.00086
|
|
57 7PX 0.00000 0.00005
|
|
58 7PY 0.00000 0.00000 0.00005
|
|
59 7PZ -0.00029 0.00000 0.00000 0.00062
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00002
|
|
62 8D-1 0.00000 0.00002
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00005
|
|
67 9D-1 0.00000 0.00005
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96424 0.98212 0.98212 0.00000
|
|
2 2S 1.03553 0.51776 0.51776 0.00000
|
|
3 3S 0.23393 0.11697 0.11697 0.00000
|
|
4 4S 0.70724 0.35362 0.35362 0.00000
|
|
5 5S 0.04180 0.02090 0.02090 0.00000
|
|
6 6PX 0.26116 0.26116 0.00000 0.26116
|
|
7 6PY 0.26116 0.26116 0.00000 0.26116
|
|
8 6PZ 0.33678 0.16839 0.16839 0.00000
|
|
9 7PX 0.45648 0.45648 0.00000 0.45648
|
|
10 7PY 0.45648 0.45648 0.00000 0.45648
|
|
11 7PZ 0.62714 0.31357 0.31357 0.00000
|
|
12 8PX 0.25173 0.25173 0.00000 0.25173
|
|
13 8PY 0.25173 0.25173 0.00000 0.25173
|
|
14 8PZ 0.34297 0.17149 0.17149 0.00000
|
|
15 9PX 0.00818 0.00818 0.00000 0.00818
|
|
16 9PY 0.00818 0.00818 0.00000 0.00818
|
|
17 9PZ 0.01013 0.00507 0.00507 0.00000
|
|
18 10D 0 0.00285 0.00142 0.00142 0.00000
|
|
19 10D+1 0.00015 0.00015 0.00000 0.00015
|
|
20 10D-1 0.00015 0.00015 0.00000 0.00015
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.01327 0.00663 0.00663 0.00000
|
|
24 11D+1 0.00062 0.00062 0.00000 0.00062
|
|
25 11D-1 0.00062 0.00062 0.00000 0.00062
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00247 0.00124 0.00124 0.00000
|
|
29 12D+1 0.00031 0.00031 0.00000 0.00031
|
|
30 12D-1 0.00031 0.00031 0.00000 0.00031
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00036 0.00018 0.00018 0.00000
|
|
34 13F+1 -0.00001 -0.00001 0.00000 -0.00001
|
|
35 13F-1 -0.00001 -0.00001 0.00000 -0.00001
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00056 0.00028 0.00028 0.00000
|
|
41 14F+1 -0.00003 -0.00003 0.00000 -0.00003
|
|
42 14F-1 -0.00003 -0.00003 0.00000 -0.00003
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.25571 0.12786 0.12786 0.00000
|
|
48 2S 0.41753 0.20876 0.20876 0.00000
|
|
49 3S 0.00205 0.00102 0.00102 0.00000
|
|
50 4S -0.00266 -0.00133 -0.00133 0.00000
|
|
51 5PX 0.00155 0.00155 0.00000 0.00155
|
|
52 5PY 0.00155 0.00155 0.00000 0.00155
|
|
53 5PZ 0.00977 0.00489 0.00489 0.00000
|
|
54 6PX 0.01171 0.01171 0.00000 0.01171
|
|
55 6PY 0.01171 0.01171 0.00000 0.01171
|
|
56 6PZ 0.00364 0.00182 0.00182 0.00000
|
|
57 7PX 0.00331 0.00331 0.00000 0.00331
|
|
58 7PY 0.00331 0.00331 0.00000 0.00331
|
|
59 7PZ -0.00827 -0.00413 -0.00413 0.00000
|
|
60 8D 0 0.00161 0.00081 0.00081 0.00000
|
|
61 8D+1 0.00106 0.00106 0.00000 0.00106
|
|
62 8D-1 0.00106 0.00106 0.00000 0.00106
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00134 0.00067 0.00067 0.00000
|
|
66 9D+1 0.00378 0.00378 0.00000 0.00378
|
|
67 9D-1 0.00378 0.00378 0.00000 0.00378
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 7.042831 0.233641
|
|
2 H 0.233641 0.489887
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 1.917106 0.040079
|
|
2 H 0.040079 0.002735
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.276472 1.957185
|
|
2 H 0.276472 0.042815
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 17.1444
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.6094 Tot= 1.6094
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.3216 YY= -6.3216 ZZ= -5.8293
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.1641 YY= -0.1641 ZZ= 0.3282
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2816 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.3336 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.3336 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -5.7520 YYYY= -5.7520 ZZZZ= -8.9861 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.9173 XXZZ= -2.7050 YYZZ= -2.7050
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.545634309682D+00 E-N=-1.364644232346D+02 KE= 5.490758277112D+01
|
|
Symmetry A1 KE= 5.131380580862D+01
|
|
Symmetry A2 KE= 7.752800279585D-53
|
|
Symmetry B1 KE= 1.796888481254D+00
|
|
Symmetry B2 KE= 1.796888481254D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.641158 22.139259
|
|
2 O -1.157340 1.940354
|
|
3 O -0.587689 1.577290
|
|
4 O -0.537858 1.796888
|
|
5 O -0.537858 1.796888
|
|
6 V 0.029421 0.073624
|
|
7 V 0.126495 0.208215
|
|
8 V 0.126495 0.196766
|
|
9 V 0.126698 0.196766
|
|
10 V 0.160447 0.365559
|
|
11 V 0.236296 0.404765
|
|
12 V 0.262420 0.332955
|
|
13 V 0.262420 0.332955
|
|
14 V 0.413547 0.898805
|
|
15 V 0.449349 0.505228
|
|
16 V 0.449349 0.505228
|
|
17 V 0.499715 0.662767
|
|
18 V 0.554132 0.632191
|
|
19 V 0.554132 0.632191
|
|
20 V 0.748035 1.193977
|
|
21 V 0.748035 1.424152
|
|
22 V 0.759545 1.424152
|
|
23 V 0.798272 1.575153
|
|
24 V 0.910336 0.971709
|
|
25 V 0.910336 0.971709
|
|
26 V 0.944922 1.110217
|
|
27 V 0.944922 1.110217
|
|
28 V 0.990661 1.561183
|
|
29 V 1.315594 1.941952
|
|
30 V 1.318532 1.671760
|
|
31 V 1.318532 1.671760
|
|
32 V 1.483424 1.577288
|
|
33 V 1.483424 1.577288
|
|
34 V 1.507657 1.944182
|
|
35 V 1.507657 1.944182
|
|
36 V 1.676386 1.881183
|
|
37 V 1.703809 1.849096
|
|
38 V 1.703809 1.849096
|
|
39 V 1.753425 1.860149
|
|
40 V 1.753425 1.860149
|
|
41 V 2.097167 2.773628
|
|
42 V 2.172795 3.784538
|
|
43 V 2.187462 2.702366
|
|
44 V 2.187462 2.702366
|
|
45 V 3.200030 4.441664
|
|
46 V 3.425091 7.071164
|
|
47 V 3.425091 7.071164
|
|
48 V 3.891916 4.234512
|
|
49 V 3.891916 4.234512
|
|
50 V 3.979638 7.137087
|
|
51 V 4.060176 4.740393
|
|
52 V 4.060176 4.740393
|
|
53 V 4.533150 5.700769
|
|
54 V 4.691972 5.362404
|
|
55 V 4.691972 5.362404
|
|
56 V 4.840694 5.596979
|
|
57 V 4.840694 5.596979
|
|
58 V 4.917229 6.742911
|
|
59 V 5.006207 6.874492
|
|
60 V 5.006207 6.874492
|
|
61 V 5.091482 5.820053
|
|
62 V 5.091482 5.820053
|
|
63 V 5.272988 6.931789
|
|
64 V 5.272988 6.931789
|
|
65 V 5.904602 6.820292
|
|
66 V 5.904602 6.820292
|
|
67 V 6.012838 7.914047
|
|
68 V 6.274581 9.451878
|
|
69 V 11.607261 27.943547
|
|
Total kinetic energy from orbitals= 5.850135973363D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.153599 1.153599 -2.307199
|
|
2 Atom -0.104434 -0.104434 0.208868
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -2.3072 -88.984 -31.752 -29.682 0.0000 0.0000 1.0000
|
|
1 N(14) Bbb 1.1536 44.492 15.876 14.841 1.0000 0.0000 0.0000
|
|
Bcc 1.1536 44.492 15.876 14.841 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.1044 -55.721 -19.883 -18.587 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb -0.1044 -55.721 -19.883 -18.587 0.0000 1.0000 0.0000
|
|
Bcc 0.2089 111.442 39.765 37.173 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 08:28:46 2019, MaxMem= 13421772800 cpu: 8.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1N1(3)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447
|
|
328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9744513\MP2=-55.122385
|
|
4\MP3=-55.1389798\PUHF=-54.9744513\PMP2-0=-55.1223854\MP4SDQ=-55.14037
|
|
68\CCSD=-55.1406658\CCSD(T)=-55.1450232\RMSD=3.436e-09\PG=C*V [C*(H1N1
|
|
)]\\@
|
|
|
|
|
|
ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF
|
|
WARNING.... LOWELL - AMONG MY BOOKS
|
|
Job cpu time: 0 days 0 hours 37 minutes 22.9 seconds.
|
|
File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 08:28:46 2019.
|