906 lines
48 KiB
Plaintext
906 lines
48 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35597.inp" -scrdir="/mnt/beegfs/tmpdir/44024/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35598.
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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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9-Apr-2019
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******************************************
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---------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN 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=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Apr 9 11:12:32 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Be
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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= 9
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AtmWgt= 9.0121825
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 5.2880000
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NMagM= -1.1779000
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AtZNuc= 4.0000000
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Leave Link 101 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0
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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 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Be
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Framework group OH[O(Be)]
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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 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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General basis read from cards: (5D, 7F)
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Centers: 1
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S 8 1.00
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Exponent= 2.9400000000D+03 Coefficients= 6.8000000000D-04
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Exponent= 4.4120000000D+02 Coefficients= 5.2360000000D-03
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Exponent= 1.0050000000D+02 Coefficients= 2.6606000000D-02
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Exponent= 2.8430000000D+01 Coefficients= 9.9993000000D-02
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Exponent= 9.1690000000D+00 Coefficients= 2.6970200000D-01
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Exponent= 3.1960000000D+00 Coefficients= 4.5146900000D-01
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Exponent= 1.1590000000D+00 Coefficients= 2.9507400000D-01
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Exponent= 1.8110000000D-01 Coefficients= 1.2587000000D-02
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S 8 1.00
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Exponent= 2.9400000000D+03 Coefficients= -1.2300000000D-04
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Exponent= 4.4120000000D+02 Coefficients= -9.6600000000D-04
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Exponent= 1.0050000000D+02 Coefficients= -4.8310000000D-03
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Exponent= 2.8430000000D+01 Coefficients= -1.9314000000D-02
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Exponent= 9.1690000000D+00 Coefficients= -5.3280000000D-02
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Exponent= 3.1960000000D+00 Coefficients= -1.2072300000D-01
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Exponent= 1.1590000000D+00 Coefficients= -1.3343500000D-01
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Exponent= 1.8110000000D-01 Coefficients= 5.3076700000D-01
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S 1 1.00
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Exponent= 5.8900000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 3.6190000000D+00 Coefficients= 2.9111000000D-02
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Exponent= 7.1100000000D-01 Coefficients= 1.6936500000D-01
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Exponent= 1.9510000000D-01 Coefficients= 5.1345800000D-01
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P 1 1.00
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Exponent= 6.0180000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 6.1630000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00
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****
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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 24 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.2940000000D+04 0.6808458737D-03
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0.4412000000D+03 0.5242960077D-02
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0.1005000000D+03 0.2663953212D-01
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0.2843000000D+02 0.1001463950D+00
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0.9169000000D+01 0.2701437812D+00
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0.3196000000D+01 0.4529540905D+00
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0.1159000000D+01 0.2973339273D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2940000000D+04 0.5041655189D-05
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0.1005000000D+03 0.1593778144D-03
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0.2843000000D+02 -0.1778962862D-02
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0.9169000000D+01 -0.7234511580D-02
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0.3196000000D+01 -0.7688272080D-01
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0.1159000000D+01 -0.1622588292D+00
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0.1811000000D+00 0.1094969306D+01
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.5890000000D-01 0.1000000000D+01
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Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1860000000D+01 0.1000000000D+01
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Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.3619000000D+01 0.4556067900D-01
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0.7110000000D+00 0.2650676513D+00
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0.1951000000D+00 0.8035964108D+00
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Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.6018000000D-01 0.1000000000D+01
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Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.6163000000D+01 0.1000000000D+01
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Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.2380000000D+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, 37 primitive gaussians, 19 cartesian basis functions
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2 alpha electrons 2 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 Tue Apr 9 11:12:33 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= 1.96D-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 Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+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= -14.5133327833806
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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)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
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(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=865729.
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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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E= -14.5684543624696
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DIIS: error= 5.10D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.5684543624696 IErMin= 1 ErrMin= 5.10D-02
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ErrMax= 5.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02
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IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-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= 0.379 Goal= None Shift= 0.000
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GapD= 0.379 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=4.14D-03 MaxDP=4.26D-02 OVMax= 1.24D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -14.5703392362616 Delta-E= -0.001884873792 Rises=F Damp=T
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DIIS: error= 2.67D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.5703392362616 IErMin= 2 ErrMin= 2.67D-02
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ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-03 BMatP= 1.63D-02
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IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
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Coeff-Com: -0.109D+01 0.209D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.800D+00 0.180D+01
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=2.35D-03 MaxDP=2.26D-02 DE=-1.88D-03 OVMax= 1.87D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -14.5723373468551 Delta-E= -0.001998110593 Rises=F Damp=F
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DIIS: error= 3.37D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -14.5723373468551 IErMin= 3 ErrMin= 3.37D-04
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ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-07 BMatP= 4.45D-03
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IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03
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Coeff-Com: 0.273D+00-0.538D+00 0.127D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.272D+00-0.536D+00 0.126D+01
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=1.16D-04 MaxDP=1.44D-03 DE=-2.00D-03 OVMax= 7.51D-04
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Cycle 4 Pass 1 IDiag 1:
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E= -14.5723381970712 Delta-E= -0.000000850216 Rises=F Damp=F
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DIIS: error= 1.53D-05 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -14.5723381970712 IErMin= 4 ErrMin= 1.53D-05
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ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 9.14D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.599D-01 0.119D+00-0.316D+00 0.126D+01
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Coeff: -0.599D-01 0.119D+00-0.316D+00 0.126D+01
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=1.34D-05 MaxDP=1.79D-04 DE=-8.50D-07 OVMax= 9.47D-05
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Cycle 5 Pass 1 IDiag 1:
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E= -14.5723382052565 Delta-E= -0.000000008185 Rises=F Damp=F
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DIIS: error= 3.08D-07 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -14.5723382052565 IErMin= 5 ErrMin= 3.08D-07
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ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.86D-09
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01
|
|
Coeff: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01
|
|
Gap= 0.367 Goal= None Shift= 0.000
|
|
RMSDP=2.33D-07 MaxDP=3.11D-06 DE=-8.19D-09 OVMax= 1.64D-06
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -14.5723382052589 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 4.06D-09 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -14.5723382052589 IErMin= 6 ErrMin= 4.06D-09
|
|
ErrMax= 4.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-16 BMatP= 6.22D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01
|
|
Coeff: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01
|
|
Gap= 0.367 Goal= None Shift= 0.000
|
|
RMSDP=5.33D-10 MaxDP=4.61D-09 DE=-2.43D-12 OVMax= 2.33D-09
|
|
|
|
SCF Done: E(ROHF) = -14.5723382053 A.U. after 6 cycles
|
|
NFock= 6 Conv=0.53D-09 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.457172996179D+01 PE=-3.363318202999D+01 EE= 4.489113862939D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 18
|
|
NBasis= 18 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 18 NOA= 2 NOB= 2 NVA= 16 NVB= 16
|
|
Singles contribution to E2= -0.3331320325D-23
|
|
Leave Link 801 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 2 LenV= 33384051
|
|
LASXX= 736 LTotXX= 736 LenRXX= 736
|
|
LTotAB= 990 MaxLAS= 6840 LenRXY= 6840
|
|
NonZer= 7704 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 728472
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 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.
|
|
ModeAB= 2 MOrb= 2 LenV= 33384051
|
|
LASXX= 736 LTotXX= 736 LenRXX= 736
|
|
LTotAB= 749 MaxLAS= 6840 LenRXY= 6840
|
|
NonZer= 7704 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 728472
|
|
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 = 0.2236442780D-04 E2= -0.3061056614D-03
|
|
alpha-beta T2 = 0.2871818547D-01 E2= -0.5695710753D-01
|
|
beta-beta T2 = 0.2236442780D-04 E2= -0.3061056614D-03
|
|
ANorm= 0.1014279505D+01
|
|
E2 = -0.5756931885D-01 EUMP2 = -0.14629907524110D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14572338205D+02 E(PMP2)= -0.14629907524D+02
|
|
Leave Link 804 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 4 NAA= 1 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
MP4(R+Q)= 0.13942047D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.9157849D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0567494448
|
|
E3= -0.13110328D-01 EROMP3= -0.14643017852D+02
|
|
E4(SDQ)= -0.46866178D-02 ROMP4(SDQ)= -0.14647704470D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.56737600E-01 E(Corr)= -14.629075805
|
|
NORM(A)= 0.10134061D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 8.4367515D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0578411777
|
|
DE(Corr)= -0.69544421E-01 E(CORR)= -14.641882627 Delta=-1.28D-02
|
|
NORM(A)= 0.10143761D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 8.0875678D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0506919761
|
|
DE(Corr)= -0.69948172E-01 E(CORR)= -14.642286377 Delta=-4.04D-04
|
|
NORM(A)= 0.10081208D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.0608859D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0751789606
|
|
DE(Corr)= -0.66706978E-01 E(CORR)= -14.639045183 Delta= 3.24D-03
|
|
NORM(A)= 0.10417494D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.5280931D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0815142836
|
|
DE(Corr)= -0.77627994E-01 E(CORR)= -14.649966199 Delta=-1.09D-02
|
|
NORM(A)= 0.10551481D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 9.2055529D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0790826548
|
|
DE(Corr)= -0.80192751E-01 E(CORR)= -14.652530956 Delta=-2.56D-03
|
|
NORM(A)= 0.10494295D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 7.4879546D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0792227025
|
|
DE(Corr)= -0.79162938E-01 E(CORR)= -14.651501144 Delta= 1.03D-03
|
|
NORM(A)= 0.10498116D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 8.9467776D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0792420938
|
|
DE(Corr)= -0.79232159E-01 E(CORR)= -14.651570364 Delta=-6.92D-05
|
|
NORM(A)= 0.10498648D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.7882824D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0792415432
|
|
DE(Corr)= -0.79241741E-01 E(CORR)= -14.651579946 Delta=-9.58D-06
|
|
NORM(A)= 0.10498632D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.4200195D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0792413562
|
|
DE(Corr)= -0.79241461E-01 E(CORR)= -14.651579666 Delta= 2.80D-07
|
|
NORM(A)= 0.10498627D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 2.7702914D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0792413765
|
|
DE(Corr)= -0.79241368E-01 E(CORR)= -14.651579573 Delta= 9.30D-08
|
|
NORM(A)= 0.10498627D+01
|
|
CI/CC converged in 11 iterations to DelEn= 9.30D-08 Conv= 1.00D-07 ErrA1= 2.77D-07 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 2 2 5 5 -0.147345D+00
|
|
ABAB 2 2 3 3 -0.147345D+00
|
|
ABAB 2 2 4 4 -0.147345D+00
|
|
Largest amplitude= 1.47D-01
|
|
Time for triples= 0.98 seconds.
|
|
T4(CCSD)= -0.24704038D-03
|
|
T5(CCSD)= 0.63970803D-05
|
|
CCSD(T)= -0.14651820216D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 2.7
|
|
(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)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
|
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -4.73254 -0.30907
|
|
Alpha virt. eigenvalues -- 0.05814 0.05814 0.05814 0.27311 0.34964
|
|
Alpha virt. eigenvalues -- 0.34964 0.34964 0.65072 0.65072 0.65072
|
|
Alpha virt. eigenvalues -- 0.65072 0.65072 8.16530 10.01300 10.01300
|
|
Alpha virt. eigenvalues -- 10.01300
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- -4.73254 -0.30907 0.05814 0.05814 0.05814
|
|
1 1 Be 1S 0.99874 -0.18377 0.00000 0.00000 0.00000
|
|
2 2S 0.01150 0.48450 0.00000 0.00000 0.00000
|
|
3 3S -0.00375 0.58038 0.00000 0.00000 0.00000
|
|
4 4S -0.00008 -0.00052 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.29813
|
|
6 5PY 0.00000 0.00000 0.00000 0.29813 0.00000
|
|
7 5PZ 0.00000 0.00000 0.29813 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.79426
|
|
9 6PY 0.00000 0.00000 0.00000 0.79426 0.00000
|
|
10 6PZ 0.00000 0.00000 0.79426 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297
|
|
12 7PY 0.00000 0.00000 0.00000 0.00297 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00297 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
|
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
|
Eigenvalues -- 0.27311 0.34964 0.34964 0.34964 0.65072
|
|
1 1 Be 1S -0.15333 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 1.64790 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.62850 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.15604 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 1.20482 0.00000
|
|
6 5PY 0.00000 0.00000 1.20482 0.00000 0.00000
|
|
7 5PZ 0.00000 1.20482 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.95294 0.00000
|
|
9 6PY 0.00000 0.00000 -0.95294 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.95294 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.00721 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00721 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.00721 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.99314
|
|
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 0.11697
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V
|
|
Eigenvalues -- 0.65072 0.65072 0.65072 0.65072 8.16530
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -2.49558
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.44188
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.23855
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.73035
|
|
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 -0.11697 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
17 8D+2 0.99314 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
16 17 18
|
|
(T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- 10.01300 10.01300 10.01300
|
|
1 1 Be 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.25079 0.00000
|
|
6 5PY -0.25079 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.25079
|
|
8 6PX 0.00000 0.12637 0.00000
|
|
9 6PY 0.12637 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.12637
|
|
11 7PX 0.00000 1.02162 0.00000
|
|
12 7PY 1.02162 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 1.02162
|
|
14 8D 0 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 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 Be 1S 1.03126
|
|
2 2S -0.07755 0.23488
|
|
3 3S -0.11040 0.28115 0.33685
|
|
4 4S 0.00002 -0.00025 -0.00030 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 0.00000
|
|
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 0.00000 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 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 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 0.00000 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 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 Be 1S 1.03126
|
|
2 2S -0.07755 0.23488
|
|
3 3S -0.11040 0.28115 0.33685
|
|
4 4S 0.00002 -0.00025 -0.00030 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 0.00000
|
|
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 0.00000 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 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 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 0.00000 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 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 Be 1S 2.06251
|
|
2 2S -0.02584 0.46975
|
|
3 3S -0.03668 0.45974 0.67371
|
|
4 4S 0.00004 -0.00012 -0.00012 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 0.00000
|
|
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 0.00000 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 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 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 0.00000 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 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 Be 1S 2.00003 1.00002 1.00002 0.00000
|
|
2 2S 0.90354 0.45177 0.45177 0.00000
|
|
3 3S 1.09664 0.54832 0.54832 0.00000
|
|
4 4S -0.00021 -0.00010 -0.00010 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 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
|
|
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 Be 4.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Be 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Be 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Be 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 17.2325
|
|
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= -7.7261 YY= -7.7261 ZZ= -7.7261
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -19.7285 YYYY= -19.7285 ZZZZ= -19.7285 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.5762 XXZZ= -6.5762 YYZZ= -6.5762
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-3.363318202590D+01 KE= 1.457172996179D+01
|
|
Symmetry AG KE= 1.457172996179D+01
|
|
Symmetry B1G KE= 2.473604662306D-62
|
|
Symmetry B2G KE= 2.993579240887D-62
|
|
Symmetry B3G KE= 2.529236900958D-62
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 0.000000000000D+00
|
|
Symmetry B2U KE= 0.000000000000D+00
|
|
Symmetry B3U KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -4.732543 6.785938
|
|
2 (A1G)--O -0.309069 0.499927
|
|
3 (T1U)--V 0.058140 0.224417
|
|
4 (T1U)--V 0.058140 0.224417
|
|
5 (T1U)--V 0.058140 0.224417
|
|
6 (A1G)--V 0.273111 0.767741
|
|
7 (T1U)--V 0.349640 0.823418
|
|
8 (T1U)--V 0.349640 0.823418
|
|
9 (T1U)--V 0.349640 0.823418
|
|
10 (EG)--V 0.650723 0.833000
|
|
11 (EG)--V 0.650723 0.833000
|
|
12 (T2G)--V 0.650723 0.833000
|
|
13 (T2G)--V 0.650723 0.833000
|
|
14 (T2G)--V 0.650723 0.833000
|
|
15 (A1G)--V 8.165302 20.258641
|
|
16 (T1U)--V 10.013004 15.723414
|
|
17 (T1U)--V 10.013004 15.723414
|
|
18 (T1U)--V 10.013004 15.723414
|
|
Total kinetic energy from orbitals= 1.457172996179D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Be(9) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p
|
|
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve
|
|
rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723382\MP2=-14.6299075\MP3=
|
|
-14.6430179\PUHF=-14.5723382\PMP2-0=-14.6299075\MP4SDQ=-14.6477045\CCS
|
|
D=-14.6515796\CCSD(T)=-14.6518202\RMSD=5.326e-10\PG=OH [O(Be1)]\\@
|
|
|
|
|
|
A people that values its privileges above its principles soon loses both.
|
|
-- Dwight D. Eisenhower
|
|
Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:12:47 2019.
|