1117 lines
60 KiB
Plaintext
1117 lines
60 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/42960/Gau-10125.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10126.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-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=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Apr 3 23:28:59 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 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 Apr 3 23:28:59 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 Apr 3 23:28:59 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: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 25 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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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3023000000D+00 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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0.7896000000D-01 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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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.2753000000D+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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0.6856000000D-01 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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0.1185000000D+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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0.3320000000D+00 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 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 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 0 symmetry adapted basis functions of AU symmetry.
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There are 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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23 basis functions, 43 primitive gaussians, 25 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 Apr 3 23:28:59 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= 23 RedAO= T EigKep= 2.78D-01 NBF= 8 2 2 2 0 3 3 3
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NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
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Leave Link 302 at Wed Apr 3 23:29:00 2019, MaxMem= 33554432 cpu: 0.3
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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 Apr 3 23:29:00 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -74.6017984169223
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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 (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
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(T2G) (EG)
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Leave Link 401 at Wed Apr 3 23:29:00 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=891095.
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IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
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LenX= 33519322 LenY= 33518256
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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= 276 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= -74.7780060205507
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DIIS: error= 5.16D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -74.7780060205507 IErMin= 1 ErrMin= 5.16D-02
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ErrMax= 5.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-02 BMatP= 3.01D-02
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IDIUse=3 WtCom= 4.84D-01 WtEn= 5.16D-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= 0.396 Goal= None Shift= 0.000
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GapD= 0.396 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=7.36D-03 MaxDP=8.30D-02 OVMax= 1.21D-01
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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= -74.7811754952635 Delta-E= -0.003169474713 Rises=F Damp=T
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DIIS: error= 2.40D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -74.7811754952635 IErMin= 2 ErrMin= 2.40D-02
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ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-03 BMatP= 3.01D-02
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IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01
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Coeff-Com: -0.715D-01 0.107D+01
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Coeff-En: 0.383D+00 0.617D+00
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Coeff: 0.376D-01 0.962D+00
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Gap= 0.366 Goal= None Shift= 0.000
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RMSDP=4.19D-03 MaxDP=5.19D-02 DE=-3.17D-03 OVMax= 1.22D-01
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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= -74.7843818177964 Delta-E= -0.003206322533 Rises=F Damp=F
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DIIS: error= 2.18D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -74.7843818177964 IErMin= 3 ErrMin= 2.18D-02
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ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-03 BMatP= 5.92D-03
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IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01
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Coeff-Com: -0.274D+00 0.604D+00 0.670D+00
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Coeff-En: 0.000D+00 0.362D+00 0.638D+00
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Coeff: -0.214D+00 0.551D+00 0.663D+00
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Gap= 0.369 Goal= None Shift= 0.000
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RMSDP=3.14D-03 MaxDP=3.95D-02 DE=-3.21D-03 OVMax= 5.03D-02
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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= -74.7903668327248 Delta-E= -0.005985014928 Rises=F Damp=F
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DIIS: error= 6.62D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -74.7903668327248 IErMin= 4 ErrMin= 6.62D-03
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ErrMax= 6.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 4.50D-03
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IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02
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Coeff-Com: -0.102D+00 0.223D+00 0.216D-01 0.858D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.953D-01 0.208D+00 0.201D-01 0.867D+00
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Gap= 0.366 Goal= None Shift= 0.000
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RMSDP=6.94D-04 MaxDP=8.33D-03 DE=-5.99D-03 OVMax= 1.14D-02
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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= -74.7908325066041 Delta-E= -0.000465673879 Rises=F Damp=F
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DIIS: error= 3.16D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -74.7908325066041 IErMin= 5 ErrMin= 3.16D-03
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ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-05 BMatP= 3.68D-04
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IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02
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Coeff-Com: -0.519D-01 0.951D-01 0.157D+00-0.967D+00 0.177D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.502D-01 0.921D-01 0.152D+00-0.936D+00 0.174D+01
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=2.97D-04 MaxDP=3.79D-03 DE=-4.66D-04 OVMax= 4.61D-03
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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= -74.7909320550943 Delta-E= -0.000099548490 Rises=F Damp=F
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DIIS: error= 1.38D-03 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -74.7909320550943 IErMin= 6 ErrMin= 1.38D-03
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ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 8.29D-05
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IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
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Coeff-Com: 0.415D-02-0.489D-02-0.387D-01-0.135D+00-0.357D-01 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.409D-02-0.482D-02-0.381D-01-0.133D+00-0.352D-01 0.121D+01
|
|
Gap= 0.366 Goal= None Shift= 0.000
|
|
RMSDP=2.94D-04 MaxDP=3.65D-03 DE=-9.95D-05 OVMax= 4.86D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.7909584088930 Delta-E= -0.000026353799 Rises=F Damp=F
|
|
DIIS: error= 1.06D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -74.7909584088930 IErMin= 7 ErrMin= 1.06D-04
|
|
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.64D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
|
|
Coeff-Com: 0.319D-03-0.994D-03 0.213D-02 0.831D-01-0.124D+00-0.766D-01
|
|
Coeff-Com: 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.318D-03-0.993D-03 0.213D-02 0.830D-01-0.124D+00-0.765D-01
|
|
Coeff: 0.112D+01
|
|
Gap= 0.366 Goal= None Shift= 0.000
|
|
RMSDP=2.50D-05 MaxDP=3.05D-04 DE=-2.64D-05 OVMax= 3.76D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.7909586262260 Delta-E= -0.000000217333 Rises=F Damp=F
|
|
DIIS: error= 8.49D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -74.7909586262260 IErMin= 8 ErrMin= 8.49D-06
|
|
ErrMax= 8.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 1.43D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.113D-03-0.255D-03 0.450D-03-0.410D-02 0.112D-01-0.167D-01
|
|
Coeff-Com: -0.742D-01 0.108D+01
|
|
Coeff: 0.113D-03-0.255D-03 0.450D-03-0.410D-02 0.112D-01-0.167D-01
|
|
Coeff: -0.742D-01 0.108D+01
|
|
Gap= 0.366 Goal= None Shift= 0.000
|
|
RMSDP=7.35D-07 MaxDP=7.29D-06 DE=-2.17D-07 OVMax= 1.06D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.7909586268591 Delta-E= -0.000000000633 Rises=F Damp=F
|
|
DIIS: error= 3.51D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -74.7909586268591 IErMin= 9 ErrMin= 3.51D-06
|
|
ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 6.74D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.223D-04-0.434D-04-0.685D-04 0.104D-02-0.193D-02 0.245D-02
|
|
Coeff-Com: 0.879D-02-0.116D+00 0.111D+01
|
|
Coeff: 0.223D-04-0.434D-04-0.685D-04 0.104D-02-0.193D-02 0.245D-02
|
|
Coeff: 0.879D-02-0.116D+00 0.111D+01
|
|
Gap= 0.366 Goal= None Shift= 0.000
|
|
RMSDP=5.33D-07 MaxDP=6.71D-06 DE=-6.33D-10 OVMax= 8.98D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.7909586270124 Delta-E= -0.000000000153 Rises=F Damp=F
|
|
DIIS: error= 6.29D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -74.7909586270124 IErMin=10 ErrMin= 6.29D-07
|
|
ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 1.03D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.127D-05-0.254D-05 0.814D-06-0.621D-04 0.112D-03-0.170D-04
|
|
Coeff-Com: -0.107D-02 0.139D-01-0.216D+00 0.120D+01
|
|
Coeff: 0.127D-05-0.254D-05 0.814D-06-0.621D-04 0.112D-03-0.170D-04
|
|
Coeff: -0.107D-02 0.139D-01-0.216D+00 0.120D+01
|
|
Gap= 0.366 Goal= None Shift= 0.000
|
|
RMSDP=1.13D-07 MaxDP=1.42D-06 DE=-1.53D-10 OVMax= 1.89D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.7909586270177 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 3.89D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -74.7909586270177 IErMin=11 ErrMin= 3.89D-08
|
|
ErrMax= 3.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.39D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.202D-06-0.379D-06-0.659D-06 0.387D-05-0.728D-05 0.181D-04
|
|
Coeff-Com: -0.758D-05-0.368D-03 0.877D-02-0.712D-01 0.106D+01
|
|
Coeff: 0.202D-06-0.379D-06-0.659D-06 0.387D-05-0.728D-05 0.181D-04
|
|
Coeff: -0.758D-05-0.368D-03 0.877D-02-0.712D-01 0.106D+01
|
|
Gap= 0.366 Goal= None Shift= 0.000
|
|
RMSDP=6.44D-09 MaxDP=8.08D-08 DE=-5.23D-12 OVMax= 1.07D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -74.7909586270 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.64D-08 -V/T= 2.0005
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.475135129517D+01 PE=-1.779303831754D+02 EE= 2.838807325322D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Apr 3 23:29:00 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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
|
|
ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 4.84D-05
|
|
Largest core mixing into a valence orbital is 1.28D-05
|
|
Largest valence mixing into a core orbital is 9.12D-05
|
|
Largest core mixing into a valence orbital is 5.56D-05
|
|
Range of M.O.s used for correlation: 2 23
|
|
NBasis= 23 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
|
NROrb= 22 NOA= 4 NOB= 2 NVA= 18 NVB= 20
|
|
Singles contribution to E2= -0.3824730614D-02
|
|
Leave Link 801 at Wed Apr 3 23:29:01 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= 4 LenV= 33380448
|
|
LASXX= 2304 LTotXX= 2304 LenRXX= 2304
|
|
LTotAB= 2842 MaxLAS= 28600 LenRXY= 28600
|
|
NonZer= 32032 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 751800
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 2 LenV= 33380448
|
|
LASXX= 1243 LTotXX= 1243 LenRXX= 14300
|
|
LTotAB= 1034 MaxLAS= 14300 LenRXY= 1034
|
|
NonZer= 16016 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 736230
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.5871484585D-02 E2= -0.2488058085D-01
|
|
alpha-beta T2 = 0.1991676472D-01 E2= -0.8351125692D-01
|
|
beta-beta T2 = 0.9090080025D-03 E2= -0.3554000048D-02
|
|
ANorm= 0.1014030272D+01
|
|
E2 = -0.1157705684D+00 EUMP2 = -0.74906729195452D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.74790958627D+02 E(PMP2)= -0.74906729195D+02
|
|
Leave Link 804 at Wed Apr 3 23:29:01 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803.
|
|
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= 276 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= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
MP4(R+Q)= 0.16104357D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.3059391D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1143482834
|
|
E3= -0.14666504D-01 EROMP3= -0.74921395700D+02
|
|
E4(SDQ)= -0.18653429D-02 ROMP4(SDQ)= -0.74923261043D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11432919 E(Corr)= -74.905287814
|
|
NORM(A)= 0.10136144D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 9.0379964D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1163409546
|
|
DE(Corr)= -0.12875133 E(CORR)= -74.919709961 Delta=-1.44D-02
|
|
NORM(A)= 0.10141290D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 8.1536591D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1190059561
|
|
DE(Corr)= -0.12913647 E(CORR)= -74.920095092 Delta=-3.85D-04
|
|
NORM(A)= 0.10149452D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.8495051D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1850705395
|
|
DE(Corr)= -0.12972813 E(CORR)= -74.920686760 Delta=-5.92D-04
|
|
NORM(A)= 0.10558696D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.6430040D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1352028316
|
|
DE(Corr)= -0.14357928 E(CORR)= -74.934537906 Delta=-1.39D-02
|
|
NORM(A)= 0.10212558D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.1621134D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1327281416
|
|
DE(Corr)= -0.13324734 E(CORR)= -74.924205963 Delta= 1.03D-02
|
|
NORM(A)= 0.10202396D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 7.6566835D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1327787157
|
|
DE(Corr)= -0.13276034 E(CORR)= -74.923718969 Delta= 4.87D-04
|
|
NORM(A)= 0.10202855D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.8063226D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1327740697
|
|
DE(Corr)= -0.13277846 E(CORR)= -74.923737089 Delta=-1.81D-05
|
|
NORM(A)= 0.10202833D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.4055392D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1327774580
|
|
DE(Corr)= -0.13277673 E(CORR)= -74.923735358 Delta= 1.73D-06
|
|
NORM(A)= 0.10202850D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.1099977D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1327776451
|
|
DE(Corr)= -0.13277750 E(CORR)= -74.923736129 Delta=-7.71D-07
|
|
NORM(A)= 0.10202852D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 4.3570564D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1327777034
|
|
DE(Corr)= -0.13277769 E(CORR)= -74.923736313 Delta=-1.84D-07
|
|
NORM(A)= 0.10202852D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.4732915D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1327776614
|
|
DE(Corr)= -0.13277768 E(CORR)= -74.923736306 Delta= 6.93D-09
|
|
NORM(A)= 0.10202852D+01
|
|
CI/CC converged in 12 iterations to DelEn= 6.93D-09 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.34D-02
|
|
Time for triples= 5.17 seconds.
|
|
T4(CCSD)= -0.19784840D-02
|
|
T5(CCSD)= 0.12099075D-03
|
|
CCSD(T)= -0.74925593799D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Apr 3 23:29:21 2019, MaxMem= 33554432 cpu: 8.9
|
|
(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 (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B)
|
|
(?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (T2G) (EG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -20.71801 -1.40904 -0.70288 -0.70288 -0.60651
|
|
Alpha virt. eigenvalues -- 0.18034 0.18400 0.18400 0.19699 0.91648
|
|
Alpha virt. eigenvalues -- 0.91648 0.94357 0.94357 0.95203 1.24571
|
|
Alpha virt. eigenvalues -- 1.24571 1.30709 1.71427 3.38901 3.38901
|
|
Alpha virt. eigenvalues -- 3.44999 3.44999 3.47062
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -20.71801 -1.40904 -0.70288 -0.70288 -0.60651
|
|
1 1 O 1S 0.99741 -0.22903 0.00000 0.00000 0.00000
|
|
2 2S 0.01432 0.51489 0.00000 0.00000 0.00000
|
|
3 3S -0.00422 0.55507 0.00000 0.00000 0.00000
|
|
4 4S 0.00114 0.01785 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.70571 0.00000
|
|
6 5PY 0.00000 0.00000 0.67017 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70571
|
|
8 6PX 0.00000 0.00000 0.00000 0.42835 0.00000
|
|
9 6PY 0.00000 0.00000 0.45212 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.42835
|
|
11 7PX 0.00000 0.00000 0.00000 0.02220 0.00000
|
|
12 7PY 0.00000 0.00000 0.05705 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.02220
|
|
14 8D 0 -0.00016 -0.00020 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 -0.00027 -0.00035 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00001 -0.00193 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 -0.00002 -0.00335 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.18034 0.18400 0.18400 0.19699 0.91648
|
|
1 1 O 1S 0.07594 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.07773 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.84649 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.42116 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.14821 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.17707 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.14821 0.00000 0.00000
|
|
8 6PX 0.00000 -0.34272 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.36389 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.34272 0.00000 0.00000
|
|
11 7PX 0.00000 1.14013 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 1.13910 0.00000
|
|
13 7PZ 0.00000 0.00000 1.14013 0.00000 0.00000
|
|
14 8D 0 -0.00215 0.00000 0.00000 0.00000 -0.02132
|
|
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 -0.00372 0.00000 0.00000 0.00000 0.01231
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00452 0.00000 0.00000 0.00000 0.87679
|
|
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 0.00782 0.00000 0.00000 0.00000 -0.50622
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V V V
|
|
Eigenvalues -- 0.91648 0.94357 0.94357 0.95203 1.24571
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00049 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.02775 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.04688 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.02386 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 -0.93953
|
|
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 1.32061
|
|
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 -0.50729
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.01252 0.00000
|
|
15 8D+1 -0.02461 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.02494 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.02169 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.02494 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.50624 0.00000
|
|
20 9D+1 1.01243 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 1.01259 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.87683 0.00000
|
|
23 9D-2 0.00000 0.00000 1.01259 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V (EG)--V (T2G)--V
|
|
Eigenvalues -- 1.24571 1.30709 1.71427 3.38901 3.38901
|
|
1 1 O 1S 0.00000 0.00000 0.04603 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.77493 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.26606 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.82552 0.00000 0.00000
|
|
5 5PX -0.93953 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.96032 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 1.32061 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.30695 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.50729 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.50687 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 -0.00331 1.00954 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.16571
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00574 -0.58286 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00692 -0.50085 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.57833
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.01198 0.28916 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
(T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 3.44999 3.44999 3.47062
|
|
1 1 O 1S 0.00000 0.00000 0.00072
|
|
2 2S 0.00000 0.00000 -0.01079
|
|
3 3S 0.00000 0.00000 0.01096
|
|
4 4S 0.00000 0.00000 0.00004
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.58284
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 1.16570 0.00000
|
|
17 8D+2 0.00000 0.00000 1.00950
|
|
18 8D-2 1.16570 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.28901
|
|
20 9D+1 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.57805 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.50058
|
|
23 9D-2 -0.57805 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04728
|
|
2 2S -0.10364 0.26531
|
|
3 3S -0.13134 0.28574 0.30812
|
|
4 4S -0.00295 0.00921 0.00990 0.00032
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.49802
|
|
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 0.30229
|
|
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 0.01566
|
|
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 -0.00011 -0.00011 -0.00011 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 -0.00019 -0.00018 -0.00019 -0.00001 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00043 -0.00100 -0.00107 -0.00003 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 0.00075 -0.00172 -0.00186 -0.00006 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.44913
|
|
7 5PZ 0.00000 0.49802
|
|
8 6PX 0.00000 0.00000 0.18348
|
|
9 6PY 0.30300 0.00000 0.00000 0.20441
|
|
10 6PZ 0.00000 0.30229 0.00000 0.00000 0.18348
|
|
11 7PX 0.00000 0.00000 0.00951 0.00000 0.00000
|
|
12 7PY 0.03823 0.00000 0.00000 0.02579 0.00000
|
|
13 7PZ 0.00000 0.01566 0.00000 0.00000 0.00951
|
|
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
|
|
11 12 13 14 15
|
|
11 7PX 0.00049
|
|
12 7PY 0.00000 0.00325
|
|
13 7PZ 0.00000 0.00000 0.00049
|
|
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
|
|
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 0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00001
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04728
|
|
2 2S -0.10364 0.26531
|
|
3 3S -0.13134 0.28574 0.30812
|
|
4 4S -0.00295 0.00921 0.00990 0.00032
|
|
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 -0.00011 -0.00011 -0.00011 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 -0.00019 -0.00018 -0.00019 -0.00001 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00043 -0.00100 -0.00107 -0.00003 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 0.00075 -0.00172 -0.00186 -0.00006 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.44913
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.30300 0.00000 0.00000 0.20441
|
|
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 0.03823 0.00000 0.00000 0.02579 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
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00325
|
|
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
|
|
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 0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00001
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.09455
|
|
2 2S -0.04667 0.53063
|
|
3 3S -0.04828 0.45273 0.61624
|
|
4 4S -0.00041 0.00714 0.01445 0.00064
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.49802
|
|
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 0.15153
|
|
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 0.00205
|
|
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
|
|
6 7 8 9 10
|
|
6 5PY 0.89826
|
|
7 5PZ 0.00000 0.49802
|
|
8 6PX 0.00000 0.00000 0.18348
|
|
9 6PY 0.30377 0.00000 0.00000 0.40882
|
|
10 6PZ 0.00000 0.15153 0.00000 0.00000 0.18348
|
|
11 7PX 0.00000 0.00000 0.00543 0.00000 0.00000
|
|
12 7PY 0.01000 0.00000 0.00000 0.02944 0.00000
|
|
13 7PZ 0.00000 0.00205 0.00000 0.00000 0.00543
|
|
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
|
|
11 12 13 14 15
|
|
11 7PX 0.00049
|
|
12 7PY 0.00000 0.00651
|
|
13 7PZ 0.00000 0.00000 0.00049
|
|
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
|
|
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 0.00001
|
|
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
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00002
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99918 0.99959 0.99959 0.00000
|
|
2 2S 0.94383 0.47191 0.47191 0.00000
|
|
3 3S 1.03514 0.51757 0.51757 0.00000
|
|
4 4S 0.02182 0.01091 0.01091 0.00000
|
|
5 5PX 0.65160 0.65160 0.00000 0.65160
|
|
6 5PY 1.21202 0.60601 0.60601 0.00000
|
|
7 5PZ 0.65160 0.65160 0.00000 0.65160
|
|
8 6PX 0.34044 0.34044 0.00000 0.34044
|
|
9 6PY 0.74203 0.37102 0.37102 0.00000
|
|
10 6PZ 0.34044 0.34044 0.00000 0.34044
|
|
11 7PX 0.00797 0.00797 0.00000 0.00797
|
|
12 7PY 0.04595 0.02297 0.02297 0.00000
|
|
13 7PZ 0.00797 0.00797 0.00000 0.00797
|
|
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 0.00001 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 0.00002 0.00001 0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
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>= 11.2971
|
|
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= -4.6302 YY= -5.9346 ZZ= -4.6302
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4348 YY= -0.8696 ZZ= 0.4348
|
|
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= -3.0932 YYYY= -5.0322 ZZZZ= -3.0932 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.3542 XXZZ= -1.0311 YYZZ= -1.3542
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.779303829671D+02 KE= 7.475135129517D+01
|
|
Symmetry AG KE= 6.464098774516D+01
|
|
Symmetry B1G KE= 2.405641894161D-37
|
|
Symmetry B2G KE=-5.953382669400D-54
|
|
Symmetry B3G KE= 2.405641894161D-37
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 2.621979829140D+00
|
|
Symmetry B2U KE= 4.866403891725D+00
|
|
Symmetry B3U KE= 2.621979829140D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -20.718007 29.223726
|
|
2 (A1G)--O -1.409039 3.096768
|
|
3 O -0.702882 2.433202
|
|
4 O -0.702882 2.621980
|
|
5 O -0.606512 2.621980
|
|
6 V 0.180338 0.483536
|
|
7 V 0.184001 0.318655
|
|
8 V 0.184001 0.318655
|
|
9 V 0.196995 0.374160
|
|
10 V 0.916482 1.147063
|
|
11 (T2G)--V 0.916482 1.147063
|
|
12 (T2G)--V 0.943570 1.146889
|
|
13 (T2G)--V 0.943570 1.146889
|
|
14 V 0.952033 1.147239
|
|
15 V 1.245712 3.507266
|
|
16 V 1.245712 3.507266
|
|
17 V 1.307093 3.640539
|
|
18 V 1.714274 4.206432
|
|
19 (EG)--V 3.389006 4.765919
|
|
20 (T2G)--V 3.389006 4.765919
|
|
21 (T2G)--V 3.449995 4.766092
|
|
22 (T2G)--V 3.449995 4.766092
|
|
23 (EG)--V 3.470621 4.766072
|
|
Total kinetic energy from orbitals= 7.999531095345D+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 1.965189 -3.930379 1.965189
|
|
--------------------------------------------------------
|
|
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 -3.9304 284.399 101.481 94.865 0.0000 1.0000 0.0000
|
|
1 O(17) Bbb 1.9652 -142.200 -50.740 -47.433 0.0000 0.0000 1.0000
|
|
Bcc 1.9652 -142.200 -50.740 -47.433 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Apr 3 23:29:22 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O1(3)\LOOS\03-Apr-20
|
|
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES
|
|
64L-G09RevD.01\HF=-74.7909586\MP2=-74.9067292\MP3=-74.9213957\PUHF=-74
|
|
.7909586\PMP2-0=-74.9067292\MP4SDQ=-74.923261\CCSD=-74.9237363\CCSD(T)
|
|
=-74.9255938\RMSD=6.437e-09\PG=OH [O(O1)]\\@
|
|
|
|
|
|
BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED.
|
|
WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE,
|
|
IT MEANS JUST WHAT I CHOOSE IT TO MEAN....
|
|
NEITHER MORE NOR LESS....
|
|
THE QUESTION IS, SAID ALICE,
|
|
WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS...
|
|
THE QUESTION IS, SAID HUMPTY DUMPTY,
|
|
WHICH IS TO BE MASTER....
|
|
THAT IS ALL.....
|
|
|
|
ALICE THROUGH THE LOOKING GLASS
|
|
Job cpu time: 0 days 0 hours 0 minutes 11.2 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Apr 3 23:29:22 2019.
|