1157 lines
62 KiB
Plaintext
1157 lines
62 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=BeH.inp
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Output=BeH.out
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AtFile(1): Be.gbs
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AtFile(1): H.gbs
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8799.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8800.
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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 11:26:37 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 = 2
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Be
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H 1 RBEH
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Variables:
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RBEH 1.34381
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 9 1
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AtmWgt= 9.0121825 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 5.2880000 0.0000000
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NMagM= -1.1779000 2.7928460
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AtZNuc= 4.0000000 1.0000000
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Leave Link 101 at Tue Apr 9 11:26:37 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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2 1 0 0.000000 0.000000 1.343807
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---------------------------------------------------------------------
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Stoichiometry BeH(2)
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Framework group C*V[C*(HBe)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 0.268761
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2 1 0 0.000000 0.000000 -1.075046
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
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Leave Link 202 at Tue Apr 9 11:26:37 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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Centers: 2
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S 3 1.00
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Exponent= 1.3010000000D+01 Coefficients= 1.9685000000D-02
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Exponent= 1.9620000000D+00 Coefficients= 1.3797700000D-01
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Exponent= 4.4460000000D-01 Coefficients= 4.7814800000D-01
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S 1 1.00
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Exponent= 1.2200000000D-01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 7.2700000000D-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 29 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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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0.2380000000D+00 0.1000000000D+01
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Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.031542263251
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.031542263251
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.031542263251
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0.7270000000D+00 0.1000000000D+01
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There are 13 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 12 symmetry adapted basis functions of A1 symmetry.
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There are 1 symmetry adapted basis functions of A2 symmetry.
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There are 5 symmetry adapted basis functions of B1 symmetry.
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There are 5 symmetry adapted basis functions of B2 symmetry.
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23 basis functions, 44 primitive gaussians, 24 cartesian basis functions
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3 alpha electrons 2 beta electrons
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nuclear repulsion energy 1.5751579762 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= 2 NActive= 2 NUniq= 2 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 11:26:37 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 23 RedAO= T EigKep= 7.36D-02 NBF= 12 1 5 5
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NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5
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Leave Link 302 at Tue Apr 9 11:26:37 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 11:26:37 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= -15.1086052707257
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG)
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Tue Apr 9 11:26:38 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=890660.
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IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451
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LenX= 33510451 LenY= 33509434
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -15.1340033602511
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DIIS: error= 4.04D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -15.1340033602511 IErMin= 1 ErrMin= 4.04D-02
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ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 2.44D-02
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IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-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= 0.160 Goal= None Shift= 0.000
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GapD= 0.160 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=9.63D-03 MaxDP=1.63D-01 OVMax= 1.23D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -15.1406863186508 Delta-E= -0.006682958400 Rises=F Damp=T
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DIIS: error= 2.05D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -15.1406863186508 IErMin= 2 ErrMin= 2.05D-02
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ErrMax= 2.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 2.44D-02
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IDIUse=3 WtCom= 7.95D-01 WtEn= 2.05D-01
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Coeff-Com: -0.907D+00 0.191D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.721D+00 0.172D+01
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Gap= 0.131 Goal= None Shift= 0.000
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RMSDP=5.39D-03 MaxDP=6.91D-02 DE=-6.68D-03 OVMax= 7.67D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -15.1477302364917 Delta-E= -0.007043917841 Rises=F Damp=F
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DIIS: error= 7.39D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -15.1477302364917 IErMin= 3 ErrMin= 7.39D-03
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ErrMax= 7.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-04 BMatP= 6.07D-03
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IDIUse=3 WtCom= 9.26D-01 WtEn= 7.39D-02
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Coeff-Com: -0.486D+00 0.923D+00 0.564D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.451D+00 0.855D+00 0.596D+00
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Gap= 0.134 Goal= None Shift= 0.000
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RMSDP=4.82D-03 MaxDP=8.74D-02 DE=-7.04D-03 OVMax= 4.32D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -15.1492192812562 Delta-E= -0.001489044765 Rises=F Damp=F
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DIIS: error= 4.00D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -15.1492192812562 IErMin= 4 ErrMin= 4.00D-03
|
|
ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 6.07D-04
|
|
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02
|
|
Coeff-Com: -0.235D+00 0.452D+00-0.136D+00 0.919D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.226D+00 0.434D+00-0.130D+00 0.922D+00
|
|
Gap= 0.134 Goal= None Shift= 0.000
|
|
RMSDP=1.47D-03 MaxDP=2.64D-02 DE=-1.49D-03 OVMax= 1.61D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -15.1494956569233 Delta-E= -0.000276375667 Rises=F Damp=F
|
|
DIIS: error= 2.13D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -15.1494956569233 IErMin= 5 ErrMin= 2.13D-03
|
|
ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 1.30D-04
|
|
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02
|
|
Coeff-Com: 0.155D-01-0.285D-01 0.359D-02-0.122D+01 0.223D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.152D-01-0.279D-01 0.351D-02-0.119D+01 0.220D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=1.74D-03 MaxDP=3.02D-02 DE=-2.76D-04 OVMax= 1.93D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -15.1496017363640 Delta-E= -0.000106079441 Rises=F Damp=F
|
|
DIIS: error= 1.31D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -15.1496017363640 IErMin= 6 ErrMin= 1.31D-04
|
|
ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.62D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
|
|
Coeff-Com: 0.227D-02-0.477D-02 0.124D-01 0.336D-02 0.379D-02 0.983D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.227D-02-0.476D-02 0.124D-01 0.336D-02 0.379D-02 0.983D+00
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=1.20D-04 MaxDP=2.00D-03 DE=-1.06D-04 OVMax= 1.20D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -15.1496023149101 Delta-E= -0.000000578546 Rises=F Damp=F
|
|
DIIS: error= 1.70D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -15.1496023149101 IErMin= 7 ErrMin= 1.70D-05
|
|
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.85D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.177D-03-0.256D-03-0.448D-02 0.375D-01-0.584D-01-0.198D+00
|
|
Coeff-Com: 0.122D+01
|
|
Coeff: 0.177D-03-0.256D-03-0.448D-02 0.375D-01-0.584D-01-0.198D+00
|
|
Coeff: 0.122D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=1.07D-05 MaxDP=1.63D-04 DE=-5.79D-07 OVMax= 1.28D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -15.1496023226787 Delta-E= -0.000000007769 Rises=F Damp=F
|
|
DIIS: error= 8.51D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -15.1496023226787 IErMin= 8 ErrMin= 8.51D-07
|
|
ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.39D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.446D-04 0.756D-04 0.594D-03-0.455D-02 0.595D-02 0.158D-01
|
|
Coeff-Com: -0.267D+00 0.125D+01
|
|
Coeff: -0.446D-04 0.756D-04 0.594D-03-0.455D-02 0.595D-02 0.158D-01
|
|
Coeff: -0.267D+00 0.125D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=9.72D-07 MaxDP=9.90D-06 DE=-7.77D-09 OVMax= 1.11D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -15.1496023227360 Delta-E= -0.000000000057 Rises=F Damp=F
|
|
DIIS: error= 2.93D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -15.1496023227360 IErMin= 9 ErrMin= 2.93D-07
|
|
ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 1.38D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.102D-04-0.185D-04-0.827D-04 0.835D-03-0.124D-02-0.256D-03
|
|
Coeff-Com: 0.404D-01-0.191D+00 0.115D+01
|
|
Coeff: 0.102D-04-0.185D-04-0.827D-04 0.835D-03-0.124D-02-0.256D-03
|
|
Coeff: 0.404D-01-0.191D+00 0.115D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=3.09D-07 MaxDP=5.26D-06 DE=-5.73D-11 OVMax= 3.30D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -15.1496023227384 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 7.72D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -15.1496023227384 IErMin=10 ErrMin= 7.72D-08
|
|
ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 8.04D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.961D-06-0.205D-05 0.119D-04-0.605D-04 0.125D-03 0.316D-03
|
|
Coeff-Com: -0.368D-02 0.885D-02-0.148D+00 0.114D+01
|
|
Coeff: 0.961D-06-0.205D-05 0.119D-04-0.605D-04 0.125D-03 0.316D-03
|
|
Coeff: -0.368D-02 0.885D-02-0.148D+00 0.114D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=5.59D-08 MaxDP=9.00D-07 DE=-2.41D-12 OVMax= 6.23D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -15.1496023227386 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 7.40D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -15.1496023227386 IErMin=11 ErrMin= 7.40D-09
|
|
ErrMax= 7.40D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-16 BMatP= 5.18D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.302D-07-0.583D-07 0.164D-06 0.196D-05-0.266D-05 0.146D-04
|
|
Coeff-Com: -0.249D-03 0.486D-03-0.264D-02-0.382D-01 0.104D+01
|
|
Coeff: 0.302D-07-0.583D-07 0.164D-06 0.196D-05-0.266D-05 0.146D-04
|
|
Coeff: -0.249D-03 0.486D-03-0.264D-02-0.382D-01 0.104D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=5.19D-09 MaxDP=8.12D-08 DE=-1.49D-13 OVMax= 6.00D-08
|
|
|
|
SCF Done: E(ROHF) = -15.1496023227 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.52D-08 -V/T= 2.0009
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.513650590052D+01 PE=-3.791180738895D+01 EE= 6.050541189469D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
Range of M.O.s used for correlation: 1 23
|
|
NBasis= 23 NAE= 3 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 23 NOA= 3 NOB= 2 NVA= 20 NVB= 21
|
|
Singles contribution to E2= -0.1500383508D-03
|
|
Leave Link 801 at Tue Apr 9 11:26:38 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= 3 LenV= 33379494
|
|
LASXX= 4557 LTotXX= 4557 LenRXX= 4557
|
|
LTotAB= 5658 MaxLAS= 20700 LenRXY= 20700
|
|
NonZer= 22563 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 746153
|
|
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= 2 LenV= 33379494
|
|
LASXX= 3160 LTotXX= 3160 LenRXX= 13800
|
|
LTotAB= 2816 MaxLAS= 13800 LenRXY= 2816
|
|
NonZer= 15042 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 737512
|
|
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 = 0.8323118930D-03 E2= -0.1716100007D-02
|
|
alpha-beta T2 = 0.1390557096D-01 E2= -0.5724087290D-01
|
|
beta-beta T2 = 0.1564996273D-04 E2= -0.1924230398D-03
|
|
ANorm= 0.1007429610D+01
|
|
E2 = -0.5929943429D-01 EUMP2 = -0.15208901757032D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.15149602323D+02 E(PMP2)= -0.15208901757D+02
|
|
Leave Link 804 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=860851.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
MP4(R+Q)= 0.11012758D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.7107095D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0588650692
|
|
E3= -0.10571405D-01 EROMP3= -0.15219473162D+02
|
|
E4(SDQ)= -0.23382693D-02 ROMP4(SDQ)= -0.15221811432D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.58861778E-01 E(Corr)= -15.208464100
|
|
NORM(A)= 0.10071986D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 6.6367368D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0596979357
|
|
DE(Corr)= -0.69328421E-01 E(CORR)= -15.218930743 Delta=-1.05D-02
|
|
NORM(A)= 0.10075193D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 6.3043815D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0786209190
|
|
DE(Corr)= -0.69528516E-01 E(CORR)= -15.219130839 Delta=-2.00D-04
|
|
NORM(A)= 0.10198855D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 2.4335330D-02 conv= 1.00D-05.
|
|
RLE energy= -0.9931012243
|
|
DE(Corr)= -0.74560367E-01 E(CORR)= -15.224162690 Delta=-5.03D-03
|
|
NORM(A)= 0.48871296D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 7.4516310D+00 conv= 1.00D-05.
|
|
RLE energy= 0.5046123107
|
|
DE(Corr)= -0.34550174E-01 E(CORR)= -15.184152496 Delta= 4.00D-02
|
|
NORM(A)= 0.27681592D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.7215441D+00 conv= 1.00D-05.
|
|
RLE energy= -0.0745385536
|
|
DE(Corr)= 0.16925194 E(CORR)= -14.980350383 Delta= 2.04D-01
|
|
NORM(A)= 0.10180403D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 9.7079409D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0731781416
|
|
DE(Corr)= -0.73752776E-01 E(CORR)= -15.223355099 Delta=-2.43D-01
|
|
NORM(A)= 0.10161935D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 4.5889075D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0725511723
|
|
DE(Corr)= -0.73259419E-01 E(CORR)= -15.222861741 Delta= 4.93D-04
|
|
NORM(A)= 0.10154164D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 6.5941586D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0725980738
|
|
DE(Corr)= -0.73033857E-01 E(CORR)= -15.222636180 Delta= 2.26D-04
|
|
NORM(A)= 0.10155322D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 6.1766888D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0733722901
|
|
DE(Corr)= -0.73059510E-01 E(CORR)= -15.222661833 Delta=-2.57D-05
|
|
NORM(A)= 0.10170242D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 6.6196688D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0734258126
|
|
DE(Corr)= -0.73402554E-01 E(CORR)= -15.223004877 Delta=-3.43D-04
|
|
NORM(A)= 0.10171487D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.7011341D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0734282786
|
|
DE(Corr)= -0.73427222E-01 E(CORR)= -15.223029544 Delta=-2.47D-05
|
|
NORM(A)= 0.10171530D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 5.2232508D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0734280901
|
|
DE(Corr)= -0.73428028E-01 E(CORR)= -15.223030351 Delta=-8.06D-07
|
|
NORM(A)= 0.10171533D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.6054489D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0734279945
|
|
DE(Corr)= -0.73427985E-01 E(CORR)= -15.223030308 Delta= 4.25D-08
|
|
NORM(A)= 0.10171534D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 5.1408001D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0734279801
|
|
DE(Corr)= -0.73427963E-01 E(CORR)= -15.223030286 Delta= 2.23D-08
|
|
NORM(A)= 0.10171535D+01
|
|
CI/CC converged in 15 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 5.14D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.98D-02
|
|
Time for triples= 0.51 seconds.
|
|
T4(CCSD)= -0.47604101D-03
|
|
T5(CCSD)= -0.76105494D-06
|
|
CCSD(T)= -0.15223507088D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:26:45 2019, MaxMem= 33554432 cpu: 2.1
|
|
(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 (SG) (SG) (SG)
|
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(SG)
|
|
The electronic state is 2-SG.
|
|
Alpha occ. eigenvalues -- -4.71853 -0.48244 -0.30987
|
|
Alpha virt. eigenvalues -- 0.04955 0.04955 0.17107 0.26064 0.34340
|
|
Alpha virt. eigenvalues -- 0.34340 0.36489 0.61094 0.61094 0.63729
|
|
Alpha virt. eigenvalues -- 0.63729 0.67653 1.17734 1.81243 1.81243
|
|
Alpha virt. eigenvalues -- 2.27163 8.23423 10.04090 10.04090 10.27684
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O V V
|
|
Eigenvalues -- -4.71853 -0.48244 -0.30987 0.04955 0.04955
|
|
1 1 Be 1S 0.99800 -0.12453 -0.12851 0.00000 0.00000
|
|
2 2S 0.01280 0.27374 0.37482 0.00000 0.00000
|
|
3 3S -0.00437 0.14705 0.45084 0.00000 0.00000
|
|
4 4S 0.00039 -0.00318 0.00196 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.27890 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.27890
|
|
7 5PZ 0.00102 -0.24179 0.43365 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.80737 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.80737
|
|
10 6PZ -0.00063 -0.04393 0.25777 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00312 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00312
|
|
13 7PZ 0.00043 -0.00255 0.00084 0.00000 0.00000
|
|
14 8D 0 0.00020 0.03608 0.01961 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00699 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00699
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00170 0.39990 -0.12319 0.00000 0.00000
|
|
20 2S 0.00009 0.22909 -0.07558 0.00000 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.01073 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.01073
|
|
23 3PZ 0.00122 0.02324 -0.00437 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.17107 0.26064 0.34340 0.34340 0.36489
|
|
1 1 Be 1S 0.01709 -0.13873 0.00000 0.00000 0.06015
|
|
2 2S -0.25715 1.51595 0.00000 0.00000 -0.64837
|
|
3 3S 1.72379 -1.28675 0.00000 0.00000 -0.62567
|
|
4 4S -0.02998 0.14248 0.00000 0.00000 -0.06241
|
|
5 5PX 0.00000 0.00000 0.00000 1.20450 0.00000
|
|
6 5PY 0.00000 0.00000 1.20450 0.00000 0.00000
|
|
7 5PZ 0.07460 0.38213 0.00000 0.00000 1.06077
|
|
8 6PX 0.00000 0.00000 0.00000 -0.94227 0.00000
|
|
9 6PY 0.00000 0.00000 -0.94227 0.00000 0.00000
|
|
10 6PZ -1.61532 -0.65255 0.00000 0.00000 0.07814
|
|
11 7PX 0.00000 0.00000 0.00000 -0.00736 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00736 0.00000 0.00000
|
|
13 7PZ 0.00142 -0.00247 0.00000 0.00000 -0.00859
|
|
14 8D 0 0.05638 -0.00078 0.00000 0.00000 0.13996
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00962 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00962 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S -0.14224 -0.01578 0.00000 0.00000 -0.04574
|
|
20 2S -1.70746 -0.27657 0.00000 0.00000 1.64392
|
|
21 3PX 0.00000 0.00000 0.00000 0.02251 0.00000
|
|
22 3PY 0.00000 0.00000 0.02251 0.00000 0.00000
|
|
23 3PZ -0.03219 -0.00609 0.00000 0.00000 -0.01635
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.61094 0.61094 0.63729 0.63729 0.67653
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.02316
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.25353
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.47499
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.04039
|
|
5 5PX 0.00000 0.00565 0.00000 0.00000 0.00000
|
|
6 5PY 0.00565 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.24777
|
|
8 6PX 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
9 6PY -0.00089 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.16918
|
|
11 7PX 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
12 7PY -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00703
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -1.01839
|
|
15 8D+1 0.00000 0.98612 0.00000 0.00000 0.00000
|
|
16 8D-1 0.98612 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51060
|
|
20 2S 0.00000 0.00000 0.00000 0.00000 2.79436
|
|
21 3PX 0.00000 -0.03316 0.00000 0.00000 0.00000
|
|
22 3PY -0.03316 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.09481
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 1.17734 1.81243 1.81243 2.27163 8.23423
|
|
1 1 Be 1S 0.07297 0.00000 0.00000 0.01671 -2.49777
|
|
2 2S -0.31687 0.00000 0.00000 -1.09514 -0.53250
|
|
3 3S 0.22559 0.00000 0.00000 -0.49315 0.17277
|
|
4 4S -0.02201 0.00000 0.00000 -0.08365 2.73004
|
|
5 5PX 0.00000 0.00000 -0.23558 0.00000 0.00000
|
|
6 5PY 0.00000 -0.23558 0.00000 0.00000 0.00000
|
|
7 5PZ 0.64414 0.00000 0.00000 1.27115 0.10564
|
|
8 6PX 0.00000 0.00000 -0.02688 0.00000 0.00000
|
|
9 6PY 0.00000 -0.02688 0.00000 0.00000 0.00000
|
|
10 6PZ -0.17771 0.00000 0.00000 0.32806 0.05803
|
|
11 7PX 0.00000 0.00000 -0.00293 0.00000 0.00000
|
|
12 7PY 0.00000 -0.00293 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00310 0.00000 0.00000 -0.00814 0.05348
|
|
14 8D 0 -0.92534 0.00000 0.00000 -0.80124 -0.10558
|
|
15 8D+1 0.00000 0.00000 0.48446 0.00000 0.00000
|
|
16 8D-1 0.00000 0.48446 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 1.57065 0.00000 0.00000 0.75680 0.14124
|
|
20 2S -0.76342 0.00000 0.00000 1.44155 0.12319
|
|
21 3PX 0.00000 0.00000 1.12248 0.00000 0.00000
|
|
22 3PY 0.00000 1.12248 0.00000 0.00000 0.00000
|
|
23 3PZ -0.14237 0.00000 0.00000 1.38503 0.07742
|
|
21 22 23
|
|
V V V
|
|
Eigenvalues -- 10.04090 10.04090 10.27684
|
|
1 1 Be 1S 0.00000 0.00000 0.16302
|
|
2 2S 0.00000 0.00000 0.22968
|
|
3 3S 0.00000 0.00000 0.17097
|
|
4 4S 0.00000 0.00000 -0.17042
|
|
5 5PX 0.00000 -0.25830 0.00000
|
|
6 5PY -0.25830 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.50573
|
|
8 6PX 0.00000 0.12490 0.00000
|
|
9 6PY 0.12490 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.01779
|
|
11 7PX 0.00000 1.02216 0.00000
|
|
12 7PY 1.02216 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 1.03626
|
|
14 8D 0 0.00000 0.00000 0.21433
|
|
15 8D+1 0.00000 0.01647 0.00000
|
|
16 8D-1 0.01647 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 -0.23205
|
|
20 2S 0.00000 0.00000 -0.36779
|
|
21 3PX 0.00000 0.04029 0.00000
|
|
22 3PY 0.04029 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 -0.18354
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 1.02802
|
|
2 2S -0.06948 0.21558
|
|
3 3S -0.08061 0.20918 0.22490
|
|
4 4S 0.00053 -0.00013 0.00042 0.00001
|
|
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 -0.02460 0.09636 0.15994 0.00162 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 -0.02829 0.08458 0.10976 0.00064 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 0.00064 -0.00038 0.00000 0.00001 0.00000
|
|
14 8D 0 -0.00681 0.01723 0.01415 -0.00008 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S -0.03227 0.06332 0.00326 -0.00151 0.00000
|
|
20 2S -0.01873 0.03438 -0.00039 -0.00088 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ -0.00112 0.00474 0.00144 -0.00008 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.24651
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.12240 0.00000 0.00000 0.06838
|
|
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 0.00098 0.00000 0.00000 0.00033
|
|
14 8D 0 0.00000 -0.00022 0.00000 0.00000 0.00347
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 -0.15011 0.00000 0.00000 -0.04932
|
|
20 2S 0.00000 -0.08816 0.00000 0.00000 -0.02955
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 -0.00751 0.00000 0.00000 -0.00215
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00001
|
|
14 8D 0 0.00000 0.00000 -0.00008 0.00169
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 -0.00112 0.01201 0.00000
|
|
20 2S 0.00000 0.00000 -0.00065 0.00678 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 -0.00006 0.00075 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.17510
|
|
20 2S 0.00000 0.00000 0.00000 0.10092 0.05819
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00983 0.00565
|
|
21 22 23
|
|
21 3PX 0.00000
|
|
22 3PY 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00056
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 1.01151
|
|
2 2S -0.02132 0.07510
|
|
3 3S -0.02268 0.04020 0.02164
|
|
4 4S 0.00078 -0.00086 -0.00047 0.00001
|
|
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 0.03113 -0.06617 -0.03556 0.00077 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 0.00484 -0.01203 -0.00646 0.00014 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 0.00075 -0.00069 -0.00038 0.00001 0.00000
|
|
14 8D 0 -0.00429 0.00988 0.00530 -0.00011 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S -0.04810 0.10949 0.05880 -0.00127 0.00000
|
|
20 2S -0.02844 0.06271 0.03369 -0.00073 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ -0.00168 0.00638 0.00341 -0.00007 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.05846
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.01062 0.00000 0.00000 0.00193
|
|
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 0.00062 0.00000 0.00000 0.00011
|
|
14 8D 0 0.00000 -0.00872 0.00000 0.00000 -0.00159
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 -0.09669 0.00000 0.00000 -0.01757
|
|
20 2S 0.00000 -0.05539 0.00000 0.00000 -0.01006
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 -0.00562 0.00000 0.00000 -0.00102
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00001
|
|
14 8D 0 0.00000 0.00000 -0.00009 0.00130
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 -0.00102 0.01443 0.00000
|
|
20 2S 0.00000 0.00000 -0.00059 0.00827 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 -0.00006 0.00084 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.15993
|
|
20 2S 0.00000 0.00000 0.00000 0.09161 0.05248
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00930 0.00532
|
|
21 22 23
|
|
21 3PX 0.00000
|
|
22 3PY 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00054
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 2.03953
|
|
2 2S -0.01512 0.29068
|
|
3 3S -0.01716 0.20389 0.24654
|
|
4 4S 0.00122 -0.00023 -0.00001 0.00002
|
|
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
|
|
19 2 H 1S -0.00376 0.06158 0.02065 -0.00016 0.00000
|
|
20 2S -0.00616 0.06022 0.02339 -0.00026 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ -0.00020 0.00264 0.00042 -0.00001 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.30497
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.07861 0.00000 0.00000 0.07031
|
|
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 0.00028 0.00000 0.00000 0.00001
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.12260 0.00000 0.00000 0.02482
|
|
20 2S 0.00000 0.06635 0.00000 0.00000 0.02325
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00361 0.00000 0.00000 -0.00013
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00001
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00299
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00004 0.01335 0.00000
|
|
20 2S 0.00000 0.00000 0.00002 0.00335 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.33503
|
|
20 2S 0.00000 0.00000 0.00000 0.13186 0.11068
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 3PX 0.00000
|
|
22 3PY 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00110
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Be 1S 1.99835 0.99952 0.99883 0.00068
|
|
2 2S 0.60365 0.42002 0.18363 0.23639
|
|
3 3S 0.47772 0.38355 0.09416 0.28939
|
|
4 4S 0.00057 0.00033 0.00024 0.00008
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.57642 0.43640 0.14002 0.29637
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.19686 0.17627 0.02059 0.15568
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00036 0.00022 0.00015 0.00007
|
|
14 8D 0 0.01981 0.00932 0.01049 -0.00117
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.70600 0.36523 0.34078 0.02445
|
|
20 2S 0.41271 0.20540 0.20731 -0.00191
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00755 0.00376 0.00379 -0.00003
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Be 3.458012 0.415728
|
|
2 H 0.415728 0.710533
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Be 0.988645 -0.011153
|
|
2 H -0.011153 0.033660
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Be 0.126261 0.977493
|
|
2 H -0.126261 0.022507
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Be 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 23.3296
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.2468 Tot= 0.2468
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.6377 YY= -6.6377 ZZ= -11.1647
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.5090 YY= 1.5090 ZZ= -3.0180
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0731 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -1.1166 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.1166 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -12.6472 YYYY= -12.6472 ZZZZ= -42.1521 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.2157 XXZZ= -9.0442 YYZZ= -9.0442
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.575157976226D+00 E-N=-3.791180738534D+01 KE= 1.513650590052D+01
|
|
Symmetry A1 KE= 1.513650590052D+01
|
|
Symmetry A2 KE= 4.093125882290D-52
|
|
Symmetry B1 KE= 0.000000000000D+00
|
|
Symmetry B2 KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -4.718530 6.776929
|
|
2 O -0.482442 0.552629
|
|
3 O -0.309874 0.477389
|
|
4 V 0.049554 0.217874
|
|
5 V 0.049554 0.217874
|
|
6 V 0.171071 0.257006
|
|
7 V 0.260639 0.735615
|
|
8 V 0.343405 0.827306
|
|
9 V 0.343405 0.827306
|
|
10 V 0.364891 0.790629
|
|
11 V 0.610944 0.834306
|
|
12 V 0.610944 0.834306
|
|
13 V 0.637288 0.833000
|
|
14 V 0.637288 0.833000
|
|
15 V 0.676529 0.978448
|
|
16 V 1.177340 1.926662
|
|
17 V 1.812426 2.109460
|
|
18 V 1.812426 2.109460
|
|
19 V 2.271632 2.796971
|
|
20 V 8.234235 20.281403
|
|
21 V 10.040903 15.731454
|
|
22 V 10.040903 15.731454
|
|
23 V 10.276844 15.939164
|
|
Total kinetic energy from orbitals= 1.561389466720D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Be(9) 0.26899 -169.03549 -60.31606 -56.38417
|
|
2 H(1) 0.01377 61.53579 21.95750 20.52613
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.057746 -0.057746 0.115492
|
|
2 Atom -0.011227 -0.011227 0.022453
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 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 -0.0577 4.331 1.546 1.445 1.0000 0.0000 0.0000
|
|
1 Be(9) Bbb -0.0577 4.331 1.546 1.445 0.0000 1.0000 0.0000
|
|
Bcc 0.1155 -8.663 -3.091 -2.890 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0112 -5.990 -2.137 -1.998 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb -0.0112 -5.990 -2.137 -1.998 0.0000 1.0000 0.0000
|
|
Bcc 0.0225 11.980 4.275 3.996 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Be1H1(2)\LOOS\09-Apr-2019\0\
|
|
\#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Be
|
|
\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1496023\MP
|
|
2=-15.2089018\MP3=-15.2194732\PUHF=-15.1496023\PMP2-0=-15.2089018\MP4S
|
|
DQ=-15.2218114\CCSD=-15.2230303\CCSD(T)=-15.2235071\RMSD=5.189e-09\PG=
|
|
C*V [C*(H1Be1)]\\@
|
|
|
|
|
|
WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A
|
|
WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING
|
|
CONFUSION, INEFFICIENCY, AND DEMORALIZATION.
|
|
-- PETRONIUS ARBITER, 210 B.C.
|
|
Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:26:46 2019.
|