2019-04-01 12:09:35 +02:00
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Entering Gaussian System, Link 0=g09
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Input=BeH.inp
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Output=BeH.out
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2019-04-09 14:51:49 +02:00
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AtFile(1): Be.gbs
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AtFile(1): H.gbs
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2019-04-01 12:09:35 +02:00
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Initial command:
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2019-04-09 14:51:49 +02:00
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35804.inp" -scrdir="/mnt/beegfs/tmpdir/44040/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35805.
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2019-04-01 12:09:35 +02:00
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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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2019-04-09 14:51:49 +02:00
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9-Apr-2019
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2019-04-01 12:09:35 +02:00
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******************************************
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2019-04-09 14:51:49 +02:00
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---------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
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---------------------------------------------------------
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2019-04-01 12:09:35 +02:00
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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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2019-04-09 14:51:49 +02:00
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3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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2019-04-01 12:09:35 +02:00
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4//1;
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5/5=2,38=5/2;
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2019-04-02 11:16:28 +02:00
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8/5=-1,6=4,9=120000,10=3/1,4;
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2019-04-01 12:09:35 +02:00
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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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2019-04-09 14:51:49 +02:00
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Leave Link 1 at Tue Apr 9 11:31:12 2019, MaxMem= 0 cpu: 0.0
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2019-04-01 12:09:35 +02:00
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Be
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H 1 RBEH
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Variables:
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RBEH 1.34381
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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= 9 1
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AtmWgt= 9.0121825 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 5.2880000 0.0000000
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NMagM= -1.1779000 2.7928460
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AtZNuc= 4.0000000 1.0000000
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2019-04-09 14:51:49 +02:00
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Leave Link 101 at Tue Apr 9 11:31:12 2019, MaxMem= 33554432 cpu: 0.1
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2019-04-01 12:09:35 +02:00
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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 4 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.343807
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---------------------------------------------------------------------
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Stoichiometry BeH(2)
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Framework group C*V[C*(HBe)]
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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 4 0 0.000000 0.000000 0.268761
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2 1 0 0.000000 0.000000 -1.075046
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
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2019-04-09 14:51:49 +02:00
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Leave Link 202 at Tue Apr 9 11:31:12 2019, MaxMem= 33554432 cpu: 0.0
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2019-04-01 12:09:35 +02:00
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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2019-04-09 14:51:49 +02:00
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General basis read from cards: (5D, 7F)
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Centers: 1
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S 9 1.00
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Exponent= 6.8630000000D+03 Coefficients= 2.3600000000D-04
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Exponent= 1.0300000000D+03 Coefficients= 1.8260000000D-03
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Exponent= 2.3470000000D+02 Coefficients= 9.4520000000D-03
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Exponent= 6.6560000000D+01 Coefficients= 3.7957000000D-02
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Exponent= 2.1690000000D+01 Coefficients= 1.1996500000D-01
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Exponent= 7.7340000000D+00 Coefficients= 2.8216200000D-01
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Exponent= 2.9160000000D+00 Coefficients= 4.2740400000D-01
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Exponent= 1.1300000000D+00 Coefficients= 2.6627800000D-01
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Exponent= 1.1010000000D-01 Coefficients= -7.2750000000D-03
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S 9 1.00
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Exponent= 6.8630000000D+03 Coefficients= -4.3000000000D-05
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Exponent= 1.0300000000D+03 Coefficients= -3.3300000000D-04
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Exponent= 2.3470000000D+02 Coefficients= -1.7360000000D-03
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Exponent= 6.6560000000D+01 Coefficients= -7.0120000000D-03
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Exponent= 2.1690000000D+01 Coefficients= -2.3126000000D-02
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Exponent= 7.7340000000D+00 Coefficients= -5.8138000000D-02
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Exponent= 2.9160000000D+00 Coefficients= -1.1455600000D-01
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Exponent= 1.1300000000D+00 Coefficients= -1.3590800000D-01
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Exponent= 1.1010000000D-01 Coefficients= 5.7744100000D-01
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S 1 1.00
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Exponent= 2.5770000000D-01 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 4.4090000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 4.6040000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 1.6170000000D+00 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 7.4360000000D+00 Coefficients= 1.0736000000D-02
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Exponent= 1.5770000000D+00 Coefficients= 6.2854000000D-02
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Exponent= 4.3520000000D-01 Coefficients= 2.4818000000D-01
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P 1 1.00
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Exponent= 1.4380000000D-01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 4.9940000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.4497000000D+01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 3.7870000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 3.4800000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.8030000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 9.1830000000D+00 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 3.2500000000D-01 Coefficients= 1.0000000000D+00
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****
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Centers: 2
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S 3 1.00
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Exponent= 3.3870000000D+01 Coefficients= 6.0680000000D-03
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Exponent= 5.0950000000D+00 Coefficients= 4.5308000000D-02
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Exponent= 1.1590000000D+00 Coefficients= 2.0282200000D-01
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S 1 1.00
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Exponent= 3.2580000000D-01 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 1.0270000000D-01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.4070000000D+00 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 3.8800000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.0570000000D+00 Coefficients= 1.0000000000D+00
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****
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2019-04-01 12:09:35 +02:00
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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2019-04-09 14:51:49 +02:00
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Ernie: 3 primitive shells out of 41 were deleted.
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2019-04-01 12:09:35 +02:00
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
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0.6863000000D+04 0.2378487177D-03
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0.1030000000D+04 0.1840300287D-02
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0.2347000000D+03 0.9525866910D-02
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0.6656000000D+02 0.3825311494D-01
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0.2169000000D+02 0.1208886148D+00
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0.7734000000D+01 0.2842867166D+00
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0.2916000000D+01 0.4302852592D+00
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0.1130000000D+01 0.2672517088D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813
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0.2347000000D+03 -0.2265484465D-04
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0.6656000000D+02 -0.1659512842D-03
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0.2169000000D+02 -0.2303610689D-02
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0.7734000000D+01 -0.1232783480D-01
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0.2916000000D+01 -0.6755400228D-01
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0.1130000000D+01 -0.1611681351D+00
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0.1101000000D+00 0.1063004003D+01
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813
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0.2577000000D+00 0.1000000000D+01
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Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813
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0.4409000000D-01 0.1000000000D+01
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2019-04-09 14:51:49 +02:00
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Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813
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0.4604000000D+01 0.1000000000D+01
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Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.507885565813
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0.1617000000D+01 0.1000000000D+01
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Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813
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2019-04-01 12:09:35 +02:00
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0.7436000000D+01 0.3654877802D-01
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0.1577000000D+01 0.2139751205D+00
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0.4352000000D+00 0.8448841030D+00
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2019-04-09 14:51:49 +02:00
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Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.507885565813
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2019-04-01 12:09:35 +02:00
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0.1438000000D+00 0.1000000000D+01
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2019-04-09 14:51:49 +02:00
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Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.507885565813
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2019-04-01 12:09:35 +02:00
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0.4994000000D-01 0.1000000000D+01
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2019-04-09 14:51:49 +02:00
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Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.507885565813
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0.1449700000D+02 0.1000000000D+01
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Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.507885565813
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0.3787000000D+01 0.1000000000D+01
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Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.507885565813
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2019-04-01 12:09:35 +02:00
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0.3480000000D+00 0.1000000000D+01
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2019-04-09 14:51:49 +02:00
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Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.507885565813
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2019-04-01 12:09:35 +02:00
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0.1803000000D+00 0.1000000000D+01
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2019-04-09 14:51:49 +02:00
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Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.507885565813
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0.9183000000D+01 0.1000000000D+01
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Atom Be1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.507885565813
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2019-04-01 12:09:35 +02:00
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0.3250000000D+00 0.1000000000D+01
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2019-04-09 14:51:49 +02:00
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Atom H2 Shell 16 S 3 bf 44 - 44 0.000000000000 0.000000000000 -2.031542263251
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2019-04-01 12:09:35 +02:00
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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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2019-04-09 14:51:49 +02:00
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|
|
Atom H2 Shell 17 S 1 bf 45 - 45 0.000000000000 0.000000000000 -2.031542263251
|
2019-04-01 12:09:35 +02:00
|
|
|
0.3258000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom H2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.031542263251
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1027000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom H2 Shell 19 P 1 bf 47 - 49 0.000000000000 0.000000000000 -2.031542263251
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1407000000D+01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom H2 Shell 20 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.031542263251
|
2019-04-01 12:09:35 +02:00
|
|
|
0.3880000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom H2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.031542263251
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1057000000D+01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
There are 31 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
|
|
There are 5 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
|
|
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
|
|
There are 14 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
|
|
There are 26 symmetry adapted basis functions of A1 symmetry.
|
|
|
|
There are 5 symmetry adapted basis functions of A2 symmetry.
|
|
|
|
There are 13 symmetry adapted basis functions of B1 symmetry.
|
|
|
|
There are 13 symmetry adapted basis functions of B2 symmetry.
|
|
|
|
57 basis functions, 85 primitive gaussians, 64 cartesian basis functions
|
2019-04-01 12:09:35 +02:00
|
|
|
3 alpha electrons 2 beta electrons
|
|
|
|
nuclear repulsion energy 1.5751579762 Hartrees.
|
|
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
|
|
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
|
|
Integral buffers will be 131072 words long.
|
|
|
|
Raffenetti 2 integral format.
|
|
|
|
Two-electron integral symmetry is turned on.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 301 at Tue Apr 9 11:31:12 2019, MaxMem= 33554432 cpu: 0.1
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
|
|
One-electron integrals computed using PRISM.
|
2019-04-09 14:51:49 +02:00
|
|
|
NBasis= 57 RedAO= T EigKep= 1.02D-02 NBF= 26 5 13 13
|
|
|
|
NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 26 5 13 13
|
|
|
|
Leave Link 302 at Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.1
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
|
|
DipDrv: MaxL=1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 303 at Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.0
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
|
|
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
|
|
Petite list used in FoFCou.
|
2019-04-09 14:51:49 +02:00
|
|
|
Harris En= -15.1161526938034
|
2019-04-01 12:09:35 +02:00
|
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
|
|
Initial guess orbital symmetries:
|
|
|
|
Occupied (SG) (SG) (SG)
|
2019-04-09 14:51:49 +02:00
|
|
|
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA)
|
|
|
|
(DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI)
|
|
|
|
(DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (DLTA)
|
|
|
|
(DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
|
|
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
2019-04-01 12:09:35 +02:00
|
|
|
The electronic state of the initial guess is 2-SG.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 401 at Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.1
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
|
|
Restricted open shell SCF:
|
|
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
|
|
Integral symmetry usage will be decided dynamically.
|
2019-04-09 14:51:49 +02:00
|
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3365631.
|
|
|
|
IVT= 31763 IEndB= 31763 NGot= 33554432 MDV= 32801193
|
|
|
|
LenX= 32801193 LenY= 32796656
|
2019-04-01 12:09:35 +02:00
|
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
|
|
Requested convergence on energy=1.00D-06.
|
|
|
|
No special actions if energy rises.
|
|
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
2019-04-09 14:51:49 +02:00
|
|
|
NMat0= 1 NMatS0= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
2019-04-01 12:09:35 +02:00
|
|
|
Petite list used in FoFCou.
|
|
|
|
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1330050667650
|
|
|
|
DIIS: error= 3.70D-02 at cycle 1 NSaved= 1.
|
|
|
|
NSaved= 1 IEnMin= 1 EnMin= -15.1330050667650 IErMin= 1 ErrMin= 3.70D-02
|
|
|
|
ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-02 BMatP= 2.89D-02
|
|
|
|
IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-Com: 0.100D+01
|
|
|
|
Coeff-En: 0.100D+01
|
|
|
|
Coeff: 0.100D+01
|
|
|
|
Gap= 0.158 Goal= None Shift= 0.000
|
|
|
|
GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
|
|
Damping current iteration by 5.00D-01
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=4.57D-03 MaxDP=1.34D-01 OVMax= 1.43D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1412360788166 Delta-E= -0.008231012052 Rises=F Damp=T
|
|
|
|
DIIS: error= 1.86D-02 at cycle 2 NSaved= 2.
|
|
|
|
NSaved= 2 IEnMin= 2 EnMin= -15.1412360788166 IErMin= 2 ErrMin= 1.86D-02
|
|
|
|
ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-03 BMatP= 2.89D-02
|
|
|
|
IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01
|
|
|
|
Coeff-Com: -0.916D+00 0.192D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
|
|
Coeff: -0.746D+00 0.175D+01
|
|
|
|
Gap= 0.120 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=3.21D-03 MaxDP=1.04D-01 DE=-8.23D-03 OVMax= 1.10D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1491236859457 Delta-E= -0.007887607129 Rises=F Damp=F
|
|
|
|
DIIS: error= 7.41D-03 at cycle 3 NSaved= 3.
|
|
|
|
NSaved= 3 IEnMin= 3 EnMin= -15.1491236859457 IErMin= 3 ErrMin= 7.41D-03
|
|
|
|
ErrMax= 7.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-04 BMatP= 7.53D-03
|
|
|
|
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02
|
|
|
|
Coeff-Com: -0.503D+00 0.931D+00 0.572D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff: -0.466D+00 0.862D+00 0.604D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.125 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=3.12D-03 MaxDP=1.18D-01 DE=-7.89D-03 OVMax= 6.73D-02
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1518658420407 Delta-E= -0.002742156095 Rises=F Damp=F
|
|
|
|
DIIS: error= 4.08D-03 at cycle 4 NSaved= 4.
|
|
|
|
NSaved= 4 IEnMin= 4 EnMin= -15.1518658420407 IErMin= 4 ErrMin= 4.08D-03
|
|
|
|
ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 9.67D-04
|
|
|
|
IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02
|
|
|
|
Coeff-Com: -0.290D+00 0.538D+00 0.612D-01 0.690D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff: -0.278D+00 0.516D+00 0.587D-01 0.703D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=5.42D-04 MaxDP=1.53D-02 DE=-2.74D-03 OVMax= 1.56D-02
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1521898754401 Delta-E= -0.000324033399 Rises=F Damp=F
|
|
|
|
DIIS: error= 2.57D-03 at cycle 5 NSaved= 5.
|
|
|
|
NSaved= 5 IEnMin= 5 EnMin= -15.1521898754401 IErMin= 5 ErrMin= 2.57D-03
|
|
|
|
ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-05 BMatP= 1.68D-04
|
|
|
|
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02
|
|
|
|
Coeff-Com: 0.350D-01-0.604D-01-0.125D+00-0.134D+01 0.249D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff: 0.341D-01-0.588D-01-0.122D+00-0.131D+01 0.246D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.08D-03 MaxDP=2.99D-02 DE=-3.24D-04 OVMax= 3.10D-02
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1523976823954 Delta-E= -0.000207806955 Rises=F Damp=F
|
|
|
|
DIIS: error= 2.54D-04 at cycle 6 NSaved= 6.
|
|
|
|
NSaved= 6 IEnMin= 6 EnMin= -15.1523976823954 IErMin= 6 ErrMin= 2.54D-04
|
|
|
|
ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 6.55D-05
|
|
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
|
|
|
|
Coeff-Com: 0.218D-02-0.552D-02 0.421D-01-0.418D-01 0.376D-01 0.965D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff: 0.218D-02-0.550D-02 0.420D-01-0.417D-01 0.375D-01 0.966D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.127 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.65D-04 MaxDP=4.34D-03 DE=-2.08D-04 OVMax= 4.27D-03
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1524026218172 Delta-E= -0.000004939422 Rises=F Damp=F
|
|
|
|
DIIS: error= 1.44D-05 at cycle 7 NSaved= 7.
|
|
|
|
NSaved= 7 IEnMin= 7 EnMin= -15.1524026218172 IErMin= 7 ErrMin= 1.44D-05
|
|
|
|
ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 1.45D-06
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: 0.739D-03-0.131D-02-0.466D-03 0.396D-01-0.583D-01 0.399D-01
|
|
|
|
Coeff-Com: 0.980D+00
|
|
|
|
Coeff: 0.739D-03-0.131D-02-0.466D-03 0.396D-01-0.583D-01 0.399D-01
|
|
|
|
Coeff: 0.980D+00
|
|
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
|
|
|
RMSDP=7.81D-06 MaxDP=3.46D-04 DE=-4.94D-06 OVMax= 1.88D-04
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1524026347596 Delta-E= -0.000000012942 Rises=F Damp=F
|
|
|
|
DIIS: error= 3.80D-06 at cycle 8 NSaved= 8.
|
|
|
|
NSaved= 8 IEnMin= 8 EnMin= -15.1524026347596 IErMin= 8 ErrMin= 3.80D-06
|
|
|
|
ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 4.50D-09
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: -0.130D-03 0.227D-03 0.186D-03-0.580D-02 0.836D-02-0.188D-01
|
|
|
|
Coeff-Com: -0.235D+00 0.125D+01
|
|
|
|
Coeff: -0.130D-03 0.227D-03 0.186D-03-0.580D-02 0.836D-02-0.188D-01
|
|
|
|
Coeff: -0.235D+00 0.125D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.77D-06 MaxDP=4.22D-05 DE=-1.29D-08 OVMax= 5.12D-05
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1524026358821 Delta-E= -0.000000001123 Rises=F Damp=F
|
|
|
|
DIIS: error= 9.13D-07 at cycle 9 NSaved= 9.
|
|
|
|
NSaved= 9 IEnMin= 9 EnMin= -15.1524026358821 IErMin= 9 ErrMin= 9.13D-07
|
|
|
|
ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.40D-10
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: -0.499D-04 0.839D-04 0.174D-03-0.166D-02 0.184D-02 0.103D-02
|
|
|
|
Coeff-Com: -0.388D-01-0.527D-01 0.109D+01
|
|
|
|
Coeff: -0.499D-04 0.839D-04 0.174D-03-0.166D-02 0.184D-02 0.103D-02
|
|
|
|
Coeff: -0.388D-01-0.527D-01 0.109D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=2.11D-07 MaxDP=5.88D-06 DE=-1.12D-09 OVMax= 7.59D-06
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1524026359237 Delta-E= -0.000000000042 Rises=F Damp=F
|
|
|
|
DIIS: error= 3.42D-07 at cycle 10 NSaved= 10.
|
|
|
|
NSaved=10 IEnMin=10 EnMin= -15.1524026359237 IErMin=10 ErrMin= 3.42D-07
|
|
|
|
ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.32D-11
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: 0.642D-05-0.990D-05-0.423D-04 0.210D-03-0.315D-03 0.390D-04
|
|
|
|
Coeff-Com: 0.629D-02 0.325D-03-0.133D+00 0.113D+01
|
|
|
|
Coeff: 0.642D-05-0.990D-05-0.423D-04 0.210D-03-0.315D-03 0.390D-04
|
|
|
|
Coeff: 0.629D-02 0.325D-03-0.133D+00 0.113D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.80D-07 MaxDP=4.56D-06 DE=-4.15D-11 OVMax= 4.78D-06
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1524026359286 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
|
|
DIIS: error= 5.21D-08 at cycle 11 NSaved= 11.
|
|
|
|
NSaved=11 IEnMin=11 EnMin= -15.1524026359286 IErMin=11 ErrMin= 5.21D-08
|
|
|
|
ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.51D-12
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: 0.340D-06-0.860D-06 0.555D-05 0.122D-04 0.862D-05-0.402D-04
|
|
|
|
Coeff-Com: 0.313D-03 0.909D-03-0.623D-02-0.157D+00 0.116D+01
|
|
|
|
Coeff: 0.340D-06-0.860D-06 0.555D-05 0.122D-04 0.862D-05-0.402D-04
|
|
|
|
Coeff: 0.313D-03 0.909D-03-0.623D-02-0.157D+00 0.116D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=2.83D-08 MaxDP=7.15D-07 DE=-4.95D-12 OVMax= 7.18D-07
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -15.1524026359288 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
|
|
DIIS: error= 1.68D-09 at cycle 12 NSaved= 12.
|
|
|
|
NSaved=12 IEnMin=12 EnMin= -15.1524026359288 IErMin=12 ErrMin= 1.68D-09
|
|
|
|
ErrMax= 1.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-17 BMatP= 4.07D-14
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: -0.556D-07 0.893D-07 0.345D-06-0.538D-05 0.920D-05-0.120D-06
|
|
|
|
Coeff-Com: -0.186D-03-0.204D-03 0.250D-02-0.174D-01 0.281D-01 0.987D+00
|
|
|
|
Coeff: -0.556D-07 0.893D-07 0.345D-06-0.538D-05 0.920D-05-0.120D-06
|
|
|
|
Coeff: -0.186D-03-0.204D-03 0.250D-02-0.174D-01 0.281D-01 0.987D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.05D-09 MaxDP=2.79D-08 DE=-1.35D-13 OVMax= 2.53D-08
|
2019-04-01 12:09:35 +02:00
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
SCF Done: E(ROHF) = -15.1524026359 A.U. after 12 cycles
|
|
|
|
NFock= 12 Conv=0.11D-08 -V/T= 2.0003
|
2019-04-01 12:09:35 +02:00
|
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
|
|
<L.S>= 0.000000000000E+00
|
2019-04-09 14:51:49 +02:00
|
|
|
KE= 1.514826470256D+01 PE=-3.793243035195D+01 EE= 6.056605037239D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Annihilation of the first spin contaminant:
|
|
|
|
S**2 before annihilation 0.7500, after 0.7500
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 502 at Tue Apr 9 11:31:14 2019, MaxMem= 33554432 cpu: 0.5
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
|
|
Petite list used in FoFCou.
|
|
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
2019-04-09 14:51:49 +02:00
|
|
|
Range of M.O.s used for correlation: 1 57
|
|
|
|
NBasis= 57 NAE= 3 NBE= 2 NFC= 0 NFV= 0
|
|
|
|
NROrb= 57 NOA= 3 NOB= 2 NVA= 54 NVB= 55
|
|
|
|
Singles contribution to E2= -0.1559972053D-03
|
|
|
|
Leave Link 801 at Tue Apr 9 11:31:15 2019, MaxMem= 33554432 cpu: 0.3
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
|
|
Semi-Direct transformation.
|
2019-04-09 14:51:49 +02:00
|
|
|
ModeAB= 2 MOrb= 3 LenV= 33268392
|
|
|
|
LASXX= 71061 LTotXX= 71061 LenRXX= 71061
|
|
|
|
LTotAB= 77019 MaxLAS= 355680 LenRXY= 355680
|
|
|
|
NonZer= 377226 LenScr= 1048576 LnRSAI= 0
|
|
|
|
LnScr1= 0 LExtra= 0 Total= 1475317
|
2019-04-01 12:09:35 +02:00
|
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
|
|
DoSDTr: NPSUse= 1
|
2019-04-02 11:16:28 +02:00
|
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
2019-04-01 12:09:35 +02:00
|
|
|
(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.
|
2019-04-09 14:51:49 +02:00
|
|
|
ModeAB= 2 MOrb= 2 LenV= 33268392
|
|
|
|
LASXX= 47957 LTotXX= 47957 LenRXX= 237120
|
|
|
|
LTotAB= 45891 MaxLAS= 237120 LenRXY= 45891
|
|
|
|
NonZer= 251484 LenScr= 720896 LnRSAI= 0
|
|
|
|
LnScr1= 0 LExtra= 0 Total= 1003907
|
2019-04-01 12:09:35 +02:00
|
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
|
|
DoSDTr: NPSUse= 1
|
2019-04-02 11:16:28 +02:00
|
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
2019-04-01 12:09:35 +02:00
|
|
|
(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):
|
2019-04-09 14:51:49 +02:00
|
|
|
alpha-alpha T2 = 0.9957769215D-03 E2= -0.2494919073D-02
|
|
|
|
alpha-beta T2 = 0.1568762576D-01 E2= -0.7095505957D-01
|
|
|
|
beta-beta T2 = 0.3828064829D-04 E2= -0.3963227191D-03
|
|
|
|
ANorm= 0.1008411091D+01
|
|
|
|
E2 = -0.7400229856D-01 EUMP2 = -0.15226404934492D+02
|
2019-04-01 12:09:35 +02:00
|
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
E(PUHF)= -0.15152402636D+02 E(PMP2)= -0.15226404934D+02
|
|
|
|
Leave Link 804 at Tue Apr 9 11:31:16 2019, MaxMem= 33554432 cpu: 0.7
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
|
|
CIDS: MDV= 33554432.
|
|
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
|
|
Using original routines for 1st iteration, S=T.
|
|
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
2019-04-09 14:51:49 +02:00
|
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3313708.
|
2019-04-01 12:09:35 +02:00
|
|
|
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
|
2019-04-09 14:51:49 +02:00
|
|
|
NMat0= 1 NMatS0= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
2019-04-01 12:09:35 +02:00
|
|
|
Petite list used in FoFCou.
|
|
|
|
CCSD(T)
|
|
|
|
=======
|
|
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
|
|
Iteration Nr. 1
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
MP4(R+Q)= 0.10603387D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
Maximum subspace dimension= 5
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 4.7955169D-03 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0733927232
|
|
|
|
E3= -0.99861514D-02 EROMP3= -0.15236391086D+02
|
|
|
|
E4(SDQ)= -0.21179128D-02 ROMP4(SDQ)= -0.15238508999D+02
|
2019-04-01 12:09:35 +02:00
|
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
2019-04-09 14:51:49 +02:00
|
|
|
DE(Corr)= -0.73387563E-01 E(Corr)= -15.225790199
|
|
|
|
NORM(A)= 0.10081029D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 2
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 6.6486599D-02 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0742771286
|
|
|
|
DE(Corr)= -0.83248582E-01 E(CORR)= -15.235651218 Delta=-9.86D-03
|
|
|
|
NORM(A)= 0.10084577D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 3
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 6.2706518D-02 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0789417591
|
|
|
|
DE(Corr)= -0.83466733E-01 E(CORR)= -15.235869369 Delta=-2.18D-04
|
|
|
|
NORM(A)= 0.10108892D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 4
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 4.0945457D-02 conv= 1.00D-05.
|
|
|
|
RLE energy= 0.0135824390
|
|
|
|
DE(Corr)= -0.84762423E-01 E(CORR)= -15.237165059 Delta=-1.30D-03
|
|
|
|
NORM(A)= 0.10855554D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 5
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 4.5021490D-01 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0776349653
|
|
|
|
DE(Corr)= -0.54999913E-01 E(CORR)= -15.207402549 Delta= 2.98D-02
|
|
|
|
NORM(A)= 0.10109796D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 6
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 4.4765806D-02 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0879450521
|
|
|
|
DE(Corr)= -0.84629186E-01 E(CORR)= -15.237031822 Delta=-2.96D-02
|
|
|
|
NORM(A)= 0.10192981D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 7
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 5.3518192D-03 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0873127669
|
|
|
|
DE(Corr)= -0.87545891E-01 E(CORR)= -15.239948527 Delta=-2.92D-03
|
|
|
|
NORM(A)= 0.10179471D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 8
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 5.9314416D-04 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0872679948
|
|
|
|
DE(Corr)= -0.87272648E-01 E(CORR)= -15.239675284 Delta= 2.73D-04
|
|
|
|
NORM(A)= 0.10178724D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 9
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.8247449D-04 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0872520900
|
|
|
|
DE(Corr)= -0.87256502E-01 E(CORR)= -15.239659138 Delta= 1.61D-05
|
|
|
|
NORM(A)= 0.10178379D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 10
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 4.5085096D-05 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0872474041
|
|
|
|
DE(Corr)= -0.87249519E-01 E(CORR)= -15.239652155 Delta= 6.98D-06
|
|
|
|
NORM(A)= 0.10178276D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 11
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 9.7058090D-06 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0872474356
|
|
|
|
DE(Corr)= -0.87247430E-01 E(CORR)= -15.239650066 Delta= 2.09D-06
|
|
|
|
NORM(A)= 0.10178276D+01
|
|
|
|
Iteration Nr. 12
|
|
|
|
**********************
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
|
|
Norm of the A-vectors is 3.2870023D-06 conv= 1.00D-05.
|
|
|
|
RLE energy= -0.0872474342
|
|
|
|
DE(Corr)= -0.87247427E-01 E(CORR)= -15.239650063 Delta= 2.61D-09
|
|
|
|
NORM(A)= 0.10178277D+01
|
|
|
|
CI/CC converged in 12 iterations to DelEn= 2.61D-09 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05
|
|
|
|
Largest amplitude= 3.46D-02
|
|
|
|
Time for triples= 2.95 seconds.
|
|
|
|
T4(CCSD)= -0.68069021D-03
|
|
|
|
T5(CCSD)= 0.40708003D-05
|
|
|
|
CCSD(T)= -0.15240326683D+02
|
2019-04-01 12:09:35 +02:00
|
|
|
Discarding MO integrals.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 913 at Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 4.8
|
2019-04-01 12:09:35 +02:00
|
|
|
(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)
|
|
|
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
2019-04-09 14:51:49 +02:00
|
|
|
(DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI)
|
|
|
|
(PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
|
|
|
|
(SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
|
|
|
|
(PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
|
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
2019-04-01 12:09:35 +02:00
|
|
|
The electronic state is 2-SG.
|
2019-04-09 14:51:49 +02:00
|
|
|
Alpha occ. eigenvalues -- -4.71557 -0.48343 -0.31013
|
|
|
|
Alpha virt. eigenvalues -- 0.04259 0.04259 0.11780 0.15720 0.24345
|
|
|
|
Alpha virt. eigenvalues -- 0.24345 0.26222 0.44249 0.44249 0.45956
|
|
|
|
Alpha virt. eigenvalues -- 0.45956 0.50284 0.74321 0.77326 0.84165
|
|
|
|
Alpha virt. eigenvalues -- 0.96775 0.96775 1.06733 1.06733 1.28468
|
|
|
|
Alpha virt. eigenvalues -- 1.28468 1.29072 1.29072 1.36415 1.36415
|
|
|
|
Alpha virt. eigenvalues -- 1.37162 1.37162 1.42386 1.58694 1.60927
|
|
|
|
Alpha virt. eigenvalues -- 1.60927 1.79247 3.06205 3.69223 3.69223
|
|
|
|
Alpha virt. eigenvalues -- 3.99785 3.99785 4.22054 4.35731 4.35731
|
|
|
|
Alpha virt. eigenvalues -- 4.62184 5.71530 6.80681 6.80681 8.04562
|
|
|
|
Alpha virt. eigenvalues -- 26.93207 26.93207 26.94334 26.94334 26.96124
|
|
|
|
Alpha virt. eigenvalues -- 32.35664 35.89908 35.89908 36.65092
|
2019-04-01 12:09:35 +02:00
|
|
|
Molecular Orbital Coefficients:
|
|
|
|
1 2 3 4 5
|
|
|
|
O O O V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- -4.71557 -0.48343 -0.31013 0.04259 0.04259
|
|
|
|
1 1 Be 1S 0.99192 -0.12394 -0.12635 0.00000 0.00000
|
|
|
|
2 2S -0.00816 0.22235 0.45709 0.00000 0.00000
|
|
|
|
3 3S 0.02015 0.14018 0.15681 0.00000 0.00000
|
|
|
|
4 4S 0.00204 0.02925 0.23435 0.00000 0.00000
|
|
|
|
5 5S -0.00075 -0.00249 0.00262 0.00000 0.00000
|
|
|
|
6 6S -0.00007 -0.01985 0.01034 0.00000 0.00000
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.16525 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.16525
|
|
|
|
9 7PZ 0.00121 -0.13492 0.20065 0.00000 0.00000
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.10221 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.10221
|
|
|
|
12 8PZ -0.00045 -0.13597 0.34456 0.00000 0.00000
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.85512 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.85512
|
|
|
|
15 9PZ 0.00020 -0.01432 0.17159 0.00000 0.00000
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
|
|
18 10PZ -0.00002 -0.00026 0.00034 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 -0.00222 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00222
|
|
|
|
21 11PZ 0.00067 -0.00085 -0.00019 0.00000 0.00000
|
|
|
|
22 12D 0 -0.00012 0.02510 0.00413 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00099 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00099
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00035 0.01461 0.01735 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.01521 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.01521
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 -0.00015 0.00034 0.00005 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 -0.00005 -0.00508 0.00001 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.00469 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00469
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00075 0.17573 -0.05150 0.00000 0.00000
|
|
|
|
45 2S 0.00120 0.29706 -0.09593 0.00000 0.00000
|
|
|
|
46 3S 0.00045 0.22783 -0.06827 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00393 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00393
|
|
|
|
49 4PZ 0.00054 0.00650 -0.00099 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.01867 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.01867
|
|
|
|
52 5PZ 0.00056 0.02030 -0.00171 0.00000 0.00000
|
|
|
|
53 6D 0 0.00045 0.00312 -0.00035 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00234 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00234
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
6 7 8 9 10
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.11780 0.15720 0.24345 0.24345 0.26222
|
|
|
|
1 1 Be 1S 0.03074 -0.04303 0.00000 0.00000 0.01106
|
|
|
|
2 2S -1.06471 1.71525 0.00000 0.00000 -2.10070
|
|
|
|
3 3S 0.12243 -0.18966 0.00000 0.00000 -0.03189
|
|
|
|
4 4S 2.21321 -0.89376 0.00000 0.00000 -0.72743
|
|
|
|
5 5S -0.01493 0.01986 0.00000 0.00000 -0.05424
|
|
|
|
6 6S -0.16318 0.27716 0.00000 0.00000 -0.29804
|
|
|
|
7 7PX 0.00000 0.00000 0.16570 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.16570 0.00000
|
|
|
|
9 7PZ 0.02890 0.06290 0.00000 0.00000 0.18860
|
|
|
|
10 8PX 0.00000 0.00000 1.23610 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 1.23610 0.00000
|
|
|
|
12 8PZ 0.10615 0.41033 0.00000 0.00000 2.01186
|
|
|
|
13 9PX 0.00000 0.00000 -1.12655 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 -1.12655 0.00000
|
|
|
|
15 9PZ -1.18505 -1.39085 0.00000 0.00000 0.31845
|
|
|
|
16 10PX 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
|
|
18 10PZ 0.00016 -0.00006 0.00000 0.00000 0.00053
|
|
|
|
19 11PX 0.00000 0.00000 0.01748 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.01748 0.00000
|
|
|
|
21 11PZ -0.00177 0.00509 0.00000 0.00000 -0.00293
|
|
|
|
22 12D 0 -0.10327 -0.05585 0.00000 0.00000 -0.18230
|
|
|
|
23 12D+1 0.00000 0.00000 0.00356 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00356 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.06620 0.06289 0.00000 0.00000 -0.25803
|
|
|
|
28 13D+1 0.00000 0.00000 -0.00668 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.00668 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 -0.00014 -0.00007 0.00000 0.00000 0.00034
|
|
|
|
33 14D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.03835 0.00652 0.00000 0.00000 0.15704
|
|
|
|
38 15F+1 0.00000 0.00000 0.00512 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00512 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -0.06594 -0.04509 0.00000 0.00000 0.00619
|
|
|
|
45 2S 0.19943 0.02781 0.00000 0.00000 0.70040
|
|
|
|
46 3S -1.37481 -1.01242 0.00000 0.00000 3.15178
|
|
|
|
47 4PX 0.00000 0.00000 0.00463 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00463 0.00000
|
|
|
|
49 4PZ 0.00253 0.00237 0.00000 0.00000 -0.03501
|
|
|
|
50 5PX 0.00000 0.00000 -0.00181 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 -0.00181 0.00000
|
|
|
|
52 5PZ 0.03503 0.01087 0.00000 0.00000 0.45064
|
|
|
|
53 6D 0 0.00331 0.00479 0.00000 0.00000 0.02508
|
|
|
|
54 6D+1 0.00000 0.00000 -0.00356 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 -0.00356 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
11 12 13 14 15
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.44249 0.44249 0.45956 0.45956 0.50284
|
|
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.00385
|
|
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.86765
|
|
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.23267
|
|
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.47684
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.02732
|
|
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.11645
|
|
|
|
7 7PX 0.00074 0.00000 0.00000 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00074 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
|
|
10 8PX -0.00413 0.00000 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 -0.00413 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.63319
|
|
|
|
13 9PX -0.00723 0.00000 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 -0.00723 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.29236
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
|
|
19 11PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00345
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.21177
|
|
|
|
23 12D+1 -0.32417 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 -0.32417 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 -0.34683 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.34683 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.38665
|
|
|
|
28 13D+1 1.26236 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 1.26236 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 1.26934 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 1.26934 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00088
|
|
|
|
33 14D+1 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00070 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.06887
|
|
|
|
38 15F+1 -0.02406 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 -0.02406 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00568 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00568 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.10225
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 -0.30980
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 3.67667
|
|
|
|
47 4PX -0.01139 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 -0.01139 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 -0.03162
|
|
|
|
50 5PX 0.02224 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.02224 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.21123
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01434
|
|
|
|
54 6D+1 -0.00108 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 -0.00108 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 -0.00210 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 -0.00210 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
16 17 18 19 20
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.74321 0.77326 0.84165 0.96775 0.96775
|
|
|
|
1 1 Be 1S 0.29200 0.02739 -0.27274 0.00000 0.00000
|
|
|
|
2 2S 5.02932 -1.40603 -1.48437 0.00000 0.00000
|
|
|
|
3 3S -1.67404 0.18001 2.36942 0.00000 0.00000
|
|
|
|
4 4S -0.68385 0.18279 0.94919 0.00000 0.00000
|
|
|
|
5 5S 0.12590 -0.03194 0.02155 0.00000 0.00000
|
|
|
|
6 6S 0.95497 -0.19603 -0.57415 0.00000 0.00000
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -1.42597
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 -1.42597 0.00000
|
|
|
|
9 7PZ 0.29524 0.08046 0.73104 0.00000 0.00000
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 1.58593
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 1.58593 0.00000
|
|
|
|
12 8PZ -3.33324 1.58019 -2.15949 0.00000 0.00000
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.63942
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 -0.63942 0.00000
|
|
|
|
15 9PZ 0.00751 -0.11724 0.49255 0.00000 0.00000
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00109
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00109 0.00000
|
|
|
|
18 10PZ -0.00117 -0.00010 -0.00010 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.08737
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.08737 0.00000
|
|
|
|
21 11PZ 0.00738 0.01318 -0.03116 0.00000 0.00000
|
|
|
|
22 12D 0 0.58443 0.39846 0.32127 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.02423
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.02423 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 1.27160 -1.77076 0.39623 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.06759
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.06759 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 -0.00006 -0.00001 -0.00010 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 -0.52585 0.04451 -0.23685 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.02815
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.02815 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.10731 0.05696 0.04112 0.00000 0.00000
|
|
|
|
45 2S -2.83760 2.38386 -1.36327 0.00000 0.00000
|
|
|
|
46 3S -2.16474 -0.06738 -0.49553 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.01007
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.01007 0.00000
|
|
|
|
49 4PZ 0.02830 0.01417 0.02345 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 -0.15635
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 -0.15635 0.00000
|
|
|
|
52 5PZ -1.33136 -0.14472 -0.69367 0.00000 0.00000
|
|
|
|
53 6D 0 -0.05428 -0.01965 -0.04479 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02472
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 -0.02472 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
21 22 23 24 25
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 1.06733 1.06733 1.28468 1.28468 1.29072
|
2019-04-01 12:09:35 +02:00
|
|
|
1 1 Be 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
|
2019-04-09 14:51:49 +02:00
|
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
7 7PX 0.00000 -0.09009 0.00000 0.00000 0.00000
|
|
|
|
8 7PY -0.09009 0.00000 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
10 8PX 0.00000 -0.37897 0.00000 0.00000 0.00000
|
|
|
|
11 8PY -0.37897 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
13 9PX 0.00000 0.01695 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.01695 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
16 10PX 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
|
|
17 10PY -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00206 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00206 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 -0.20668 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 -0.20668 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.10017
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.77602 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.77602 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.07804
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 -0.00035 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.24747 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.24747 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.99729
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 -0.09894 0.00000 0.00000 0.00000
|
|
|
|
48 4PY -0.09894 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 1.16022 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 1.16022 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 -0.02360 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 -0.02360 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00453
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
26 27 28 29 30
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 1.29072 1.36415 1.36415 1.37162 1.37162
|
|
|
|
1 1 Be 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
7 7PX 0.00000 0.00000 -0.01299 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 -0.01299 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
10 8PX 0.00000 0.00000 0.05815 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.05815 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
13 9PX 0.00000 0.00000 -0.01031 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 -0.01031 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
16 10PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00079 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00079 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 1.70028 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 1.70028 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 1.75708
|
|
|
|
26 12D-2 0.10017 0.00000 0.00000 1.75708 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 -1.29699 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 -1.29699 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -1.26680
|
|
|
|
31 13D-2 -0.07804 0.00000 0.00000 -1.26680 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00326 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00326 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00333
|
|
|
|
36 14D-2 0.00018 0.00000 0.00000 0.00333 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.28342 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.28342 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.05305
|
|
|
|
41 15F-2 0.99729 0.00000 0.00000 -0.05305 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 -0.02016 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 -0.02016 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 -0.10581 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 -0.10581 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 -0.01019 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 -0.01019 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00963
|
|
|
|
57 6D-2 -0.00453 0.00000 0.00000 0.00963 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
31 32 33 34 35
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 1.42386 1.58694 1.60927 1.60927 1.79247
|
|
|
|
1 1 Be 1S 0.00369 -0.02608 0.00000 0.00000 0.11078
|
|
|
|
2 2S -1.28868 -2.00979 0.00000 0.00000 -2.40456
|
|
|
|
3 3S -0.39013 0.41186 0.00000 0.00000 -1.83735
|
|
|
|
4 4S -0.72830 0.17679 0.00000 0.00000 0.09072
|
|
|
|
5 5S -0.04258 -0.05705 0.00000 0.00000 -0.09234
|
|
|
|
6 6S -0.15402 -0.30401 0.00000 0.00000 -0.12314
|
|
|
|
7 7PX 0.00000 0.00000 -0.01524 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 -0.01524 0.00000
|
|
|
|
9 7PZ 0.41575 -0.11876 0.00000 0.00000 1.60924
|
|
|
|
10 8PX 0.00000 0.00000 -0.64792 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 -0.64792 0.00000
|
|
|
|
12 8PZ 0.95359 2.04200 0.00000 0.00000 2.93416
|
|
|
|
13 9PX 0.00000 0.00000 0.08278 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.08278 0.00000
|
|
|
|
15 9PZ 0.68256 -0.06053 0.00000 0.00000 -0.15978
|
|
|
|
16 10PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
|
|
18 10PZ -0.00023 0.00054 0.00000 0.00000 -0.00163
|
|
|
|
19 11PX 0.00000 0.00000 -0.00435 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00435 0.00000
|
|
|
|
21 11PZ -0.02847 0.01335 0.00000 0.00000 -0.09447
|
|
|
|
22 12D 0 1.40695 0.33479 0.00000 0.00000 -2.00264
|
|
|
|
23 12D+1 0.00000 0.00000 0.45633 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.45633 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 -1.71024 -1.70949 0.00000 0.00000 -0.60524
|
|
|
|
28 13D+1 0.00000 0.00000 0.51370 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.51370 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00301 0.00068 0.00000 0.00000 -0.00145
|
|
|
|
33 14D+1 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00081 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.10677 1.49081 0.00000 0.00000 1.03258
|
|
|
|
38 15F+1 0.00000 0.00000 -1.34632 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 -1.34632 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.13372 -0.09763 0.00000 0.00000 0.09276
|
|
|
|
45 2S 0.23773 2.92391 0.00000 0.00000 4.56361
|
|
|
|
46 3S 2.58801 0.31014 0.00000 0.00000 1.25983
|
|
|
|
47 4PX 0.00000 0.00000 -0.09825 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 -0.09825 0.00000
|
|
|
|
49 4PZ -0.07551 0.09058 0.00000 0.00000 -0.12217
|
|
|
|
50 5PX 0.00000 0.00000 1.59738 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 1.59738 0.00000
|
|
|
|
52 5PZ 0.94592 -0.06862 0.00000 0.00000 2.68568
|
|
|
|
53 6D 0 -0.04487 0.04039 0.00000 0.00000 0.06860
|
|
|
|
54 6D+1 0.00000 0.00000 0.07320 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.07320 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
36 37 38 39 40
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 3.06205 3.69223 3.69223 3.99785 3.99785
|
|
|
|
1 1 Be 1S 0.00544 0.00000 0.00000 0.00000 0.00000
|
|
|
|
2 2S -1.43463 0.00000 0.00000 0.00000 0.00000
|
|
|
|
3 3S -0.43030 0.00000 0.00000 0.00000 0.00000
|
|
|
|
4 4S 0.39680 0.00000 0.00000 0.00000 0.00000
|
|
|
|
5 5S -0.03564 0.00000 0.00000 0.00000 0.00000
|
|
|
|
6 6S -0.17561 0.00000 0.00000 0.00000 0.00000
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.08578
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 -0.08578 0.00000
|
|
|
|
9 7PZ 0.42742 0.00000 0.00000 0.00000 0.00000
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.07462
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 -0.07462 0.00000
|
|
|
|
12 8PZ 1.68099 0.00000 0.00000 0.00000 0.00000
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.05884
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.05884 0.00000
|
|
|
|
15 9PZ -0.31435 0.00000 0.00000 0.00000 0.00000
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00361
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00361 0.00000
|
|
|
|
18 10PZ -0.00213 0.00000 0.00000 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.05592
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 -0.05592 0.00000
|
|
|
|
21 11PZ -0.01327 0.00000 0.00000 0.00000 0.00000
|
|
|
|
22 12D 0 -0.17936 0.00000 0.00000 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.56906
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.56906 0.00000
|
|
|
|
25 12D+2 0.00000 -0.08261 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 -0.08261 0.00000 0.00000
|
|
|
|
27 13D 0 -0.87280 0.00000 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.30085
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.30085 0.00000
|
|
|
|
30 13D+2 0.00000 -0.04489 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 -0.04489 0.00000 0.00000
|
|
|
|
32 14D 0 0.00093 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00171
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00171 0.00000
|
|
|
|
35 14D+2 0.00000 -0.00045 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 -0.00045 0.00000 0.00000
|
|
|
|
37 15F 0 0.17960 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.30260
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.30260 0.00000
|
|
|
|
40 15F+2 0.00000 0.26550 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.26550 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -1.65567 0.00000 0.00000 0.00000 0.00000
|
|
|
|
45 2S 3.94228 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 3S -0.39153 0.00000 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.90931
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.90931 0.00000
|
|
|
|
49 4PZ 0.05521 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 -0.21866
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 -0.21866 0.00000
|
|
|
|
52 5PZ 0.88282 0.00000 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 -0.20729 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.79143
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.79143 0.00000
|
|
|
|
56 6D+2 0.00000 1.04024 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 1.04024 0.00000 0.00000
|
|
|
|
41 42 43 44 45
|
|
|
|
V V V V V
|
|
|
|
Eigenvalues -- 4.22054 4.35731 4.35731 4.62184 5.71530
|
|
|
|
1 1 Be 1S 0.10610 0.00000 0.00000 -0.03806 -0.50322
|
|
|
|
2 2S 0.54710 0.00000 0.00000 -0.57188 1.16447
|
|
|
|
3 3S -0.84895 0.00000 0.00000 -1.74652 -1.83065
|
|
|
|
4 4S 0.19433 0.00000 0.00000 -0.20083 -0.38265
|
|
|
|
5 5S 0.04261 0.00000 0.00000 -0.21073 -1.33875
|
|
|
|
6 6S 0.14130 0.00000 0.00000 0.38529 2.80112
|
|
|
|
7 7PX 0.00000 -0.10166 0.00000 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 -0.10166 0.00000 0.00000
|
|
|
|
9 7PZ 0.61640 0.00000 0.00000 1.04497 -0.03778
|
|
|
|
10 8PX 0.00000 -0.46232 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 -0.46232 0.00000 0.00000
|
|
|
|
12 8PZ 0.01114 0.00000 0.00000 1.20047 0.44506
|
|
|
|
13 9PX 0.00000 0.07325 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.07325 0.00000 0.00000
|
|
|
|
15 9PZ -0.28600 0.00000 0.00000 -0.01300 -0.16500
|
|
|
|
16 10PX 0.00000 0.00334 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
|
|
18 10PZ -0.00918 0.00000 0.00000 -0.00704 -0.00955
|
|
|
|
19 11PX 0.00000 -0.05472 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 -0.05472 0.00000 0.00000
|
|
|
|
21 11PZ 0.12813 0.00000 0.00000 0.01594 0.19028
|
|
|
|
22 12D 0 -0.86551 0.00000 0.00000 -0.60118 -0.23801
|
|
|
|
23 12D+1 0.00000 0.42174 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.42174 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.42548 0.00000 0.00000 -0.26422 -0.06501
|
|
|
|
28 13D+1 0.00000 0.27730 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.27730 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00131 0.00000 0.00000 0.00536 -0.00135
|
|
|
|
33 14D+1 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.22440 0.00000 0.00000 0.04423 0.16792
|
|
|
|
38 15F+1 0.00000 -0.48423 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 -0.48423 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -0.15802 0.00000 0.00000 -0.59861 0.03663
|
|
|
|
45 2S 1.17810 0.00000 0.00000 2.30271 0.59644
|
|
|
|
46 3S -0.96517 0.00000 0.00000 0.86942 -0.16731
|
|
|
|
47 4PX 0.00000 -0.98272 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 -0.98272 0.00000 0.00000
|
|
|
|
49 4PZ 0.97526 0.00000 0.00000 -1.02210 0.20561
|
|
|
|
50 5PX 0.00000 1.35244 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 1.35244 0.00000 0.00000
|
|
|
|
52 5PZ 0.00806 0.00000 0.00000 2.13580 0.09743
|
|
|
|
53 6D 0 0.76648 0.00000 0.00000 0.91346 -0.06264
|
|
|
|
54 6D+1 0.00000 0.89661 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.89661 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 47 48 49 50
|
|
|
|
V V V V V
|
|
|
|
Eigenvalues -- 6.80681 6.80681 8.04562 26.93207 26.93207
|
|
|
|
1 1 Be 1S 0.00000 0.00000 -0.11268 0.00000 0.00000
|
|
|
|
2 2S 0.00000 0.00000 -1.00575 0.00000 0.00000
|
|
|
|
3 3S 0.00000 0.00000 -1.85601 0.00000 0.00000
|
|
|
|
4 4S 0.00000 0.00000 0.07096 0.00000 0.00000
|
|
|
|
5 5S 0.00000 0.00000 -0.35458 0.00000 0.00000
|
|
|
|
6 6S 0.00000 0.00000 0.69855 0.00000 0.00000
|
|
|
|
7 7PX 0.00000 -0.79340 0.00000 0.00000 0.00000
|
|
|
|
8 7PY -0.79340 0.00000 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.00000 0.00000 1.93591 0.00000 0.00000
|
|
|
|
10 8PX 0.00000 0.44898 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.44898 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.00000 0.00000 1.41554 0.00000 0.00000
|
|
|
|
13 9PX 0.00000 -0.18234 0.00000 0.00000 0.00000
|
|
|
|
14 9PY -0.18234 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 0.00000 -0.10235 0.00000 0.00000
|
|
|
|
16 10PX 0.00000 -0.04509 0.00000 0.00000 0.00000
|
|
|
|
17 10PY -0.04509 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.02946 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 1.20893 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 1.20893 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00000 -1.36107 0.00000 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 -1.22809 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.10017 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.10017 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.08091
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.08091 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 -0.36573 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00633 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00633 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.05465
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.05465 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00070 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00070 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 1.00093
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 1.00093 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.55180 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 -0.09089 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 -0.09089 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00074
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 -0.34822 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00000 3.44060 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00000 0.36820 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 -0.00904 0.00000 0.00000 0.00000
|
|
|
|
48 4PY -0.00904 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.09849 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.13182 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.13182 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 1.79303 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.55630 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.16690 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.16690 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00291
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00291 0.00000
|
|
|
|
51 52 53 54 55
|
|
|
|
V V V V V
|
|
|
|
Eigenvalues -- 26.94334 26.94334 26.96124 32.35664 35.89908
|
|
|
|
1 1 Be 1S 0.00000 0.00000 -0.04753 6.39194 0.00000
|
|
|
|
2 2S 0.00000 0.00000 0.00882 0.57223 0.00000
|
|
|
|
3 3S 0.00000 0.00000 -0.00051 -1.22708 0.00000
|
|
|
|
4 4S 0.00000 0.00000 0.03163 -0.22200 0.00000
|
|
|
|
5 5S 0.00000 0.00000 0.03186 -5.07686 0.00000
|
|
|
|
6 6S 0.00000 0.00000 0.02391 -1.14474 0.00000
|
|
|
|
7 7PX 0.00000 0.00298 0.00000 0.00000 0.00000
|
|
|
|
8 7PY 0.00298 0.00000 0.00000 0.00000 0.28677
|
|
|
|
9 7PZ 0.00000 0.00000 0.00332 0.13079 0.00000
|
|
|
|
10 8PX 0.00000 0.00698 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00698 0.00000 0.00000 0.00000 -0.17054
|
|
|
|
12 8PZ 0.00000 0.00000 0.00524 0.32234 0.00000
|
|
|
|
13 9PX 0.00000 -0.00167 0.00000 0.00000 0.00000
|
|
|
|
14 9PY -0.00167 0.00000 0.00000 0.00000 0.06832
|
|
|
|
15 9PZ 0.00000 0.00000 -0.03008 -0.07936 0.00000
|
|
|
|
16 10PX 0.00000 -0.00119 0.00000 0.00000 0.00000
|
|
|
|
17 10PY -0.00119 0.00000 0.00000 0.00000 1.26330
|
|
|
|
18 10PZ 0.00000 0.00000 -0.00383 -0.10411 0.00000
|
|
|
|
19 11PX 0.00000 -0.00108 0.00000 0.00000 0.00000
|
|
|
|
20 11PY -0.00108 0.00000 0.00000 0.00000 -0.82950
|
|
|
|
21 11PZ 0.00000 0.00000 -0.00190 0.01732 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 -0.10842 -0.18227 0.00000
|
|
|
|
23 12D+1 0.00000 -0.09227 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 -0.09227 0.00000 0.00000 0.00000 -0.01807
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.07022 -0.06575 0.00000
|
|
|
|
28 13D+1 0.00000 0.05343 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.05343 0.00000 0.00000 0.00000 -0.00148
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 1.00122 0.00870 0.00000
|
|
|
|
33 14D+1 0.00000 1.00103 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 1.00103 0.00000 0.00000 0.00000 0.00131
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.01619 0.10237 0.00000
|
|
|
|
38 15F+1 0.00000 0.01219 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.01219 0.00000 0.00000 0.00000 0.01736
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.01949 -0.01971 0.00000
|
|
|
|
45 2S 0.00000 0.00000 0.02910 0.52371 0.00000
|
|
|
|
46 3S 0.00000 0.00000 -0.07512 -0.00654 0.00000
|
|
|
|
47 4PX 0.00000 -0.00567 0.00000 0.00000 0.00000
|
|
|
|
48 4PY -0.00567 0.00000 0.00000 0.00000 0.00042
|
|
|
|
49 4PZ 0.00000 0.00000 0.02815 0.02796 0.00000
|
|
|
|
50 5PX 0.00000 -0.01404 0.00000 0.00000 0.00000
|
|
|
|
51 5PY -0.01404 0.00000 0.00000 0.00000 -0.02403
|
|
|
|
52 5PZ 0.00000 0.00000 -0.01103 0.23807 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 -0.01088 0.02514 0.00000
|
|
|
|
54 6D+1 0.00000 -0.01747 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 -0.01747 0.00000 0.00000 0.00000 -0.02954
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 57
|
|
|
|
V V
|
|
|
|
Eigenvalues -- 35.89908 36.65092
|
|
|
|
1 1 Be 1S 0.00000 0.59947
|
|
|
|
2 2S 0.00000 -0.37437
|
|
|
|
3 3S 0.00000 -0.59426
|
|
|
|
4 4S 0.00000 0.02225
|
|
|
|
5 5S 0.00000 -0.55055
|
|
|
|
6 6S 0.00000 -0.01615
|
|
|
|
7 7PX 0.28677 0.00000
|
|
|
|
8 7PY 0.00000 0.00000
|
|
|
|
9 7PZ 0.00000 0.67809
|
|
|
|
10 8PX -0.17054 0.00000
|
|
|
|
11 8PY 0.00000 0.00000
|
|
|
|
12 8PZ 0.00000 0.46450
|
|
|
|
13 9PX 0.06832 0.00000
|
|
|
|
14 9PY 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 -0.01791
|
|
|
|
16 10PX 1.26330 0.00000
|
|
|
|
17 10PY 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 1.27470
|
|
|
|
19 11PX -0.82950 0.00000
|
|
|
|
20 11PY 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 -0.95571
|
|
|
|
22 12D 0 0.00000 -0.38971
|
|
|
|
23 12D+1 -0.01807 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 -0.14218
|
|
|
|
28 13D+1 -0.00148 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00541
|
|
|
|
33 14D+1 0.00131 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.18927
|
|
|
|
38 15F+1 0.01736 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 -0.09330
|
|
|
|
45 2S 0.00000 1.11466
|
|
|
|
46 3S 0.00000 0.16083
|
|
|
|
47 4PX 0.00042 0.00000
|
|
|
|
48 4PY 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.01979
|
|
|
|
50 5PX -0.02403 0.00000
|
|
|
|
51 5PY 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.59016
|
|
|
|
53 6D 0 0.00000 0.14167
|
|
|
|
54 6D+1 -0.02954 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Alpha Density Matrix:
|
|
|
|
1 2 3 4 5
|
2019-04-09 14:51:49 +02:00
|
|
|
1 1 Be 1S 1.01523
|
|
|
|
2 2S -0.09340 0.25843
|
|
|
|
3 3S -0.01721 0.10268 0.04465
|
|
|
|
4 4S -0.03121 0.11360 0.04089 0.05578
|
|
|
|
5 5S -0.00077 0.00065 0.00005 0.00054 0.00001
|
|
|
|
6 6S 0.00108 0.00031 -0.00116 0.00184 0.00008
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ -0.00743 0.06171 0.01258 0.04308 0.00086
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ -0.02713 0.12726 0.03496 0.07677 0.00124
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ -0.01970 0.07525 0.02490 0.03979 0.00049
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ -0.00003 0.00010 0.00002 0.00007 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00079 -0.00028 -0.00013 -0.00007 0.00000
|
|
|
|
22 12D 0 -0.00375 0.00747 0.00416 0.00170 -0.00005
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 -0.00366 0.01117 0.00477 0.00449 0.00001
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 -0.00020 0.00010 0.00005 0.00002 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00058 -0.00113 -0.00071 -0.00015 0.00001
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -0.01453 0.01553 0.01657 -0.00693 -0.00057
|
|
|
|
45 2S -0.02351 0.02219 0.02662 -0.01379 -0.00099
|
|
|
|
46 3S -0.01917 0.01945 0.02124 -0.00934 -0.00075
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ -0.00015 0.00099 0.00077 -0.00004 -0.00002
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ -0.00174 0.00373 0.00259 0.00019 -0.00006
|
|
|
|
53 6D 0 0.00010 0.00053 0.00039 0.00001 -0.00001
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
6 7 8 9 10
|
2019-04-09 14:51:49 +02:00
|
|
|
6 6S 0.00050
|
|
|
|
7 7PX 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.00475 0.00000 0.00000 0.05846
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.00626 0.00000 0.00000 0.08748 0.00000
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00206 0.00000 0.00000 0.03636 0.00000
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00001 0.00000 0.00000 0.00010 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00001 0.00000 0.00000 0.00008 0.00000
|
|
|
|
22 12D 0 -0.00046 0.00000 0.00000 -0.00256 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 -0.00011 0.00000 0.00000 0.00151 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 -0.00001 0.00000 0.00000 -0.00004 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00010 0.00000 0.00000 0.00069 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -0.00402 0.00000 0.00000 -0.03404 0.00000
|
|
|
|
45 2S -0.00689 0.00000 0.00000 -0.05932 0.00000
|
|
|
|
46 3S -0.00523 0.00000 0.00000 -0.04444 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ -0.00014 0.00000 0.00000 -0.00107 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ -0.00042 0.00000 0.00000 -0.00308 0.00000
|
|
|
|
53 6D 0 -0.00007 0.00000 0.00000 -0.00049 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
11 12 13 14 15
|
2019-04-09 14:51:49 +02:00
|
|
|
11 8PY 0.00000
|
|
|
|
12 8PZ 0.00000 0.13721
|
|
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 0.06107 0.00000 0.00000 0.02965
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00015 0.00000 0.00000 0.00006
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00005 0.00000 0.00000 -0.00002
|
|
|
|
22 12D 0 0.00000 -0.00199 0.00000 0.00000 0.00035
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00399 0.00000 0.00000 0.00277
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00069 0.00000 0.00000 0.00007
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 -0.04164 0.00000 0.00000 -0.01135
|
|
|
|
45 2S 0.00000 -0.07344 0.00000 0.00000 -0.02071
|
|
|
|
46 3S 0.00000 -0.05450 0.00000 0.00000 -0.01498
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 -0.00123 0.00000 0.00000 -0.00026
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 -0.00335 0.00000 0.00000 -0.00058
|
|
|
|
53 6D 0 0.00000 -0.00055 0.00000 0.00000 -0.00010
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
16 17 18 19 20
|
2019-04-09 14:51:49 +02:00
|
|
|
16 10PX 0.00000
|
|
|
|
17 10PY 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
21 22 23 24 25
|
2019-04-09 14:51:49 +02:00
|
|
|
21 11PZ 0.00000
|
|
|
|
22 12D 0 -0.00002 0.00065
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 -0.00002 0.00044 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -0.00014 0.00420 0.00000 0.00000 0.00000
|
|
|
|
45 2S -0.00023 0.00706 0.00000 0.00000 0.00000
|
|
|
|
46 3S -0.00018 0.00544 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ -0.00002 0.00050 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
26 27 28 29 30
|
2019-04-09 14:51:49 +02:00
|
|
|
26 12D-2 0.00000
|
|
|
|
27 13D 0 0.00000 0.00051
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00167 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00268 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00214 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00027 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
31 32 33 34 35
|
2019-04-09 14:51:49 +02:00
|
|
|
31 13D-2 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
36 37 38 39 40
|
2019-04-09 14:51:49 +02:00
|
|
|
36 14D-2 0.00000
|
|
|
|
37 15F 0 0.00000 0.00003
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 -0.00151 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 -0.00116 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 42 43 44 45
|
|
|
|
41 15F-2 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.03353
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.05714 0.09745
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.04355 0.07423
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00119 0.00203
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00366 0.00620
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00057 0.00096
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 47 48 49 50
|
|
|
|
46 3S 0.05657
|
|
|
|
47 4PX 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00155 0.00000 0.00000 0.00004
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00474 0.00000 0.00000 0.00013 0.00000
|
|
|
|
53 6D 0 0.00074 0.00000 0.00000 0.00002 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 52 53 54 55
|
|
|
|
51 5PY 0.00000
|
|
|
|
52 5PZ 0.00000 0.00042
|
|
|
|
53 6D 0 0.00000 0.00006 0.00001
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 57
|
|
|
|
56 6D+2 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Beta Density Matrix:
|
|
|
|
1 2 3 4 5
|
2019-04-09 14:51:49 +02:00
|
|
|
1 1 Be 1S 0.99927
|
|
|
|
2 2S -0.03565 0.04951
|
|
|
|
3 3S 0.00261 0.03101 0.02006
|
|
|
|
4 4S -0.00160 0.00649 0.00414 0.00086
|
|
|
|
5 5S -0.00044 -0.00055 -0.00036 -0.00007 0.00001
|
|
|
|
6 6S 0.00239 -0.00441 -0.00278 -0.00058 0.00005
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.01792 -0.03001 -0.01889 -0.00394 0.00034
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.01640 -0.03023 -0.01907 -0.00398 0.00034
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00198 -0.00319 -0.00200 -0.00042 0.00004
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00001 -0.00006 -0.00004 -0.00001 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00077 -0.00019 -0.00011 -0.00002 0.00000
|
|
|
|
22 12D 0 -0.00323 0.00558 0.00352 0.00073 -0.00006
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 -0.00147 0.00325 0.00205 0.00043 -0.00004
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 -0.00019 0.00008 0.00004 0.00001 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00058 -0.00113 -0.00071 -0.00015 0.00001
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -0.02104 0.03907 0.02465 0.00514 -0.00044
|
|
|
|
45 2S -0.03563 0.06604 0.04167 0.00869 -0.00074
|
|
|
|
46 3S -0.02779 0.05065 0.03195 0.00666 -0.00057
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ -0.00027 0.00144 0.00092 0.00019 -0.00002
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ -0.00196 0.00451 0.00286 0.00059 -0.00005
|
|
|
|
53 6D 0 0.00006 0.00069 0.00045 0.00009 -0.00001
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
6 7 8 9 10
|
2019-04-09 14:51:49 +02:00
|
|
|
6 6S 0.00039
|
|
|
|
7 7PX 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.00268 0.00000 0.00000 0.01820
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.00270 0.00000 0.00000 0.01834 0.00000
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00028 0.00000 0.00000 0.00193 0.00000
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 42 43 44 45
|
|
|
|
41 15F-2 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.03088
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.05220 0.08824
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.04004 0.06768
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00114 0.00193
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00357 0.00603
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00055 0.00093
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 47 48 49 50
|
|
|
|
46 3S 0.05191
|
|
|
|
47 4PX 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00148 0.00000 0.00000 0.00004
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00463 0.00000 0.00000 0.00013 0.00000
|
|
|
|
53 6D 0 0.00071 0.00000 0.00000 0.00002 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 52 53 54 55
|
|
|
|
51 5PY 0.00000
|
|
|
|
52 5PZ 0.00000 0.00041
|
|
|
|
53 6D 0 0.00000 0.00006 0.00001
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 57
|
|
|
|
56 6D+2 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Full Mulliken population analysis:
|
|
|
|
1 2 3 4 5
|
2019-04-09 14:51:49 +02:00
|
|
|
1 1 Be 1S 2.01450
|
|
|
|
2 2S -0.00738 0.30794
|
|
|
|
3 3S -0.00629 0.10577 0.06470
|
|
|
|
4 4S -0.00441 0.10407 0.02673 0.05664
|
|
|
|
5 5S -0.00117 0.00000 -0.00010 0.00004 0.00002
|
|
|
|
6 6S 0.00313 -0.00055 -0.00226 0.00023 0.00010
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -0.00027 0.01160 0.00658 -0.00029 0.00000
|
|
|
|
45 2S -0.00482 0.04211 0.02672 -0.00207 -0.00009
|
|
|
|
46 3S -0.00606 0.04972 0.02841 -0.00192 -0.00011
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ -0.00001 0.00020 0.00024 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ -0.00065 0.00217 0.00246 0.00009 -0.00001
|
|
|
|
53 6D 0 0.00001 0.00001 0.00009 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
6 7 8 9 10
|
2019-04-09 14:51:49 +02:00
|
|
|
6 6S 0.00090
|
|
|
|
7 7PX 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 0.07667
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 0.06737 0.00000
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00990 0.00000
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S -0.00008 0.00000 0.00000 0.01234 0.00000
|
|
|
|
45 2S -0.00144 0.00000 0.00000 0.03840 0.00000
|
|
|
|
46 3S -0.00171 0.00000 0.00000 0.01772 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ -0.00001 0.00000 0.00000 0.00045 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ -0.00020 0.00000 0.00000 0.00244 0.00000
|
|
|
|
53 6D 0 -0.00001 0.00000 0.00000 0.00018 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
11 12 13 14 15
|
2019-04-09 14:51:49 +02:00
|
|
|
11 8PY 0.00000
|
|
|
|
12 8PZ 0.00000 0.15570
|
|
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.00000 0.04511 0.00000 0.00000 0.02985
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.02264 0.00000 0.00000 0.00256
|
|
|
|
45 2S 0.00000 0.07075 0.00000 0.00000 0.01040
|
|
|
|
46 3S 0.00000 0.04563 0.00000 0.00000 0.01019
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00016 0.00000 0.00000 -0.00001
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00082 0.00000 0.00000 -0.00009
|
|
|
|
53 6D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
16 17 18 19 20
|
2019-04-09 14:51:49 +02:00
|
|
|
16 10PX 0.00000
|
|
|
|
17 10PY 0.00000 0.00000
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
21 22 23 24 25
|
2019-04-09 14:51:49 +02:00
|
|
|
21 11PZ 0.00000
|
|
|
|
22 12D 0 0.00000 0.00128
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00000 0.00067 0.00000 0.00000 0.00000
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00342 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00002 0.00594 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00001 0.00138 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
26 27 28 29 30
|
2019-04-09 14:51:49 +02:00
|
|
|
26 12D-2 0.00000
|
|
|
|
27 13D 0 0.00000 0.00073
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00165 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00346 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00120 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
31 32 33 34 35
|
2019-04-09 14:51:49 +02:00
|
|
|
31 13D-2 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
36 37 38 39 40
|
2019-04-09 14:51:49 +02:00
|
|
|
36 14D-2 0.00000
|
|
|
|
37 15F 0 0.00000 0.00005
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
|
|
45 2S 0.00000 0.00083 0.00000 0.00000 0.00000
|
|
|
|
46 3S 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 42 43 44 45
|
|
|
|
41 15F-2 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.06441
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.07723 0.18569
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.03122 0.11195
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
46 47 48 49 50
|
|
|
|
46 3S 0.10847
|
|
|
|
47 4PX 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00009
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 52 53 54 55
|
|
|
|
51 5PY 0.00000
|
|
|
|
52 5PZ 0.00000 0.00083
|
|
|
|
53 6D 0 0.00000 0.00000 0.00002
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 57
|
|
|
|
56 6D+2 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Gross orbital populations:
|
|
|
|
Total Alpha Beta Spin
|
2019-04-09 14:51:49 +02:00
|
|
|
1 1 Be 1S 1.98659 0.99372 0.99287 0.00085
|
|
|
|
2 2S 0.61567 0.46157 0.15410 0.30747
|
|
|
|
3 3S 0.25308 0.16783 0.08524 0.08259
|
|
|
|
4 4S 0.17913 0.16129 0.01784 0.14345
|
|
|
|
5 5S -0.00131 -0.00074 -0.00058 -0.00016
|
|
|
|
6 6S -0.00189 -0.00059 -0.00129 0.00070
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
9 7PZ 0.22558 0.16591 0.05966 0.10625
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
12 8PZ 0.40817 0.32628 0.08189 0.24438
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
15 9PZ 0.10792 0.10180 0.00612 0.09567
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
18 10PZ 0.00003 0.00002 0.00001 0.00001
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
21 11PZ 0.00014 0.00006 0.00008 -0.00002
|
|
|
|
22 12D 0 0.01286 0.00633 0.00653 -0.00021
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
27 13D 0 0.00763 0.00328 0.00434 -0.00106
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
37 15F 0 0.00170 0.00085 0.00085 0.00000
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
44 2 H 1S 0.23376 0.12128 0.11248 0.00880
|
|
|
|
45 2S 0.56508 0.29086 0.27423 0.01663
|
|
|
|
46 3S 0.39621 0.19550 0.20071 -0.00521
|
|
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
49 4PZ 0.00135 0.00068 0.00067 0.00001
|
|
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
52 5PZ 0.00802 0.00394 0.00408 -0.00014
|
|
|
|
53 6D 0 0.00029 0.00015 0.00014 0.00000
|
|
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Condensed to atoms (all electrons):
|
|
|
|
1 2
|
2019-04-09 14:51:49 +02:00
|
|
|
1 Be 3.391197 0.404085
|
|
|
|
2 H 0.404085 0.800632
|
2019-04-01 12:09:35 +02:00
|
|
|
Atomic-Atomic Spin Densities.
|
|
|
|
1 2
|
2019-04-09 14:51:49 +02:00
|
|
|
1 Be 0.996278 -0.016369
|
|
|
|
2 H -0.016369 0.036460
|
2019-04-01 12:09:35 +02:00
|
|
|
Mulliken charges and spin densities:
|
|
|
|
1 2
|
2019-04-09 14:51:49 +02:00
|
|
|
1 Be 0.204717 0.979909
|
|
|
|
2 H -0.204717 0.020091
|
2019-04-01 12:09:35 +02:00
|
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
|
|
1 2
|
|
|
|
1 Be 0.000000 1.000000
|
2019-04-09 14:51:49 +02:00
|
|
|
Electronic spatial extent (au): <R**2>= 23.3561
|
2019-04-01 12:09:35 +02:00
|
|
|
Charge= 0.0000 electrons
|
|
|
|
Dipole moment (field-independent basis, Debye):
|
2019-04-09 14:51:49 +02:00
|
|
|
X= 0.0000 Y= 0.0000 Z= 0.2935 Tot= 0.2935
|
2019-04-01 12:09:35 +02:00
|
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
2019-04-09 14:51:49 +02:00
|
|
|
XX= -6.5898 YY= -6.5898 ZZ= -11.2962
|
2019-04-01 12:09:35 +02:00
|
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
2019-04-09 14:51:49 +02:00
|
|
|
XX= 1.5688 YY= 1.5688 ZZ= -3.1376
|
2019-04-01 12:09:35 +02:00
|
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
2019-04-09 14:51:49 +02:00
|
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6188 XYY= 0.0000
|
|
|
|
XXY= 0.0000 XXZ= -1.0456 XZZ= 0.0000 YZZ= 0.0000
|
|
|
|
YYZ= -1.0456 XYZ= 0.0000
|
2019-04-01 12:09:35 +02:00
|
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
2019-04-09 14:51:49 +02:00
|
|
|
XXXX= -12.4024 YYYY= -12.4024 ZZZZ= -42.9384 XXXY= 0.0000
|
2019-04-01 12:09:35 +02:00
|
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
2019-04-09 14:51:49 +02:00
|
|
|
ZZZY= 0.0000 XXYY= -4.1341 XXZZ= -9.0906 YYZZ= -9.0906
|
2019-04-01 12:09:35 +02:00
|
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
2019-04-09 14:51:49 +02:00
|
|
|
N-N= 1.575157976226D+00 E-N=-3.793243035945D+01 KE= 1.514826470256D+01
|
|
|
|
Symmetry A1 KE= 1.514826470256D+01
|
|
|
|
Symmetry A2 KE= 2.190361656130D-52
|
2019-04-01 12:09:35 +02:00
|
|
|
Symmetry B1 KE= 0.000000000000D+00
|
|
|
|
Symmetry B2 KE= 0.000000000000D+00
|
|
|
|
Orbital energies and kinetic energies (alpha):
|
|
|
|
1 2
|
2019-04-09 14:51:49 +02:00
|
|
|
1 O -4.715567 6.774184
|
|
|
|
2 O -0.483431 0.562095
|
|
|
|
3 O -0.310131 0.475706
|
|
|
|
4 V 0.042591 0.187806
|
|
|
|
5 V 0.042591 0.187806
|
|
|
|
6 V 0.117797 0.189049
|
|
|
|
7 V 0.157205 0.302606
|
|
|
|
8 V 0.243450 0.514280
|
|
|
|
9 V 0.243450 0.514280
|
|
|
|
10 V 0.262218 0.421918
|
|
|
|
11 V 0.442493 0.558143
|
|
|
|
12 V 0.442493 0.558143
|
|
|
|
13 V 0.459557 0.555209
|
|
|
|
14 V 0.459557 0.555209
|
|
|
|
15 V 0.502840 0.703984
|
|
|
|
16 V 0.743214 1.312814
|
|
|
|
17 V 0.773260 1.049415
|
|
|
|
18 V 0.841648 1.666612
|
|
|
|
19 V 0.967748 1.761466
|
|
|
|
20 V 0.967748 1.761466
|
|
|
|
21 V 1.067328 1.224688
|
|
|
|
22 V 1.067328 1.224688
|
|
|
|
23 V 1.284677 1.462500
|
|
|
|
24 V 1.284677 1.462500
|
|
|
|
25 V 1.290716 1.463172
|
|
|
|
26 V 1.290716 1.463172
|
|
|
|
27 V 1.364154 1.690906
|
|
|
|
28 V 1.364154 1.690906
|
|
|
|
29 V 1.371618 1.707254
|
|
|
|
30 V 1.371618 1.707254
|
|
|
|
31 V 1.423862 1.777879
|
|
|
|
32 V 1.586941 1.775221
|
|
|
|
33 V 1.609271 1.762466
|
|
|
|
34 V 1.609271 1.762466
|
|
|
|
35 V 1.792471 2.624265
|
|
|
|
36 V 3.062054 4.259779
|
|
|
|
37 V 3.692228 3.895828
|
|
|
|
38 V 3.692228 3.895828
|
|
|
|
39 V 3.997846 4.433983
|
|
|
|
40 V 3.997846 4.433983
|
|
|
|
41 V 4.220540 5.023924
|
|
|
|
42 V 4.357311 4.727541
|
|
|
|
43 V 4.357311 4.727541
|
|
|
|
44 V 4.621841 5.272878
|
|
|
|
45 V 5.715302 10.891628
|
|
|
|
46 V 6.806812 10.375752
|
|
|
|
47 V 6.806812 10.375752
|
|
|
|
48 V 8.045617 11.374866
|
|
|
|
49 V 26.932066 32.193317
|
|
|
|
50 V 26.932066 32.193317
|
|
|
|
51 V 26.943337 32.198675
|
|
|
|
52 V 26.943337 32.198675
|
|
|
|
53 V 26.961237 32.215034
|
|
|
|
54 V 32.356641 54.763301
|
|
|
|
55 V 35.899080 45.939890
|
|
|
|
56 V 35.899080 45.939890
|
|
|
|
57 V 36.650922 46.728660
|
|
|
|
Total kinetic energy from orbitals= 1.562397098743D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Isotropic Fermi Contact Couplings
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
2019-04-09 14:51:49 +02:00
|
|
|
1 Be(9) 0.27323 -171.69557 -61.26525 -57.27148
|
|
|
|
2 H(1) 0.01480 66.16140 23.60803 22.06907
|
2019-04-01 12:09:35 +02:00
|
|
|
--------------------------------------------------------
|
|
|
|
Center ---- Spin Dipole Couplings ----
|
|
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
|
|
--------------------------------------------------------
|
2019-04-09 14:51:49 +02:00
|
|
|
1 Atom -0.058687 -0.058687 0.117374
|
|
|
|
2 Atom -0.011478 -0.011478 0.022957
|
2019-04-01 12:09:35 +02:00
|
|
|
--------------------------------------------------------
|
|
|
|
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
|
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
Baa -0.0587 4.402 1.571 1.468 1.0000 0.0000 0.0000
|
|
|
|
1 Be(9) Bbb -0.0587 4.402 1.571 1.468 0.0000 1.0000 0.0000
|
|
|
|
Bcc 0.1174 -8.804 -3.142 -2.937 0.0000 0.0000 1.0000
|
2019-04-01 12:09:35 +02:00
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
Baa -0.0115 -6.124 -2.185 -2.043 0.0000 1.0000 0.0000
|
|
|
|
2 H(1) Bbb -0.0115 -6.124 -2.185 -2.043 1.0000 0.0000 0.0000
|
|
|
|
Bcc 0.0230 12.249 4.371 4.086 0.0000 0.0000 1.0000
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 601 at Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 0.2
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
2019-04-09 14:51:49 +02:00
|
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1H1(2)\LOOS\09-Apr-2019\0
|
|
|
|
\\#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\B
|
|
|
|
e\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1524026\M
|
|
|
|
P2=-15.2264049\MP3=-15.2363911\PUHF=-15.1524026\PMP2-0=-15.2264049\MP4
|
|
|
|
SDQ=-15.238509\CCSD=-15.2396501\CCSD(T)=-15.2403267\RMSD=1.052e-09\PG=
|
|
|
|
C*V [C*(H1Be1)]\\@
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
ON THE SURVIVAL OF THE FITTEST -
|
|
|
|
"STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY,
|
|
|
|
SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN
|
|
|
|
AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT
|
|
|
|
MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING
|
|
|
|
FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES
|
|
|
|
MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE."
|
|
|
|
-- ALAN KAY, SCI.AM. SEPTEMBER 1984
|
|
|
|
Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds.
|
|
|
|
File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:31:56 2019.
|