3443 lines
222 KiB
Plaintext
3443 lines
222 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=HF.inp
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Output=HF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128318.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128319.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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|
used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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|
of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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|
business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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F
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H 1 R
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Variables:
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R 0.91946
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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= 19 1
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AtmWgt= 18.9984033 1.0078250
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.7928460
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AtZNuc= 9.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.919458
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---------------------------------------------------------------------
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Stoichiometry FH
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Framework group C*V[C*(HF)]
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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 9 0 0.000000 0.000000 0.091946
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2 1 0 0.000000 0.000000 -0.827512
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
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Leave Link 202 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 41 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
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0.1950000000D+05 0.5190024441D-03
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0.2923000000D+04 0.4015781354D-02
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0.6645000000D+03 0.2067746110D-01
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0.1875000000D+03 0.8086901703D-01
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0.6062000000D+02 0.2358075463D+00
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0.2142000000D+02 0.4425823060D+00
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0.7950000000D+01 0.3569628672D+00
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Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841
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0.6645000000D+03 -0.3735980873D-04
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0.1875000000D+03 -0.1277472297D-02
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0.6062000000D+02 -0.1082201399D-01
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0.2142000000D+02 -0.7004820894D-01
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0.7950000000D+01 -0.1697466078D+00
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0.8815000000D+00 0.1073026608D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841
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0.2257000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841
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0.3041000000D+00 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.173752367841
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0.9158000000D-01 0.1000000000D+01
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Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.173752367841
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0.4388000000D+02 0.4190462069D-01
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0.9926000000D+01 0.2626978417D+00
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0.2930000000D+01 0.7977593735D+00
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Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.173752367841
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0.9132000000D+00 0.1000000000D+01
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Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.173752367841
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0.2672000000D+00 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.173752367841
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0.7361000000D-01 0.1000000000D+01
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Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.173752367841
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0.3107000000D+01 0.1000000000D+01
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Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.173752367841
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0.8550000000D+00 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.173752367841
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0.2920000000D+00 0.1000000000D+01
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Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.173752367841
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0.1917000000D+01 0.1000000000D+01
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Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.173752367841
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0.7240000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.563771310569
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
|
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.563771310569
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.563771310569
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.563771310569
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.563771310569
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.563771310569
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.563771310569
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.563771310569
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.563771310569
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0.2470000000D+00 0.1000000000D+01
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There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 30 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 16 symmetry adapted basis functions of B1 symmetry.
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There are 16 symmetry adapted basis functions of B2 symmetry.
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69 basis functions, 99 primitive gaussians, 80 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 5.1797855257 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 69 RedAO= T EigKep= 7.27D-04 NBF= 30 7 16 16
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NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
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Leave Link 302 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 4.0
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||
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
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|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
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|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
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|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
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|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
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|
Petite list used in FoFCou.
|
||
|
Harris En= -100.058801092615
|
||
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JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
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|
Occupied (SG) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
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(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PI) (PI)
|
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|
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG)
|
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|
(DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI)
|
||
|
(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
|
||
|
(PI) (SG) (SG)
|
||
|
The electronic state of the initial guess is 1-SG.
|
||
|
Leave Link 401 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 4.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4925458.
|
||
|
IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
|
||
|
LenX= 13420219505 LenY= 13420212664
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -100.029878129952
|
||
|
DIIS: error= 3.96D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -100.029878129952 IErMin= 1 ErrMin= 3.96D-02
|
||
|
ErrMax= 3.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.27D-01
|
||
|
IDIUse=3 WtCom= 6.04D-01 WtEn= 3.96D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.648 Goal= None Shift= 0.000
|
||
|
GapD= 0.648 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=1.52D-03 MaxDP=3.00D-02 OVMax= 6.72D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -100.051667941174 Delta-E= -0.021789811222 Rises=F Damp=F
|
||
|
DIIS: error= 1.86D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -100.051667941174 IErMin= 2 ErrMin= 1.86D-02
|
||
|
ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 1.27D-01
|
||
|
IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01
|
||
|
Coeff-Com: 0.210D+00 0.790D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.171D+00 0.829D+00
|
||
|
Gap= 0.712 Goal= None Shift= 0.000
|
||
|
RMSDP=9.78D-04 MaxDP=2.07D-02 DE=-2.18D-02 OVMax= 3.16D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -100.059708581494 Delta-E= -0.008040640320 Rises=F Damp=F
|
||
|
DIIS: error= 6.58D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -100.059708581494 IErMin= 3 ErrMin= 6.58D-03
|
||
|
ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 1.92D-02
|
||
|
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.58D-02
|
||
|
Coeff-Com: -0.251D-01 0.248D+00 0.777D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.235D-01 0.232D+00 0.792D+00
|
||
|
Gap= 0.679 Goal= None Shift= 0.000
|
||
|
RMSDP=2.80D-04 MaxDP=5.46D-03 DE=-8.04D-03 OVMax= 1.06D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -100.060941505021 Delta-E= -0.001232923528 Rises=F Damp=F
|
||
|
DIIS: error= 4.01D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -100.060941505021 IErMin= 4 ErrMin= 4.01D-04
|
||
|
ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 2.56D-03
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03
|
||
|
Coeff-Com: 0.503D-02-0.773D-01-0.188D+00 0.126D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.501D-02-0.770D-01-0.187D+00 0.126D+01
|
||
|
Gap= 0.680 Goal= None Shift= 0.000
|
||
|
RMSDP=4.55D-05 MaxDP=8.86D-04 DE=-1.23D-03 OVMax= 1.70D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -100.060954887785 Delta-E= -0.000013382763 Rises=F Damp=F
|
||
|
DIIS: error= 1.28D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -100.060954887785 IErMin= 5 ErrMin= 1.28D-04
|
||
|
ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 9.08D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
|
||
|
Coeff-Com: 0.793D-03-0.410D-02-0.137D-01-0.190D+00 0.121D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.792D-03-0.410D-02-0.137D-01-0.190D+00 0.121D+01
|
||
|
Gap= 0.681 Goal= None Shift= 0.000
|
||
|
RMSDP=1.28D-05 MaxDP=2.27D-04 DE=-1.34D-05 OVMax= 5.42D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -100.060955834283 Delta-E= -0.000000946499 Rises=F Damp=F
|
||
|
DIIS: error= 2.71D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -100.060955834283 IErMin= 6 ErrMin= 2.71D-05
|
||
|
ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 4.62D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.300D-03 0.347D-02 0.914D-02-0.153D-01-0.258D+00 0.126D+01
|
||
|
Coeff: -0.300D-03 0.347D-02 0.914D-02-0.153D-01-0.258D+00 0.126D+01
|
||
|
Gap= 0.681 Goal= None Shift= 0.000
|
||
|
RMSDP=3.00D-06 MaxDP=5.55D-05 DE=-9.46D-07 OVMax= 1.18D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -100.060955867084 Delta-E= -0.000000032801 Rises=F Damp=F
|
||
|
DIIS: error= 3.41D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -100.060955867084 IErMin= 7 ErrMin= 3.41D-06
|
||
|
ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 1.48D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.119D-04-0.340D-03-0.992D-03 0.110D-01-0.172D-01-0.993D-01
|
||
|
Coeff-Com: 0.111D+01
|
||
|
Coeff: 0.119D-04-0.340D-03-0.992D-03 0.110D-01-0.172D-01-0.993D-01
|
||
|
Coeff: 0.111D+01
|
||
|
Gap= 0.681 Goal= None Shift= 0.000
|
||
|
RMSDP=2.65D-07 MaxDP=3.54D-06 DE=-3.28D-08 OVMax= 1.01D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -100.060955867392 Delta-E= -0.000000000308 Rises=F Damp=F
|
||
|
DIIS: error= 3.08D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -100.060955867392 IErMin= 8 ErrMin= 3.08D-07
|
||
|
ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 3.36D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.200D-05 0.190D-04 0.107D-03-0.203D-02 0.559D-02 0.120D-01
|
||
|
Coeff-Com: -0.304D+00 0.129D+01
|
||
|
Coeff: 0.200D-05 0.190D-04 0.107D-03-0.203D-02 0.559D-02 0.120D-01
|
||
|
Coeff: -0.304D+00 0.129D+01
|
||
|
Gap= 0.681 Goal= None Shift= 0.000
|
||
|
RMSDP=4.25D-08 MaxDP=8.25D-07 DE=-3.08D-10 OVMax= 1.89D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -100.060955867401 Delta-E= -0.000000000009 Rises=F Damp=F
|
||
|
DIIS: error= 2.36D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -100.060955867401 IErMin= 9 ErrMin= 2.36D-08
|
||
|
ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 5.35D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.404D-06 0.318D-06-0.790D-05 0.210D-03-0.656D-03-0.764D-03
|
||
|
Coeff-Com: 0.339D-01-0.194D+00 0.116D+01
|
||
|
Coeff: -0.404D-06 0.318D-06-0.790D-05 0.210D-03-0.656D-03-0.764D-03
|
||
|
Coeff: 0.339D-01-0.194D+00 0.116D+01
|
||
|
Gap= 0.681 Goal= None Shift= 0.000
|
||
|
RMSDP=4.70D-09 MaxDP=9.07D-08 DE=-8.78D-12 OVMax= 1.70D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -100.060955867 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.47D-08 -V/T= 2.0009
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 9.996640989123D+01 PE=-2.505084265399D+02 EE= 4.530127525551D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 07:35:02 2019, MaxMem= 13421772800 cpu: 13.1
|
||
|
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 2.53D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 9.78D-05
|
||
|
Largest core mixing into a valence orbital is 1.66D-05
|
||
|
Largest valence mixing into a core orbital is 9.78D-05
|
||
|
Largest core mixing into a valence orbital is 1.66D-05
|
||
|
Range of M.O.s used for correlation: 2 69
|
||
|
NBasis= 69 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
||
|
NROrb= 68 NOA= 4 NOB= 4 NVA= 64 NVB= 64
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.18685387D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.18685387D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2106737367D-15
|
||
|
Leave Link 801 at Fri Apr 5 07:35:02 2019, MaxMem= 13421772800 cpu: 7.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 13421463052
|
||
|
LASXX= 152996 LTotXX= 152996 LenRXX= 152996
|
||
|
LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280
|
||
|
NonZer= 931872 LenScr= 1966080 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3000356
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 13421463052
|
||
|
LASXX= 152996 LTotXX= 152996 LenRXX= 881280
|
||
|
LTotAB= 143444 MaxLAS= 881280 LenRXY= 143444
|
||
|
NonZer= 931872 LenScr= 1966080 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2990804
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.6945243695D-02 E2= -0.3562580093D-01
|
||
|
alpha-beta T2 = 0.3813422419D-01 E2= -0.2086769780D+00
|
||
|
beta-beta T2 = 0.6945243695D-02 E2= -0.3562580093D-01
|
||
|
ANorm= 0.1025682559D+01
|
||
|
E2 = -0.2799285799D+00 EUMP2 = -0.10034088444729D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.10006095587D+03 E(PMP2)= -0.10034088445D+03
|
||
|
Leave Link 804 at Fri Apr 5 07:35:03 2019, MaxMem= 13421772800 cpu: 17.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
MP4(R+Q)= 0.18747991D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.1488396D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2769034053
|
||
|
E3= 0.11834256D-02 EROMP3= -0.10033970102D+03
|
||
|
E4(SDQ)= -0.31066250D-02 ROMP4(SDQ)= -0.10034280765D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.27687036 E(Corr)= -100.33782622
|
||
|
NORM(A)= 0.10249824D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.5158396D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2766720051
|
||
|
DE(Corr)= -0.27556145 E(CORR)= -100.33651731 Delta= 1.31D-03
|
||
|
NORM(A)= 0.10247960D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.2377729D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2787727291
|
||
|
DE(Corr)= -0.27648664 E(CORR)= -100.33744251 Delta=-9.25D-04
|
||
|
NORM(A)= 0.10253904D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 7.9435909D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2823391296
|
||
|
DE(Corr)= -0.27815836 E(CORR)= -100.33911422 Delta=-1.67D-03
|
||
|
NORM(A)= 0.10278295D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 5.0512437D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2810676608
|
||
|
DE(Corr)= -0.28286851 E(CORR)= -100.34382438 Delta=-4.71D-03
|
||
|
NORM(A)= 0.10267679D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.2096543D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2810873089
|
||
|
DE(Corr)= -0.28101611 E(CORR)= -100.34197198 Delta= 1.85D-03
|
||
|
NORM(A)= 0.10268105D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.0863387D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2810872474
|
||
|
DE(Corr)= -0.28108787 E(CORR)= -100.34204374 Delta=-7.18D-05
|
||
|
NORM(A)= 0.10268123D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 7.4958357D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2810875276
|
||
|
DE(Corr)= -0.28108778 E(CORR)= -100.34204365 Delta= 8.46D-08
|
||
|
NORM(A)= 0.10268127D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.2670407D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2810874551
|
||
|
DE(Corr)= -0.28108733 E(CORR)= -100.34204319 Delta= 4.58D-07
|
||
|
NORM(A)= 0.10268129D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 8.6557661D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2810873591
|
||
|
DE(Corr)= -0.28108747 E(CORR)= -100.34204334 Delta=-1.47D-07
|
||
|
NORM(A)= 0.10268129D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.1956915D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2810874087
|
||
|
DE(Corr)= -0.28108740 E(CORR)= -100.34204327 Delta= 7.09D-08
|
||
|
NORM(A)= 0.10268129D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 7.09D-08 Conv= 1.00D-07 ErrA1= 2.20D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.27D-02
|
||
|
Time for triples= 3592.85 seconds.
|
||
|
T4(CCSD)= -0.79446548D-02
|
||
|
T5(CCSD)= 0.41374240D-03
|
||
|
CCSD(T)= -0.10034957418D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 07:37:49 2019, MaxMem= 13421772800 cpu: 3842.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
|
||
|
(DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI)
|
||
|
(PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -26.29948 -1.60195 -0.76772 -0.65029 -0.65029
|
||
|
Alpha virt. eigenvalues -- 0.03049 0.13876 0.20129 0.20129 0.20796
|
||
|
Alpha virt. eigenvalues -- 0.28545 0.28545 0.31063 0.42711 0.71009
|
||
|
Alpha virt. eigenvalues -- 0.75987 0.75987 0.82667 0.82667 0.94895
|
||
|
Alpha virt. eigenvalues -- 1.04191 1.04191 1.06953 1.08553 1.08553
|
||
|
Alpha virt. eigenvalues -- 1.14526 1.14526 1.14908 1.66748 1.66748
|
||
|
Alpha virt. eigenvalues -- 1.98308 2.39037 2.73156 2.80809 2.80809
|
||
|
Alpha virt. eigenvalues -- 2.90409 2.90409 2.93436 2.93436 3.15914
|
||
|
Alpha virt. eigenvalues -- 3.15914 3.16136 3.62417 3.62417 4.08877
|
||
|
Alpha virt. eigenvalues -- 4.16343 4.16343 4.30252 4.30252 4.76827
|
||
|
Alpha virt. eigenvalues -- 4.76827 5.06303 5.65286 6.07161 6.07161
|
||
|
Alpha virt. eigenvalues -- 7.53892 8.82968 8.82968 8.91885 8.91885
|
||
|
Alpha virt. eigenvalues -- 9.23706 9.23706 9.34319 9.35890 9.35890
|
||
|
Alpha virt. eigenvalues -- 9.54877 9.54877 9.88007 14.60028
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -26.29948 -1.60195 -0.76772 -0.65029 -0.65029
|
||
|
1 1 F 1S 0.97645 -0.21646 -0.05114 0.00000 0.00000
|
||
|
2 2S -0.00890 0.52735 0.13341 0.00000 0.00000
|
||
|
3 3S 0.04382 0.15693 0.04415 0.00000 0.00000
|
||
|
4 4S 0.00481 0.34058 0.25287 0.00000 0.00000
|
||
|
5 5S 0.00040 0.03204 0.05668 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.38065
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.38065 0.00000
|
||
|
8 6PZ -0.00128 -0.03416 0.32343 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.47075
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.47075 0.00000
|
||
|
11 7PZ 0.00125 -0.04849 0.39117 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.33658
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.33658 0.00000
|
||
|
14 8PZ -0.00229 -0.02687 0.19378 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02933
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.02933 0.00000
|
||
|
17 9PZ -0.00020 -0.00418 0.01056 0.00000 0.00000
|
||
|
18 10D 0 0.00001 0.00268 -0.00797 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00376
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00376 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00054 0.00805 -0.01794 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01148
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.01148 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00102 0.00428 0.00179 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00955
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.00955 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00011 -0.00154 0.00335 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00229
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00229 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00005 -0.00074 0.00212 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00230
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00230 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00055 0.08549 -0.15931 0.00000 0.00000
|
||
|
48 2S -0.00251 0.04060 -0.27337 0.00000 0.00000
|
||
|
49 3S -0.00058 -0.02173 -0.06882 0.00000 0.00000
|
||
|
50 4S 0.00008 -0.00053 -0.00097 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01210
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.01210 0.00000
|
||
|
53 5PZ 0.00055 0.01501 -0.01478 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02043
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.02043 0.00000
|
||
|
56 6PZ -0.00015 0.00633 -0.05804 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00784
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00784 0.00000
|
||
|
59 7PZ 0.00002 -0.00642 -0.00798 0.00000 0.00000
|
||
|
60 8D 0 0.00014 0.00274 -0.00571 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00539
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00539 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00051 0.00170 -0.01100 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00100
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00100 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.03049 0.13876 0.20129 0.20129 0.20796
|
||
|
1 1 F 1S -0.02018 0.00740 0.00000 0.00000 0.04307
|
||
|
2 2S 0.05000 -0.05608 0.00000 0.00000 -0.12165
|
||
|
3 3S 0.01337 -0.01659 0.00000 0.00000 -0.05189
|
||
|
4 4S 0.37448 1.05849 0.00000 0.00000 0.38762
|
||
|
5 5S 1.39904 7.82206 0.00000 0.00000 -0.36423
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.10001 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.10001 0.00000 0.00000
|
||
|
8 6PZ -0.03545 0.09401 0.00000 0.00000 0.04015
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.07213 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.07213 0.00000 0.00000
|
||
|
11 7PZ -0.06251 0.06387 0.00000 0.00000 0.00162
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.29653 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.29653 0.00000 0.00000
|
||
|
14 8PZ -0.38017 -0.50164 0.00000 0.00000 -0.68001
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.36964 0.00000
|
||
|
16 9PY 0.00000 0.00000 1.36964 0.00000 0.00000
|
||
|
17 9PZ -0.22110 -2.32316 0.00000 0.00000 1.66423
|
||
|
18 10D 0 -0.00060 -0.00121 0.00000 0.00000 -0.00222
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.00154 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00154 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01577 0.02411 0.00000 0.00000 0.06438
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.02025 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.02025 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.09447 0.07883 0.00000 0.00000 0.18193
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.06924 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.06924 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00035 -0.00180 0.00000 0.00000 0.00011
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00163 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.00163 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.01150 0.00332 0.00000 0.00000 -0.03321
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.00194 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.00194 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.00763 0.02086 0.00000 0.00000 0.06562
|
||
|
48 2S -0.47827 -0.48064 0.00000 0.00000 -1.11129
|
||
|
49 3S -0.89454 -7.07731 0.00000 0.00000 2.40675
|
||
|
50 4S -1.31662 -1.10356 0.00000 0.00000 -0.77012
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00475 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00475 0.00000 0.00000
|
||
|
53 5PZ -0.00064 -0.00304 0.00000 0.00000 -0.04142
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.01523 0.00000
|
||
|
55 6PY 0.00000 0.00000 -0.01523 0.00000 0.00000
|
||
|
56 6PZ -0.14509 -0.45776 0.00000 0.00000 -0.33643
|
||
|
57 7PX 0.00000 0.00000 0.00000 -0.27808 0.00000
|
||
|
58 7PY 0.00000 0.00000 -0.27808 0.00000 0.00000
|
||
|
59 7PZ -0.25374 -2.70502 0.00000 0.00000 -0.44686
|
||
|
60 8D 0 -0.00898 -0.02049 0.00000 0.00000 -0.02826
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00736 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00736 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.01885 -0.25233 0.00000 0.00000 -0.01817
|
||
|
66 9D+1 0.00000 0.00000 0.00000 -0.05970 0.00000
|
||
|
67 9D-1 0.00000 0.00000 -0.05970 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.28545 0.28545 0.31063 0.42711 0.71009
|
||
|
1 1 F 1S 0.00000 0.00000 0.03863 0.03052 -0.03153
|
||
|
2 2S 0.00000 0.00000 -0.11084 -0.00288 0.11982
|
||
|
3 3S 0.00000 0.00000 -0.05273 0.00113 0.02023
|
||
|
4 4S 0.00000 0.00000 0.44959 -2.90014 0.37950
|
||
|
5 5S 0.00000 0.00000 4.75333 -14.96446 -8.24770
|
||
|
6 6PX 0.00000 -0.03956 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.03956 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.01983 0.15673 -0.07059
|
||
|
9 7PX 0.00000 -0.00079 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.00079 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.04742 0.33290 -0.15990
|
||
|
12 8PX 0.00000 -0.73219 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.73219 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.74843 1.79988 -0.47057
|
||
|
15 9PX 0.00000 -1.67866 0.00000 0.00000 0.00000
|
||
|
16 9PY -1.67866 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -1.89459 2.71814 2.55547
|
||
|
18 10D 0 0.00000 0.00000 -0.00201 0.00749 -0.02069
|
||
|
19 10D+1 0.00000 0.00077 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.01368 -0.09837 0.04614
|
||
|
24 11D+1 0.00000 -0.03245 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.03245 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.68871 -0.03143 -0.01926
|
||
|
29 12D+1 0.00000 0.36820 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.36820 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.01007 0.01009 0.00312
|
||
|
34 13F+1 0.00000 0.00711 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00711 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.06818 -0.00753 -0.05331
|
||
|
41 14F+1 0.00000 -0.04010 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.04010 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.03100 0.05233 -0.16449
|
||
|
48 2S 0.00000 0.00000 -2.37120 1.44673 -2.47252
|
||
|
49 3S 0.00000 0.00000 -3.45417 15.11356 9.99338
|
||
|
50 4S 0.00000 0.00000 -0.43612 0.86910 -0.03327
|
||
|
51 5PX 0.00000 0.01093 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.01093 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.01047 -0.01181 -0.07434
|
||
|
54 6PX 0.00000 0.26373 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.26373 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 -0.68844 0.94373 0.21842
|
||
|
57 7PX 0.00000 2.40168 0.00000 0.00000 0.00000
|
||
|
58 7PY 2.40168 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.60900 5.34677 1.82186
|
||
|
60 8D 0 0.00000 0.00000 -0.03404 0.05742 -0.02067
|
||
|
61 8D+1 0.00000 0.00917 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00917 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.18723 0.62632 -0.04595
|
||
|
66 9D+1 0.00000 0.37456 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.37456 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.75987 0.75987 0.82667 0.82667 0.94895
|
||
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.02655
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.12820
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.04276
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.71488
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -6.09971
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.01418 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.01418 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.09564
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.10931 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.10931 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.11696
|
||
|
12 8PX 0.00000 0.00000 0.00000 2.44373 0.00000
|
||
|
13 8PY 0.00000 0.00000 2.44373 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.27127
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.20765 0.00000
|
||
|
16 9PY 0.00000 0.00000 1.20765 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.79690
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00743
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.01310 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.01310 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.02013 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.02013 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.04132
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.01140 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.01140 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.03134 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.03134 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00983
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -1.40161 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -1.40161 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.22441 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.22441 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00315
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.02176 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.02176 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.01390 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.01390 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.02995
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.13362 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.13362 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.04226 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.04226 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.13982
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.46559
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 7.54777
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.25452
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.03049 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.03049 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03302
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.87072 0.00000
|
||
|
55 6PY 0.00000 0.00000 -0.87072 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.98895
|
||
|
57 7PX 0.00000 0.00000 0.00000 -2.29551 0.00000
|
||
|
58 7PY 0.00000 0.00000 -2.29551 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 3.40016
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.01711
|
||
|
61 8D+1 0.00000 0.00000 0.00000 -0.02015 0.00000
|
||
|
62 8D-1 0.00000 0.00000 -0.02015 0.00000 0.00000
|
||
|
63 8D+2 0.00000 -0.04750 0.00000 0.00000 0.00000
|
||
|
64 8D-2 -0.04750 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 2.04287
|
||
|
66 9D+1 0.00000 0.00000 0.00000 -1.98863 0.00000
|
||
|
67 9D-1 0.00000 0.00000 -1.98863 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.87481 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.87481 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.04191 1.04191 1.06953 1.08553 1.08553
|
||
|
1 1 F 1S 0.00000 0.00000 0.09995 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.10590 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.00776 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -5.80386 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -3.84783 0.00000 0.00000
|
||
|
6 6PX -0.00519 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.00519 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.04350 0.00000 0.00000
|
||
|
9 7PX -0.05641 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.05641 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.15223 0.00000 0.00000
|
||
|
12 8PX 0.96863 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.96863 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 6.93149 0.00000 0.00000
|
||
|
15 9PX -0.30592 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.30592 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.80021 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.01170 0.00000 0.00000
|
||
|
19 10D+1 0.03914 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.03914 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.03903 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.03903
|
||
|
23 11D 0 0.00000 0.00000 -0.13041 0.00000 0.00000
|
||
|
24 11D+1 -0.09800 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.09800 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.14140 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.14140
|
||
|
28 12D 0 0.00000 0.00000 -3.24462 0.00000 0.00000
|
||
|
29 12D+1 0.81730 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.81730 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 1.41996 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.41996
|
||
|
33 13F 0 0.00000 0.00000 -0.02742 0.00000 0.00000
|
||
|
34 13F+1 -0.00176 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.00176 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.01323 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.01323
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.26066 0.00000 0.00000
|
||
|
41 14F+1 -0.00851 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.00851 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 -0.04905 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.04905
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.01014 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 10.68975 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 1.51840 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.40504 0.00000 0.00000
|
||
|
51 5PX 0.00536 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00536 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.08194 0.00000 0.00000
|
||
|
54 6PX -0.21775 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 -0.21775 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 2.87172 0.00000 0.00000
|
||
|
57 7PX 0.05226 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.05226 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.31454 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.11787 0.00000 0.00000
|
||
|
61 8D+1 0.02211 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.02211 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.02905 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.02905
|
||
|
65 9D 0 0.00000 0.00000 -0.42656 0.00000 0.00000
|
||
|
66 9D+1 -0.95300 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 -0.95300 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 -1.08453 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -1.08453
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.14526 1.14526 1.14908 1.66748 1.66748
|
||
|
1 1 F 1S 0.00000 0.00000 0.02624 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00400 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.04260 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -6.31636 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -11.53369 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.26422 0.00000 0.00000 -0.00830
|
||
|
7 6PY -0.26422 0.00000 0.00000 -0.00830 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.24823 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.74968 0.00000 0.00000 -0.16853
|
||
|
10 7PY -0.74968 0.00000 0.00000 -0.16853 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.06550 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.18298 0.00000 0.00000 4.44758
|
||
|
13 8PY 1.18298 0.00000 0.00000 4.44758 0.00000
|
||
|
14 8PZ 0.00000 0.00000 5.11965 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.50624 0.00000 0.00000 0.58319
|
||
|
16 9PY -0.50624 0.00000 0.00000 0.58319 0.00000
|
||
|
17 9PZ 0.00000 0.00000 1.64263 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.03649 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00601 0.00000 0.00000 0.00506
|
||
|
20 10D-1 0.00601 0.00000 0.00000 0.00506 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.36177 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.04020 0.00000 0.00000 0.02526
|
||
|
25 11D-1 -0.04020 0.00000 0.00000 0.02526 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.23087 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.09949 0.00000 0.00000 -2.68864
|
||
|
30 12D-1 0.09949 0.00000 0.00000 -2.68864 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.01746 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00051 0.00000 0.00000 -0.03653
|
||
|
35 13F-1 0.00051 0.00000 0.00000 -0.03653 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.06333 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.03029 0.00000 0.00000 0.25499
|
||
|
42 14F-1 0.03029 0.00000 0.00000 0.25499 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.07454 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 5.07531 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 12.19519 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.49442 0.00000 0.00000
|
||
|
51 5PX 0.00000 -0.03754 0.00000 0.00000 0.08591
|
||
|
52 5PY -0.03754 0.00000 0.00000 0.08591 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.08600 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.23862 0.00000 0.00000 -4.05791
|
||
|
55 6PY 0.23862 0.00000 0.00000 -4.05791 0.00000
|
||
|
56 6PZ 0.00000 0.00000 3.15952 0.00000 0.00000
|
||
|
57 7PX 0.00000 -0.06658 0.00000 0.00000 -1.46808
|
||
|
58 7PY -0.06658 0.00000 0.00000 -1.46808 0.00000
|
||
|
59 7PZ 0.00000 0.00000 3.91227 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.21171 0.00000 0.00000
|
||
|
61 8D+1 0.00000 -0.05947 0.00000 0.00000 -0.14412
|
||
|
62 8D-1 -0.05947 0.00000 0.00000 -0.14412 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.68629 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.26997 0.00000 0.00000 -2.18677
|
||
|
67 9D-1 0.26997 0.00000 0.00000 -2.18677 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.98308 2.39037 2.73156 2.80809 2.80809
|
||
|
1 1 F 1S 0.03781 0.00465 0.00014 0.00000 0.00000
|
||
|
2 2S -0.29766 1.15587 1.26042 0.00000 0.00000
|
||
|
3 3S -0.11389 0.30517 0.54963 0.00000 0.00000
|
||
|
4 4S -5.32274 -2.54767 -17.86941 0.00000 0.00000
|
||
|
5 5S -8.05061 -2.32930 -6.25597 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.21020 -0.04139 0.10731 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.63091 -0.30389 1.59046 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 1.69475 2.78501 10.55590 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 1.63550 0.77738 0.59233 0.00000 0.00000
|
||
|
18 10D 0 0.00376 -0.01212 0.03571 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00329 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00329
|
||
|
23 11D 0 0.31251 0.38893 -1.05549 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 1.07613 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.07613
|
||
|
28 12D 0 -0.22619 -1.45611 -2.82332 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.59873 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.59873
|
||
|
33 13F 0 -0.01586 0.04775 0.06954 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.05295 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.05295
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.14327 -0.40804 0.28960 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 -0.39986 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.39986
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.39786 0.44662 -0.64072 0.00000 0.00000
|
||
|
48 2S 2.16883 2.61096 18.68539 0.00000 0.00000
|
||
|
49 3S 9.94727 2.25050 5.83881 0.00000 0.00000
|
||
|
50 4S 0.13801 -0.01814 0.37708 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.29591 -0.10715 0.44071 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 3.53730 0.27714 7.71801 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 2.89217 0.01008 2.21814 0.00000 0.00000
|
||
|
60 8D 0 -0.03154 0.08688 0.54647 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.20143 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.20143
|
||
|
65 9D 0 1.48473 -0.83395 0.83284 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 -0.07454 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.07454
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.90409 2.90409 2.93436 2.93436 3.15914
|
||
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.02942 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.02942 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.03645 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.03645 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.47278 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.47278 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.24959 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.24959 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.01503 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.01503 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00520
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 1.16088 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.16088 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.64903
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 -0.58390 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.58390 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.69933
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.02290 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.02290 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.13580
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.15783 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.15783 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.15862 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.15862 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 1.01528
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 1.08642 0.00000
|
||
|
46 14F-3 0.00000 0.00000 1.08642 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX -0.22750 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.22750 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.49790 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.49790 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX -0.25229 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 -0.25229 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 -0.14564 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 -0.14564 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.08011
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.38745 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.38745 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.51538
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.15914 3.16136 3.62417 3.62417 4.08877
|
||
|
1 1 F 1S 0.00000 -0.00297 0.00000 0.00000 -0.04636
|
||
|
2 2S 0.00000 -0.43469 0.00000 0.00000 0.20556
|
||
|
3 3S 0.00000 -0.15368 0.00000 0.00000 0.21919
|
||
|
4 4S 0.00000 -1.17731 0.00000 0.00000 -6.50929
|
||
|
5 5S 0.00000 -3.17583 0.00000 0.00000 -4.61662
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.03484 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.03484 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.09046 0.00000 0.00000 0.07835
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.03559 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.03559 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.32507 0.00000 0.00000 0.55092
|
||
|
12 8PX 0.00000 0.00000 0.00000 -3.00346 0.00000
|
||
|
13 8PY 0.00000 0.00000 -3.00346 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.54393 0.00000 0.00000 4.73288
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.36023 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.36023 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.40638 0.00000 0.00000 0.91385
|
||
|
18 10D 0 0.00000 -0.02917 0.00000 0.00000 -0.03483
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.00533 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00533 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00520 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -1.11575 0.00000 0.00000 -0.42084
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.14418 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.14418 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.64903 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 1.42993 0.00000 0.00000 -1.54762
|
||
|
29 12D+1 0.00000 0.00000 0.00000 1.91956 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.91956 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 -0.69933 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.09453 0.00000 0.00000 -0.06474
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.15886 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.15886 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.13580 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.69691 0.00000 0.00000 0.94767
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -1.56712 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -1.56712 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 1.01528 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.18267 0.00000 0.00000 0.97947
|
||
|
48 2S 0.00000 -1.18930 0.00000 0.00000 6.59511
|
||
|
49 3S 0.00000 4.47224 0.00000 0.00000 4.59491
|
||
|
50 4S 0.00000 0.03193 0.00000 0.00000 0.16194
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.06107 0.00000
|
||
|
52 5PY 0.00000 0.00000 -0.06107 0.00000 0.00000
|
||
|
53 5PZ 0.00000 -0.27542 0.00000 0.00000 -0.40816
|
||
|
54 6PX 0.00000 0.00000 0.00000 3.12933 0.00000
|
||
|
55 6PY 0.00000 0.00000 3.12933 0.00000 0.00000
|
||
|
56 6PZ 0.00000 1.48504 0.00000 0.00000 3.21697
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.84721 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.84721 0.00000 0.00000
|
||
|
59 7PZ 0.00000 1.62178 0.00000 0.00000 0.95278
|
||
|
60 8D 0 0.00000 0.23370 0.00000 0.00000 0.83084
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.15131 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.15131 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 -0.08011 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.66736 0.00000 0.00000 0.03370
|
||
|
66 9D+1 0.00000 0.00000 0.00000 1.32902 0.00000
|
||
|
67 9D-1 0.00000 0.00000 1.32902 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.51538 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.16343 4.16343 4.30252 4.30252 4.76827
|
||
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.05783 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.05783 0.00000 0.85357
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.17799 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.17799 0.00000 -0.73592
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -2.00023 0.00000
|
||
|
13 8PY 0.00000 0.00000 -2.00023 0.00000 1.40148
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.02047 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.02047 0.00000 -0.15214
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.03468 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.03468 0.00000 0.01546
|
||
|
21 10D+2 -0.00771 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.00771 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.37708 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.37708 0.00000 -0.87311
|
||
|
26 11D+2 -0.35562 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.35562 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 1.15176 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.15176 0.00000 -0.41788
|
||
|
31 12D+2 0.10645 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.10645 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.06293 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.06293 0.00000 -0.05203
|
||
|
36 13F+2 -0.07264 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.07264 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.26505 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.26505 0.00000 0.79938
|
||
|
43 14F+2 0.63148 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.63148 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 -1.05231 0.00000
|
||
|
52 5PY 0.00000 0.00000 -1.05231 0.00000 -0.79357
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 2.72255 0.00000
|
||
|
55 6PY 0.00000 0.00000 2.72255 0.00000 -0.85790
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.20292 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.20292 0.00000 -0.15818
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 1.03193 0.00000
|
||
|
62 8D-1 0.00000 0.00000 1.03193 0.00000 -0.92792
|
||
|
63 8D+2 1.20028 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 1.20028 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.71659 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.71659 0.00000 -0.14491
|
||
|
68 9D+2 -0.27779 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 -0.27779 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.76827 5.06303 5.65286 6.07161 6.07161
|
||
|
1 1 F 1S 0.00000 -0.06028 0.00550 0.00000 0.00000
|
||
|
2 2S 0.00000 0.24738 -0.97776 0.00000 0.00000
|
||
|
3 3S 0.00000 0.10196 -0.39335 0.00000 0.00000
|
||
|
4 4S 0.00000 -1.71664 -8.86892 0.00000 0.00000
|
||
|
5 5S 0.00000 -2.27056 -2.96337 0.00000 0.00000
|
||
|
6 6PX 0.85357 0.00000 0.00000 0.00000 -0.90688
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.90688 0.00000
|
||
|
8 6PZ 0.00000 -0.67551 -0.22383 0.00000 0.00000
|
||
|
9 7PX -0.73592 0.00000 0.00000 0.00000 1.56952
|
||
|
10 7PY 0.00000 0.00000 0.00000 1.56952 0.00000
|
||
|
11 7PZ 0.00000 0.14403 2.38718 0.00000 0.00000
|
||
|
12 8PX 1.40148 0.00000 0.00000 0.00000 0.50958
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.50958 0.00000
|
||
|
14 8PZ 0.00000 -0.19053 3.18056 0.00000 0.00000
|
||
|
15 9PX -0.15214 0.00000 0.00000 0.00000 0.05723
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.05723 0.00000
|
||
|
17 9PZ 0.00000 0.48084 0.30118 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.10050 0.11950 0.00000 0.00000
|
||
|
19 10D+1 0.01546 0.00000 0.00000 0.00000 -0.02874
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.02874 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.81388 -0.24658 0.00000 0.00000
|
||
|
24 11D+1 -0.87311 0.00000 0.00000 0.00000 -1.09617
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -1.09617 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.08966 -0.16388 0.00000 0.00000
|
||
|
29 12D+1 -0.41788 0.00000 0.00000 0.00000 -0.54996
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.54996 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.02249 0.21646 0.00000 0.00000
|
||
|
34 13F+1 -0.05203 0.00000 0.00000 0.00000 -0.09730
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.09730 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.38612 -0.93456 0.00000 0.00000
|
||
|
41 14F+1 0.79938 0.00000 0.00000 0.00000 1.02615
|
||
|
42 14F-1 0.00000 0.00000 0.00000 1.02615 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 -0.92259 -1.61360 0.00000 0.00000
|
||
|
48 2S 0.00000 0.36664 9.06955 0.00000 0.00000
|
||
|
49 3S 0.00000 3.12303 3.58629 0.00000 0.00000
|
||
|
50 4S 0.00000 0.02070 0.11185 0.00000 0.00000
|
||
|
51 5PX -0.79357 0.00000 0.00000 0.00000 -0.89601
|
||
|
52 5PY 0.00000 0.00000 0.00000 -0.89601 0.00000
|
||
|
53 5PZ 0.00000 -1.41579 -0.11333 0.00000 0.00000
|
||
|
54 6PX -0.85790 0.00000 0.00000 0.00000 -1.24866
|
||
|
55 6PY 0.00000 0.00000 0.00000 -1.24866 0.00000
|
||
|
56 6PZ 0.00000 1.54075 6.07724 0.00000 0.00000
|
||
|
57 7PX -0.15818 0.00000 0.00000 0.00000 -0.00064
|
||
|
58 7PY 0.00000 0.00000 0.00000 -0.00064 0.00000
|
||
|
59 7PZ 0.00000 1.01544 1.41493 0.00000 0.00000
|
||
|
60 8D 0 0.00000 -0.58216 1.76171 0.00000 0.00000
|
||
|
61 8D+1 -0.92792 0.00000 0.00000 0.00000 -1.36775
|
||
|
62 8D-1 0.00000 0.00000 0.00000 -1.36775 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.82140 1.07686 0.00000 0.00000
|
||
|
66 9D+1 -0.14491 0.00000 0.00000 0.00000 -0.13474
|
||
|
67 9D-1 0.00000 0.00000 0.00000 -0.13474 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.53892 8.82968 8.82968 8.91885 8.91885
|
||
|
1 1 F 1S 0.09410 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.29234 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.12738 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -11.00952 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -2.13298 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -1.15497 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 3.42648 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 6.03309 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.12178 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00743 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.19193
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.19193 0.00000
|
||
|
23 11D 0 -1.62644 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.11163
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.11163 0.00000
|
||
|
28 12D 0 -1.81797 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.08315
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.08315 0.00000
|
||
|
33 13F 0 -0.27832 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 1.24500
|
||
|
37 13F-2 0.00000 0.00000 0.00000 1.24500 0.00000
|
||
|
38 13F+3 0.00000 1.23811 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 1.23811 0.00000 0.00000
|
||
|
40 14F 0 0.92792 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.70253
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -0.70253 0.00000
|
||
|
45 14F+3 0.00000 -0.61443 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 -0.61443 0.00000 0.00000
|
||
|
47 2 H 1S 1.25871 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 11.63838 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 1.66873 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.17623 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 1.53603 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 4.57065 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.72836 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.91076 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.05622
|
||
|
64 8D-2 0.00000 0.00000 0.00000 -0.05622 0.00000
|
||
|
65 9D 0 0.34753 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.15932
|
||
|
69 9D-2 0.00000 0.00000 0.00000 -0.15932 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 9.23706 9.23706 9.34319 9.35890 9.35890
|
||
|
1 1 F 1S 0.00000 0.00000 -0.36943 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.83177 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.62224 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 4.94035 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.93717 0.00000 0.00000
|
||
|
6 6PX -0.03641 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.03641 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.38391 0.00000 0.00000
|
||
|
9 7PX 0.10515 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.10515 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -1.48188 0.00000 0.00000
|
||
|
12 8PX -1.19808 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -1.19808 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -2.34692 0.00000 0.00000
|
||
|
15 9PX -0.11823 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.11823 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.06584 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00376 0.00000 0.00000
|
||
|
19 10D+1 -0.36959 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.36959 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.19097
|
||
|
22 10D-2 0.00000 0.00000 0.00000 1.19097 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.79221 0.00000 0.00000
|
||
|
24 11D+1 0.23667 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.23667 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.85588
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.85588 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.50866 0.00000 0.00000
|
||
|
29 12D+1 0.65444 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.65444 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.41116
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.41116 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -1.25375 0.00000 0.00000
|
||
|
34 13F+1 1.25762 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 1.25762 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.21102
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.21102 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.41096 0.00000 0.00000
|
||
|
41 14F+1 -0.87890 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.87890 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.11760
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -0.11760 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.41527 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -4.60330 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -1.01769 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.03058 0.00000 0.00000
|
||
|
51 5PX -0.10751 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.10751 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.90266 0.00000 0.00000
|
||
|
54 6PX 1.22124 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 1.22124 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 -1.88466 0.00000 0.00000
|
||
|
57 7PX 0.31017 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.31017 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.44508 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.48926 0.00000 0.00000
|
||
|
61 8D+1 -0.05069 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 -0.05069 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.07611
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.07611 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.05441 0.00000 0.00000
|
||
|
66 9D+1 0.54967 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.54967 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.13930
|
||
|
69 9D-2 0.00000 0.00000 0.00000 -0.13930 0.00000
|
||
|
66 67 68 69
|
||
|
V V V V
|
||
|
Eigenvalues -- 9.54877 9.54877 9.88007 14.60028
|
||
|
1 1 F 1S 0.00000 0.00000 0.16415 1.49322
|
||
|
2 2S 0.00000 0.00000 0.20063 4.98893
|
||
|
3 3S 0.00000 0.00000 -0.44368 -2.50861
|
||
|
4 4S 0.00000 0.00000 -1.08300 -4.28085
|
||
|
5 5S 0.00000 0.00000 0.14702 -1.80323
|
||
|
6 6PX -0.09627 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.09627 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.12962 0.23639
|
||
|
9 7PX 0.26318 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.26318 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.10063 -1.57946
|
||
|
12 8PX 0.04770 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.04770 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.46493 3.53956
|
||
|
15 9PX -0.16909 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.16909 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.07694 0.45940
|
||
|
18 10D 0 0.00000 0.00000 -1.23401 0.22521
|
||
|
19 10D+1 1.17666 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 1.17666 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 1.05775 0.42748
|
||
|
24 11D+1 -1.15224 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -1.15224 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.45818 -1.74320
|
||
|
29 12D+1 0.35839 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.35839 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.01166 -0.62954
|
||
|
34 13F+1 0.38978 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.38978 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.27232 0.68204
|
||
|
41 14F+1 0.03684 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.03684 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.74990 0.08290
|
||
|
48 2S 0.00000 0.00000 1.67383 3.34119
|
||
|
49 3S 0.00000 0.00000 -0.22513 1.53902
|
||
|
50 4S 0.00000 0.00000 -0.02055 0.04328
|
||
|
51 5PX -0.31812 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.31812 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.13460 -0.83482
|
||
|
54 6PX -0.11448 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 -0.11448 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.79845 -0.11591
|
||
|
57 7PX 0.20972 0.00000 0.00000 0.00000
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||
|
58 7PY 0.00000 0.20972 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.19764 0.16419
|
||
|
60 8D 0 0.00000 0.00000 0.41446 -0.87910
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||
|
61 8D+1 -0.37652 0.00000 0.00000 0.00000
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||
|
62 8D-1 0.00000 -0.37652 0.00000 0.00000
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||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
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||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
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||
|
65 9D 0 0.00000 0.00000 0.00081 -0.54922
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||
|
66 9D+1 0.00624 0.00000 0.00000 0.00000
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||
|
67 9D-1 0.00000 0.00624 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
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||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 1.00293
|
||
|
2 2S -0.12967 0.29598
|
||
|
3 3S 0.00656 0.08826 0.02850
|
||
|
4 4S -0.08195 0.21330 0.06482 0.17996
|
||
|
5 5S -0.00944 0.02445 0.00755 0.02525 0.00424
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.01040 0.02515 0.00886 0.07015 0.01724
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00829 0.02660 0.00971 0.08240 0.02062
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00633 0.01170 0.00424 0.03984 0.01012
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00017 -0.00079 -0.00020 0.00125 0.00046
|
||
|
18 10D 0 -0.00016 0.00035 0.00007 -0.00110 -0.00037
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
23 11D 0 -0.00135 0.00186 0.00045 -0.00180 -0.00076
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||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
28 12D 0 -0.00002 0.00249 0.00079 0.00191 0.00024
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||
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00027 -0.00037 -0.00009 0.00032 0.00014
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||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00001 -0.00011 -0.00002 0.00028 0.00010
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.00982 0.02383 0.00641 -0.01117 -0.00629
|
||
|
48 2S 0.00274 -0.01504 -0.00581 -0.05531 -0.01420
|
||
|
49 3S 0.00766 -0.02063 -0.00647 -0.02481 -0.00460
|
||
|
50 4S 0.00024 -0.00041 -0.00012 -0.00042 -0.00007
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.00196 0.00594 0.00173 0.00138 -0.00036
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00145 -0.00441 -0.00158 -0.01252 -0.00309
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00181 -0.00445 -0.00136 -0.00420 -0.00066
|
||
|
60 8D 0 -0.00016 0.00068 0.00018 -0.00051 -0.00024
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
65 9D 0 0.00069 -0.00058 -0.00020 -0.00220 -0.00057
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||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.14489
|
||
|
7 6PY 0.00000 0.14489
|
||
|
8 6PZ 0.00000 0.00000 0.10578
|
||
|
9 7PX 0.17919 0.00000 0.00000 0.22161
|
||
|
10 7PY 0.00000 0.17919 0.00000 0.00000 0.22161
|
||
|
11 7PZ 0.00000 0.00000 0.12817 0.00000 0.00000
|
||
|
12 8PX 0.12812 0.00000 0.00000 0.15844 0.00000
|
||
|
13 8PY 0.00000 0.12812 0.00000 0.00000 0.15844
|
||
|
14 8PZ 0.00000 0.00000 0.06359 0.00000 0.00000
|
||
|
15 9PX 0.01116 0.00000 0.00000 0.01381 0.00000
|
||
|
16 9PY 0.00000 0.01116 0.00000 0.00000 0.01381
|
||
|
17 9PZ 0.00000 0.00000 0.00356 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00267 0.00000 0.00000
|
||
|
19 10D+1 -0.00143 0.00000 0.00000 -0.00177 0.00000
|
||
|
20 10D-1 0.00000 -0.00143 0.00000 0.00000 -0.00177
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00608 0.00000 0.00000
|
||
|
24 11D+1 -0.00437 0.00000 0.00000 -0.00540 0.00000
|
||
|
25 11D-1 0.00000 -0.00437 0.00000 0.00000 -0.00540
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00043 0.00000 0.00000
|
||
|
29 12D+1 -0.00363 0.00000 0.00000 -0.00449 0.00000
|
||
|
30 12D-1 0.00000 -0.00363 0.00000 0.00000 -0.00449
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 13F 0 0.00000 0.00000 0.00114 0.00000 0.00000
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||
|
34 13F+1 0.00087 0.00000 0.00000 0.00108 0.00000
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||
|
35 13F-1 0.00000 0.00087 0.00000 0.00000 0.00108
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||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
40 14F 0 0.00000 0.00000 0.00071 0.00000 0.00000
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||
|
41 14F+1 0.00088 0.00000 0.00000 0.00108 0.00000
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||
|
42 14F-1 0.00000 0.00088 0.00000 0.00000 0.00108
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||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
47 2 H 1S 0.00000 0.00000 -0.05445 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.08980 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.02152 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.00030 0.00000 0.00000
|
||
|
51 5PX 0.00461 0.00000 0.00000 0.00570 0.00000
|
||
|
52 5PY 0.00000 0.00461 0.00000 0.00000 0.00570
|
||
|
53 5PZ 0.00000 0.00000 -0.00529 0.00000 0.00000
|
||
|
54 6PX 0.00778 0.00000 0.00000 0.00962 0.00000
|
||
|
55 6PY 0.00000 0.00778 0.00000 0.00000 0.00962
|
||
|
56 6PZ 0.00000 0.00000 -0.01899 0.00000 0.00000
|
||
|
57 7PX 0.00298 0.00000 0.00000 0.00369 0.00000
|
||
|
58 7PY 0.00000 0.00298 0.00000 0.00000 0.00369
|
||
|
59 7PZ 0.00000 0.00000 -0.00236 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.00194 0.00000 0.00000
|
||
|
61 8D+1 0.00205 0.00000 0.00000 0.00254 0.00000
|
||
|
62 8D-1 0.00000 0.00205 0.00000 0.00000 0.00254
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00362 0.00000 0.00000
|
||
|
66 9D+1 0.00038 0.00000 0.00000 0.00047 0.00000
|
||
|
67 9D-1 0.00000 0.00038 0.00000 0.00000 0.00047
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.15537
|
||
|
12 8PX 0.00000 0.11328
|
||
|
13 8PY 0.00000 0.00000 0.11328
|
||
|
14 8PZ 0.07710 0.00000 0.00000 0.03828
|
||
|
15 9PX 0.00000 0.00987 0.00000 0.00000 0.00086
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||
|
16 9PY 0.00000 0.00000 0.00987 0.00000 0.00000
|
||
|
17 9PZ 0.00433 0.00000 0.00000 0.00216 0.00000
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||
|
18 10D 0 -0.00325 0.00000 0.00000 -0.00162 0.00000
|
||
|
19 10D+1 0.00000 -0.00127 0.00000 0.00000 -0.00011
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||
|
20 10D-1 0.00000 0.00000 -0.00127 0.00000 0.00000
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||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
23 11D 0 -0.00741 0.00000 0.00000 -0.00369 0.00000
|
||
|
24 11D+1 0.00000 -0.00386 0.00000 0.00000 -0.00034
|
||
|
25 11D-1 0.00000 0.00000 -0.00386 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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28 12D 0 0.00049 0.00000 0.00000 0.00023 0.00000
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||
|
29 12D+1 0.00000 -0.00321 0.00000 0.00000 -0.00028
|
||
|
30 12D-1 0.00000 0.00000 -0.00321 0.00000 0.00000
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||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 13F 0 0.00139 0.00000 0.00000 0.00069 0.00000
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||
|
34 13F+1 0.00000 0.00077 0.00000 0.00000 0.00007
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||
|
35 13F-1 0.00000 0.00000 0.00077 0.00000 0.00000
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||
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
40 14F 0 0.00086 0.00000 0.00000 0.00043 0.00000
|
||
|
41 14F+1 0.00000 0.00077 0.00000 0.00000 0.00007
|
||
|
42 14F-1 0.00000 0.00000 0.00077 0.00000 0.00000
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||
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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47 2 H 1S -0.06646 0.00000 0.00000 -0.03317 0.00000
|
||
|
48 2S -0.10890 0.00000 0.00000 -0.05406 0.00000
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||
|
49 3S -0.02587 0.00000 0.00000 -0.01275 0.00000
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||
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50 4S -0.00035 0.00000 0.00000 -0.00017 0.00000
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||
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51 5PX 0.00000 0.00407 0.00000 0.00000 0.00035
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||
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52 5PY 0.00000 0.00000 0.00407 0.00000 0.00000
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||
|
53 5PZ -0.00651 0.00000 0.00000 -0.00327 0.00000
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||
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54 6PX 0.00000 0.00688 0.00000 0.00000 0.00060
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||
|
55 6PY 0.00000 0.00000 0.00688 0.00000 0.00000
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||
|
56 6PZ -0.02301 0.00000 0.00000 -0.01142 0.00000
|
||
|
57 7PX 0.00000 0.00264 0.00000 0.00000 0.00023
|
||
|
58 7PY 0.00000 0.00000 0.00264 0.00000 0.00000
|
||
|
59 7PZ -0.00281 0.00000 0.00000 -0.00137 0.00000
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||
|
60 8D 0 -0.00237 0.00000 0.00000 -0.00118 0.00000
|
||
|
61 8D+1 0.00000 0.00182 0.00000 0.00000 0.00016
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62 8D-1 0.00000 0.00000 0.00182 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 -0.00439 0.00000 0.00000 -0.00218 0.00000
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66 9D+1 0.00000 0.00034 0.00000 0.00000 0.00003
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67 9D-1 0.00000 0.00000 0.00034 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00086
|
||
|
17 9PZ 0.00000 0.00013
|
||
|
18 10D 0 0.00000 -0.00010 0.00007
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00001
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||
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20 10D-1 -0.00011 0.00000 0.00000 0.00000 0.00001
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 -0.00022 0.00016 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00004 0.00000
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25 11D-1 -0.00034 0.00000 0.00000 0.00000 0.00004
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00004 0.00000
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30 12D-1 -0.00028 0.00000 0.00000 0.00000 0.00004
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00004 -0.00003 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
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35 13F-1 0.00007 0.00000 0.00000 0.00000 -0.00001
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00003 -0.00002 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
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42 14F-1 0.00007 0.00000 0.00000 0.00000 -0.00001
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 -0.00204 0.00150 0.00000 0.00000
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48 2S 0.00000 -0.00305 0.00229 0.00000 0.00000
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49 3S 0.00000 -0.00064 0.00049 0.00000 0.00000
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||
|
50 4S 0.00000 -0.00001 0.00001 0.00000 0.00000
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||
|
51 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000
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||
|
52 5PY 0.00035 0.00000 0.00000 0.00000 -0.00005
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||
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53 5PZ 0.00000 -0.00022 0.00016 0.00000 0.00000
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||
|
54 6PX 0.00000 0.00000 0.00000 -0.00008 0.00000
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||
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55 6PY 0.00060 0.00000 0.00000 0.00000 -0.00008
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||
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56 6PZ 0.00000 -0.00064 0.00048 0.00000 0.00000
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||
|
57 7PX 0.00000 0.00000 0.00000 -0.00003 0.00000
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||
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58 7PY 0.00023 0.00000 0.00000 0.00000 -0.00003
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||
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59 7PZ 0.00000 -0.00006 0.00005 0.00000 0.00000
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60 8D 0 0.00000 -0.00007 0.00005 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
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||
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62 8D-1 0.00016 0.00000 0.00000 0.00000 -0.00002
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||
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 1.00293
|
||
|
2 2S -0.12967 0.29598
|
||
|
3 3S 0.00656 0.08826 0.02850
|
||
|
4 4S -0.08195 0.21330 0.06482 0.17996
|
||
|
5 5S -0.00944 0.02445 0.00755 0.02525 0.00424
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.01040 0.02515 0.00886 0.07015 0.01724
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00829 0.02660 0.00971 0.08240 0.02062
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00633 0.01170 0.00424 0.03984 0.01012
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00017 -0.00079 -0.00020 0.00125 0.00046
|
||
|
18 10D 0 -0.00016 0.00035 0.00007 -0.00110 -0.00037
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00135 0.00186 0.00045 -0.00180 -0.00076
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00002 0.00249 0.00079 0.00191 0.00024
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00027 -0.00037 -0.00009 0.00032 0.00014
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00001 -0.00011 -0.00002 0.00028 0.00010
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.00982 0.02383 0.00641 -0.01117 -0.00629
|
||
|
48 2S 0.00274 -0.01504 -0.00581 -0.05531 -0.01420
|
||
|
49 3S 0.00766 -0.02063 -0.00647 -0.02481 -0.00460
|
||
|
50 4S 0.00024 -0.00041 -0.00012 -0.00042 -0.00007
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.00196 0.00594 0.00173 0.00138 -0.00036
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00145 -0.00441 -0.00158 -0.01252 -0.00309
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00181 -0.00445 -0.00136 -0.00420 -0.00066
|
||
|
60 8D 0 -0.00016 0.00068 0.00018 -0.00051 -0.00024
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00069 -0.00058 -0.00020 -0.00220 -0.00057
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.14489
|
||
|
7 6PY 0.00000 0.14489
|
||
|
8 6PZ 0.00000 0.00000 0.10578
|
||
|
9 7PX 0.17919 0.00000 0.00000 0.22161
|
||
|
10 7PY 0.00000 0.17919 0.00000 0.00000 0.22161
|
||
|
11 7PZ 0.00000 0.00000 0.12817 0.00000 0.00000
|
||
|
12 8PX 0.12812 0.00000 0.00000 0.15844 0.00000
|
||
|
13 8PY 0.00000 0.12812 0.00000 0.00000 0.15844
|
||
|
14 8PZ 0.00000 0.00000 0.06359 0.00000 0.00000
|
||
|
15 9PX 0.01116 0.00000 0.00000 0.01381 0.00000
|
||
|
16 9PY 0.00000 0.01116 0.00000 0.00000 0.01381
|
||
|
17 9PZ 0.00000 0.00000 0.00356 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00267 0.00000 0.00000
|
||
|
19 10D+1 -0.00143 0.00000 0.00000 -0.00177 0.00000
|
||
|
20 10D-1 0.00000 -0.00143 0.00000 0.00000 -0.00177
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00608 0.00000 0.00000
|
||
|
24 11D+1 -0.00437 0.00000 0.00000 -0.00540 0.00000
|
||
|
25 11D-1 0.00000 -0.00437 0.00000 0.00000 -0.00540
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00043 0.00000 0.00000
|
||
|
29 12D+1 -0.00363 0.00000 0.00000 -0.00449 0.00000
|
||
|
30 12D-1 0.00000 -0.00363 0.00000 0.00000 -0.00449
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00114 0.00000 0.00000
|
||
|
34 13F+1 0.00087 0.00000 0.00000 0.00108 0.00000
|
||
|
35 13F-1 0.00000 0.00087 0.00000 0.00000 0.00108
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00071 0.00000 0.00000
|
||
|
41 14F+1 0.00088 0.00000 0.00000 0.00108 0.00000
|
||
|
42 14F-1 0.00000 0.00088 0.00000 0.00000 0.00108
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.05445 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.08980 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.02152 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.00030 0.00000 0.00000
|
||
|
51 5PX 0.00461 0.00000 0.00000 0.00570 0.00000
|
||
|
52 5PY 0.00000 0.00461 0.00000 0.00000 0.00570
|
||
|
53 5PZ 0.00000 0.00000 -0.00529 0.00000 0.00000
|
||
|
54 6PX 0.00778 0.00000 0.00000 0.00962 0.00000
|
||
|
55 6PY 0.00000 0.00778 0.00000 0.00000 0.00962
|
||
|
56 6PZ 0.00000 0.00000 -0.01899 0.00000 0.00000
|
||
|
57 7PX 0.00298 0.00000 0.00000 0.00369 0.00000
|
||
|
58 7PY 0.00000 0.00298 0.00000 0.00000 0.00369
|
||
|
59 7PZ 0.00000 0.00000 -0.00236 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.00194 0.00000 0.00000
|
||
|
61 8D+1 0.00205 0.00000 0.00000 0.00254 0.00000
|
||
|
62 8D-1 0.00000 0.00205 0.00000 0.00000 0.00254
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00362 0.00000 0.00000
|
||
|
66 9D+1 0.00038 0.00000 0.00000 0.00047 0.00000
|
||
|
67 9D-1 0.00000 0.00038 0.00000 0.00000 0.00047
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.15537
|
||
|
12 8PX 0.00000 0.11328
|
||
|
13 8PY 0.00000 0.00000 0.11328
|
||
|
14 8PZ 0.07710 0.00000 0.00000 0.03828
|
||
|
15 9PX 0.00000 0.00987 0.00000 0.00000 0.00086
|
||
|
16 9PY 0.00000 0.00000 0.00987 0.00000 0.00000
|
||
|
17 9PZ 0.00433 0.00000 0.00000 0.00216 0.00000
|
||
|
18 10D 0 -0.00325 0.00000 0.00000 -0.00162 0.00000
|
||
|
19 10D+1 0.00000 -0.00127 0.00000 0.00000 -0.00011
|
||
|
20 10D-1 0.00000 0.00000 -0.00127 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00741 0.00000 0.00000 -0.00369 0.00000
|
||
|
24 11D+1 0.00000 -0.00386 0.00000 0.00000 -0.00034
|
||
|
25 11D-1 0.00000 0.00000 -0.00386 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00049 0.00000 0.00000 0.00023 0.00000
|
||
|
29 12D+1 0.00000 -0.00321 0.00000 0.00000 -0.00028
|
||
|
30 12D-1 0.00000 0.00000 -0.00321 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00139 0.00000 0.00000 0.00069 0.00000
|
||
|
34 13F+1 0.00000 0.00077 0.00000 0.00000 0.00007
|
||
|
35 13F-1 0.00000 0.00000 0.00077 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00086 0.00000 0.00000 0.00043 0.00000
|
||
|
41 14F+1 0.00000 0.00077 0.00000 0.00000 0.00007
|
||
|
42 14F-1 0.00000 0.00000 0.00077 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.06646 0.00000 0.00000 -0.03317 0.00000
|
||
|
48 2S -0.10890 0.00000 0.00000 -0.05406 0.00000
|
||
|
49 3S -0.02587 0.00000 0.00000 -0.01275 0.00000
|
||
|
50 4S -0.00035 0.00000 0.00000 -0.00017 0.00000
|
||
|
51 5PX 0.00000 0.00407 0.00000 0.00000 0.00035
|
||
|
52 5PY 0.00000 0.00000 0.00407 0.00000 0.00000
|
||
|
53 5PZ -0.00651 0.00000 0.00000 -0.00327 0.00000
|
||
|
54 6PX 0.00000 0.00688 0.00000 0.00000 0.00060
|
||
|
55 6PY 0.00000 0.00000 0.00688 0.00000 0.00000
|
||
|
56 6PZ -0.02301 0.00000 0.00000 -0.01142 0.00000
|
||
|
57 7PX 0.00000 0.00264 0.00000 0.00000 0.00023
|
||
|
58 7PY 0.00000 0.00000 0.00264 0.00000 0.00000
|
||
|
59 7PZ -0.00281 0.00000 0.00000 -0.00137 0.00000
|
||
|
60 8D 0 -0.00237 0.00000 0.00000 -0.00118 0.00000
|
||
|
61 8D+1 0.00000 0.00182 0.00000 0.00000 0.00016
|
||
|
62 8D-1 0.00000 0.00000 0.00182 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00439 0.00000 0.00000 -0.00218 0.00000
|
||
|
66 9D+1 0.00000 0.00034 0.00000 0.00000 0.00003
|
||
|
67 9D-1 0.00000 0.00000 0.00034 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00086
|
||
|
17 9PZ 0.00000 0.00013
|
||
|
18 10D 0 0.00000 -0.00010 0.00007
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00001
|
||
|
20 10D-1 -0.00011 0.00000 0.00000 0.00000 0.00001
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00022 0.00016 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
25 11D-1 -0.00034 0.00000 0.00000 0.00000 0.00004
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
30 12D-1 -0.00028 0.00000 0.00000 0.00000 0.00004
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00004 -0.00003 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
35 13F-1 0.00007 0.00000 0.00000 0.00000 -0.00001
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00003 -0.00002 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
42 14F-1 0.00007 0.00000 0.00000 0.00000 -0.00001
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 -0.00204 0.00150 0.00000 0.00000
|
||
|
48 2S 0.00000 -0.00305 0.00229 0.00000 0.00000
|
||
|
49 3S 0.00000 -0.00064 0.00049 0.00000 0.00000
|
||
|
50 4S 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
52 5PY 0.00035 0.00000 0.00000 0.00000 -0.00005
|
||
|
53 5PZ 0.00000 -0.00022 0.00016 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
55 6PY 0.00060 0.00000 0.00000 0.00000 -0.00008
|
||
|
56 6PZ 0.00000 -0.00064 0.00048 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
58 7PY 0.00023 0.00000 0.00000 0.00000 -0.00003
|
||
|
59 7PZ 0.00000 -0.00006 0.00005 0.00000 0.00000
|
||
|
60 8D 0 0.00000 -0.00007 0.00005 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
62 8D-1 0.00016 0.00000 0.00000 0.00000 -0.00002
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 -0.00012 0.00009 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00039
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00013
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00355 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00523 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00106 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
53 5PZ 0.00000 0.00000 0.00039 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.00023 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
56 6PZ 0.00000 0.00000 0.00109 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
59 7PZ 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00002
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00009
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.00032 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.00022 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
53 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.00020 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00020
|
||
|
56 6PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
59 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00001
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00001
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.00067 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.00098 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
53 5PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
56 6PZ 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
59 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00040
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.00061
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00001
|
||
|
42 14F-1 0.00000 0.00001
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 2 H 1S 0.00000 0.03269
|
||
|
48 2S 0.00000 0.04702 0.07638
|
||
|
49 3S 0.00000 0.00911 0.01793 0.00521
|
||
|
50 4S 0.00000 0.00011 0.00024 0.00008 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00364 0.00465 0.00069 0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00979 0.01612 0.00386 0.00005
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00072 0.00192 0.00069 0.00001
|
||
|
60 8D 0 0.00000 0.00114 0.00167 0.00033 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00190 0.00308 0.00072 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00015
|
||
|
52 5PY 0.00000 0.00015
|
||
|
53 5PZ 0.00000 0.00000 0.00044
|
||
|
54 6PX 0.00025 0.00000 0.00000 0.00042
|
||
|
55 6PY 0.00000 0.00025 0.00000 0.00000 0.00042
|
||
|
56 6PZ 0.00000 0.00000 0.00095 0.00000 0.00000
|
||
|
57 7PX 0.00009 0.00000 0.00000 0.00016 0.00000
|
||
|
58 7PY 0.00000 0.00009 0.00000 0.00000 0.00016
|
||
|
59 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
61 8D+1 0.00007 0.00000 0.00000 0.00011 0.00000
|
||
|
62 8D-1 0.00000 0.00007 0.00000 0.00000 0.00011
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00019 0.00000 0.00000
|
||
|
66 9D+1 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00341
|
||
|
57 7PX 0.00000 0.00006
|
||
|
58 7PY 0.00000 0.00000 0.00006
|
||
|
59 7PZ 0.00042 0.00000 0.00000 0.00010
|
||
|
60 8D 0 0.00035 0.00000 0.00000 0.00003 0.00004
|
||
|
61 8D+1 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00065 0.00000 0.00000 0.00008 0.00007
|
||
|
66 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00003
|
||
|
62 8D-1 0.00000 0.00003
|
||
|
63 8D+2 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 2.00586
|
||
|
2 2S -0.02622 0.59195
|
||
|
3 3S 0.00697 0.13273 0.05699
|
||
|
4 4S -0.02417 0.35322 0.06746 0.35992
|
||
|
5 5S -0.00116 0.02243 0.00364 0.03912 0.00848
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00010 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
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53 5PZ 0.00000 0.00000 0.00020 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 0.00017 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00017
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56 6PZ 0.00000 0.00000 -0.00018 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
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59 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
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60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00005 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
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26 11D+2 0.00000
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27 11D-2 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00005
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29 12D+1 0.00000 0.00000 0.00000 0.00018
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00018
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00007 0.00000 0.00000
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48 2S 0.00000 0.00000 -0.00022 0.00000 0.00000
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49 3S 0.00000 0.00000 -0.00004 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00009
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53 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 0.00025 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00025
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|
56 6PZ 0.00000 0.00000 0.00006 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00004 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00004
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59 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
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|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
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31 12D+2 0.00000
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32 12D-2 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00003
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34 13F+1 0.00000 0.00000 0.00000 0.00001
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00022 0.00000 0.00000
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|
48 2S 0.00000 0.00000 0.00004 0.00000 0.00000
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|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
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|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
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|
53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
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|
54 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
56 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
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|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00032
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00001
|
||
|
42 14F-1 0.00000 0.00001
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 2 H 1S 0.00000 0.06538
|
||
|
48 2S 0.00000 0.06642 0.15277
|
||
|
49 3S 0.00000 0.00680 0.02829 0.01042
|
||
|
50 4S 0.00000 0.00003 0.00018 0.00011 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00029
|
||
|
52 5PY 0.00000 0.00029
|
||
|
53 5PZ 0.00000 0.00000 0.00089
|
||
|
54 6PX 0.00030 0.00000 0.00000 0.00083
|
||
|
55 6PY 0.00000 0.00030 0.00000 0.00000 0.00083
|
||
|
56 6PZ 0.00000 0.00000 0.00117 0.00000 0.00000
|
||
|
57 7PX 0.00003 0.00000 0.00000 0.00019 0.00000
|
||
|
58 7PY 0.00000 0.00003 0.00000 0.00000 0.00019
|
||
|
59 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00682
|
||
|
57 7PX 0.00000 0.00012
|
||
|
58 7PY 0.00000 0.00000 0.00012
|
||
|
59 7PZ 0.00050 0.00000 0.00000 0.00021
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00006
|
||
|
62 8D-1 0.00000 0.00006
|
||
|
63 8D+2 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 F 1S 1.96263 0.98131 0.98131 0.00000
|
||
|
2 2S 1.05100 0.52550 0.52550 0.00000
|
||
|
3 3S 0.26240 0.13120 0.13120 0.00000
|
||
|
4 4S 0.66775 0.33387 0.33387 0.00000
|
||
|
5 5S 0.04170 0.02085 0.02085 0.00000
|
||
|
6 6PX 0.55784 0.27892 0.27892 0.00000
|
||
|
7 6PY 0.55784 0.27892 0.27892 0.00000
|
||
|
8 6PZ 0.42487 0.21243 0.21243 0.00000
|
||
|
9 7PX 0.87795 0.43897 0.43897 0.00000
|
||
|
10 7PY 0.87795 0.43897 0.43897 0.00000
|
||
|
11 7PZ 0.70945 0.35472 0.35472 0.00000
|
||
|
12 8PX 0.50682 0.25341 0.25341 0.00000
|
||
|
13 8PY 0.50682 0.25341 0.25341 0.00000
|
||
|
14 8PZ 0.30920 0.15460 0.15460 0.00000
|
||
|
15 9PX 0.02134 0.01067 0.01067 0.00000
|
||
|
16 9PY 0.02134 0.01067 0.01067 0.00000
|
||
|
17 9PZ 0.00868 0.00434 0.00434 0.00000
|
||
|
18 10D 0 0.00083 0.00042 0.00042 0.00000
|
||
|
19 10D+1 0.00011 0.00006 0.00006 0.00000
|
||
|
20 10D-1 0.00011 0.00006 0.00006 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00600 0.00300 0.00300 0.00000
|
||
|
24 11D+1 0.00079 0.00039 0.00039 0.00000
|
||
|
25 11D-1 0.00079 0.00039 0.00039 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00008 -0.00004 -0.00004 0.00000
|
||
|
29 12D+1 0.00071 0.00035 0.00035 0.00000
|
||
|
30 12D-1 0.00071 0.00035 0.00035 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00032 0.00016 0.00016 0.00000
|
||
|
34 13F+1 0.00004 0.00002 0.00002 0.00000
|
||
|
35 13F-1 0.00004 0.00002 0.00002 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00041 0.00021 0.00021 0.00000
|
||
|
41 14F+1 0.00008 0.00004 0.00004 0.00000
|
||
|
42 14F-1 0.00008 0.00004 0.00004 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.23432 0.11716 0.11716 0.00000
|
||
|
48 2S 0.31333 0.15666 0.15666 0.00000
|
||
|
49 3S 0.00530 0.00265 0.00265 0.00000
|
||
|
50 4S -0.00020 -0.00010 -0.00010 0.00000
|
||
|
51 5PX 0.00523 0.00262 0.00262 0.00000
|
||
|
52 5PY 0.00523 0.00262 0.00262 0.00000
|
||
|
53 5PZ 0.01507 0.00753 0.00753 0.00000
|
||
|
54 6PX 0.01877 0.00939 0.00939 0.00000
|
||
|
55 6PY 0.01877 0.00939 0.00939 0.00000
|
||
|
56 6PZ 0.00035 0.00017 0.00017 0.00000
|
||
|
57 7PX 0.00585 0.00293 0.00293 0.00000
|
||
|
58 7PY 0.00585 0.00293 0.00293 0.00000
|
||
|
59 7PZ -0.00961 -0.00481 -0.00481 0.00000
|
||
|
60 8D 0 0.00232 0.00116 0.00116 0.00000
|
||
|
61 8D+1 0.00351 0.00176 0.00176 0.00000
|
||
|
62 8D-1 0.00351 0.00176 0.00176 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00603 -0.00302 -0.00302 0.00000
|
||
|
66 9D+1 0.00097 0.00048 0.00048 0.00000
|
||
|
67 9D-1 0.00097 0.00048 0.00048 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 F 9.201691 0.174796
|
||
|
2 H 0.174796 0.448718
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 F 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 F -0.376487 0.000000
|
||
|
2 H 0.376487 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 F 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 13.8173
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -1.9302 Tot= 1.9302
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -5.6995 YY= -5.6995 ZZ= -3.5312
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.7228 YY= -0.7228 ZZ= 1.4455
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9678 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.1423 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.1423 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -3.7845 YYYY= -3.7845 ZZZZ= -3.2144 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -1.2615 XXZZ= -1.4262 YYZZ= -1.4262
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 5.179785525706D+00 E-N=-2.505084262372D+02 KE= 9.996640989123D+01
|
||
|
Symmetry A1 KE= 8.743795477564D+01
|
||
|
Symmetry A2 KE=-2.179927013999D-52
|
||
|
Symmetry B1 KE= 6.264227557795D+00
|
||
|
Symmetry B2 KE= 6.264227557795D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -26.299478 37.237938
|
||
|
2 O -1.601947 3.758564
|
||
|
3 O -0.767725 2.722475
|
||
|
4 O -0.650291 3.132114
|
||
|
5 O -0.650291 3.132114
|
||
|
6 V 0.030495 0.110970
|
||
|
7 V 0.138765 0.349326
|
||
|
8 V 0.201289 0.366913
|
||
|
9 V 0.201289 0.366913
|
||
|
10 V 0.207957 0.436173
|
||
|
11 V 0.285453 0.337077
|
||
|
12 V 0.285453 0.337077
|
||
|
13 V 0.310629 0.460528
|
||
|
14 V 0.427107 1.077427
|
||
|
15 V 0.710089 1.279205
|
||
|
16 V 0.759869 0.840127
|
||
|
17 V 0.759869 0.840127
|
||
|
18 V 0.826671 0.947605
|
||
|
19 V 0.826671 0.947605
|
||
|
20 V 0.948948 1.230802
|
||
|
21 V 1.041906 1.159447
|
||
|
22 V 1.041906 1.159447
|
||
|
23 V 1.069528 1.693237
|
||
|
24 V 1.085527 1.149895
|
||
|
25 V 1.085527 1.149895
|
||
|
26 V 1.145256 2.551328
|
||
|
27 V 1.145256 2.551328
|
||
|
28 V 1.149080 2.065952
|
||
|
29 V 1.667476 1.826341
|
||
|
30 V 1.667476 1.826341
|
||
|
31 V 1.983078 3.405103
|
||
|
32 V 2.390373 3.633844
|
||
|
33 V 2.731557 4.285924
|
||
|
34 V 2.808093 3.478860
|
||
|
35 V 2.808093 3.478860
|
||
|
36 V 2.904093 3.713677
|
||
|
37 V 2.904093 3.713677
|
||
|
38 V 2.934358 3.089717
|
||
|
39 V 2.934358 3.089717
|
||
|
40 V 3.159140 3.477046
|
||
|
41 V 3.159140 3.477046
|
||
|
42 V 3.161362 4.019788
|
||
|
43 V 3.624166 3.891242
|
||
|
44 V 3.624166 3.891242
|
||
|
45 V 4.088774 4.866962
|
||
|
46 V 4.163430 4.497324
|
||
|
47 V 4.163430 4.497324
|
||
|
48 V 4.302515 4.829933
|
||
|
49 V 4.302515 4.829933
|
||
|
50 V 4.768273 8.739785
|
||
|
51 V 4.768273 8.739785
|
||
|
52 V 5.063032 8.556582
|
||
|
53 V 5.652861 7.098535
|
||
|
54 V 6.071611 9.638570
|
||
|
55 V 6.071611 9.638570
|
||
|
56 V 7.538917 12.499894
|
||
|
57 V 8.829679 10.147541
|
||
|
58 V 8.829679 10.147541
|
||
|
59 V 8.918853 10.338325
|
||
|
60 V 8.918853 10.338325
|
||
|
61 V 9.237061 10.866713
|
||
|
62 V 9.237061 10.866713
|
||
|
63 V 9.343187 13.166119
|
||
|
64 V 9.358903 12.817548
|
||
|
65 V 9.358903 12.817548
|
||
|
66 V 9.548767 12.854590
|
||
|
67 V 9.548767 12.854590
|
||
|
68 V 9.880069 13.857735
|
||
|
69 V 14.600284 39.254013
|
||
|
Total kinetic energy from orbitals= 9.996640989123D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 5.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F1H1\LOOS\05-Apr-2019
|
||
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\F\H,1,0.9194579
|
||
|
3\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.0609559\MP2=-100.340884
|
||
|
4\MP3=-100.339701\PUHF=-100.0609559\PMP2-0=-100.3408844\MP4SDQ=-100.34
|
||
|
28076\CCSD=-100.3420433\CCSD(T)=-100.3495742\RMSD=4.695e-09\PG=C*V [C*
|
||
|
(H1F1)]\\@
|
||
|
|
||
|
|
||
|
In the race for quality, there is no finish line.
|
||
|
-- David T. Kearns
|
||
|
Job cpu time: 0 days 1 hours 5 minutes 5.2 seconds.
|
||
|
File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 07:37:50 2019.
|