1244 lines
71 KiB
Plaintext
1244 lines
71 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=O.inp
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Output=O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2426.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2427.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 12:55:23 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 = 3
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O
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 16
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AtmWgt= 15.9949146
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 8.0000000
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Leave Link 101 at Wed Mar 27 12:55:23 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry O(3)
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Framework group OH[O(O)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:55:23 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 26 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
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0.1428000000D+01 0.1000000000D+01
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There are 10 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 8 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 5 symmetry adapted basis functions of B1U symmetry.
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There are 5 symmetry adapted basis functions of B2U symmetry.
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There are 5 symmetry adapted basis functions of B3U symmetry.
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30 basis functions, 52 primitive gaussians, 35 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 12:55:23 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 30 RedAO= T EigKep= 1.54D-01 NBF= 8 2 2 2 1 5 5 5
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NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
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Leave Link 302 at Wed Mar 27 12:55:24 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 12:55:24 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -74.6180132495559
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U)
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(T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
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(A1G)
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Leave Link 401 at Wed Mar 27 12:55:24 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352.
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IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
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LenX= 33498006 LenY= 33496340
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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= 465 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -74.7907976193837
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DIIS: error= 8.19D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -74.7907976193837 IErMin= 1 ErrMin= 8.19D-02
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ErrMax= 8.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-02 BMatP= 7.72D-02
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IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-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= 0.933 Goal= None Shift= 0.000
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GapD= 0.933 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.11D-03 MaxDP=5.96D-02 OVMax= 6.58D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8044323186493 Delta-E= -0.013634699266 Rises=F Damp=F
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DIIS: error= 1.36D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -74.8044323186493 IErMin= 2 ErrMin= 1.36D-02
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ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 7.72D-02
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IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01
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Coeff-Com: 0.265D-01 0.974D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.228D-01 0.977D+00
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Gap= 0.902 Goal= None Shift= 0.000
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RMSDP=1.12D-03 MaxDP=1.45D-02 DE=-1.36D-02 OVMax= 2.07D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8053815151151 Delta-E= -0.000949196466 Rises=F Damp=F
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DIIS: error= 6.12D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -74.8053815151151 IErMin= 3 ErrMin= 6.12D-03
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ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 2.19D-03
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IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02
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Coeff-Com: -0.195D-01 0.313D+00 0.706D+00
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Coeff-En: 0.000D+00 0.127D+00 0.873D+00
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Coeff: -0.183D-01 0.302D+00 0.716D+00
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Gap= 0.911 Goal= None Shift= 0.000
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RMSDP=3.89D-04 MaxDP=5.32D-03 DE=-9.49D-04 OVMax= 7.59D-03
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8056427000114 Delta-E= -0.000261184896 Rises=F Damp=F
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DIIS: error= 4.62D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -74.8056427000114 IErMin= 4 ErrMin= 4.62D-04
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ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.10D-04
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IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03
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Coeff-Com: 0.466D-02-0.816D-01-0.179D+00 0.126D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.464D-02-0.812D-01-0.178D+00 0.125D+01
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Gap= 0.911 Goal= None Shift= 0.000
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RMSDP=3.27D-05 MaxDP=4.79D-04 DE=-2.61D-04 OVMax= 6.61D-04
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Cycle 5 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8056443719810 Delta-E= -0.000001671970 Rises=F Damp=F
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DIIS: error= 6.24D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -74.8056443719810 IErMin= 5 ErrMin= 6.24D-05
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ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.38D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01
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Coeff: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01
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Gap= 0.911 Goal= None Shift= 0.000
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RMSDP=6.14D-06 MaxDP=1.02D-04 DE=-1.67D-06 OVMax= 1.26D-04
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Cycle 6 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8056444135139 Delta-E= -0.000000041533 Rises=F Damp=F
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DIIS: error= 6.83D-06 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -74.8056444135139 IErMin= 6 ErrMin= 6.83D-06
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ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 2.85D-08
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01
|
|
Coeff: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01
|
|
Gap= 0.911 Goal= None Shift= 0.000
|
|
RMSDP=6.63D-07 MaxDP=7.75D-06 DE=-4.15D-08 OVMax= 1.16D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8056444139157 Delta-E= -0.000000000402 Rises=F Damp=F
|
|
DIIS: error= 2.89D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -74.8056444139157 IErMin= 7 ErrMin= 2.89D-07
|
|
ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 5.15D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00
|
|
Coeff-Com: 0.115D+01
|
|
Coeff: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00
|
|
Coeff: 0.115D+01
|
|
Gap= 0.911 Goal= None Shift= 0.000
|
|
RMSDP=2.03D-08 MaxDP=3.32D-07 DE=-4.02D-10 OVMax= 3.01D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8056444139162 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.46D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -74.8056444139162 IErMin= 8 ErrMin= 1.46D-08
|
|
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-15 BMatP= 7.59D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02
|
|
Coeff-Com: -0.122D+00 0.111D+01
|
|
Coeff: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02
|
|
Coeff: -0.122D+00 0.111D+01
|
|
Gap= 0.911 Goal= None Shift= 0.000
|
|
RMSDP=1.78D-09 MaxDP=2.80D-08 DE=-4.97D-13 OVMax= 2.26D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -74.8056444139 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.18D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.480863908755D+01 PE=-1.780746009909D+02 EE= 2.846031748941D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 12:55:25 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
Range of M.O.s used for correlation: 1 30
|
|
NBasis= 30 NAE= 5 NBE= 3 NFC= 0 NFV= 0
|
|
NROrb= 30 NOA= 5 NOB= 3 NVA= 25 NVB= 27
|
|
Singles contribution to E2= -0.4315179113D-02
|
|
Leave Link 801 at Wed Mar 27 12:55:25 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= 2 MOrb= 5 LenV= 33319800
|
|
LASXX= 7475 LTotXX= 7475 LenRXX= 7475
|
|
LTotAB= 8854 MaxLAS= 94500 LenRXY= 94500
|
|
NonZer= 107100 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 822871
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 33319800
|
|
LASXX= 4774 LTotXX= 4774 LenRXX= 56700
|
|
LTotAB= 3848 MaxLAS= 56700 LenRXY= 3848
|
|
NonZer= 64260 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 781444
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(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 = 0.6065680366D-02 E2= -0.3310971245D-01
|
|
alpha-beta T2 = 0.2162622397D-01 E2= -0.1180948791D+00
|
|
beta-beta T2 = 0.9717886846D-03 E2= -0.5155680349D-02
|
|
ANorm= 0.1014966640D+01
|
|
E2 = -0.1606754510D+00 EUMP2 = -0.74966319864888D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.74805644414D+02 E(PMP2)= -0.74966319865D+02
|
|
Leave Link 804 at Wed Mar 27 12:55:26 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083.
|
|
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
MP4(R+Q)= 0.16693653D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1545354D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1585673026
|
|
E3= -0.14572896D-01 EROMP3= -0.74980892761D+02
|
|
E4(SDQ)= -0.85318291D-03 ROMP4(SDQ)= -0.74981745944D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.15853771 E(Corr)= -74.964182126
|
|
NORM(A)= 0.10144415D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 8.4053318D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1605448848
|
|
DE(Corr)= -0.17287434 E(CORR)= -74.978518757 Delta=-1.43D-02
|
|
NORM(A)= 0.10148957D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 7.5390651D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1695403670
|
|
DE(Corr)= -0.17321350 E(CORR)= -74.978857913 Delta=-3.39D-04
|
|
NORM(A)= 0.10173018D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 3.3412141D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1767961986
|
|
DE(Corr)= -0.17489986 E(CORR)= -74.980544277 Delta=-1.69D-03
|
|
NORM(A)= 0.10196368D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 3.5333249D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1776755027
|
|
DE(Corr)= -0.17631841 E(CORR)= -74.981962822 Delta=-1.42D-03
|
|
NORM(A)= 0.10199510D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 6.8938599D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1762168082
|
|
DE(Corr)= -0.17649244 E(CORR)= -74.982136855 Delta=-1.74D-04
|
|
NORM(A)= 0.10194653D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.0606297D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1762230071
|
|
DE(Corr)= -0.17622000 E(CORR)= -74.981864418 Delta= 2.72D-04
|
|
NORM(A)= 0.10194676D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 2.1186519D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1762210065
|
|
DE(Corr)= -0.17622139 E(CORR)= -74.981865806 Delta=-1.39D-06
|
|
NORM(A)= 0.10194668D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 5.0961153D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1762209953
|
|
DE(Corr)= -0.17622101 E(CORR)= -74.981865425 Delta= 3.81D-07
|
|
NORM(A)= 0.10194667D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.3226833D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1762209846
|
|
DE(Corr)= -0.17622099 E(CORR)= -74.981865400 Delta= 2.51D-08
|
|
NORM(A)= 0.10194667D+01
|
|
CI/CC converged in 10 iterations to DelEn= 2.51D-08 Conv= 1.00D-07 ErrA1= 1.32D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.79D-02
|
|
Time for triples= 14.56 seconds.
|
|
T4(CCSD)= -0.30803551D-02
|
|
T5(CCSD)= 0.10094076D-04
|
|
CCSD(T)= -0.74984935661D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:56:01 2019, MaxMem= 33554432 cpu: 18.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
|
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
(?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B)
|
|
(?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -20.70309 -1.40216 -0.69900 -0.69900 -0.60415
|
|
Alpha virt. eigenvalues -- 0.69883 0.69883 0.74434 0.88780 1.61205
|
|
Alpha virt. eigenvalues -- 1.61205 1.65829 1.65829 1.67194 3.93798
|
|
Alpha virt. eigenvalues -- 3.93798 4.01414 5.41049 5.41049 5.45761
|
|
Alpha virt. eigenvalues -- 5.45761 5.48570 5.48570 5.49493 6.51786
|
|
Alpha virt. eigenvalues -- 6.51786 6.58662 6.58662 6.60833 7.48649
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -20.70309 -1.40216 -0.69900 -0.69900 -0.60415
|
|
1 1 O 1S 0.97744 -0.22199 0.00000 0.00000 0.00000
|
|
2 2S -0.00796 0.56223 0.00000 0.00000 0.00000
|
|
3 3S 0.04263 0.16095 0.00000 0.00000 0.00000
|
|
4 4S 0.00214 0.37874 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.37971 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.39445 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.39445
|
|
8 6PX 0.00000 0.00000 0.47556 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.50609 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.50609
|
|
11 7PX 0.00000 0.00000 0.36318 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.30895 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30895
|
|
14 8D 0 -0.00009 -0.00018 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00015 0.00032 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00009 -0.00137 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00016 0.00237 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00439
|
|
25 10F+1 0.00000 0.00000 0.00252 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00179 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00566
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.00325 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 -0.00694 0.00000
|
|
6 7 8 9 10
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.69883 0.69883 0.74434 0.88780 1.61205
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.03660 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -1.36423 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.24213 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.66455 0.00000
|
|
5 5PX 0.00000 0.00000 -0.24894 0.00000 0.00000
|
|
6 5PY -0.22858 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.22858 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.76254 0.00000 0.00000
|
|
9 6PY -0.74267 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.74267 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 1.20076 0.00000 0.00000
|
|
12 7PY 1.21747 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 1.21747 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.00282 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01439
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00489 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00530 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.00729
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.00917 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.00127 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.00162 0.00000 0.00000
|
|
26 10F-1 -0.00052 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00164 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00209 0.00000 0.00000
|
|
30 10F-3 0.00200 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
|
|
Eigenvalues -- 1.61205 1.65829 1.65829 1.67194 3.93798
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01891 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00347 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.01467 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.23173
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.43432
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.57893
|
|
14 8D 0 -0.01246 0.00000 0.00000 0.00699 0.00000
|
|
15 8D+1 0.00000 -0.01418 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00720 0.00000 0.00000 -0.01211 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.01418 0.00000 0.00000
|
|
19 9D 0 0.87234 0.00000 0.00000 -0.50352 0.00000
|
|
20 9D+1 0.00000 1.00718 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.50364 0.00000 0.00000 0.87213 0.00000
|
|
23 9D-2 0.00000 0.00000 1.00718 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00525
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00678
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 3.93798 4.01414 5.41049 5.41049 5.45761
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -1.23239 0.00000 0.00000 0.00000
|
|
6 5PY -1.23173 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 1.43431 0.00000 0.00000 0.00000
|
|
9 6PY 1.43432 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.58231 0.00000 0.00000 0.00000
|
|
12 7PY -0.57893 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.79057 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00666 0.00000 0.00000 0.79057
|
|
26 10F-1 0.00214 0.00000 0.00000 0.96825 0.00000
|
|
27 10F+2 0.00000 0.00000 0.61237 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.00860 0.00000 0.00000 0.61237
|
|
30 10F-3 -0.00830 0.00000 0.00000 0.25000 0.00000
|
|
21 22 23 24 25
|
|
(A2U)--V V V V (T2G)--V
|
|
Eigenvalues -- 5.45761 5.48570 5.48570 5.49493 6.51786
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.01119 0.00000
|
|
6 5PY 0.00000 0.00000 -0.00726 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.00726 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.01958 0.00000
|
|
9 6PY 0.00000 0.00000 0.01746 0.00000 0.00000
|
|
10 6PZ 0.00000 0.01746 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.00802 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00527 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.00527 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 1.16378
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.58307
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.61233 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.61233 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.24998 0.00000 0.00000
|
|
27 10F+2 0.00000 0.79052 0.00000 0.00000 0.00000
|
|
28 10F-2 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.79051 0.00000
|
|
30 10F-3 0.00000 0.00000 0.96818 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 6.51786 6.58662 6.58662 6.60833 7.48649
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.01485 1.18818
|
|
2 2S 0.00000 0.00000 0.00000 0.04151 2.77236
|
|
3 3S 0.00000 0.00000 0.00000 -0.02966 -2.42102
|
|
4 4S 0.00000 0.00000 0.00000 -0.02313 -1.18678
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 1.00787 0.00000 0.00000 -0.58184 0.00741
|
|
15 8D+1 0.00000 1.16379 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.58189 0.00000 0.00000 1.00778 -0.01283
|
|
18 8D-2 0.00000 0.00000 1.16379 0.00000 0.00000
|
|
19 9D 0 -0.50495 0.00000 0.00000 0.29165 -0.00492
|
|
20 9D+1 0.00000 -0.58325 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.29154 0.00000 0.00000 -0.50515 0.00852
|
|
23 9D-2 0.00000 0.00000 -0.58325 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00467
|
|
2 2S -0.13259 0.31617
|
|
3 3S 0.00594 0.09015 0.02772
|
|
4 4S -0.08199 0.21292 0.06105 0.14345
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14418
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18058
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13790
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00004 -0.00010 -0.00003 -0.00007 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00008 0.00018 0.00006 0.00012 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00021 -0.00077 -0.00022 -0.00052 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00037 0.00133 0.00039 0.00090 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00123
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.15559
|
|
7 5PZ 0.00000 0.15559
|
|
8 6PX 0.00000 0.00000 0.22616
|
|
9 6PY 0.19963 0.00000 0.00000 0.25612
|
|
10 6PZ 0.00000 0.19963 0.00000 0.00000 0.25612
|
|
11 7PX 0.00000 0.00000 0.17271 0.00000 0.00000
|
|
12 7PY 0.12187 0.00000 0.00000 0.15636 0.00000
|
|
13 7PZ 0.00000 0.12187 0.00000 0.00000 0.15636
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00173 0.00000 0.00000 0.00222
|
|
25 10F+1 0.00000 0.00000 0.00120 0.00000 0.00000
|
|
26 10F-1 0.00071 0.00000 0.00000 0.00091 0.00000
|
|
27 10F+2 0.00000 -0.00223 0.00000 0.00000 -0.00287
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.00155 0.00000 0.00000
|
|
30 10F-3 -0.00274 0.00000 0.00000 -0.00351 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.13190
|
|
12 7PY 0.00000 0.09545
|
|
13 7PZ 0.00000 0.00000 0.09545
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
25 10F+1 0.00091 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00055 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.00175 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 -0.00118 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.00214 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00001
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00002
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00003
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00001
|
|
30 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00005
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00467
|
|
2 2S -0.13259 0.31617
|
|
3 3S 0.00594 0.09015 0.02772
|
|
4 4S -0.08199 0.21292 0.06105 0.14345
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14418
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18058
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13790
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00004 -0.00010 -0.00003 -0.00007 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00008 0.00018 0.00006 0.00012 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00021 -0.00077 -0.00022 -0.00052 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00037 0.00133 0.00039 0.00090 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00123
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.22616
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.17271 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00120 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.00155 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.13190
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00091 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 -0.00118 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00001
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00001
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00934
|
|
2 2S -0.02721 0.63233
|
|
3 3S 0.00629 0.13604 0.05545
|
|
4 4S -0.02424 0.35320 0.06390 0.28690
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.28837
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.21676
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05631
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.15559
|
|
7 5PZ 0.00000 0.15559
|
|
8 6PX 0.00000 0.00000 0.45231
|
|
9 6PY 0.11981 0.00000 0.00000 0.25612
|
|
10 6PZ 0.00000 0.11981 0.00000 0.00000 0.25612
|
|
11 7PX 0.00000 0.00000 0.22467 0.00000 0.00000
|
|
12 7PY 0.02488 0.00000 0.00000 0.10170 0.00000
|
|
13 7PZ 0.00000 0.02488 0.00000 0.00000 0.10170
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.26380
|
|
12 7PY 0.00000 0.09545
|
|
13 7PZ 0.00000 0.00000 0.09545
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00001
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00002
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00003
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00002
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96418 0.98209 0.98209 0.00000
|
|
2 2S 1.09437 0.54718 0.54718 0.00000
|
|
3 3S 0.26168 0.13084 0.13084 0.00000
|
|
4 4S 0.67975 0.33988 0.33988 0.00000
|
|
5 5PX 0.56144 0.28072 0.28072 0.00000
|
|
6 5PY 0.30029 0.30029 0.00000 0.30029
|
|
7 5PZ 0.30029 0.30029 0.00000 0.30029
|
|
8 6PX 0.89374 0.44687 0.44687 0.00000
|
|
9 6PY 0.47763 0.47763 0.00000 0.47763
|
|
10 6PZ 0.47763 0.47763 0.00000 0.47763
|
|
11 7PX 0.54479 0.27239 0.27239 0.00000
|
|
12 7PY 0.22203 0.22203 0.00000 0.22203
|
|
13 7PZ 0.22203 0.22203 0.00000 0.22203
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00001 0.00001 0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00002 0.00002 0.00000 0.00002
|
|
25 10F+1 0.00001 0.00001 0.00001 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00003 0.00003 0.00000 0.00003
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
30 10F-3 0.00005 0.00005 0.00000 0.00005
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 O 8.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 O 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 11.0784
|
|
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= -5.7659 YY= -4.5675 ZZ= -4.5675
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7989 YY= 0.3995 ZZ= 0.3995
|
|
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= -4.4322 YYYY= -2.9305 ZZZZ= -2.9305 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.2271 XXZZ= -1.2271 YYZZ= -0.9768
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.780746009743D+02 KE= 7.480863908755D+01
|
|
Symmetry AG KE= 6.464163452236D+01
|
|
Symmetry B1G KE= 2.484590412403D-37
|
|
Symmetry B2G KE= 2.484590412404D-37
|
|
Symmetry B3G KE= 4.056750647209D-54
|
|
Symmetry AU KE= 3.091703283850D-36
|
|
Symmetry B1U KE= 2.623872960541D+00
|
|
Symmetry B2U KE= 2.623872960541D+00
|
|
Symmetry B3U KE= 4.919258644113D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -20.703086 29.222454
|
|
2 (A1G)--O -1.402160 3.098364
|
|
3 O -0.698996 2.459629
|
|
4 O -0.698996 2.623873
|
|
5 O -0.604148 2.623873
|
|
6 V 0.698830 1.679389
|
|
7 V 0.698830 1.679389
|
|
8 V 0.744340 1.834686
|
|
9 (T2G)--V 0.887804 2.564825
|
|
10 (T2G)--V 1.612055 2.239822
|
|
11 (T2G)--V 1.612055 2.239822
|
|
12 (T2G)--V 1.658290 2.240062
|
|
13 (T2G)--V 1.658290 2.240062
|
|
14 (T2G)--V 1.671944 2.240310
|
|
15 V 3.937978 9.369778
|
|
16 V 3.937978 9.369778
|
|
17 V 4.014144 9.378432
|
|
18 V 5.410494 6.426000
|
|
19 V 5.410494 6.426000
|
|
20 V 5.457613 6.426000
|
|
21 (A2U)--V 5.457613 6.426000
|
|
22 V 5.485705 6.425642
|
|
23 V 5.485705 6.425642
|
|
24 V 5.494930 6.425934
|
|
25 (T2G)--V 6.517861 9.285026
|
|
26 (T2G)--V 6.517861 9.285026
|
|
27 (T2G)--V 6.586622 9.284786
|
|
28 (T2G)--V 6.586622 9.284786
|
|
29 (T2G)--V 6.608333 9.286443
|
|
30 (T2G)--V 7.486490 24.509688
|
|
Total kinetic energy from orbitals= 8.005638500864D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -4.051108 2.025554 2.025554
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -4.0511 293.135 104.598 97.779 1.0000 0.0000 0.0000
|
|
1 O(17) Bbb 2.0256 -146.568 -52.299 -48.890 0.0000 0.0000 1.0000
|
|
Bcc 2.0256 -146.568 -52.299 -48.890 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 12:56:01 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\O1(3)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\
|
|
0,3\O\\Version=ES64L-G09RevD.01\HF=-74.8056444\MP2=-74.9663199\MP3=-74
|
|
.9808928\PUHF=-74.8056444\PMP2-0=-74.9663199\MP4SDQ=-74.9817459\CCSD=-
|
|
74.9818654\CCSD(T)=-74.9849357\RMSD=1.777e-09\PG=OH [O(O1)]\\@
|
|
|
|
|
|
NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN.
|
|
|
|
--DICKENS
|
|
Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:56:01 2019.
|