1447 lines
84 KiB
Plaintext
1447 lines
84 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Na.inp
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Output=Na.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2420.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2421.
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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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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 12:54:00 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Na
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NAtoms= 1 NQM= 1 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
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IAtWgt= 23
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AtmWgt= 22.9897697
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 10.4000000
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NMagM= 2.2175200
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AtZNuc= 11.0000000
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Leave Link 101 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.2
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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 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Na(2)
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Framework group OH[O(Na)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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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 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 13 primitive shells out of 65 were deleted.
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.4230000000D+06 0.1806633663D-04
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0.6334000000D+05 0.1404653610D-03
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0.1441000000D+05 0.7386234306D-03
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0.4077000000D+04 0.3112606613D-02
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0.1328000000D+04 0.1121093439D-01
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0.4786000000D+03 0.3529193050D-01
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0.1862000000D+03 0.9601527433D-01
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0.7692000000D+02 0.2137976842D+00
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0.3332000000D+02 0.3488089869D+00
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0.1500000000D+02 0.3247361511D+00
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0.6869000000D+01 0.1126787738D+00
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0.2683000000D+01 0.6708051710D-02
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Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1441000000D+05 0.1412362109D-05
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0.1328000000D+04 -0.1329351083D-05
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0.4786000000D+03 -0.2421566066D-03
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0.1862000000D+03 -0.1498404072D-02
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0.7692000000D+02 -0.9903755099D-02
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0.3332000000D+02 -0.3757682336D-01
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0.1500000000D+02 -0.1008063813D+00
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0.6869000000D+01 -0.1978746630D-01
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0.2683000000D+01 0.4137681560D+00
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0.1109000000D+01 0.6841266772D+00
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Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1328000000D+04 0.3268366361D-05
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0.4786000000D+03 -0.8866438771D-05
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0.7692000000D+02 -0.2997176206D-03
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0.3332000000D+02 -0.5982616368D-03
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0.1500000000D+02 -0.2569340336D-02
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0.6869000000D+01 0.9374788683D-03
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0.2683000000D+01 -0.1634511811D-02
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0.1109000000D+01 -0.2472541237D-01
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0.6015000000D-01 0.1007247249D+01
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.4540000000D+00 0.1000000000D+01
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Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.2382000000D-01 0.1000000000D+01
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Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.2433000000D+03 0.2245300678D-02
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0.5739000000D+02 0.1741063875D-01
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0.1810000000D+02 0.7746117816D-01
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0.6575000000D+01 0.2192470596D+00
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0.2521000000D+01 0.3787666021D+00
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0.9607000000D+00 0.3952199963D+00
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0.3512000000D+00 0.1605649911D+00
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Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.5739000000D+02 -0.1016218231D-03
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0.1810000000D+02 -0.4568732466D-03
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0.6575000000D+01 -0.4473652440D-02
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0.2521000000D+01 -0.5107454228D-02
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0.9607000000D+00 -0.3275057616D-01
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0.3512000000D+00 -0.1846024484D-01
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0.9827000000D-01 0.1019243986D+01
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Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.3734000000D-01 0.1000000000D+01
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Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.1500000000D-01 0.1000000000D+01
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Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.1367000000D+00 0.1000000000D+01
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Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.6360000000D-01 0.1000000000D+01
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Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
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0.1397000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 6 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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34 basis functions, 103 primitive gaussians, 39 cartesian basis functions
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6 alpha electrons 5 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 34 RedAO= T EigKep= 2.32D-01 NBF= 9 2 2 2 1 6 6 6
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NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
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Leave Link 302 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.2
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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 Wed Mar 27 12:54:01 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -161.634007147260
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
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Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
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(T1U) (T1U) (T1U) (A1G)
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The electronic state of the initial guess is 2-A1G.
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Leave Link 401 at Wed Mar 27 12:54:01 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2184767.
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IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
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LenX= 33477488 LenY= 33475526
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -161.846966058190
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DIIS: error= 6.00D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -161.846966058190 IErMin= 1 ErrMin= 6.00D-02
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ErrMax= 6.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-02
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IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.090 Goal= None Shift= 0.000
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GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
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Damping current iteration by 2.50D-01
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RMSDP=3.83D-03 MaxDP=5.95D-02 OVMax= 2.20D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -161.849706354551 Delta-E= -0.002740296362 Rises=F Damp=T
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DIIS: error= 4.48D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -161.849706354551 IErMin= 2 ErrMin= 4.48D-02
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ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 3.08D-02
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IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01
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Coeff-Com: -0.295D+01 0.395D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.163D+01 0.263D+01
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Gap= 0.073 Goal= None Shift= 0.000
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RMSDP=2.79D-03 MaxDP=4.39D-02 DE=-2.74D-03 OVMax= 4.96D-04
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Cycle 3 Pass 1 IDiag 1:
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E= -161.857945600143 Delta-E= -0.008239245592 Rises=F Damp=F
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DIIS: error= 1.84D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -161.857945600143 IErMin= 3 ErrMin= 1.84D-03
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ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.72D-02
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IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
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Coeff-Com: -0.263D+01 0.352D+01 0.107D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.258D+01 0.346D+01 0.124D+00
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Gap= 0.073 Goal= None Shift= 0.000
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RMSDP=1.12D-04 MaxDP=3.15D-03 DE=-8.24D-03 OVMax= 1.59D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -161.857957056628 Delta-E= -0.000011456485 Rises=F Damp=F
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DIIS: error= 1.54D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -161.857957056628 IErMin= 4 ErrMin= 1.54D-03
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ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.98D-05
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IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
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Coeff-Com: -0.188D+01 0.250D+01-0.247D+01 0.285D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.185D+01 0.246D+01-0.243D+01 0.282D+01
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Gap= 0.073 Goal= None Shift= 0.000
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RMSDP=2.35D-04 MaxDP=8.60D-03 DE=-1.15D-05 OVMax= 3.65D-03
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|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -161.857976583823 Delta-E= -0.000019527195 Rises=F Damp=F
|
|
DIIS: error= 1.03D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -161.857976583823 IErMin= 5 ErrMin= 1.03D-03
|
|
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 1.82D-05
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
|
|
Coeff-Com: -0.820D+00 0.110D+01-0.101D+01-0.171D+00 0.190D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.812D+00 0.108D+01-0.996D+00-0.170D+00 0.189D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=3.19D-04 MaxDP=1.16D-02 DE=-1.95D-05 OVMax= 4.93D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -161.857992082198 Delta-E= -0.000015498374 Rises=F Damp=F
|
|
DIIS: error= 4.55D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -161.857992082198 IErMin= 6 ErrMin= 4.55D-04
|
|
ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 8.51D-06
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03
|
|
Coeff-Com: -0.502D-01 0.667D-01-0.625D-01 0.304D+00-0.120D+01 0.194D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.500D-01 0.664D-01-0.622D-01 0.303D+00-0.119D+01 0.194D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=2.41D-04 MaxDP=8.75D-03 DE=-1.55D-05 OVMax= 3.75D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -161.857995924015 Delta-E= -0.000003841818 Rises=F Damp=F
|
|
DIIS: error= 2.77D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -161.857995924015 IErMin= 7 ErrMin= 2.77D-05
|
|
ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.68D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01
|
|
Coeff-Com: 0.107D+01
|
|
Coeff: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01
|
|
Coeff: 0.107D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=1.61D-05 MaxDP=5.85D-04 DE=-3.84D-06 OVMax= 2.51D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -161.857995938574 Delta-E= -0.000000014558 Rises=F Damp=F
|
|
DIIS: error= 8.77D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08
|
|
ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 6.19D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01
|
|
Coeff-Com: -0.104D+00 0.109D+01
|
|
Coeff: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01
|
|
Coeff: -0.104D+00 0.109D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=8.89D-08 MaxDP=3.08D-06 DE=-1.46D-08 OVMax= 1.43D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -161.857995938572 Delta-E= 0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.24D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08
|
|
ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 9.45D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02
|
|
Coeff-Com: 0.466D-02-0.954D-01 0.109D+01
|
|
Coeff: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02
|
|
Coeff: 0.466D-02-0.954D-01 0.109D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=1.87D-07 MaxDP=6.75D-06 DE= 1.53D-12 OVMax= 2.90D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -161.857995938574 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 4.52D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -161.857995938574 IErMin=10 ErrMin= 4.52D-09
|
|
ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-16 BMatP= 9.45D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03
|
|
Coeff-Com: -0.637D-03 0.784D-02-0.573D-01 0.105D+01
|
|
Coeff: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03
|
|
Coeff: -0.637D-03 0.784D-02-0.573D-01 0.105D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=2.70D-09 MaxDP=9.73D-08 DE=-2.07D-12 OVMax= 4.21D-08
|
|
|
|
SCF Done: E(ROHF) = -161.857995939 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.27D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.618558180626D+02 PE=-3.897293233921D+02 EE= 6.601550939084D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Wed Mar 27 12:54:02 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 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 2.85D-05
|
|
Largest core mixing into a valence orbital is 1.38D-05
|
|
Largest valence mixing into a core orbital is 2.84D-05
|
|
Largest core mixing into a valence orbital is 1.36D-05
|
|
Range of M.O.s used for correlation: 2 34
|
|
NBasis= 34 NAE= 6 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 33 NOA= 5 NOB= 4 NVA= 28 NVB= 29
|
|
Singles contribution to E2= -0.3156791191D-04
|
|
Leave Link 801 at Wed Mar 27 12:54:02 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33288488
|
|
LASXX= 10145 LTotXX= 10145 LenRXX= 10145
|
|
LTotAB= 11809 MaxLAS= 128700 LenRXY= 128700
|
|
NonZer= 143055 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 859741
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(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= 33288488
|
|
LASXX= 8271 LTotXX= 8271 LenRXX= 102960
|
|
LTotAB= 6812 MaxLAS= 102960 LenRXY= 6812
|
|
NonZer= 114444 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 830668
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
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 = 0.4090055536D-03 E2= -0.1548591684D-02
|
|
alpha-beta T2 = 0.1580034032D-02 E2= -0.8107542730D-02
|
|
beta-beta T2 = 0.1944679191D-03 E2= -0.9491751594D-03
|
|
ANorm= 0.1001099676D+01
|
|
E2 = -0.1063687749D-01 EUMP2 = -0.16186863281606D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.16185799594D+03 E(PMP2)= -0.16186863282D+03
|
|
Leave Link 804 at Wed Mar 27 12:54:04 2019, MaxMem= 33554432 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=2123824.
|
|
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= 595 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= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.55572586D-03
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.0097015D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0106349828
|
|
E3= -0.55369652D-03 EROMP3= -0.16186918651D+03
|
|
E4(SDQ)= -0.35501420D-03 ROMP4(SDQ)= -0.16186954153D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.10634982E-01 E(Corr)= -161.86863092
|
|
NORM(A)= 0.10010993D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.0263904D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0106424607
|
|
DE(Corr)= -0.11178385E-01 E(CORR)= -161.86917432 Delta=-5.43D-04
|
|
NORM(A)= 0.10011008D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.9892652D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0105434772
|
|
DE(Corr)= -0.11182969E-01 E(CORR)= -161.86917891 Delta=-4.58D-06
|
|
NORM(A)= 0.10010796D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.3066543D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0113926734
|
|
DE(Corr)= -0.11140434E-01 E(CORR)= -161.86913637 Delta= 4.25D-05
|
|
NORM(A)= 0.10013619D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.2168841D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0112214424
|
|
DE(Corr)= -0.11504544E-01 E(CORR)= -161.86950048 Delta=-3.64D-04
|
|
NORM(A)= 0.10012885D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.1787621D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0115902026
|
|
DE(Corr)= -0.11429947E-01 E(CORR)= -161.86942589 Delta= 7.46D-05
|
|
NORM(A)= 0.10014649D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 5.4041229D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0115900998
|
|
DE(Corr)= -0.11590423E-01 E(CORR)= -161.86958636 Delta=-1.60D-04
|
|
NORM(A)= 0.10014646D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 7.0544865D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0115900896
|
|
DE(Corr)= -0.11590103E-01 E(CORR)= -161.86958604 Delta= 3.19D-07
|
|
NORM(A)= 0.10014646D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.4606211D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0115900904
|
|
DE(Corr)= -0.11590087E-01 E(CORR)= -161.86958603 Delta= 1.67D-08
|
|
NORM(A)= 0.10014646D+01
|
|
CI/CC converged in 9 iterations to DelEn= 1.67D-08 Conv= 1.00D-07 ErrA1= 1.46D-06 Conv= 1.00D-05
|
|
Largest amplitude= 1.30D-02
|
|
Time for triples= 27.35 seconds.
|
|
T4(CCSD)= -0.24806000D-03
|
|
T5(CCSD)= 0.20095062D-04
|
|
CCSD(T)= -0.16186981399D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:55:22 2019, MaxMem= 33554432 cpu: 32.5
|
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG)
|
|
(T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (EG)
|
|
(T2G) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A)
|
|
(A2U) (?A) (A1G)
|
|
The electronic state is 2-A1G.
|
|
Alpha occ. eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972
|
|
Alpha occ. eigenvalues -- -0.18212
|
|
Alpha virt. eigenvalues -- 0.01845 0.01845 0.01845 0.08260 0.08260
|
|
Alpha virt. eigenvalues -- 0.08260 0.10374 0.17013 0.17013 0.17013
|
|
Alpha virt. eigenvalues -- 0.17013 0.17013 0.31500 0.31500 0.31500
|
|
Alpha virt. eigenvalues -- 0.52377 0.52377 0.52377 0.52377 0.52377
|
|
Alpha virt. eigenvalues -- 0.56368 0.56368 0.56368 0.56368 0.56368
|
|
Alpha virt. eigenvalues -- 0.56368 0.56368 1.71655
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972
|
|
1 1 Na 1S 0.99975 -0.24542 0.00000 0.00000 0.00000
|
|
2 2S 0.00088 0.82071 0.00000 0.00000 0.00000
|
|
3 3S -0.00001 0.00406 0.00000 0.00000 0.00000
|
|
4 4S 0.00021 0.24520 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.00128 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99939
|
|
7 6PY 0.00000 0.00000 0.00000 0.99939 0.00000
|
|
8 6PZ 0.00000 0.00000 0.99939 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00229
|
|
10 7PY 0.00000 0.00000 0.00000 0.00229 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00200
|
|
13 8PY 0.00000 0.00000 0.00000 0.00200 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00078
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00078 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- -0.18212 0.01845 0.01845 0.01845 0.08260
|
|
1 1 Na 1S 0.03684 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.14672 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.62219 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.15890 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.47512 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.04519 0.00000 -0.09373
|
|
7 6PY 0.00000 0.00000 0.00000 -0.04519 0.00000
|
|
8 6PZ 0.00000 -0.04519 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.12774 0.00000 -0.13783
|
|
10 7PY 0.00000 0.00000 0.00000 0.12774 0.00000
|
|
11 7PZ 0.00000 0.12774 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.18251 0.00000 1.75352
|
|
13 8PY 0.00000 0.00000 0.00000 -0.18251 0.00000
|
|
14 8PZ 0.00000 -0.18251 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 1.09124 0.00000 -1.28088
|
|
16 9PY 0.00000 0.00000 0.00000 1.09124 0.00000
|
|
17 9PZ 0.00000 1.09124 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.08260 0.08260 0.10374 0.17013 0.17013
|
|
1 1 Na 1S 0.00000 0.00000 0.04158 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.08892 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.06421 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.23602 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.96730 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.09373 0.00000 0.00000 0.00000
|
|
8 6PZ -0.09373 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.13783 0.00000 0.00000 0.00000
|
|
11 7PZ -0.13783 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 1.75352 0.00000 0.00000 0.00000
|
|
14 8PZ 1.75352 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -1.28088 0.00000 0.00000 0.00000
|
|
17 9PZ -1.28088 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.00895 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.26925
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.26910 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.03972 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.19529
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 1.19463 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T2G)--V (EG)--V (T2G)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- 0.17013 0.17013 0.17013 0.31500 0.31500
|
|
1 1 Na 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 0.20678 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.20678
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -1.82006 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.82006
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 1.97692 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.97692
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.77944 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.77944
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.26910 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 -0.26925 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00895 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.26925 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.19463 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 1.19529 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.03972 0.00000 0.00000 0.00000
|
|
27 11D-2 1.19529 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T1U)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.31500 0.52377 0.52377 0.52377 0.52377
|
|
1 1 Na 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 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.20678 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 -1.82006 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 1.97692 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 -0.77944 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 1.51691 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 1.57096 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.57096
|
|
21 10D+2 0.00000 -0.40854 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 1.57096 0.00000
|
|
23 11D 0 0.00000 -1.01809 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -1.05437 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -1.05437
|
|
26 11D+2 0.00000 0.27420 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -1.05437 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(EG)--V V V V V
|
|
Eigenvalues -- 0.52377 0.56368 0.56368 0.56368 0.56368
|
|
1 1 Na 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 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.40854 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 1.51691 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.27420 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 -1.01809 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.97709 0.00000 0.00000
|
|
29 12F+1 0.00000 0.98124 0.00000 0.00000 -0.19281
|
|
30 12F-1 0.00000 0.00000 0.00000 0.82683 0.00000
|
|
31 12F+2 0.00000 0.00000 -0.21285 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.19281 0.00000 0.00000 0.98124
|
|
34 12F-3 0.00000 0.00000 0.00000 -0.56246 0.00000
|
|
31 32 33 34
|
|
V (A2U)--V V (A1G)--V
|
|
Eigenvalues -- 0.56368 0.56368 0.56368 1.71655
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.09567
|
|
2 2S 0.00000 0.00000 0.00000 -1.65746
|
|
3 3S 0.00000 0.00000 0.00000 -1.08405
|
|
4 4S 0.00000 0.00000 0.00000 2.09948
|
|
5 5S 0.00000 0.00000 0.00000 0.56914
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.21285 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.56246 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.97709 0.00000
|
|
32 12F-2 0.00000 1.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.82683 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06109
|
|
2 2S -0.20595 0.69509
|
|
3 3S 0.02192 -0.08796 0.38713
|
|
4 4S -0.06583 0.22455 -0.09787 0.08537
|
|
5 5S 0.01782 -0.07076 0.29561 -0.07581 0.22574
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99877
|
|
7 6PY 0.00000 0.99877
|
|
8 6PZ 0.00000 0.00000 0.99877
|
|
9 7PX 0.00229 0.00000 0.00000 0.00001
|
|
10 7PY 0.00000 0.00229 0.00000 0.00000 0.00001
|
|
11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000
|
|
12 8PX 0.00200 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00200 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000
|
|
15 9PX -0.00078 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00078 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00001
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 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 0.00000
|
|
24 11D+1 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 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 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.05973
|
|
2 2S -0.20055 0.67356
|
|
3 3S -0.00100 0.00333 0.00002
|
|
4 4S -0.05997 0.20124 0.00100 0.06012
|
|
5 5S 0.00032 -0.00105 -0.00001 -0.00031 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99877
|
|
7 6PY 0.00000 0.99877
|
|
8 6PZ 0.00000 0.00000 0.99877
|
|
9 7PX 0.00229 0.00000 0.00000 0.00001
|
|
10 7PY 0.00000 0.00229 0.00000 0.00000 0.00001
|
|
11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000
|
|
12 8PX 0.00200 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00200 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000
|
|
15 9PX -0.00078 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00078 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00001
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 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 0.00000
|
|
24 11D+1 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 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 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.12082
|
|
2 2S -0.10154 1.36865
|
|
3 3S 0.00056 -0.01988 0.38715
|
|
4 4S -0.02017 0.34272 -0.04810 0.14549
|
|
5 5S 0.00034 -0.00969 0.25371 -0.02186 0.22574
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.99754
|
|
7 6PY 0.00000 1.99754
|
|
8 6PZ 0.00000 0.00000 1.99754
|
|
9 7PX 0.00090 0.00000 0.00000 0.00001
|
|
10 7PY 0.00000 0.00090 0.00000 0.00000 0.00001
|
|
11 7PZ 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
12 8PX 0.00036 0.00000 0.00000 0.00001 0.00000
|
|
13 8PY 0.00000 0.00036 0.00000 0.00000 0.00001
|
|
14 8PZ 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
15 9PX -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00001
|
|
12 8PX 0.00000 0.00001
|
|
13 8PY 0.00000 0.00000 0.00001
|
|
14 8PZ 0.00001 0.00000 0.00000 0.00001
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 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 0.00000
|
|
24 11D+1 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 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 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99999 1.00000 1.00000 0.00000
|
|
2 2S 1.58026 0.79417 0.78608 0.00809
|
|
3 3S 0.57344 0.57217 0.00126 0.57091
|
|
4 4S 0.39808 0.18520 0.21289 -0.02769
|
|
5 5S 0.44823 0.44846 -0.00023 0.44869
|
|
6 6PX 1.99876 0.99938 0.99938 0.00000
|
|
7 6PY 1.99876 0.99938 0.99938 0.00000
|
|
8 6PZ 1.99876 0.99938 0.99938 0.00000
|
|
9 7PX 0.00092 0.00046 0.00046 0.00000
|
|
10 7PY 0.00092 0.00046 0.00046 0.00000
|
|
11 7PZ 0.00092 0.00046 0.00046 0.00000
|
|
12 8PX 0.00037 0.00019 0.00019 0.00000
|
|
13 8PY 0.00037 0.00019 0.00019 0.00000
|
|
14 8PZ 0.00037 0.00019 0.00019 0.00000
|
|
15 9PX -0.00005 -0.00003 -0.00003 0.00000
|
|
16 9PY -0.00005 -0.00003 -0.00003 0.00000
|
|
17 9PZ -0.00005 -0.00003 -0.00003 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Na 11.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Na 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Na 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Na 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 27.1350
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -12.1658 YY= -12.1658 ZZ= -12.1658
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -56.9150 YYYY= -56.9150 ZZZZ= -56.9150 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -18.9717 XXZZ= -18.9717 YYZZ= -18.9717
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-3.897293234563D+02 KE= 1.618558180626D+02
|
|
Symmetry AG KE= 1.265036110235D+02
|
|
Symmetry B1G KE= 4.452656676842D-61
|
|
Symmetry B2G KE= 4.572805344500D-61
|
|
Symmetry B3G KE= 4.644580776401D-61
|
|
Symmetry AU KE= 1.731723622738D-61
|
|
Symmetry B1U KE= 1.178406901305D+01
|
|
Symmetry B2U KE= 1.178406901305D+01
|
|
Symmetry B3U KE= 1.178406901305D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -40.480139 56.275104
|
|
2 (A1G)--O -2.800714 6.842939
|
|
3 (T1U)--O -1.519720 5.892035
|
|
4 (T1U)--O -1.519720 5.892035
|
|
5 (T1U)--O -1.519720 5.892035
|
|
6 (A1G)--O -0.182116 0.267525
|
|
7 (T1U)--V 0.018454 0.050113
|
|
8 (T1U)--V 0.018454 0.050113
|
|
9 (T1U)--V 0.018454 0.050113
|
|
10 (T1U)--V 0.082596 0.171039
|
|
11 (T1U)--V 0.082596 0.171039
|
|
12 (T1U)--V 0.082596 0.171039
|
|
13 (A1G)--V 0.103740 0.317323
|
|
14 (EG)--V 0.170133 0.200430
|
|
15 (T2G)--V 0.170133 0.200430
|
|
16 (T2G)--V 0.170133 0.200430
|
|
17 (EG)--V 0.170133 0.200430
|
|
18 (T2G)--V 0.170133 0.200430
|
|
19 (T1U)--V 0.314999 0.711505
|
|
20 (T1U)--V 0.314999 0.711505
|
|
21 (T1U)--V 0.314999 0.711505
|
|
22 (EG)--V 0.523771 0.644453
|
|
23 (T2G)--V 0.523771 0.644453
|
|
24 (T2G)--V 0.523771 0.644453
|
|
25 (T2G)--V 0.523771 0.644453
|
|
26 (EG)--V 0.523771 0.644453
|
|
27 V 0.563678 0.628650
|
|
28 V 0.563678 0.628650
|
|
29 V 0.563678 0.628650
|
|
30 V 0.563678 0.628650
|
|
31 V 0.563678 0.628650
|
|
32 (A2U)--V 0.563678 0.628650
|
|
33 V 0.563678 0.628650
|
|
34 (A1G)--V 1.716545 5.909011
|
|
Total kinetic energy from orbitals= 1.621233429927D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Na(23) 0.52503 621.12081 221.63134 207.18360
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 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 Na(23) 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 Wed Mar 27 12:55:22 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Na1(2)\LOOS\27-Mar-2019
|
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\
|
|
\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8579959\MP2=-161
|
|
.8686328\MP3=-161.8691865\PUHF=-161.8579959\PMP2-0=-161.8686328\MP4SDQ
|
|
=-161.8695415\CCSD=-161.869586\CCSD(T)=-161.869814\RMSD=2.697e-09\PG=O
|
|
H [O(Na1)]\\@
|
|
|
|
|
|
LAW OF COMPENSATION:
|
|
NO CALCULATION IS EVER A COMPLETE FAILURE; IT
|
|
CAN ALWAYS SERVE AS A BAD EXAMPLE.
|
|
|
|
-- ANON
|
|
Job cpu time: 0 days 0 hours 0 minutes 36.5 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:55:23 2019.
|