1047 lines
57 KiB
Plaintext
1047 lines
57 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=N.inp
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Output=N.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34052.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34053.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Fri Apr 5 14:13:47 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 = 4
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N
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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= 14
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AtmWgt= 14.0030740
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NucSpn= 2
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AtZEff= 0.0000000
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NQMom= 2.0440000
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NMagM= 0.4037610
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AtZNuc= 7.0000000
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Leave Link 101 at Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.1
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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 7 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry N(4)
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Framework group OH[O(N)]
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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 7 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 25 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.6124000000D-01 0.1000000000D+01
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Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.5611000000D-01 0.1000000000D+01
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Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.8170000000D+00 0.1000000000D+01
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Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.2300000000D+00 0.1000000000D+01
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There are 10 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 8 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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23 basis functions, 43 primitive gaussians, 25 cartesian basis functions
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5 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 23 RedAO= T EigKep= 2.63D-01 NBF= 8 2 2 2 0 3 3 3
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NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
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Leave Link 302 at Fri Apr 5 14:13:47 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 Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -54.1390505290637
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
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(T2G) (T2G)
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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Fri Apr 5 14:13:48 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=891095.
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IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
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LenX= 33519322 LenY= 33518256
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -54.3689423450888
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DIIS: error= 4.69D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -54.3689423450888 IErMin= 1 ErrMin= 4.69D-02
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ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-02 BMatP= 3.44D-02
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IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-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= 0.308 Goal= None Shift= 0.000
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GapD= 0.308 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=1.10D-02 MaxDP=9.96D-02 OVMax= 1.54D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -54.3728589852559 Delta-E= -0.003916640167 Rises=F Damp=T
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DIIS: error= 2.07D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -54.3728589852559 IErMin= 2 ErrMin= 2.07D-02
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ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 3.44D-02
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IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01
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Coeff-Com: 0.646D-01 0.935D+00
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Coeff-En: 0.432D+00 0.568D+00
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Coeff: 0.141D+00 0.859D+00
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Gap= 0.275 Goal= None Shift= 0.000
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RMSDP=5.82D-03 MaxDP=5.92D-02 DE=-3.92D-03 OVMax= 1.46D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -54.3800483150137 Delta-E= -0.007189329758 Rises=F Damp=F
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DIIS: error= 2.07D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -54.3800483150137 IErMin= 2 ErrMin= 2.07D-02
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ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-03 BMatP= 5.98D-03
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IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01
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Coeff-Com: -0.219D+00 0.553D+00 0.666D+00
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Coeff-En: 0.000D+00 0.327D+00 0.673D+00
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Coeff: -0.173D+00 0.506D+00 0.667D+00
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Gap= 0.277 Goal= None Shift= 0.000
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RMSDP=4.16D-03 MaxDP=4.14D-02 DE=-7.19D-03 OVMax= 5.41D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -54.3890244412694 Delta-E= -0.008976126256 Rises=F Damp=F
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DIIS: error= 6.03D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -54.3890244412694 IErMin= 4 ErrMin= 6.03D-03
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ErrMax= 6.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-04 BMatP= 5.85D-03
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IDIUse=3 WtCom= 9.40D-01 WtEn= 6.03D-02
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Coeff-Com: -0.624D-01 0.171D+00-0.657D-01 0.957D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.587D-01 0.161D+00-0.617D-01 0.959D+00
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Gap= 0.270 Goal= None Shift= 0.000
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RMSDP=1.12D-03 MaxDP=1.10D-02 DE=-8.98D-03 OVMax= 1.46D-02
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Cycle 5 Pass 1 IDiag 1:
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E= -54.3897629573152 Delta-E= -0.000738516046 Rises=F Damp=F
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DIIS: error= 2.23D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -54.3897629573152 IErMin= 5 ErrMin= 2.23D-03
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ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-05 BMatP= 4.69D-04
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IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02
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Coeff-Com: -0.245D-01 0.480D-01 0.111D+00-0.736D+00 0.160D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.239D-01 0.470D-01 0.108D+00-0.719D+00 0.159D+01
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Gap= 0.269 Goal= None Shift= 0.000
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RMSDP=3.81D-04 MaxDP=3.54D-03 DE=-7.39D-04 OVMax= 5.02D-03
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Cycle 6 Pass 1 IDiag 1:
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E= -54.3898575788374 Delta-E= -0.000094621522 Rises=F Damp=F
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DIIS: error= 7.41D-04 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -54.3898575788374 IErMin= 6 ErrMin= 7.41D-04
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ErrMax= 7.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 6.17D-05
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IDIUse=3 WtCom= 9.93D-01 WtEn= 7.41D-03
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Coeff-Com: -0.586D-02 0.125D-01 0.170D-01-0.249D+00 0.401D+00 0.825D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.582D-02 0.124D-01 0.169D-01-0.247D+00 0.398D+00 0.826D+00
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Gap= 0.268 Goal= None Shift= 0.000
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RMSDP=1.62D-04 MaxDP=1.62D-03 DE=-9.46D-05 OVMax= 2.12D-03
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Cycle 7 Pass 1 IDiag 1:
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|
E= -54.3898698985448 Delta-E= -0.000012319707 Rises=F Damp=F
|
|
DIIS: error= 1.91D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -54.3898698985448 IErMin= 7 ErrMin= 1.91D-04
|
|
ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 7.17D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03
|
|
Coeff-Com: -0.665D-03 0.139D-02-0.537D-03 0.274D-02-0.174D-01-0.220D+00
|
|
Coeff-Com: 0.123D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.663D-03 0.139D-02-0.536D-03 0.273D-02-0.173D-01-0.220D+00
|
|
Coeff: 0.123D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=4.77D-05 MaxDP=4.78D-04 DE=-1.23D-05 OVMax= 6.34D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -54.3898707195333 Delta-E= -0.000000820989 Rises=F Damp=F
|
|
DIIS: error= 2.07D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -54.3898707195333 IErMin= 8 ErrMin= 2.07D-05
|
|
ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-09 BMatP= 4.62D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.104D-03 0.237D-03-0.259D-04-0.374D-02 0.339D-02 0.189D-01
|
|
Coeff-Com: -0.725D-01 0.105D+01
|
|
Coeff: -0.104D-03 0.237D-03-0.259D-04-0.374D-02 0.339D-02 0.189D-01
|
|
Coeff: -0.725D-01 0.105D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=4.77D-06 MaxDP=4.78D-05 DE=-8.21D-07 OVMax= 6.35D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -54.3898707288343 Delta-E= -0.000000009301 Rises=F Damp=F
|
|
DIIS: error= 3.48D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -54.3898707288343 IErMin= 9 ErrMin= 3.48D-06
|
|
ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 5.37D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.577D-07 0.271D-06-0.942D-05 0.906D-04-0.181D-03 0.173D-02
|
|
Coeff-Com: 0.249D-02-0.300D+00 0.130D+01
|
|
Coeff: -0.577D-07 0.271D-06-0.942D-05 0.906D-04-0.181D-03 0.173D-02
|
|
Coeff: 0.249D-02-0.300D+00 0.130D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=9.39D-07 MaxDP=9.41D-06 DE=-9.30D-09 OVMax= 1.26D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -54.3898707290977 Delta-E= -0.000000000263 Rises=F Damp=F
|
|
DIIS: error= 2.26D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -54.3898707290977 IErMin=10 ErrMin= 2.26D-09
|
|
ErrMax= 2.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-17 BMatP= 1.50D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.429D-08-0.779D-08 0.261D-07-0.178D-06-0.753D-06 0.766D-05
|
|
Coeff-Com: 0.319D-04-0.220D-03-0.215D-02 0.100D+01
|
|
Coeff: 0.429D-08-0.779D-08 0.261D-07-0.178D-06-0.753D-06 0.766D-05
|
|
Coeff: 0.319D-04-0.220D-03-0.215D-02 0.100D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=5.18D-10 MaxDP=4.68D-09 DE=-2.63D-10 OVMax= 6.95D-09
|
|
|
|
SCF Done: E(ROHF) = -54.3898707291 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.52D-09 -V/T= 2.0005
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.436348272799D+01 PE=-1.282685966885D+02 EE= 1.951524323136D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 3.7500, after 3.7500
|
|
Leave Link 502 at Fri Apr 5 14:13:48 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
|
|
Range of M.O.s used for correlation: 1 23
|
|
NBasis= 23 NAE= 5 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 23 NOA= 5 NOB= 2 NVA= 18 NVB= 21
|
|
Singles contribution to E2= -0.2098144942D-02
|
|
Leave Link 801 at Fri Apr 5 14:13:49 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33379833
|
|
LASXX= 3250 LTotXX= 3250 LenRXX= 3250
|
|
LTotAB= 4131 MaxLAS= 37375 LenRXY= 37375
|
|
NonZer= 41860 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 761521
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 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.
|
|
ModeAB= 2 MOrb= 2 LenV= 33379833
|
|
LASXX= 1504 LTotXX= 1504 LenRXX= 14950
|
|
LTotAB= 1185 MaxLAS= 14950 LenRXY= 1185
|
|
NonZer= 16744 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 737031
|
|
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 = 0.6727301275D-02 E2= -0.2324732842D-01
|
|
alpha-beta T2 = 0.1624848705D-01 E2= -0.5396325569D-01
|
|
beta-beta T2 = 0.2487218331D-05 E2= -0.4416175855D-04
|
|
ANorm= 0.1012114029D+01
|
|
E2 = -0.7935289082D-01 EUMP2 = -0.54469223619913D+02
|
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
|
E(PUHF)= -0.54389870729D+02 E(PMP2)= -0.54469223620D+02
|
|
Leave Link 804 at Fri Apr 5 14:13:49 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=862803.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
MP4(R+Q)= 0.16681623D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.6352821D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0780369929
|
|
E3= -0.15352718D-01 EROMP3= -0.54484576338D+02
|
|
E4(SDQ)= -0.24124539D-02 ROMP4(SDQ)= -0.54486988791D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.78013261E-01 E(Corr)= -54.467883990
|
|
NORM(A)= 0.10116342D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 9.4354407D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0799268854
|
|
DE(Corr)= -0.93088044E-01 E(CORR)= -54.482958773 Delta=-1.51D-02
|
|
NORM(A)= 0.10122619D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 8.5610290D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0910799713
|
|
DE(Corr)= -0.93478341E-01 E(CORR)= -54.483349070 Delta=-3.90D-04
|
|
NORM(A)= 0.10166561D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 3.1535725D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1088525874
|
|
DE(Corr)= -0.95945038E-01 E(CORR)= -54.485815767 Delta=-2.47D-03
|
|
NORM(A)= 0.10257044D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 5.6999013D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1005807297
|
|
DE(Corr)= -0.99756783E-01 E(CORR)= -54.489627512 Delta=-3.81D-03
|
|
NORM(A)= 0.10211983D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 1.6009946D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0973147833
|
|
DE(Corr)= -0.98017229E-01 E(CORR)= -54.487887958 Delta= 1.74D-03
|
|
NORM(A)= 0.10195860D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 1.8606802D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0973463447
|
|
DE(Corr)= -0.97327301E-01 E(CORR)= -54.487198030 Delta= 6.90D-04
|
|
NORM(A)= 0.10196071D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 9.6887792D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0973317380
|
|
DE(Corr)= -0.97335269E-01 E(CORR)= -54.487205998 Delta=-7.97D-06
|
|
NORM(A)= 0.10195989D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 8.8166451D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0973315097
|
|
DE(Corr)= -0.97331578E-01 E(CORR)= -54.487202307 Delta= 3.69D-06
|
|
NORM(A)= 0.10195987D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.7617224D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0973314782
|
|
DE(Corr)= -0.97331485E-01 E(CORR)= -54.487202214 Delta= 9.28D-08
|
|
NORM(A)= 0.10195987D+01
|
|
CI/CC converged in 10 iterations to DelEn= 9.28D-08 Conv= 1.00D-07 ErrA1= 2.76D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.73D-02
|
|
Time for triples= 7.32 seconds.
|
|
T4(CCSD)= -0.13476717D-02
|
|
T5(CCSD)= 0.34520738D-04
|
|
CCSD(T)= -0.54488515365D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 14:14:26 2019, MaxMem= 33554432 cpu: 11.2
|
|
(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)
|
|
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G)
|
|
(EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
|
|
(T2G) (EG)
|
|
The electronic state is 4-A1G.
|
|
Alpha occ. eigenvalues -- -15.68018 -1.15372 -0.56756 -0.56756 -0.56756
|
|
Alpha virt. eigenvalues -- 0.13897 0.15587 0.15587 0.15587 0.65044
|
|
Alpha virt. eigenvalues -- 0.65044 0.65044 0.65044 0.65044 1.03165
|
|
Alpha virt. eigenvalues -- 1.03165 1.03165 1.29474 2.38339 2.38339
|
|
Alpha virt. eigenvalues -- 2.38339 2.38339 2.38339
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -15.68018 -1.15372 -0.56756 -0.56756 -0.56756
|
|
1 1 N 1S 0.99768 -0.22189 0.00000 0.00000 0.00000
|
|
2 2S 0.01415 0.50590 0.00000 0.00000 0.00000
|
|
3 3S -0.00490 0.56136 0.00000 0.00000 0.00000
|
|
4 4S 0.00126 0.01785 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.67906 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.67906
|
|
7 5PZ 0.00000 0.00000 0.00000 0.67906 0.00000
|
|
8 6PX 0.00000 0.00000 0.44517 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.44517
|
|
10 6PZ 0.00000 0.00000 0.00000 0.44517 0.00000
|
|
11 7PX 0.00000 0.00000 0.03346 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.03346
|
|
13 7PZ 0.00000 0.00000 0.00000 0.03346 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
|
Eigenvalues -- 0.13897 0.15587 0.15587 0.15587 0.65044
|
|
1 1 N 1S 0.07683 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.07010 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.89756 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.45535 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.14930 0.00000
|
|
6 5PY 0.00000 0.00000 -0.14930 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.14930 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.38461 0.00000
|
|
9 6PY 0.00000 0.00000 -0.38461 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.38461 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 1.15717 0.00000
|
|
12 7PY 0.00000 0.00000 1.15717 0.00000 0.00000
|
|
13 7PZ 0.00000 1.15717 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02319
|
|
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 -0.02154
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.74438
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.69147
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (T1U)--V
|
|
Eigenvalues -- 0.65044 0.65044 0.65044 0.65044 1.03165
|
|
1 1 N 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 0.00000 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 -0.98540
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.34755
|
|
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 -0.51498
|
|
14 8D 0 0.00000 0.00000 0.00000 0.02154 0.00000
|
|
15 8D+1 -0.03165 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.03165 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.02319 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.03165 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.69147 0.00000
|
|
20 9D+1 1.01599 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 1.01599 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.74438 0.00000
|
|
23 9D-2 0.00000 0.00000 1.01599 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 1.03165 1.03165 1.29474 2.38339 2.38339
|
|
1 1 N 1S 0.00000 0.00000 0.03378 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.80227 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.32819 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.86432 0.00000 0.00000
|
|
5 5PX 0.00000 -0.98540 0.00000 0.00000 0.00000
|
|
6 5PY -0.98540 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 1.34755 0.00000 0.00000 0.00000
|
|
9 6PY 1.34755 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.51498 0.00000 0.00000 0.00000
|
|
12 7PY -0.51498 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 1.14742 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 1.16753
|
|
17 8D+2 0.00000 0.00000 0.00000 0.21578 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.56619 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.57612
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.10647 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
(T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 2.38339 2.38339 2.38339
|
|
1 1 N 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 0.00000 -0.21578
|
|
15 8D+1 0.00000 1.16753 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 1.14742
|
|
18 8D-2 1.16753 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.10647
|
|
20 9D+1 0.00000 -0.57612 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.56619
|
|
23 9D-2 -0.57612 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04460
|
|
2 2S -0.09813 0.25613
|
|
3 3S -0.12945 0.28392 0.31515
|
|
4 4S -0.00270 0.00905 0.01001 0.00032
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.46112
|
|
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 0.30230
|
|
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 0.02272
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.46112
|
|
7 5PZ 0.00000 0.46112
|
|
8 6PX 0.00000 0.00000 0.19817
|
|
9 6PY 0.30230 0.00000 0.00000 0.19817
|
|
10 6PZ 0.00000 0.30230 0.00000 0.00000 0.19817
|
|
11 7PX 0.00000 0.00000 0.01489 0.00000 0.00000
|
|
12 7PY 0.02272 0.00000 0.00000 0.01489 0.00000
|
|
13 7PZ 0.00000 0.02272 0.00000 0.00000 0.01489
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00112
|
|
12 7PY 0.00000 0.00112
|
|
13 7PZ 0.00000 0.00000 0.00112
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04460
|
|
2 2S -0.09813 0.25613
|
|
3 3S -0.12945 0.28392 0.31515
|
|
4 4S -0.00270 0.00905 0.01001 0.00032
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
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
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.08920
|
|
2 2S -0.04247 0.51226
|
|
3 3S -0.04705 0.45157 0.63030
|
|
4 4S -0.00039 0.00726 0.01488 0.00064
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.46112
|
|
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 0.15785
|
|
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 0.00325
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.46112
|
|
7 5PZ 0.00000 0.46112
|
|
8 6PX 0.00000 0.00000 0.19817
|
|
9 6PY 0.15785 0.00000 0.00000 0.19817
|
|
10 6PZ 0.00000 0.15785 0.00000 0.00000 0.19817
|
|
11 7PX 0.00000 0.00000 0.00870 0.00000 0.00000
|
|
12 7PY 0.00325 0.00000 0.00000 0.00870 0.00000
|
|
13 7PZ 0.00000 0.00325 0.00000 0.00000 0.00870
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00112
|
|
12 7PY 0.00000 0.00112
|
|
13 7PZ 0.00000 0.00000 0.00112
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.99929 0.99964 0.99964 0.00000
|
|
2 2S 0.92861 0.46431 0.46431 0.00000
|
|
3 3S 1.04970 0.52485 0.52485 0.00000
|
|
4 4S 0.02239 0.01120 0.01120 0.00000
|
|
5 5PX 0.62222 0.62222 0.00000 0.62222
|
|
6 5PY 0.62222 0.62222 0.00000 0.62222
|
|
7 5PZ 0.62222 0.62222 0.00000 0.62222
|
|
8 6PX 0.36472 0.36472 0.00000 0.36472
|
|
9 6PY 0.36472 0.36472 0.00000 0.36472
|
|
10 6PZ 0.36472 0.36472 0.00000 0.36472
|
|
11 7PX 0.01307 0.01307 0.00000 0.01307
|
|
12 7PY 0.01307 0.01307 0.00000 0.01307
|
|
13 7PZ 0.01307 0.01307 0.00000 0.01307
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 N 7.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 N 3.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 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 N 0.000000 3.000000
|
|
Electronic spatial extent (au): <R**2>= 12.1724
|
|
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= -5.4574 YY= -5.4574 ZZ= -5.4574
|
|
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):
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|
XXXX= -4.8348 YYYY= -4.8348 ZZZZ= -4.8348 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.6116 XXZZ= -1.6116 YYZZ= -1.6116
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.282685967235D+02 KE= 5.436348272799D+01
|
|
Symmetry AG KE= 4.876696478166D+01
|
|
Symmetry B1G KE= 1.852870834529D-61
|
|
Symmetry B2G KE= 2.215541236216D-61
|
|
Symmetry B3G KE= 1.344081468581D-61
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 1.865505982110D+00
|
|
Symmetry B2U KE= 1.865505982110D+00
|
|
Symmetry B3U KE= 1.865505982110D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -15.680179 22.155506
|
|
2 (A1G)--O -1.153722 2.227976
|
|
3 (T1U)--O -0.567555 1.865506
|
|
4 (T1U)--O -0.567555 1.865506
|
|
5 (T1U)--O -0.567555 1.865506
|
|
6 (A1G)--V 0.138967 0.370486
|
|
7 (T1U)--V 0.155869 0.263434
|
|
8 (T1U)--V 0.155869 0.263434
|
|
9 (T1U)--V 0.155869 0.263434
|
|
10 (EG)--V 0.650441 0.792061
|
|
11 (T2G)--V 0.650441 0.792061
|
|
12 (T2G)--V 0.650441 0.792061
|
|
13 (T2G)--V 0.650441 0.792061
|
|
14 (EG)--V 0.650441 0.792061
|
|
15 (T1U)--V 1.031651 2.776905
|
|
16 (T1U)--V 1.031651 2.776905
|
|
17 (T1U)--V 1.031651 2.776905
|
|
18 (A1G)--V 1.294742 3.075623
|
|
19 (EG)--V 2.383392 3.291873
|
|
20 (T2G)--V 2.383392 3.291873
|
|
21 (T2G)--V 2.383392 3.291873
|
|
22 (T2G)--V 2.383392 3.291873
|
|
23 (EG)--V 2.383392 3.291873
|
|
Total kinetic energy from orbitals= 5.996000067432D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 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 N(14) 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 Fri Apr 5 14:14:26 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\N1(4)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
|
|
nt\\G2\\0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.3898707\MP2
|
|
=-54.4692236\MP3=-54.4845763\PUHF=-54.3898707\PMP2-0=-54.4692236\MP4SD
|
|
Q=-54.4869888\CCSD=-54.4872022\CCSD(T)=-54.4885154\RMSD=5.182e-10\PG=O
|
|
H [O(N1)]\\@
|
|
|
|
|
|
ON A CLEAR DISK YOU CAN SEEK FOREVER.
|
|
Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 14:14:26 2019.
|