1670 lines
99 KiB
Plaintext
1670 lines
99 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2H2.inp
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Output=C2H2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39784.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39785.
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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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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Mar 25 23:38:03 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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C 1 CC
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X 2 1. 1 90.
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H 2 CH 3 90. 1 180. 0
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X 1 1. 2 90. 3 180. 0
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H 1 CH 5 90. 2 180. 0
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Variables:
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CC 1.19891
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CH 1.06217
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 12 12 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.198909
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3 1 0 0.000000 0.000000 2.261078
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4 1 0 0.000000 0.000000 -1.062169
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 C 0.000000
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2 C 1.198909 0.000000
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3 H 2.261078 1.062169 0.000000
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4 H 1.062169 2.261078 3.323247 0.000000
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Stoichiometry C2H2
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Framework group D*H[C*(HC.CH)]
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Deg. of freedom 2
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.599454
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2 6 0 0.000000 0.000000 -0.599454
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3 1 0 0.000000 0.000000 -1.661623
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4 1 0 0.000000 0.000000 1.661623
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441
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Leave Link 202 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 54 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.132804456181
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.132804456181
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.132804456181
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0.5500000000D+00 0.1000000000D+01
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Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.132804456181
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.132804456181
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.132804456181
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0.1596000000D+00 0.1000000000D+01
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Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.132804456181
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.132804456181
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0.1517000000D+00 0.1000000000D+01
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Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.132804456181
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0.5500000000D+00 0.1000000000D+01
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Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -3.140013105303
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -3.140013105303
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -3.140013105303
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 0.000000000000 3.140013105303
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 0.000000000000 3.140013105303
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 0.000000000000 3.140013105303
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0.7270000000D+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 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 4 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 11 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 10 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 4 symmetry adapted basis functions of B2G symmetry.
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There are 4 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 10 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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38 basis functions, 80 primitive gaussians, 40 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 24.8359060173 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 38 RedAO= T EigKep= 1.18D-03 NBF= 10 1 4 4 1 10 4 4
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NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4
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Leave Link 302 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -76.9393013576138
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
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Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
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(PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG)
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(DLTG) (SGU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
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(PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1145273.
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IVT= 24086 IEndB= 24086 NGot= 33554432 MDV= 33448857
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LenX= 33448857 LenY= 33446816
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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= 741 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= -76.7226165807739
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DIIS: error= 5.07D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -76.7226165807739 IErMin= 1 ErrMin= 5.07D-02
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ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-02 BMatP= 9.67D-02
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IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-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= 0.544 Goal= None Shift= 0.000
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GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=9.70D-03 MaxDP=7.09D-02 OVMax= 1.29D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -76.8170734663139 Delta-E= -0.094456885540 Rises=F Damp=F
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DIIS: error= 1.67D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -76.8170734663139 IErMin= 2 ErrMin= 1.67D-02
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ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-03 BMatP= 9.67D-02
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IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01
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Coeff-Com: 0.187D+00 0.813D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.156D+00 0.844D+00
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Gap= 0.611 Goal= None Shift= 0.000
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RMSDP=2.07D-03 MaxDP=1.49D-02 DE=-9.45D-02 OVMax= 3.07D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -76.8257704263081 Delta-E= -0.008696959994 Rises=F Damp=F
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DIIS: error= 2.34D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -76.8257704263081 IErMin= 3 ErrMin= 2.34D-03
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ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 8.64D-03
|
|
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02
|
|
Coeff-Com: -0.236D-01 0.380D-01 0.986D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.230D-01 0.371D-01 0.986D+00
|
|
Gap= 0.600 Goal= None Shift= 0.000
|
|
RMSDP=4.30D-04 MaxDP=4.09D-03 DE=-8.70D-03 OVMax= 3.79D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -76.8259215214173 Delta-E= -0.000151095109 Rises=F Damp=F
|
|
DIIS: error= 2.11D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -76.8259215214173 IErMin= 4 ErrMin= 2.11D-04
|
|
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.20D-04
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
|
|
Coeff-Com: 0.445D-02-0.145D-01-0.223D+00 0.123D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.444D-02-0.144D-01-0.222D+00 0.123D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=9.09D-05 MaxDP=1.08D-03 DE=-1.51D-04 OVMax= 5.00D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -76.8259233443599 Delta-E= -0.000001822943 Rises=F Damp=F
|
|
DIIS: error= 1.72D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.8259233443599 IErMin= 5 ErrMin= 1.72D-05
|
|
ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.09D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01
|
|
Coeff: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=5.77D-06 MaxDP=5.60D-05 DE=-1.82D-06 OVMax= 6.35D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -76.8259233627070 Delta-E= -0.000000018347 Rises=F Damp=F
|
|
DIIS: error= 2.45D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.8259233627070 IErMin= 6 ErrMin= 2.45D-06
|
|
ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.03D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01
|
|
Coeff: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=6.19D-07 MaxDP=6.29D-06 DE=-1.83D-08 OVMax= 7.41D-06
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -76.8259233629447 Delta-E= -0.000000000238 Rises=F Damp=F
|
|
DIIS: error= 2.18D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -76.8259233629447 IErMin= 7 ErrMin= 2.18D-07
|
|
ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.39D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00
|
|
Coeff-Com: 0.123D+01
|
|
Coeff: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00
|
|
Coeff: 0.123D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=6.10D-08 MaxDP=6.76D-07 DE=-2.38D-10 OVMax= 6.30D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -76.8259233629463 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.60D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -76.8259233629463 IErMin= 8 ErrMin= 3.60D-08
|
|
ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 7.19D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01
|
|
Coeff-Com: -0.449D+00 0.138D+01
|
|
Coeff: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01
|
|
Coeff: -0.449D+00 0.138D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=7.65D-09 MaxDP=5.50D-08 DE=-1.59D-12 OVMax= 1.16D-07
|
|
|
|
SCF Done: E(ROHF) = -76.8259233629 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.77D-08 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.670254278550D+01 PE=-2.284843972827D+02 EE= 5.012002511697D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.06D-04
|
|
Largest core mixing into a valence orbital is 4.46D-05
|
|
Largest valence mixing into a core orbital is 1.06D-04
|
|
Largest core mixing into a valence orbital is 4.46D-05
|
|
Range of M.O.s used for correlation: 3 38
|
|
NBasis= 38 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.16673564D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.16673564D+02
|
|
|
|
Singles contribution to E2= -0.2664385918D-15
|
|
Leave Link 801 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 33353545
|
|
LASXX= 13942 LTotXX= 13942 LenRXX= 29802
|
|
LTotAB= 15860 MaxLAS= 84240 LenRXY= 0
|
|
NonZer= 43744 LenScr= 720896 LnRSAI= 84240
|
|
LnScr1= 720896 LExtra= 0 Total= 1555834
|
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 5 LenV= 33353545
|
|
LASXX= 13942 LTotXX= 13942 LenRXX= 25654
|
|
LTotAB= 11712 MaxLAS= 84240 LenRXY= 0
|
|
NonZer= 39596 LenScr= 720896 LnRSAI= 84240
|
|
LnScr1= 720896 LExtra= 0 Total= 1551686
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1301043368D-01 E2= -0.3067535874D-01
|
|
alpha-beta T2 = 0.7942759786D-01 E2= -0.1933508812D+00
|
|
beta-beta T2 = 0.1301043368D-01 E2= -0.3067535874D-01
|
|
ANorm= 0.1051403094D+01
|
|
E2 = -0.2547015987D+00 EUMP2 = -0.77080624961610D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.76825923363D+02 E(PMP2)= -0.77080624962D+02
|
|
Leave Link 804 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1099881.
|
|
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= 741 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.18613650D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.1944105D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2486801060
|
|
E3= -0.12446354D-01 EROMP3= -0.77093071316D+02
|
|
E4(SDQ)= -0.38619528D-02 ROMP4(SDQ)= -0.77096933268D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.24853430 E(Corr)= -77.074457666
|
|
NORM(A)= 0.10485418D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.2679255D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2516417336
|
|
DE(Corr)= -0.26072599 E(CORR)= -77.086649351 Delta=-1.22D-02
|
|
NORM(A)= 0.10495711D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.6833085D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2635227503
|
|
DE(Corr)= -0.26266467 E(CORR)= -77.088588036 Delta=-1.94D-03
|
|
NORM(A)= 0.10557771D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2667444D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2724490813
|
|
DE(Corr)= -0.26747141 E(CORR)= -77.093394776 Delta=-4.81D-03
|
|
NORM(A)= 0.10629891D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.6798503D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2711651890
|
|
DE(Corr)= -0.27215550 E(CORR)= -77.098078866 Delta=-4.68D-03
|
|
NORM(A)= 0.10621750D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.1270752D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2718423735
|
|
DE(Corr)= -0.27148509 E(CORR)= -77.097408452 Delta= 6.70D-04
|
|
NORM(A)= 0.10627905D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.8747282D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2718548798
|
|
DE(Corr)= -0.27185821 E(CORR)= -77.097781577 Delta=-3.73D-04
|
|
NORM(A)= 0.10627993D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.8221472D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2718565151
|
|
DE(Corr)= -0.27185645 E(CORR)= -77.097779810 Delta= 1.77D-06
|
|
NORM(A)= 0.10628001D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.8884717D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2718560899
|
|
DE(Corr)= -0.27185603 E(CORR)= -77.097779388 Delta= 4.22D-07
|
|
NORM(A)= 0.10628000D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.5804989D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2718562596
|
|
DE(Corr)= -0.27185615 E(CORR)= -77.097779517 Delta=-1.29D-07
|
|
NORM(A)= 0.10628002D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.3210372D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2718562106
|
|
DE(Corr)= -0.27185621 E(CORR)= -77.097779569 Delta=-5.19D-08
|
|
NORM(A)= 0.10628002D+01
|
|
CI/CC converged in 11 iterations to DelEn=-5.19D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.89D-02
|
|
Time for triples= 24.42 seconds.
|
|
T4(CCSD)= -0.11426350D-01
|
|
T5(CCSD)= 0.49834155D-03
|
|
CCSD(T)= -0.77108707577D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 29.3
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
(PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG)
|
|
(DLTG) (SGU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU)
|
|
(PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529
|
|
Alpha occ. eigenvalues -- -0.40717 -0.40717
|
|
Alpha virt. eigenvalues -- 0.19224 0.20108 0.20108 0.22301 0.49863
|
|
Alpha virt. eigenvalues -- 0.53424 0.65990 0.65990 0.81940 0.81940
|
|
Alpha virt. eigenvalues -- 0.85467 0.96011 1.10823 1.23064 1.23064
|
|
Alpha virt. eigenvalues -- 1.25272 1.25272 1.38453 1.43689 1.64284
|
|
Alpha virt. eigenvalues -- 1.64284 1.68361 1.68361 2.08076 2.08076
|
|
Alpha virt. eigenvalues -- 2.17325 2.56072 2.69725 2.69725 3.25225
|
|
Alpha virt. eigenvalues -- 3.71962
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529
|
|
1 1 C 1S 0.70448 0.70569 -0.16735 -0.10673 -0.00410
|
|
2 2S 0.01121 0.01418 0.31508 0.20776 0.00937
|
|
3 3S -0.00158 -0.00610 0.20680 0.31264 0.04271
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00113 -0.00056 -0.16146 0.20005 0.37638
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.00039 0.00185 -0.02036 -0.03302 0.08028
|
|
10 6D 0 0.00224 0.00228 0.02077 0.00862 0.00573
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.70448 -0.70569 -0.16735 0.10673 -0.00410
|
|
16 2S 0.01121 -0.01418 0.31508 -0.20776 0.00937
|
|
17 3S -0.00158 0.00610 0.20680 -0.31264 0.04271
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ -0.00113 -0.00056 0.16146 0.20005 -0.37638
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00039 0.00185 0.02036 -0.03302 -0.08028
|
|
24 6D 0 0.00224 -0.00228 0.02077 -0.00862 0.00573
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00201 0.00186 0.09352 -0.29333 0.29191
|
|
30 2S 0.00082 -0.00031 0.00371 -0.09057 0.09424
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ -0.00118 0.00113 0.01733 -0.02767 0.01898
|
|
34 4 H 1S -0.00201 -0.00186 0.09352 0.29333 0.29191
|
|
35 2S 0.00082 0.00031 0.00371 0.09057 0.09424
|
|
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00118 0.00113 -0.01733 -0.02767 -0.01898
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- -0.40717 -0.40717 0.19224 0.20108 0.20108
|
|
1 1 C 1S 0.00000 0.00000 -0.06399 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.15002 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.65205 0.00000 0.00000
|
|
4 4PX 0.40537 0.00000 0.00000 0.32921 0.00000
|
|
5 4PY 0.00000 0.40537 0.00000 0.00000 0.32921
|
|
6 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000
|
|
7 5PX 0.25994 0.00000 0.00000 0.85045 0.00000
|
|
8 5PY 0.00000 0.25994 0.00000 0.00000 0.85045
|
|
9 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.05473 0.00000 0.00000
|
|
11 6D+1 -0.03221 0.00000 0.00000 0.02964 0.00000
|
|
12 6D-1 0.00000 -0.03221 0.00000 0.00000 0.02964
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.06399 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 -0.15002 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 1.65205 0.00000 0.00000
|
|
18 4PX 0.40537 0.00000 0.00000 -0.32921 0.00000
|
|
19 4PY 0.00000 0.40537 0.00000 0.00000 -0.32921
|
|
20 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000
|
|
21 5PX 0.25994 0.00000 0.00000 -0.85045 0.00000
|
|
22 5PY 0.00000 0.25994 0.00000 0.00000 -0.85045
|
|
23 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.05473 0.00000 0.00000
|
|
25 6D+1 0.03221 0.00000 0.00000 0.02964 0.00000
|
|
26 6D-1 0.00000 0.03221 0.00000 0.00000 0.02964
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.07177 0.00000 0.00000
|
|
30 2S 0.00000 0.00000 2.23245 0.00000 0.00000
|
|
31 3PX 0.01716 0.00000 0.00000 -0.03117 0.00000
|
|
32 3PY 0.00000 0.01716 0.00000 0.00000 -0.03117
|
|
33 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000
|
|
34 4 H 1S 0.00000 0.00000 -0.07177 0.00000 0.00000
|
|
35 2S 0.00000 0.00000 -2.23245 0.00000 0.00000
|
|
36 3PX 0.01716 0.00000 0.00000 0.03117 0.00000
|
|
37 3PY 0.00000 0.01716 0.00000 0.00000 0.03117
|
|
38 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.22301 0.49863 0.53424 0.65990 0.65990
|
|
1 1 C 1S 0.05007 -0.12275 0.01305 0.00000 0.00000
|
|
2 2S -0.02137 0.04305 0.49231 0.00000 0.00000
|
|
3 3S -1.42272 6.42528 -0.22743 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.63345 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.63345
|
|
6 4PZ -0.18461 -0.09011 -0.35566 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177
|
|
9 5PZ -0.85222 -4.47920 0.58547 0.00000 0.00000
|
|
10 6D 0 -0.01789 0.02042 0.07766 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.10987 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.10987
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.05007 0.12275 0.01305 0.00000 0.00000
|
|
16 2S -0.02137 -0.04305 0.49231 0.00000 0.00000
|
|
17 3S -1.42272 -6.42528 -0.22743 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.63345 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.63345
|
|
20 4PZ 0.18461 -0.09011 0.35566 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177
|
|
23 5PZ 0.85222 -4.47920 -0.58547 0.00000 0.00000
|
|
24 6D 0 -0.01789 -0.02042 0.07766 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.10987 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.10987
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00387 0.45808 0.43515 0.00000 0.00000
|
|
30 2S 1.79467 -1.87288 -0.48214 0.00000 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.01791 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.01791
|
|
33 3PZ 0.02432 -0.01417 -0.05940 0.00000 0.00000
|
|
34 4 H 1S -0.00387 -0.45808 0.43515 0.00000 0.00000
|
|
35 2S 1.79467 1.87288 -0.48214 0.00000 0.00000
|
|
36 3PX 0.00000 0.00000 0.00000 0.01791 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00000 0.01791
|
|
38 3PZ -0.02432 -0.01417 0.05940 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V
|
|
Eigenvalues -- 0.81940 0.81940 0.85467 0.96011 1.10823
|
|
1 1 C 1S 0.00000 0.00000 0.02341 0.00045 -0.00036
|
|
2 2S 0.00000 0.00000 -0.48941 -0.99905 0.38798
|
|
3 3S 0.00000 0.00000 -5.84838 2.45615 1.19303
|
|
4 4PX -0.76070 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.76070 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.37649 -0.36839 -0.25786
|
|
7 5PX 1.18582 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 1.18582 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 6.19452 1.58252 2.01829
|
|
10 6D 0 0.00000 0.00000 -0.15905 0.09957 -0.12745
|
|
11 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.16679 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 -0.02341 0.00045 -0.00036
|
|
16 2S 0.00000 0.00000 0.48941 -0.99905 0.38798
|
|
17 3S 0.00000 0.00000 5.84838 2.45615 1.19303
|
|
18 4PX 0.76070 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.76070 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 -0.37649 0.36839 0.25786
|
|
21 5PX -1.18582 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -1.18582 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 6.19452 -1.58252 -2.01829
|
|
24 6D 0 0.00000 0.00000 0.15905 0.09957 -0.12745
|
|
25 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.16679 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.51466 -0.08134 -0.91666
|
|
30 2S 0.00000 0.00000 2.57791 -1.71678 -0.80843
|
|
31 3PX -0.00072 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 -0.00072 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.03256 -0.22828 0.14843
|
|
34 4 H 1S 0.00000 0.00000 -0.51466 -0.08134 -0.91666
|
|
35 2S 0.00000 0.00000 -2.57791 -1.71678 -0.80843
|
|
36 3PX 0.00072 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00072 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.03256 0.22828 -0.14843
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V
|
|
Eigenvalues -- 1.23064 1.23064 1.25272 1.25272 1.38453
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03134
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.83105
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 4.06858
|
|
4 4PX 0.00000 0.19841 0.00000 0.00000 0.00000
|
|
5 4PY 0.19841 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041
|
|
7 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000
|
|
8 5PY -0.14603 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.43389
|
|
11 6D+1 0.00000 0.39010 0.00000 0.00000 0.00000
|
|
12 6D-1 0.39010 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.63404 0.00000
|
|
14 6D-2 0.00000 0.00000 0.63404 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03134
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.83105
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -4.06858
|
|
18 4PX 0.00000 0.19841 0.00000 0.00000 0.00000
|
|
19 4PY 0.19841 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041
|
|
21 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000
|
|
22 5PY -0.14603 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43389
|
|
25 6D+1 0.00000 -0.39010 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.39010 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.63404 0.00000
|
|
28 6D-2 0.00000 0.00000 0.63404 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.56777
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 -0.57644
|
|
31 3PX 0.00000 0.37769 0.00000 0.00000 0.00000
|
|
32 3PY 0.37769 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09752
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.56777
|
|
35 2S 0.00000 0.00000 0.00000 0.00000 0.57644
|
|
36 3PX 0.00000 0.37769 0.00000 0.00000 0.00000
|
|
37 3PY 0.37769 0.00000 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09752
|
|
26 27 28 29 30
|
|
(SGU)--V (PIG)--V (PIG)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 1.43689 1.64284 1.64284 1.68361 1.68361
|
|
1 1 C 1S -0.04931 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.79147 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 16.67356 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.25268 0.00000 0.00000
|
|
5 4PY 0.00000 0.25268 0.00000 0.00000 0.00000
|
|
6 4PZ -0.40435 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.59069 0.00000 0.00000
|
|
8 5PY 0.00000 0.59069 0.00000 0.00000 0.00000
|
|
9 5PZ -10.44725 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.72472 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.37154 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.37154 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.81312 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.81312
|
|
15 2 C 1S 0.04931 0.00000 0.00000 0.00000 0.00000
|
|
16 2S 0.79147 0.00000 0.00000 0.00000 0.00000
|
|
17 3S -16.67356 0.00000 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 -0.25268 0.00000 0.00000
|
|
19 4PY 0.00000 -0.25268 0.00000 0.00000 0.00000
|
|
20 4PZ -0.40435 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 -0.59069 0.00000 0.00000
|
|
22 5PY 0.00000 -0.59069 0.00000 0.00000 0.00000
|
|
23 5PZ -10.44725 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.72472 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 -0.37154 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.37154 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 -0.81312 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.81312
|
|
29 3 H 1S -0.54002 0.00000 0.00000 0.00000 0.00000
|
|
30 2S -2.42021 0.00000 0.00000 0.00000 0.00000
|
|
31 3PX 0.00000 0.00000 0.62978 0.00000 0.00000
|
|
32 3PY 0.00000 0.62978 0.00000 0.00000 0.00000
|
|
33 3PZ 0.52223 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.54002 0.00000 0.00000 0.00000 0.00000
|
|
35 2S 2.42021 0.00000 0.00000 0.00000 0.00000
|
|
36 3PX 0.00000 0.00000 -0.62978 0.00000 0.00000
|
|
37 3PY 0.00000 -0.62978 0.00000 0.00000 0.00000
|
|
38 3PZ 0.52223 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V
|
|
Eigenvalues -- 2.08076 2.08076 2.17325 2.56072 2.69725
|
|
1 1 C 1S 0.00000 0.00000 0.08178 0.00553 0.00000
|
|
2 2S 0.00000 0.00000 0.88508 0.03783 0.00000
|
|
3 3S 0.00000 0.00000 -0.15838 -0.30690 0.00000
|
|
4 4PX -0.33113 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.33113 0.00000 0.00000 -0.44061
|
|
6 4PZ 0.00000 0.00000 0.14958 1.18787 0.00000
|
|
7 5PX -0.06777 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 -0.06777 0.00000 0.00000 -0.16846
|
|
9 5PZ 0.00000 0.00000 0.35423 0.50972 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.57570 -0.12663 0.00000
|
|
11 6D+1 -0.56882 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.56882 0.00000 0.00000 1.44128
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.08178 -0.00553 0.00000
|
|
16 2S 0.00000 0.00000 0.88508 -0.03783 0.00000
|
|
17 3S 0.00000 0.00000 -0.15838 0.30690 0.00000
|
|
18 4PX -0.33113 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.33113 0.00000 0.00000 0.44061
|
|
20 4PZ 0.00000 0.00000 -0.14958 1.18787 0.00000
|
|
21 5PX -0.06777 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -0.06777 0.00000 0.00000 0.16846
|
|
23 5PZ 0.00000 0.00000 -0.35423 0.50972 0.00000
|
|
24 6D 0 0.00000 0.00000 -0.57570 0.12663 0.00000
|
|
25 6D+1 0.56882 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.56882 0.00000 0.00000 1.44128
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.07841 0.50959 0.00000
|
|
30 2S 0.00000 0.00000 -0.34082 0.43554 0.00000
|
|
31 3PX 0.74979 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.74979 0.00000 0.00000 0.70357
|
|
33 3PZ 0.00000 0.00000 -0.61164 0.91821 0.00000
|
|
34 4 H 1S 0.00000 0.00000 0.07841 -0.50959 0.00000
|
|
35 2S 0.00000 0.00000 -0.34082 -0.43554 0.00000
|
|
36 3PX 0.74979 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.74979 0.00000 0.00000 -0.70357
|
|
38 3PZ 0.00000 0.00000 0.61164 0.91821 0.00000
|
|
36 37 38
|
|
(PIG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 2.69725 3.25225 3.71962
|
|
1 1 C 1S 0.00000 0.14588 0.08077
|
|
2 2S 0.00000 0.06509 2.10046
|
|
3 3S 0.00000 -1.31747 5.55090
|
|
4 4PX -0.44061 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 -1.10070 -0.84263
|
|
7 5PX -0.16846 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 -0.35111 -2.22624
|
|
10 6D 0 0.00000 -1.30629 2.31530
|
|
11 6D+1 1.44128 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.14588 -0.08077
|
|
16 2S 0.00000 0.06509 -2.10046
|
|
17 3S 0.00000 -1.31747 -5.55090
|
|
18 4PX 0.44061 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 1.10070 -0.84263
|
|
21 5PX 0.16846 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.35111 -2.22624
|
|
24 6D 0 0.00000 -1.30629 -2.31530
|
|
25 6D+1 1.44128 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 1.51988 1.79243
|
|
30 2S 0.00000 0.51771 -0.25604
|
|
31 3PX 0.70357 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 1.13970 1.19986
|
|
34 4 H 1S 0.00000 1.51988 -1.79243
|
|
35 2S 0.00000 0.51771 0.25604
|
|
36 3PX -0.70357 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 -1.13970 1.19986
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03370
|
|
2 2S -0.05704 0.14286
|
|
3 3S -0.07357 0.13041 0.14238
|
|
4 4PX 0.00000 0.00000 0.00000 0.16433
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16433
|
|
6 4PZ 0.00452 -0.00578 0.04523 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10537 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10537
|
|
9 5PZ 0.00763 -0.01250 -0.01112 0.00000 0.00000
|
|
10 6D 0 -0.00123 0.00845 0.00722 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01306 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01306
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.01492 -0.03270 0.00177 0.00000 0.00000
|
|
16 2S -0.03270 0.05612 0.00067 0.00000 0.00000
|
|
17 3S 0.00177 0.00067 -0.05319 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.16433 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.16433
|
|
20 4PZ -0.04802 0.08889 0.07987 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.10537 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10537
|
|
23 5PZ 0.00203 -0.00117 -0.00955 0.00000 0.00000
|
|
24 6D 0 -0.00261 0.00480 0.00185 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.01306 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01306
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.01436 -0.02874 -0.05991 0.00000 0.00000
|
|
30 2S 0.00902 -0.01676 -0.02352 0.00000 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00696
|
|
33 3PZ -0.00006 -0.00011 -0.00426 0.00000 0.00000
|
|
34 4 H 1S -0.05089 0.09310 0.12353 0.00000 0.00000
|
|
35 2S -0.00988 0.02088 0.03310 0.00000 0.00000
|
|
36 3PX 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00696
|
|
38 3PZ 0.00756 -0.01136 -0.01305 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.20776
|
|
7 5PX 0.00000 0.06757
|
|
8 5PY 0.00000 0.00000 0.06757
|
|
9 5PZ 0.02690 0.00000 0.00000 0.00795
|
|
10 6D 0 0.00053 0.00000 0.00000 -0.00024 0.00055
|
|
11 6D+1 0.00000 -0.00837 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00837 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.04802 0.00000 0.00000 -0.00203 -0.00261
|
|
16 2S -0.08889 0.00000 0.00000 0.00117 0.00480
|
|
17 3S -0.07987 0.00000 0.00000 0.00955 0.00185
|
|
18 4PX 0.00000 0.10537 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.10537 0.00000 0.00000
|
|
20 4PZ -0.12771 0.00000 0.00000 -0.04011 0.00292
|
|
21 5PX 0.00000 0.06757 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.06757 0.00000 0.00000
|
|
23 5PZ -0.04011 0.00000 0.00000 -0.00577 -0.00032
|
|
24 6D 0 -0.00292 0.00000 0.00000 0.00032 0.00039
|
|
25 6D+1 0.00000 0.00837 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00837 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.03608 0.00000 0.00000 0.03122 0.00108
|
|
30 2S 0.01675 0.00000 0.00000 0.01048 -0.00016
|
|
31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
33 3PZ -0.00119 0.00000 0.00000 0.00209 0.00023
|
|
34 4 H 1S 0.15345 0.00000 0.00000 0.01184 0.00613
|
|
35 2S 0.05299 0.00000 0.00000 0.00450 0.00140
|
|
36 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
38 3PZ -0.00988 0.00000 0.00000 -0.00026 -0.00070
|
|
11 12 13 14 15
|
|
11 6D+1 0.00104
|
|
12 6D-1 0.00000 0.00104
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03370
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.05704
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.07357
|
|
18 4PX -0.01306 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.01306 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00452
|
|
21 5PX -0.00837 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -0.00837 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00763
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00123
|
|
25 6D+1 -0.00104 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00104 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05089
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 -0.00988
|
|
31 3PX -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00756
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01436
|
|
35 2S 0.00000 0.00000 0.00000 0.00000 0.00902
|
|
36 3PX -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
16 17 18 19 20
|
|
16 2S 0.14286
|
|
17 3S 0.13041 0.14238
|
|
18 4PX 0.00000 0.00000 0.16433
|
|
19 4PY 0.00000 0.00000 0.00000 0.16433
|
|
20 4PZ 0.00578 -0.04523 0.00000 0.00000 0.20776
|
|
21 5PX 0.00000 0.00000 0.10537 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.10537 0.00000
|
|
23 5PZ 0.01250 0.01112 0.00000 0.00000 0.02690
|
|
24 6D 0 0.00845 0.00722 0.00000 0.00000 -0.00053
|
|
25 6D+1 0.00000 0.00000 0.01306 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.01306 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.09310 0.12353 0.00000 0.00000 -0.15345
|
|
30 2S 0.02088 0.03310 0.00000 0.00000 -0.05299
|
|
31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988
|
|
34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608
|
|
35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675
|
|
36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119
|
|
21 22 23 24 25
|
|
21 5PX 0.06757
|
|
22 5PY 0.00000 0.06757
|
|
23 5PZ 0.00000 0.00000 0.00795
|
|
24 6D 0 0.00000 0.00000 0.00024 0.00055
|
|
25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104
|
|
26 6D-1 0.00000 0.00837 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 -0.01184 0.00613 0.00000
|
|
30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000
|
|
31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055
|
|
32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000
|
|
34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000
|
|
35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000
|
|
36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055
|
|
37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000
|
|
26 27 28 29 30
|
|
26 6D-1 0.00104
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.18001
|
|
30 2S 0.00000 0.00000 0.00000 0.05442 0.01710
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129
|
|
35 2S 0.00000 0.00000 0.00000 0.00129 0.00069
|
|
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065
|
|
31 32 33 34 35
|
|
31 3PX 0.00029
|
|
32 3PY 0.00000 0.00029
|
|
33 3PZ 0.00000 0.00000 0.00143
|
|
34 4 H 1S 0.00000 0.00000 -0.00096 0.18001
|
|
35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710
|
|
36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436
|
|
36 37 38
|
|
36 3PX 0.00029
|
|
37 3PY 0.00000 0.00029
|
|
38 3PZ 0.00000 0.00000 0.00143
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03370
|
|
2 2S -0.05704 0.14286
|
|
3 3S -0.07357 0.13041 0.14238
|
|
4 4PX 0.00000 0.00000 0.00000 0.16433
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16433
|
|
6 4PZ 0.00452 -0.00578 0.04523 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10537 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10537
|
|
9 5PZ 0.00763 -0.01250 -0.01112 0.00000 0.00000
|
|
10 6D 0 -0.00123 0.00845 0.00722 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01306 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01306
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.01492 -0.03270 0.00177 0.00000 0.00000
|
|
16 2S -0.03270 0.05612 0.00067 0.00000 0.00000
|
|
17 3S 0.00177 0.00067 -0.05319 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.16433 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.16433
|
|
20 4PZ -0.04802 0.08889 0.07987 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.10537 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10537
|
|
23 5PZ 0.00203 -0.00117 -0.00955 0.00000 0.00000
|
|
24 6D 0 -0.00261 0.00480 0.00185 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.01306 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01306
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.01436 -0.02874 -0.05991 0.00000 0.00000
|
|
30 2S 0.00902 -0.01676 -0.02352 0.00000 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00696
|
|
33 3PZ -0.00006 -0.00011 -0.00426 0.00000 0.00000
|
|
34 4 H 1S -0.05089 0.09310 0.12353 0.00000 0.00000
|
|
35 2S -0.00988 0.02088 0.03310 0.00000 0.00000
|
|
36 3PX 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00696
|
|
38 3PZ 0.00756 -0.01136 -0.01305 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.20776
|
|
7 5PX 0.00000 0.06757
|
|
8 5PY 0.00000 0.00000 0.06757
|
|
9 5PZ 0.02690 0.00000 0.00000 0.00795
|
|
10 6D 0 0.00053 0.00000 0.00000 -0.00024 0.00055
|
|
11 6D+1 0.00000 -0.00837 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00837 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.04802 0.00000 0.00000 -0.00203 -0.00261
|
|
16 2S -0.08889 0.00000 0.00000 0.00117 0.00480
|
|
17 3S -0.07987 0.00000 0.00000 0.00955 0.00185
|
|
18 4PX 0.00000 0.10537 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.10537 0.00000 0.00000
|
|
20 4PZ -0.12771 0.00000 0.00000 -0.04011 0.00292
|
|
21 5PX 0.00000 0.06757 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.06757 0.00000 0.00000
|
|
23 5PZ -0.04011 0.00000 0.00000 -0.00577 -0.00032
|
|
24 6D 0 -0.00292 0.00000 0.00000 0.00032 0.00039
|
|
25 6D+1 0.00000 0.00837 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00837 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.03608 0.00000 0.00000 0.03122 0.00108
|
|
30 2S 0.01675 0.00000 0.00000 0.01048 -0.00016
|
|
31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
33 3PZ -0.00119 0.00000 0.00000 0.00209 0.00023
|
|
34 4 H 1S 0.15345 0.00000 0.00000 0.01184 0.00613
|
|
35 2S 0.05299 0.00000 0.00000 0.00450 0.00140
|
|
36 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
38 3PZ -0.00988 0.00000 0.00000 -0.00026 -0.00070
|
|
11 12 13 14 15
|
|
11 6D+1 0.00104
|
|
12 6D-1 0.00000 0.00104
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03370
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.05704
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.07357
|
|
18 4PX -0.01306 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.01306 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00452
|
|
21 5PX -0.00837 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -0.00837 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00763
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00123
|
|
25 6D+1 -0.00104 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00104 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05089
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 -0.00988
|
|
31 3PX -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00756
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01436
|
|
35 2S 0.00000 0.00000 0.00000 0.00000 0.00902
|
|
36 3PX -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
16 17 18 19 20
|
|
16 2S 0.14286
|
|
17 3S 0.13041 0.14238
|
|
18 4PX 0.00000 0.00000 0.16433
|
|
19 4PY 0.00000 0.00000 0.00000 0.16433
|
|
20 4PZ 0.00578 -0.04523 0.00000 0.00000 0.20776
|
|
21 5PX 0.00000 0.00000 0.10537 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.10537 0.00000
|
|
23 5PZ 0.01250 0.01112 0.00000 0.00000 0.02690
|
|
24 6D 0 0.00845 0.00722 0.00000 0.00000 -0.00053
|
|
25 6D+1 0.00000 0.00000 0.01306 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.01306 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.09310 0.12353 0.00000 0.00000 -0.15345
|
|
30 2S 0.02088 0.03310 0.00000 0.00000 -0.05299
|
|
31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988
|
|
34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608
|
|
35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675
|
|
36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000
|
|
38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119
|
|
21 22 23 24 25
|
|
21 5PX 0.06757
|
|
22 5PY 0.00000 0.06757
|
|
23 5PZ 0.00000 0.00000 0.00795
|
|
24 6D 0 0.00000 0.00000 0.00024 0.00055
|
|
25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104
|
|
26 6D-1 0.00000 0.00837 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 -0.01184 0.00613 0.00000
|
|
30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000
|
|
31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055
|
|
32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000
|
|
34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000
|
|
35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000
|
|
36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055
|
|
37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000
|
|
26 27 28 29 30
|
|
26 6D-1 0.00104
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.18001
|
|
30 2S 0.00000 0.00000 0.00000 0.05442 0.01710
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129
|
|
35 2S 0.00000 0.00000 0.00000 0.00129 0.00069
|
|
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065
|
|
31 32 33 34 35
|
|
31 3PX 0.00029
|
|
32 3PY 0.00000 0.00029
|
|
33 3PZ 0.00000 0.00000 0.00143
|
|
34 4 H 1S 0.00000 0.00000 -0.00096 0.18001
|
|
35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710
|
|
36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436
|
|
36 37 38
|
|
36 3PX 0.00029
|
|
37 3PY 0.00000 0.00029
|
|
38 3PZ 0.00000 0.00000 0.00143
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06740
|
|
2 2S -0.02352 0.28571
|
|
3 3S -0.02643 0.20877 0.28475
|
|
4 4PX 0.00000 0.00000 0.00000 0.32865
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.32865
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.11185 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11185
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.00255 0.00029 0.00000 0.00000
|
|
16 2S -0.00255 0.03270 0.00058 0.00000 0.00000
|
|
17 3S 0.00029 0.00058 -0.07062 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.05789 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.05789
|
|
20 4PZ -0.00726 0.06476 0.04169 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.06006 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.06006
|
|
23 5PZ 0.00056 -0.00136 -0.01159 0.00000 0.00000
|
|
24 6D 0 -0.00087 0.00362 0.00049 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00964 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00964
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00001 -0.00064 -0.01021 0.00000 0.00000
|
|
30 2S 0.00031 -0.00402 -0.01314 0.00000 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
33 3PZ 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
34 4 H 1S -0.00583 0.06653 0.11641 0.00000 0.00000
|
|
35 2S -0.00182 0.02017 0.04944 0.00000 0.00000
|
|
36 3PX 0.00000 0.00000 0.00000 0.00332 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00332
|
|
38 3PZ -0.00168 0.00948 0.00640 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.41552
|
|
7 5PX 0.00000 0.13514
|
|
8 5PY 0.00000 0.00000 0.13514
|
|
9 5PZ 0.02855 0.00000 0.00000 0.01591
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00110
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00726 0.00000 0.00000 0.00056 -0.00087
|
|
16 2S 0.06476 0.00000 0.00000 -0.00136 0.00362
|
|
17 3S 0.04169 0.00000 0.00000 -0.01159 0.00049
|
|
18 4PX 0.00000 0.06006 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.06006 0.00000 0.00000
|
|
20 4PZ 0.09581 0.00000 0.00000 0.00554 0.00133
|
|
21 5PX 0.00000 0.09156 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.09156 0.00000 0.00000
|
|
23 5PZ 0.00554 0.00000 0.00000 -0.00173 0.00007
|
|
24 6D 0 0.00133 0.00000 0.00000 0.00007 -0.00002
|
|
25 6D+1 0.00000 0.00406 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00406 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00149 0.00000 0.00000 -0.01433 0.00009
|
|
30 2S -0.00353 0.00000 0.00000 -0.00897 -0.00003
|
|
31 3PX 0.00000 0.00045 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
33 3PZ 0.00006 0.00000 0.00000 -0.00075 0.00003
|
|
34 4 H 1S 0.12541 0.00000 0.00000 0.01334 0.00502
|
|
35 2S 0.02208 0.00000 0.00000 0.00473 0.00021
|
|
36 3PX 0.00000 0.00267 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00267 0.00000 0.00000
|
|
38 3PZ 0.00812 0.00000 0.00000 0.00000 0.00020
|
|
11 12 13 14 15
|
|
11 6D+1 0.00208
|
|
12 6D-1 0.00000 0.00208
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06740
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.02352
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.02643
|
|
18 4PX 0.00964 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00964 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00406 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00406 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00092 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00092 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00583
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 -0.00182
|
|
31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00168
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
35 2S 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
36 3PX -0.00052 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 -0.00052 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.28571
|
|
17 3S 0.20877 0.28475
|
|
18 4PX 0.00000 0.00000 0.32865
|
|
19 4PY 0.00000 0.00000 0.00000 0.32865
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41552
|
|
21 5PX 0.00000 0.00000 0.11185 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.11185 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02855
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.06653 0.11641 0.00000 0.00000 0.12541
|
|
30 2S 0.02017 0.04944 0.00000 0.00000 0.02208
|
|
31 3PX 0.00000 0.00000 0.00332 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00332 0.00000
|
|
33 3PZ 0.00948 0.00640 0.00000 0.00000 0.00812
|
|
34 4 H 1S -0.00064 -0.01021 0.00000 0.00000 -0.00149
|
|
35 2S -0.00402 -0.01314 0.00000 0.00000 -0.00353
|
|
36 3PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
38 3PZ 0.00000 -0.00069 0.00000 0.00000 0.00006
|
|
21 22 23 24 25
|
|
21 5PX 0.13514
|
|
22 5PY 0.00000 0.13514
|
|
23 5PZ 0.00000 0.00000 0.01591
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00110
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00208
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.01334 0.00502 0.00000
|
|
30 2S 0.00000 0.00000 0.00473 0.00021 0.00000
|
|
31 3PX 0.00267 0.00000 0.00000 0.00000 -0.00052
|
|
32 3PY 0.00000 0.00267 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
34 4 H 1S 0.00000 0.00000 -0.01433 0.00009 0.00000
|
|
35 2S 0.00000 0.00000 -0.00897 -0.00003 0.00000
|
|
36 3PX 0.00045 0.00000 0.00000 0.00000 0.00001
|
|
37 3PY 0.00000 0.00045 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 -0.00075 0.00003 0.00000
|
|
26 27 28 29 30
|
|
26 6D-1 0.00208
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.36002
|
|
30 2S 0.00000 0.00000 0.00000 0.07454 0.03420
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY -0.00052 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
35 2S 0.00000 0.00000 0.00000 0.00004 0.00012
|
|
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
31 32 33 34 35
|
|
31 3PX 0.00059
|
|
32 3PY 0.00000 0.00059
|
|
33 3PZ 0.00000 0.00000 0.00286
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.36002
|
|
35 2S 0.00000 0.00000 -0.00002 0.07454 0.03420
|
|
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38
|
|
36 3PX 0.00059
|
|
37 3PY 0.00000 0.00059
|
|
38 3PZ 0.00000 0.00000 0.00286
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99860 0.99930 0.99930 0.00000
|
|
2 2S 0.66022 0.33011 0.33011 0.00000
|
|
3 3S 0.57614 0.28807 0.28807 0.00000
|
|
4 4PX 0.57145 0.28573 0.28573 0.00000
|
|
5 4PY 0.57145 0.28573 0.28573 0.00000
|
|
6 4PZ 0.79659 0.39829 0.39829 0.00000
|
|
7 5PX 0.40580 0.20290 0.20290 0.00000
|
|
8 5PY 0.40580 0.20290 0.20290 0.00000
|
|
9 5PZ 0.02998 0.01499 0.01499 0.00000
|
|
10 6D 0 0.01123 0.00562 0.00562 0.00000
|
|
11 6D+1 0.01619 0.00810 0.00810 0.00000
|
|
12 6D-1 0.01619 0.00810 0.00810 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 1.99860 0.99930 0.99930 0.00000
|
|
16 2S 0.66022 0.33011 0.33011 0.00000
|
|
17 3S 0.57614 0.28807 0.28807 0.00000
|
|
18 4PX 0.57145 0.28573 0.28573 0.00000
|
|
19 4PY 0.57145 0.28573 0.28573 0.00000
|
|
20 4PZ 0.79659 0.39829 0.39829 0.00000
|
|
21 5PX 0.40580 0.20290 0.20290 0.00000
|
|
22 5PY 0.40580 0.20290 0.20290 0.00000
|
|
23 5PZ 0.02998 0.01499 0.01499 0.00000
|
|
24 6D 0 0.01123 0.00562 0.00562 0.00000
|
|
25 6D+1 0.01619 0.00810 0.00810 0.00000
|
|
26 6D-1 0.01619 0.00810 0.00810 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.72891 0.36445 0.36445 0.00000
|
|
30 2S 0.17433 0.08716 0.08716 0.00000
|
|
31 3PX 0.00656 0.00328 0.00328 0.00000
|
|
32 3PY 0.00656 0.00328 0.00328 0.00000
|
|
33 3PZ 0.02400 0.01200 0.01200 0.00000
|
|
34 4 H 1S 0.72891 0.36445 0.36445 0.00000
|
|
35 2S 0.17433 0.08716 0.08716 0.00000
|
|
36 3PX 0.00656 0.00328 0.00328 0.00000
|
|
37 3PY 0.00656 0.00328 0.00328 0.00000
|
|
38 3PZ 0.02400 0.01200 0.01200 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 C 4.824276 0.842507 -0.056303 0.449165
|
|
2 C 0.842507 4.824276 0.449165 -0.056303
|
|
3 H -0.056303 0.449165 0.547330 0.000164
|
|
4 H 0.449165 -0.056303 0.000164 0.547330
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 C 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.059645 0.000000
|
|
2 C -0.059645 0.000000
|
|
3 H 0.059645 0.000000
|
|
4 H 0.059645 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 60.3472
|
|
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= -13.6396 YY= -13.6396 ZZ= -6.6544
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.3284 YY= -2.3284 ZZ= 4.6569
|
|
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= -15.3585 YYYY= -15.3585 ZZZZ= -36.2606 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.1195 XXZZ= -11.9063 YYZZ= -11.9063
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.483590601728D+01 E-N=-2.284843974143D+02 KE= 7.670254278550D+01
|
|
Symmetry AG KE= 3.799680515423D+01
|
|
Symmetry B1G KE= 1.121022080758D-34
|
|
Symmetry B2G KE= 2.208642424922D-32
|
|
Symmetry B3G KE= 1.692261646050D-32
|
|
Symmetry AU KE= 3.630770198412D-34
|
|
Symmetry B1U KE= 3.450460177578D+01
|
|
Symmetry B2U KE= 2.100567927746D+00
|
|
Symmetry B3U KE= 2.100567927746D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -11.246796 16.001594
|
|
2 (SGU)--O -11.243017 16.046568
|
|
3 (SGG)--O -1.028685 1.803522
|
|
4 (SGU)--O -0.762780 1.205733
|
|
5 (SGG)--O -0.675286 1.193286
|
|
6 (PIU)--O -0.407169 1.050284
|
|
7 (PIU)--O -0.407169 1.050284
|
|
8 (SGU)--V 0.192240 0.578744
|
|
9 (PIG)--V 0.201079 0.962356
|
|
10 (PIG)--V 0.201079 0.962356
|
|
11 (SGG)--V 0.223007 0.566288
|
|
12 (SGU)--V 0.498629 1.559344
|
|
13 (SGG)--V 0.534237 1.383898
|
|
14 (PIU)--V 0.659896 1.688544
|
|
15 (PIU)--V 0.659896 1.688544
|
|
16 (PIG)--V 0.819395 2.294621
|
|
17 (PIG)--V 0.819395 2.294621
|
|
18 (SGU)--V 0.854669 1.607647
|
|
19 (SGG)--V 0.960110 2.038618
|
|
20 (SGG)--V 1.108233 1.720984
|
|
21 (PIU)--V 1.230640 1.846321
|
|
22 (PIU)--V 1.230640 1.846321
|
|
23 (DLTG)--V 1.252720 1.772843
|
|
24 (DLTG)--V 1.252720 1.772843
|
|
25 (SGU)--V 1.384528 3.197549
|
|
26 (SGU)--V 1.436887 2.070065
|
|
27 (PIG)--V 1.642837 2.182223
|
|
28 (PIG)--V 1.642837 2.182223
|
|
29 (DLTU)--V 1.683614 2.175247
|
|
30 (DLTU)--V 1.683614 2.175247
|
|
31 (PIU)--V 2.080755 2.714650
|
|
32 (PIU)--V 2.080755 2.714650
|
|
33 (SGG)--V 2.173247 2.944104
|
|
34 (SGU)--V 2.560718 4.590845
|
|
35 (PIG)--V 2.697246 3.434885
|
|
36 (PIG)--V 2.697246 3.434885
|
|
37 (SGG)--V 3.252253 5.367682
|
|
38 (SGU)--V 3.719625 5.529985
|
|
Total kinetic energy from orbitals= 7.670254278550D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
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 C(13) 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 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H2\LOOS\25-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086\X,2,1.
|
|
,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1,1.06216
|
|
907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76.825923
|
|
4\MP2=-77.080625\MP3=-77.0930713\PUHF=-76.8259234\PMP2-0=-77.080625\MP
|
|
4SDQ=-77.0969333\CCSD=-77.0977796\CCSD(T)=-77.1087076\RMSD=7.654e-09\P
|
|
G=D*H [C*(H1C1.C1H1)]\\@
|
|
|
|
|
|
STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING:
|
|
NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW
|
|
TO HANDLE.
|
|
Job cpu time: 0 days 0 hours 0 minutes 30.8 seconds.
|
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:39:37 2019.
|