988 lines
52 KiB
Plaintext
988 lines
52 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Si.inp
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Output=Si.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1708.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1709.
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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) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 11:20:03 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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Si
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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= 28
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AtmWgt= 27.9769284
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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= 14.0000000
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Leave Link 101 at Wed Mar 27 11:20:04 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 14 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Si(3)
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Framework group OH[O(Si)]
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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 14 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.7886000000D+05 0.2702091351D-03
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0.1182000000D+05 0.2095396936D-02
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0.2692000000D+04 0.1084122576D-01
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0.7634000000D+03 0.4363783127D-01
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0.2496000000D+03 0.1375247993D+00
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0.9028000000D+02 0.3163244534D+00
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0.3529000000D+02 0.4179629285D+00
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0.1451000000D+02 0.2098882371D+00
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0.4053000000D+01 0.1615411384D-01
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Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2692000000D+04 -0.6381459875D-04
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0.7634000000D+03 -0.2017358541D-03
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0.2496000000D+03 -0.3736158831D-02
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0.9028000000D+02 -0.1629459583D-01
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0.3529000000D+02 -0.8316291647D-01
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0.1451000000D+02 -0.4542923975D-01
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0.4053000000D+01 0.5166796286D+00
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0.1482000000D+01 0.5842349871D+00
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Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2692000000D+04 -0.2564766326D-05
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0.7634000000D+03 0.9059832756D-05
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0.9028000000D+02 0.5287894452D-03
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0.3529000000D+02 0.1972166806D-02
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0.1451000000D+02 0.4312525404D-02
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0.4053000000D+01 -0.6824649980D-01
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0.1482000000D+01 -0.3481863201D+00
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0.2517000000D+00 0.1169658641D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.9243000000D-01 0.1000000000D+01
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Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.3159000000D+03 0.3948866915D-02
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0.7442000000D+02 0.3004244620D-01
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0.2348000000D+02 0.1279721966D+00
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0.8488000000D+01 0.3227405721D+00
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0.3217000000D+01 0.4587505918D+00
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0.1229000000D+01 0.2686619932D+00
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Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.7442000000D+02 0.4294247736D-03
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0.2348000000D+02 -0.1915009785D-02
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0.8488000000D+01 0.1313176898D-02
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0.3217000000D+01 -0.3749655624D-01
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0.1229000000D+01 0.7285614267D-01
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0.2964000000D+00 0.9672092266D+00
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Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.8768000000D-01 0.1000000000D+01
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Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.2750000000D+00 0.1000000000D+01
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There are 7 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 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 6 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 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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18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
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8 alpha electrons 6 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 11:20:04 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= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3
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NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
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Leave Link 302 at Wed Mar 27 11:20:04 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 11:20:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 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= -288.437399609051
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
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(T2G) (T2G)
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Leave Link 401 at Wed Mar 27 11:20:05 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=876837.
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IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
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LenX= 33527168 LenY= 33526286
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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= 171 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= -288.840488363680
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DIIS: error= 4.06D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -288.840488363680 IErMin= 1 ErrMin= 4.06D-02
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ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.53D-02
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IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-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= 0.084 Goal= None Shift= 0.000
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GapD= 0.084 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
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Damping current iteration by 2.50D-01
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RMSDP=4.12D-03 MaxDP=2.42D-02 OVMax= 7.48D-03
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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= -288.841934400258 Delta-E= -0.001446036578 Rises=F Damp=T
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DIIS: error= 3.03D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -288.841934400258 IErMin= 2 ErrMin= 3.03D-02
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ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-03 BMatP= 1.53D-02
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IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01
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Coeff-Com: -0.281D+01 0.381D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.196D+01 0.296D+01
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Gap= 0.076 Goal= None Shift= 0.000
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RMSDP=2.55D-03 MaxDP=1.41D-02 DE=-1.45D-03 OVMax= 3.02D-05
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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= -288.846188067685 Delta-E= -0.004253667427 Rises=F Damp=F
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DIIS: error= 3.07D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -288.846188067685 IErMin= 3 ErrMin= 3.07D-03
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ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 8.44D-03
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IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02
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Coeff-Com: -0.116D+01 0.154D+01 0.623D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.112D+01 0.149D+01 0.634D+00
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Gap= 0.077 Goal= None Shift= 0.000
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RMSDP=8.02D-04 MaxDP=9.92D-03 DE=-4.25D-03 OVMax= 1.39D-04
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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= -288.846367670229 Delta-E= -0.000179602544 Rises=F Damp=F
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DIIS: error= 1.64D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -288.846367670229 IErMin= 4 ErrMin= 1.64D-03
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ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.33D-04
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IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02
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Coeff-Com: -0.254D+00 0.348D+00-0.687D+00 0.159D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.250D+00 0.342D+00-0.676D+00 0.158D+01
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Gap= 0.078 Goal= None Shift= 0.000
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RMSDP=6.93D-04 MaxDP=8.22D-03 DE=-1.80D-04 OVMax= 1.28D-05
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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= -288.846432206881 Delta-E= -0.000064536651 Rises=F Damp=F
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DIIS: error= 4.03D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -288.846432206881 IErMin= 5 ErrMin= 4.03D-04
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ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.47D-05
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IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03
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Coeff-Com: 0.597D-01-0.811D-01 0.905D-01-0.619D+00 0.155D+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: 0.595D-01-0.808D-01 0.901D-01-0.617D+00 0.155D+01
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Gap= 0.078 Goal= None Shift= 0.000
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RMSDP=2.96D-04 MaxDP=3.34D-03 DE=-6.45D-05 OVMax= 1.12D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.846436619303 Delta-E= -0.000004412422 Rises=F Damp=F
|
|
DIIS: error= 8.53D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -288.846436619303 IErMin= 6 ErrMin= 8.53D-05
|
|
ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.22D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01
|
|
Coeff: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01
|
|
Gap= 0.078 Goal= None Shift= 0.000
|
|
RMSDP=4.52D-05 MaxDP=5.40D-04 DE=-4.41D-06 OVMax= 1.90D-06
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.846436796349 Delta-E= -0.000000177047 Rises=F Damp=F
|
|
DIIS: error= 2.22D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -288.846436796349 IErMin= 7 ErrMin= 2.22D-06
|
|
ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 9.08D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.078 Goal= None Shift= 0.000
|
|
RMSDP=1.08D-06 MaxDP=1.30D-05 DE=-1.77D-07 OVMax= 1.98D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.846436796475 Delta-E= -0.000000000126 Rises=F Damp=F
|
|
DIIS: error= 2.61D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -288.846436796475 IErMin= 8 ErrMin= 2.61D-07
|
|
ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 6.58D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02
|
|
Coeff-Com: -0.175D-01 0.102D+01
|
|
Coeff: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02
|
|
Coeff: -0.175D-01 0.102D+01
|
|
Gap= 0.078 Goal= None Shift= 0.000
|
|
RMSDP=1.48D-07 MaxDP=1.76D-06 DE=-1.26D-10 OVMax= 3.22D-09
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.846436796477 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 6.97D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -288.846436796477 IErMin= 9 ErrMin= 6.97D-09
|
|
ErrMax= 6.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-16 BMatP= 8.59D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03
|
|
Coeff-Com: 0.251D-03-0.777D-01 0.108D+01
|
|
Coeff: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03
|
|
Coeff: 0.251D-03-0.777D-01 0.108D+01
|
|
Gap= 0.078 Goal= None Shift= 0.000
|
|
RMSDP=4.03D-09 MaxDP=4.76D-08 DE=-1.71D-12 OVMax= 2.28D-10
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -288.846436796 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.40D-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= 2.888459701522D+02 PE=-6.894227624747D+02 EE= 1.117303555260D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 11:20:05 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= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.21D-04
|
|
Largest core mixing into a valence orbital is 1.35D-04
|
|
Largest valence mixing into a core orbital is 2.61D-04
|
|
Largest core mixing into a valence orbital is 1.75D-04
|
|
Range of M.O.s used for correlation: 6 18
|
|
NBasis= 18 NAE= 8 NBE= 6 NFC= 5 NFV= 0
|
|
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
|
|
Singles contribution to E2= -0.2208130719D-02
|
|
Leave Link 801 at Wed Mar 27 11:20:06 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= 3 LenV= 33375041
|
|
LASXX= 326 LTotXX= 326 LenRXX= 326
|
|
LTotAB= 470 MaxLAS= 7410 LenRXY= 7410
|
|
NonZer= 8346 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 728632
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 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.
|
|
ModeAB= 2 MOrb= 1 LenV= 33375041
|
|
LASXX= 126 LTotXX= 126 LenRXX= 2470
|
|
LTotAB= 113 MaxLAS= 2470 LenRXY= 113
|
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 723479
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(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 = 0.4885363180D-02 E2= -0.7811643745D-02
|
|
alpha-beta T2 = 0.2596538478D-01 E2= -0.3827708939D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1016312473D+01
|
|
E2 = -0.4829686385D-01 EUMP2 = -0.28889473366033D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.28884643680D+03 E(PMP2)= -0.28889473366D+03
|
|
Leave Link 804 at Wed Mar 27 11:20:06 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 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=838500.
|
|
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= 171 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= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
MP4(R+Q)= 0.16033914D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1344481D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0470316636
|
|
E3= -0.14742085D-01 EROMP3= -0.28890947575D+03
|
|
E4(SDQ)= -0.37785811D-02 ROMP4(SDQ)= -0.28891325433D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.46995437E-01 E(Corr)= -288.89343223
|
|
NORM(A)= 0.10154178D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.2336575D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0482629847
|
|
DE(Corr)= -0.61366628E-01 E(CORR)= -288.90780342 Delta=-1.44D-02
|
|
NORM(A)= 0.10162538D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.1604602D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0767226906
|
|
DE(Corr)= -0.61721514E-01 E(CORR)= -288.90815831 Delta=-3.55D-04
|
|
NORM(A)= 0.10444495D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 5.7611009D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0693958226
|
|
DE(Corr)= -0.70046082E-01 E(CORR)= -288.91648288 Delta=-8.32D-03
|
|
NORM(A)= 0.10357608D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.1554868D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0671406985
|
|
DE(Corr)= -0.68033597E-01 E(CORR)= -288.91447039 Delta= 2.01D-03
|
|
NORM(A)= 0.10333383D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 2.3836546D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0675322984
|
|
DE(Corr)= -0.67417400E-01 E(CORR)= -288.91385420 Delta= 6.16D-04
|
|
NORM(A)= 0.10337563D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 7.2697846D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0675155100
|
|
DE(Corr)= -0.67524552E-01 E(CORR)= -288.91396135 Delta=-1.07D-04
|
|
NORM(A)= 0.10337388D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 4.2498824D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0675218373
|
|
DE(Corr)= -0.67520194E-01 E(CORR)= -288.91395699 Delta= 4.36D-06
|
|
NORM(A)= 0.10337460D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 3.0796527D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0675222535
|
|
DE(Corr)= -0.67522074E-01 E(CORR)= -288.91395887 Delta=-1.88D-06
|
|
NORM(A)= 0.10337464D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 7.8375078D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0675221477
|
|
DE(Corr)= -0.67522193E-01 E(CORR)= -288.91395899 Delta=-1.19D-07
|
|
NORM(A)= 0.10337463D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.7860722D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0675221658
|
|
DE(Corr)= -0.67522161E-01 E(CORR)= -288.91395896 Delta= 3.25D-08
|
|
NORM(A)= 0.10337463D+01
|
|
CI/CC converged in 11 iterations to DelEn= 3.25D-08 Conv= 1.00D-07 ErrA1= 1.79D-07 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 6 6 9 7 -0.106908D+00
|
|
Largest amplitude= 1.07D-01
|
|
Time for triples= 0.44 seconds.
|
|
T4(CCSD)= -0.10635458D-02
|
|
T5(CCSD)= -0.10009705D-04
|
|
CCSD(T)= -0.28891503251D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 11:20:12 2019, MaxMem= 33554432 cpu: 2.9
|
|
(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) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
|
Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
|
|
(T2G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754
|
|
Alpha occ. eigenvalues -- -0.61689 -0.29559 -0.29559
|
|
Alpha virt. eigenvalues -- -0.00574 0.37090 0.44769 0.44769 0.47591
|
|
Alpha virt. eigenvalues -- 0.49660 0.49660 0.51619 0.51619 0.52302
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754
|
|
1 1 Si 1S 1.00085 -0.26493 0.00000 0.00000 0.00000
|
|
2 2S -0.00318 1.03245 0.00000 0.00000 0.00000
|
|
3 3S 0.00054 0.02830 0.00000 0.00000 0.00000
|
|
4 4S -0.00028 -0.00988 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99466
|
|
6 5PY 0.00000 0.00000 0.00000 0.99466 0.00000
|
|
7 5PZ 0.00000 0.00000 0.99388 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01841
|
|
9 6PY 0.00000 0.00000 0.00000 0.01841 0.00000
|
|
10 6PZ 0.00000 0.00000 0.02126 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00236
|
|
12 7PY 0.00000 0.00000 0.00000 -0.00236 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.00354 0.00000 0.00000
|
|
14 8D 0 0.00001 0.00011 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
|
|
6 7 8 9 10
|
|
(A1G)--O O O V (T2G)--V
|
|
Eigenvalues -- -0.61689 -0.29559 -0.29559 -0.00574 0.37090
|
|
1 1 Si 1S 0.06780 0.00000 0.00000 0.00000 -0.08873
|
|
2 2S -0.27601 0.00000 0.00000 0.00000 -0.12441
|
|
3 3S 0.53263 0.00000 0.00000 0.00000 -1.85851
|
|
4 4S 0.53773 0.00000 0.00000 0.00000 1.89041
|
|
5 5PX 0.00000 0.00000 -0.21672 0.00000 0.00000
|
|
6 5PY 0.00000 -0.21672 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.17655 0.00000
|
|
8 6PX 0.00000 0.00000 0.52767 0.00000 0.00000
|
|
9 6PY 0.00000 0.52767 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.34933 0.00000
|
|
11 7PX 0.00000 0.00000 0.60030 0.00000 0.00000
|
|
12 7PY 0.00000 0.60030 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.75472 0.00000
|
|
14 8D 0 -0.00313 0.00000 0.00000 0.00000 -0.01347
|
|
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
|
|
11 12 13 14 15
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.44769 0.44769 0.47591 0.49660 0.49660
|
|
1 1 Si 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 -0.28440 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.28440 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.31341 0.00000 0.00000
|
|
8 6PX 1.25755 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.25755 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 1.31823 0.00000 0.00000
|
|
11 7PX -1.16221 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -1.16221 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.06840 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 1.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
|
16 17 18
|
|
(T2G)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.51619 0.51619 0.52302
|
|
1 1 Si 1S 0.00000 0.00000 -0.00096
|
|
2 2S 0.00000 0.00000 -0.00266
|
|
3 3S 0.00000 0.00000 -0.02337
|
|
4 4S 0.00000 0.00000 0.02714
|
|
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 0.99990
|
|
15 8D+1 1.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 1.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07649
|
|
2 2S -0.29543 1.14215
|
|
3 3S 0.02915 -0.11779 0.28449
|
|
4 4S 0.03880 -0.15862 0.28613 0.28926
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.03631
|
|
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 -0.09604
|
|
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 -0.13244
|
|
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 -0.00024 0.00098 -0.00166 -0.00168 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
|
|
6 7 8 9 10
|
|
6 5PY 1.03631
|
|
7 5PZ 0.00000 0.98779
|
|
8 6PX 0.00000 0.00000 0.27878
|
|
9 6PY -0.09604 0.00000 0.00000 0.27878
|
|
10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045
|
|
11 7PX 0.00000 0.00000 0.31672 0.00000 0.00000
|
|
12 7PY -0.13244 0.00000 0.00000 0.31672 0.00000
|
|
13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008
|
|
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
|
|
11 12 13 14 15
|
|
11 7PX 0.36036
|
|
12 7PY 0.00000 0.36036
|
|
13 7PZ 0.00000 0.00000 0.00001
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
|
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
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07649
|
|
2 2S -0.29543 1.14215
|
|
3 3S 0.02915 -0.11779 0.28449
|
|
4 4S 0.03880 -0.15862 0.28613 0.28926
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98934
|
|
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 0.01831
|
|
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 -0.00235
|
|
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 -0.00024 0.00098 -0.00166 -0.00168 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
|
|
6 7 8 9 10
|
|
6 5PY 0.98934
|
|
7 5PZ 0.00000 0.98779
|
|
8 6PX 0.00000 0.00000 0.00034
|
|
9 6PY 0.01831 0.00000 0.00000 0.00034
|
|
10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045
|
|
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
12 7PY -0.00235 0.00000 0.00000 -0.00004 0.00000
|
|
13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008
|
|
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
|
|
11 12 13 14 15
|
|
11 7PX 0.00001
|
|
12 7PY 0.00000 0.00001
|
|
13 7PZ 0.00000 0.00000 0.00001
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
|
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
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15297
|
|
2 2S -0.15402 2.28430
|
|
3 3S -0.00169 -0.04363 0.56899
|
|
4 4S 0.00278 -0.08419 0.48835 0.57851
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02565
|
|
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 -0.02281
|
|
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 -0.01086
|
|
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
|
|
6 7 8 9 10
|
|
6 5PY 2.02565
|
|
7 5PZ 0.00000 1.97558
|
|
8 6PX 0.00000 0.00000 0.27911
|
|
9 6PY -0.02281 0.00000 0.00000 0.27911
|
|
10 6PZ 0.00000 0.01241 0.00000 0.00000 0.00090
|
|
11 7PX 0.00000 0.00000 0.20111 0.00000 0.00000
|
|
12 7PY -0.01086 0.00000 0.00000 0.20111 0.00000
|
|
13 7PZ 0.00000 -0.00057 0.00000 0.00000 -0.00010
|
|
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
|
|
11 12 13 14 15
|
|
11 7PX 0.36037
|
|
12 7PY 0.00000 0.36037
|
|
13 7PZ 0.00000 0.00000 0.00003
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00002
|
|
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
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 2.00004 1.00002 1.00002 0.00000
|
|
2 2S 2.00247 1.00123 1.00123 0.00000
|
|
3 3S 1.01202 0.50601 0.50601 0.00000
|
|
4 4S 0.98545 0.49273 0.49273 0.00000
|
|
5 5PX 1.99197 0.99744 0.99453 0.00292
|
|
6 5PY 1.99197 0.99744 0.99453 0.00292
|
|
7 5PZ 1.98742 0.99371 0.99371 0.00000
|
|
8 6PX 0.45741 0.45173 0.00569 0.44604
|
|
9 6PY 0.45741 0.45173 0.00569 0.44604
|
|
10 6PZ 0.01321 0.00661 0.00661 0.00000
|
|
11 7PX 0.55062 0.55083 -0.00021 0.55104
|
|
12 7PY 0.55062 0.55083 -0.00021 0.55104
|
|
13 7PZ -0.00064 -0.00032 -0.00032 0.00000
|
|
14 8D 0 0.00002 0.00001 0.00001 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
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Si 14.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Si 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 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 Si 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 31.8062
|
|
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= -15.8465 YY= -15.8465 ZZ= -11.0874
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.5864 YY= -1.5864 ZZ= 3.1727
|
|
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= -34.0889 YYYY= -34.0889 ZZZZ= -16.9047 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -11.3630 XXZZ= -8.4989 YYZZ= -8.4989
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-6.894227627291D+02 KE= 2.888459701522D+02
|
|
Symmetry AG KE= 2.137801735718D+02
|
|
Symmetry B1G KE= 0.000000000000D+00
|
|
Symmetry B2G KE= 1.062646001917D-37
|
|
Symmetry B3G KE= 1.062646001919D-37
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 2.437117662991D+01
|
|
Symmetry B2U KE= 2.534730997526D+01
|
|
Symmetry B3U KE= 2.534730997526D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -68.814422 92.243217
|
|
2 (A1G)--O -6.159317 13.264174
|
|
3 (T1U)--O -4.265756 12.185588
|
|
4 (T1U)--O -4.265756 12.203188
|
|
5 (T1U)--O -4.257544 12.203188
|
|
6 (A1G)--O -0.616885 1.382696
|
|
7 O -0.295590 0.940934
|
|
8 O -0.295590 0.940934
|
|
9 V -0.005742 0.675704
|
|
10 (T2G)--V 0.370897 1.517525
|
|
11 V 0.447692 1.720443
|
|
12 V 0.447692 1.720443
|
|
13 V 0.475909 2.003272
|
|
14 (T2G)--V 0.496597 0.962500
|
|
15 (T2G)--V 0.496597 0.962500
|
|
16 (T2G)--V 0.516187 0.962500
|
|
17 (T2G)--V 0.516187 0.962500
|
|
18 (T2G)--V 0.523016 0.962493
|
|
Total kinetic energy from orbitals= 2.907278371655D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.813609 0.813609 -1.627219
|
|
--------------------------------------------------------
|
|
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 -1.6272 172.622 61.596 57.580 0.0000 0.0000 1.0000
|
|
1 Si(29) Bbb 0.8136 -86.311 -30.798 -28.790 0.0000 1.0000 0.0000
|
|
Bcc 0.8136 -86.311 -30.798 -28.790 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 11:20:12 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\CC-pVDZ\Si1(3)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\\Version=ES64L-G0
|
|
9RevD.01\HF=-288.8464368\MP2=-288.8947337\MP3=-288.9094757\PUHF=-288.8
|
|
464368\PMP2-0=-288.8947337\MP4SDQ=-288.9132543\CCSD=-288.913959\CCSD(T
|
|
)=-288.9150325\RMSD=4.026e-09\PG=OH [O(Si1)]\\@
|
|
|
|
|
|
THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS,
|
|
AND HAVE NOT LOVE,
|
|
I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL.
|
|
AND THOUGH I HAVE THE GIFT OF PROPHECY,
|
|
AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE.
|
|
AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS,
|
|
AND HAVE NOT LOVE, I AM NOTHING.
|
|
AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR,
|
|
AND THOUGH I GIVE MY BODY TO BE BURNED,
|
|
AND HAVE NOT LOVE IT PROFITETH ME NOTHING.
|
|
LOVE SUFFERETH LONG, AND IS KIND,
|
|
LOVE ENVIETH NOT,
|
|
LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP,
|
|
DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN,
|
|
IS NOT EASILY PROVOKED, THINKETH NO EVIL,
|
|
REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH,
|
|
BEARETH ALL THINGS, BELIEVETH ALL THINGS,
|
|
HOPETH ALL THINGS, ENDURETH ALL THINGS.
|
|
LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL,
|
|
WHETHER THERE BE TONGUES, THEY SHALL CEASE,
|
|
WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY.
|
|
FOR WE KNOW IN PART, AND WE PROPHESY IN PART.
|
|
BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART
|
|
SHALL BE DONE AWAY.
|
|
WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD,
|
|
I THOUGHT AS A CHILD.
|
|
BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS.
|
|
FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE.
|
|
NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN.
|
|
AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE.
|
|
BUT THE GREATEST OF THESE IS LOVE.
|
|
|
|
I CORINTHIANS 13
|
|
Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds.
|
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 11:20:13 2019.
|