886 lines
47 KiB
Plaintext
886 lines
47 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=P.inp
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Output=P.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2314.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2315.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 12:44:54 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 4
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P
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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= 31
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AtmWgt= 30.9737634
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 1.1316000
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AtZNuc= 15.0000000
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Leave Link 101 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry P(4)
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Framework group OH[O(P)]
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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 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.9484000000D+05 0.2552359878D-03
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0.1422000000D+05 0.1979823882D-02
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0.3236000000D+04 0.1026485203D-01
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0.9171000000D+03 0.4143747364D-01
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0.2995000000D+03 0.1318300687D+00
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0.1081000000D+03 0.3082722231D+00
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0.4218000000D+02 0.4198812898D+00
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0.1728000000D+02 0.2224305272D+00
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0.4858000000D+01 0.1841567602D-01
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Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.3236000000D+04 -0.5968380732D-04
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0.9171000000D+03 -0.1893137803D-03
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0.2995000000D+03 -0.3531267320D-02
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0.1081000000D+03 -0.1578691497D-01
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0.4218000000D+02 -0.8178538072D-01
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0.1728000000D+02 -0.5315517357D-01
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0.4858000000D+01 0.5091508541D+00
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0.1818000000D+01 0.5935962500D+00
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Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3236000000D+04 -0.4939578343D-05
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0.9171000000D+03 0.1847442598D-04
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0.1081000000D+03 0.1007488212D-02
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0.4218000000D+02 0.3104108700D-02
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0.1728000000D+02 0.7609426376D-02
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0.4858000000D+01 -0.9223370252D-01
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0.1818000000D+01 -0.3856048195D+00
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0.3372000000D+00 0.1196823700D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1232000000D+00 0.1000000000D+01
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Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.3705000000D+03 0.3971948121D-02
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0.8733000000D+02 0.3040942277D-01
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0.2759000000D+02 0.1303107929D+00
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0.1000000000D+02 0.3294093415D+00
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0.3825000000D+01 0.4602762565D+00
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0.1494000000D+01 0.2528480381D+00
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Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.8733000000D+02 0.4203417805D-03
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0.2759000000D+02 -0.2170318972D-02
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0.1000000000D+02 0.4277732466D-04
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0.3825000000D+01 -0.4223986262D-01
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0.1494000000D+01 0.9232244981D-01
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0.3921000000D+00 0.9549145721D+00
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Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1186000000D+00 0.1000000000D+01
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Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.3730000000D+00 0.1000000000D+01
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There are 7 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 6 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
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9 alpha electrons 6 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 12:44:54 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= 3.99D-01 NBF= 6 1 1 1 0 3 3 3
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NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
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Leave Link 302 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -340.208137006352
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
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(T2G)
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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
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IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
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LenX= 33527168 LenY= 33526286
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -340.701547148691
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DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -340.701547148691 IErMin= 1 ErrMin= 4.77D-02
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ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
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IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-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= 0.606 Goal= None Shift= 0.000
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GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=5.01D-03 MaxDP=3.17D-02 OVMax= 0.00D+00
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Cycle 2 Pass 1 IDiag 1:
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E= -340.708877670215 Delta-E= -0.007330521525 Rises=F Damp=F
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DIIS: error= 3.34D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -340.708877670215 IErMin= 2 ErrMin= 3.34D-03
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ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.12D-02
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IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02
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Coeff-Com: 0.215D-01 0.978D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.208D-01 0.979D+00
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Gap= 0.609 Goal= None Shift= 0.000
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RMSDP=1.28D-03 MaxDP=1.24D-02 DE=-7.33D-03 OVMax= 0.00D+00
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Cycle 3 Pass 1 IDiag 1:
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E= -340.709007886145 Delta-E= -0.000130215929 Rises=F Damp=F
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DIIS: error= 5.27D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -340.709007886145 IErMin= 3 ErrMin= 5.27D-04
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ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.02D-04
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IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
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Coeff-Com: -0.575D-02 0.125D+00 0.880D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.572D-02 0.125D+00 0.881D+00
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Gap= 0.610 Goal= None Shift= 0.000
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RMSDP=2.15D-04 MaxDP=2.08D-03 DE=-1.30D-04 OVMax= 0.00D+00
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Cycle 4 Pass 1 IDiag 1:
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E= -340.709013836222 Delta-E= -0.000005950077 Rises=F Damp=F
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DIIS: error= 1.06D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -340.709013836222 IErMin= 4 ErrMin= 1.06D-04
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ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 5.40D-06
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
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Coeff-Com: 0.756D-03-0.369D-01-0.154D+00 0.119D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.755D-03-0.368D-01-0.154D+00 0.119D+01
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Gap= 0.610 Goal= None Shift= 0.000
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RMSDP=4.69D-05 MaxDP=5.57D-04 DE=-5.95D-06 OVMax= 0.00D+00
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Cycle 5 Pass 1 IDiag 1:
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E= -340.709013983644 Delta-E= -0.000000147422 Rises=F Damp=F
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DIIS: error= 2.35D-06 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -340.709013983644 IErMin= 5 ErrMin= 2.35D-06
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ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 6.96D-08
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
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Coeff: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
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Gap= 0.610 Goal= None Shift= 0.000
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RMSDP=1.33D-06 MaxDP=1.34D-05 DE=-1.47D-07 OVMax= 0.00D+00
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Cycle 6 Pass 1 IDiag 1:
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E= -340.709013983764 Delta-E= -0.000000000120 Rises=F Damp=F
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DIIS: error= 2.62D-08 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -340.709013983764 IErMin= 6 ErrMin= 2.62D-08
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ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 8.05D-11
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
|
|
Coeff: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
|
|
Gap= 0.610 Goal= None Shift= 0.000
|
|
RMSDP=6.70D-09 MaxDP=7.96D-08 DE=-1.20D-10 OVMax= 0.00D+00
|
|
|
|
SCF Done: E(ROHF) = -340.709013984 A.U. after 6 cycles
|
|
NFock= 6 Conv=0.67D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.407085665742D+02 PE=-8.122314714796D+02 EE= 1.308138909217D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 3.7500, after 3.7500
|
|
Leave Link 502 at Wed Mar 27 12:44:55 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= 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 6.11D-06
|
|
Largest core mixing into a valence orbital is 4.90D-06
|
|
Largest valence mixing into a core orbital is 6.91D-06
|
|
Largest core mixing into a valence orbital is 5.56D-06
|
|
Range of M.O.s used for correlation: 2 18
|
|
NBasis= 18 NAE= 9 NBE= 6 NFC= 1 NFV= 0
|
|
NROrb= 17 NOA= 8 NOB= 5 NVA= 9 NVB= 12
|
|
Singles contribution to E2= -0.2451096325D-04
|
|
Leave Link 801 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33373717
|
|
LASXX= 1510 LTotXX= 1510 LenRXX= 1510
|
|
LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840
|
|
NonZer= 29104 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 748246
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(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= 5 LenV= 33373717
|
|
LASXX= 1195 LTotXX= 1195 LenRXX= 16150
|
|
LTotAB= 495 MaxLAS= 16150 LenRXY= 495
|
|
NonZer= 18190 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 737541
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8590488230D-02 E2= -0.1804905620D-01
|
|
alpha-beta T2 = 0.2532641213D-01 E2= -0.5023189810D-01
|
|
beta-beta T2 = 0.1125884623D-03 E2= -0.1130482838D-02
|
|
ANorm= 0.1016879290D+01
|
|
E2 = -0.6943594809D-01 EUMP2 = -0.34077844993186D+03
|
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
|
E(PUHF)= -0.34070901398D+03 E(PMP2)= -0.34077844993D+03
|
|
Leave Link 804 at Wed Mar 27 12:44:56 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
MP4(R+Q)= 0.16710106D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.3150594D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0677986575
|
|
E3= -0.15033347D-01 EROMP3= -0.34079348328D+03
|
|
E4(SDQ)= -0.24922418D-02 ROMP4(SDQ)= -0.34079597552D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.67759103E-01 E(Corr)= -340.77677309
|
|
NORM(A)= 0.10160151D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 1.2712829D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0692963584
|
|
DE(Corr)= -0.82464319E-01 E(CORR)= -340.79147830 Delta=-1.47D-02
|
|
NORM(A)= 0.10167966D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 1.1690971D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0947696840
|
|
DE(Corr)= -0.82797049E-01 E(CORR)= -340.79181103 Delta=-3.33D-04
|
|
NORM(A)= 0.10336844D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 5.4644349D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0849812985
|
|
DE(Corr)= -0.88357154E-01 E(CORR)= -340.79737114 Delta=-5.56D-03
|
|
NORM(A)= 0.10264798D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 1.1570247D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0850231886
|
|
DE(Corr)= -0.86340763E-01 E(CORR)= -340.79535475 Delta= 2.02D-03
|
|
NORM(A)= 0.10265155D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 1.1541339D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0867360759
|
|
DE(Corr)= -0.86351417E-01 E(CORR)= -340.79536540 Delta=-1.07D-05
|
|
NORM(A)= 0.10277320D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 1.0770769D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0867134586
|
|
DE(Corr)= -0.86722764E-01 E(CORR)= -340.79573675 Delta=-3.71D-04
|
|
NORM(A)= 0.10277145D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 3.7851592D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0867186740
|
|
DE(Corr)= -0.86717577E-01 E(CORR)= -340.79573156 Delta= 5.19D-06
|
|
NORM(A)= 0.10277184D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 3.2860652D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0867188685
|
|
DE(Corr)= -0.86718804E-01 E(CORR)= -340.79573279 Delta=-1.23D-06
|
|
NORM(A)= 0.10277186D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 118
|
|
NAB= 40 NAA= 28 NBB= 10.
|
|
Norm of the A-vectors is 5.4328659D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0867188456
|
|
DE(Corr)= -0.86718851E-01 E(CORR)= -340.79573283 Delta=-4.64D-08
|
|
NORM(A)= 0.10277186D+01
|
|
CI/CC converged in 10 iterations to DelEn=-4.64D-08 Conv= 1.00D-07 ErrA1= 5.43D-07 Conv= 1.00D-05
|
|
Largest amplitude= 6.39D-02
|
|
Time for triples= 2.89 seconds.
|
|
T4(CCSD)= -0.11691732D-02
|
|
T5(CCSD)= 0.30339276D-05
|
|
CCSD(T)= -0.34079689897D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:45:10 2019, MaxMem= 33554432 cpu: 7.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
|
(T1U)
|
|
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
|
(EG)
|
|
The electronic state is 4-A1G.
|
|
Alpha occ. eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
|
|
Alpha occ. eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954
|
|
Alpha virt. eigenvalues -- 0.48439 0.56854 0.56854 0.56854 0.61240
|
|
Alpha virt. eigenvalues -- 0.61240 0.61240 0.61240 0.61240
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
|
|
1 1 P 1S 1.00107 -0.27037 0.00000 0.00000 0.00000
|
|
2 2S -0.00391 1.03404 0.00000 0.00000 0.00000
|
|
3 3S 0.00063 0.03055 0.00000 0.00000 0.00000
|
|
4 4S -0.00032 -0.00997 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.99449 0.00000
|
|
6 5PY 0.00000 0.00000 0.99449 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99449
|
|
8 6PX 0.00000 0.00000 0.00000 0.01768 0.00000
|
|
9 6PY 0.00000 0.00000 0.01768 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01768
|
|
11 7PX 0.00000 0.00000 0.00000 -0.00207 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00207
|
|
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)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
|
|
Eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 0.48439
|
|
1 1 P 1S 0.07422 0.00000 0.00000 0.00000 -0.10110
|
|
2 2S -0.28754 0.00000 0.00000 0.00000 -0.17002
|
|
3 3S 0.52160 0.00000 0.00000 0.00000 -1.85593
|
|
4 4S 0.55172 0.00000 0.00000 0.00000 1.89330
|
|
5 5PX 0.00000 0.00000 -0.24165 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.24165 0.00000
|
|
7 5PZ 0.00000 -0.24165 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.56319 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.56319 0.00000
|
|
10 6PZ 0.00000 0.56319 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.56907 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.56907 0.00000
|
|
13 7PZ 0.00000 0.56907 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
|
|
(T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.56854 0.56854 0.56854 0.61240 0.61240
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX -0.30107 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.30107 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.30107 0.00000 0.00000 0.00000
|
|
8 6PX 1.26473 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 1.26473 0.00000 0.00000
|
|
10 6PZ 0.00000 1.26473 0.00000 0.00000 0.00000
|
|
11 7PX -1.19004 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -1.19004 0.00000 0.00000
|
|
13 7PZ 0.00000 -1.19004 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 1.00000
|
|
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 1.00000 0.00000
|
|
16 17 18
|
|
(T2G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.61240 0.61240 0.61240
|
|
1 1 P 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 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.15983 0.98715
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 1.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.98715 0.15983
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08075
|
|
2 2S -0.30483 1.15194
|
|
3 3S 0.03108 -0.11839 0.27300
|
|
4 4S 0.04332 -0.16894 0.28747 0.30449
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.04740
|
|
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 -0.11852
|
|
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 -0.13958
|
|
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 1.04740
|
|
7 5PZ 0.00000 1.04740
|
|
8 6PX 0.00000 0.00000 0.31750
|
|
9 6PY -0.11852 0.00000 0.00000 0.31750
|
|
10 6PZ 0.00000 -0.11852 0.00000 0.00000 0.31750
|
|
11 7PX 0.00000 0.00000 0.32046 0.00000 0.00000
|
|
12 7PY -0.13958 0.00000 0.00000 0.32046 0.00000
|
|
13 7PZ 0.00000 -0.13958 0.00000 0.00000 0.32046
|
|
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 0.32384
|
|
12 7PY 0.00000 0.32384
|
|
13 7PZ 0.00000 0.00000 0.32384
|
|
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 P 1S 1.08075
|
|
2 2S -0.30483 1.15194
|
|
3 3S 0.03108 -0.11839 0.27300
|
|
4 4S 0.04332 -0.16894 0.28747 0.30449
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98900
|
|
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 0.01758
|
|
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 -0.00206
|
|
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 0.98900
|
|
7 5PZ 0.00000 0.98900
|
|
8 6PX 0.00000 0.00000 0.00031
|
|
9 6PY 0.01758 0.00000 0.00000 0.00031
|
|
10 6PZ 0.00000 0.01758 0.00000 0.00000 0.00031
|
|
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
12 7PY -0.00206 0.00000 0.00000 -0.00004 0.00000
|
|
13 7PZ 0.00000 -0.00206 0.00000 0.00000 -0.00004
|
|
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 P 1S 2.16151
|
|
2 2S -0.16253 2.30387
|
|
3 3S -0.00238 -0.04197 0.54600
|
|
4 4S 0.00346 -0.09576 0.48899 0.60898
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.03640
|
|
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 -0.03185
|
|
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 -0.01262
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 2.03640
|
|
7 5PZ 0.00000 2.03640
|
|
8 6PX 0.00000 0.00000 0.31781
|
|
9 6PY -0.03185 0.00000 0.00000 0.31781
|
|
10 6PZ 0.00000 -0.03185 0.00000 0.00000 0.31781
|
|
11 7PX 0.00000 0.00000 0.20544 0.00000 0.00000
|
|
12 7PY -0.01262 0.00000 0.00000 0.20544 0.00000
|
|
13 7PZ 0.00000 -0.01262 0.00000 0.00000 0.20544
|
|
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 0.32384
|
|
12 7PY 0.00000 0.32384
|
|
13 7PZ 0.00000 0.00000 0.32384
|
|
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 P 1S 2.00006 1.00003 1.00003 0.00000
|
|
2 2S 2.00362 1.00181 1.00181 0.00000
|
|
3 3S 0.99065 0.49532 0.49532 0.00000
|
|
4 4S 1.00567 0.50284 0.50284 0.00000
|
|
5 5PX 1.99194 0.99757 0.99437 0.00320
|
|
6 5PY 1.99194 0.99757 0.99437 0.00320
|
|
7 5PZ 1.99194 0.99757 0.99437 0.00320
|
|
8 6PX 0.49140 0.48557 0.00584 0.47973
|
|
9 6PY 0.49140 0.48557 0.00584 0.47973
|
|
10 6PZ 0.49140 0.48557 0.00584 0.47973
|
|
11 7PX 0.51666 0.51686 -0.00020 0.51707
|
|
12 7PY 0.51666 0.51686 -0.00020 0.51707
|
|
13 7PZ 0.51666 0.51686 -0.00020 0.51707
|
|
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 P 15.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 P 3.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P 0.000000 3.000000
|
|
Sum of Mulliken charges = 0.00000 3.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 3.000000
|
|
Electronic spatial extent (au): <R**2>= 29.8862
|
|
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= -13.3993 YY= -13.3993 ZZ= -13.3993
|
|
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= -20.2492 YYYY= -20.2492 ZZZZ= -20.2492 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.7497 XXZZ= -6.7497 YYZZ= -6.7497
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-8.122314721916D+02 KE= 3.407085665742D+02
|
|
Symmetry AG KE= 2.479541272420D+02
|
|
Symmetry B1G KE= 4.584374935763D-61
|
|
Symmetry B2G KE= 3.746237604844D-61
|
|
Symmetry B3G KE= 5.809773492168D-61
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 3.091814644406D+01
|
|
Symmetry B2U KE= 3.091814644406D+01
|
|
Symmetry B3U KE= 3.091814644406D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -79.976378 106.215874
|
|
2 (A1G)--O -7.518720 15.876918
|
|
3 (T1U)--O -5.416915 14.775476
|
|
4 (T1U)--O -5.416915 14.775476
|
|
5 (T1U)--O -5.416915 14.775476
|
|
6 (A1G)--O -0.833481 1.884271
|
|
7 (T1U)--O -0.389536 1.367194
|
|
8 (T1U)--O -0.389536 1.367194
|
|
9 (T1U)--O -0.389536 1.367194
|
|
10 (A1G)--V 0.484390 2.144541
|
|
11 (T1U)--V 0.568545 2.294804
|
|
12 (T1U)--V 0.568545 2.294804
|
|
13 (T1U)--V 0.568545 2.294804
|
|
14 (T2G)--V 0.612397 1.305500
|
|
15 (T2G)--V 0.612397 1.305500
|
|
16 (T2G)--V 0.612397 1.305500
|
|
17 (EG)--V 0.612397 1.305500
|
|
18 (EG)--V 0.612397 1.305500
|
|
Total kinetic energy from orbitals= 3.448101473174D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 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 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 12:45:10 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\P1(4)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
|
0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.709014\MP2=-340.77
|
|
84499\MP3=-340.7934833\PUHF=-340.709014\PMP2-0=-340.7784499\MP4SDQ=-34
|
|
0.7959755\CCSD=-340.7957328\CCSD(T)=-340.796899\RMSD=6.704e-09\PG=OH [
|
|
O(P1)]\\@
|
|
|
|
|
|
THE MEEK SHALL INHERIT THE EARTH.
|
|
(THE REST OF US WILL ESCAPE TO THE STARS)
|
|
Job cpu time: 0 days 0 hours 0 minutes 9.6 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:45:10 2019.
|