934 lines
50 KiB
Plaintext
934 lines
50 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH.inp
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Output=NH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2827.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2828.
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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 13:46:59 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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N
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H 1 RNH
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Variables:
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RNH 1.04473
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 14 1
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AtmWgt= 14.0030740 1.0078250
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NucSpn= 2 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000
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NMagM= 0.4037610 2.7928460
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AtZNuc= 7.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 13:46:59 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 7 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.044733
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---------------------------------------------------------------------
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Stoichiometry HN(3)
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Framework group C*V[C*(HN)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.130592
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2 1 0 0.000000 0.000000 -0.914141
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
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Leave Link 202 at Wed Mar 27 13:46:59 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: 2 primitive shells out of 27 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 0.246782359255
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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 0.246782359255
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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 0.246782359255
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.246782359255
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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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.246782359255
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.246782359255
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0.8170000000D+00 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.727476514787
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.727476514787
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.727476514787
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0.7270000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 10 symmetry adapted basis functions of A1 symmetry.
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There are 1 symmetry adapted basis functions of A2 symmetry.
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There are 4 symmetry adapted basis functions of B1 symmetry.
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There are 4 symmetry adapted basis functions of B2 symmetry.
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19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 3.5456343097 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 13:47:00 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= 19 RedAO= T EigKep= 9.67D-02 NBF= 10 1 4 4
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NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
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Leave Link 302 at Wed Mar 27 13:47:00 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 13:47:00 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 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= -54.8328927127313
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG)
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The electronic state of the initial guess is 3-SG.
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Leave Link 401 at Wed Mar 27 13:47:00 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=868738.
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IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
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LenX= 33522678 LenY= 33521796
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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= 190 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= -54.9526876666317
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DIIS: error= 3.19D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -54.9526876666317 IErMin= 1 ErrMin= 3.19D-02
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ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 1.75D-02
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IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-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= 0.309 Goal= None Shift= 0.000
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GapD= 0.309 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=2.90D-03 MaxDP=3.62D-02 OVMax= 2.96D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -54.9556865630105 Delta-E= -0.002998896379 Rises=F Damp=T
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DIIS: error= 1.75D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -54.9556865630105 IErMin= 2 ErrMin= 1.75D-02
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ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 1.75D-02
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IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
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Coeff-Com: -0.104D+01 0.204D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.856D+00 0.186D+01
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Gap= 0.308 Goal= None Shift= 0.000
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RMSDP=1.93D-03 MaxDP=2.07D-02 DE=-3.00D-03 OVMax= 1.04D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -54.9593394745026 Delta-E= -0.003652911492 Rises=F Damp=F
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DIIS: error= 1.62D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -54.9593394745026 IErMin= 3 ErrMin= 1.62D-03
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ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 4.93D-03
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IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02
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Coeff-Com: -0.142D+00 0.227D+00 0.915D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.139D+00 0.223D+00 0.916D+00
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Gap= 0.307 Goal= None Shift= 0.000
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RMSDP=3.78D-04 MaxDP=4.29D-03 DE=-3.65D-03 OVMax= 4.70D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -54.9594186332545 Delta-E= -0.000079158752 Rises=F Damp=F
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DIIS: error= 4.75D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -54.9594186332545 IErMin= 4 ErrMin= 4.75D-04
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ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 5.67D-05
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IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03
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Coeff-Com: 0.121D+00-0.229D+00-0.238D+00 0.135D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.121D+00-0.228D+00-0.237D+00 0.134D+01
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Gap= 0.308 Goal= None Shift= 0.000
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RMSDP=2.23D-04 MaxDP=2.09D-03 DE=-7.92D-05 OVMax= 2.13D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -54.9594290226650 Delta-E= -0.000010389410 Rises=F Damp=F
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DIIS: error= 1.27D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -54.9594290226650 IErMin= 5 ErrMin= 1.27D-04
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ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.85D-06
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
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Coeff-Com: 0.363D-01-0.671D-01-0.587D-01 0.353D+00 0.737D+00
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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: 0.362D-01-0.670D-01-0.586D-01 0.352D+00 0.737D+00
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Gap= 0.308 Goal= None Shift= 0.000
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RMSDP=1.85D-05 MaxDP=1.19D-04 DE=-1.04D-05 OVMax= 1.47D-04
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Cycle 6 Pass 1 IDiag 1:
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E= -54.9594292005545 Delta-E= -0.000000177889 Rises=F Damp=F
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DIIS: error= 3.18D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -54.9594292005545 IErMin= 6 ErrMin= 3.18D-05
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ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.06D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01
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Coeff: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01
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Gap= 0.308 Goal= None Shift= 0.000
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RMSDP=1.23D-05 MaxDP=7.93D-05 DE=-1.78D-07 OVMax= 1.07D-04
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Cycle 7 Pass 1 IDiag 1:
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E= -54.9594292309158 Delta-E= -0.000000030361 Rises=F Damp=F
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DIIS: error= 2.39D-06 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -54.9594292309158 IErMin= 7 ErrMin= 2.39D-06
|
|
ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 3.23D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00
|
|
Coeff-Com: 0.110D+01
|
|
Coeff: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00
|
|
Coeff: 0.110D+01
|
|
Gap= 0.308 Goal= None Shift= 0.000
|
|
RMSDP=1.45D-06 MaxDP=8.41D-06 DE=-3.04D-08 OVMax= 1.36D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -54.9594292312252 Delta-E= -0.000000000309 Rises=F Damp=F
|
|
DIIS: error= 3.03D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -54.9594292312252 IErMin= 8 ErrMin= 3.03D-07
|
|
ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.44D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01
|
|
Coeff-Com: -0.110D+00 0.112D+01
|
|
Coeff: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01
|
|
Coeff: -0.110D+00 0.112D+01
|
|
Gap= 0.308 Goal= None Shift= 0.000
|
|
RMSDP=2.08D-07 MaxDP=1.21D-06 DE=-3.09D-10 OVMax= 1.66D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -54.9594292312306 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 2.46D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -54.9594292312306 IErMin= 9 ErrMin= 2.46D-08
|
|
ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 2.65D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02
|
|
Coeff-Com: 0.200D-02-0.110D+00 0.111D+01
|
|
Coeff: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02
|
|
Coeff: 0.200D-02-0.110D+00 0.111D+01
|
|
Gap= 0.308 Goal= None Shift= 0.000
|
|
RMSDP=6.67D-09 MaxDP=5.42D-08 DE=-5.43D-12 OVMax= 4.50D-08
|
|
|
|
SCF Done: E(ROHF) = -54.9594292312 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.67D-08 -V/T= 2.0007
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.491840535845D+01 PE=-1.365127814383D+02 EE= 2.308931253892D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 13:47:01 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
Range of M.O.s used for correlation: 1 19
|
|
NBasis= 19 NAE= 5 NBE= 3 NFC= 0 NFV= 0
|
|
NROrb= 19 NOA= 5 NOB= 3 NVA= 14 NVB= 16
|
|
Singles contribution to E2= -0.4284906647D-02
|
|
Leave Link 801 at Wed Mar 27 13:47:01 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= 33383648
|
|
LASXX= 3529 LTotXX= 3529 LenRXX= 3529
|
|
LTotAB= 4680 MaxLAS= 19950 LenRXY= 19950
|
|
NonZer= 22230 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 744375
|
|
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= 3 LenV= 33383648
|
|
LASXX= 2436 LTotXX= 2436 LenRXX= 11970
|
|
LTotAB= 1731 MaxLAS= 11970 LenRXY= 1731
|
|
NonZer= 13338 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 734597
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6307742623D-02 E2= -0.2259532034D-01
|
|
alpha-beta T2 = 0.2382881767D-01 E2= -0.8286385395D-01
|
|
beta-beta T2 = 0.8290522543D-03 E2= -0.2983650147D-02
|
|
ANorm= 0.1016432882D+01
|
|
E2 = -0.1127277311D+00 EUMP2 = -0.55072156962311D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.54959429231D+02 E(PMP2)= -0.55072156962D+02
|
|
Leave Link 804 at Wed Mar 27 13:47:01 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=840442.
|
|
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= 190 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= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
MP4(R+Q)= 0.18448040D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1172009D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1110703845
|
|
E3= -0.16758486D-01 EROMP3= -0.55088915448D+02
|
|
E4(SDQ)= -0.21559943D-02 ROMP4(SDQ)= -0.55091071442D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11104307 E(Corr)= -55.070472296
|
|
NORM(A)= 0.10158708D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.0992294D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1130848308
|
|
DE(Corr)= -0.12752763 E(CORR)= -55.086956864 Delta=-1.65D-02
|
|
NORM(A)= 0.10164890D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.0000913D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1202086035
|
|
DE(Corr)= -0.12792327 E(CORR)= -55.087352506 Delta=-3.96D-04
|
|
NORM(A)= 0.10189653D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 6.3287938D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1434228328
|
|
DE(Corr)= -0.12949544 E(CORR)= -55.088924666 Delta=-1.57D-03
|
|
NORM(A)= 0.10295267D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 5.9004900D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1318712489
|
|
DE(Corr)= -0.13455641 E(CORR)= -55.093985643 Delta=-5.06D-03
|
|
NORM(A)= 0.10238817D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 2.2519982D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1321968366
|
|
DE(Corr)= -0.13209137 E(CORR)= -55.091520604 Delta= 2.47D-03
|
|
NORM(A)= 0.10240621D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 5.2450544D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1321712316
|
|
DE(Corr)= -0.13217514 E(CORR)= -55.091604367 Delta=-8.38D-05
|
|
NORM(A)= 0.10240460D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.8674522D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1321679608
|
|
DE(Corr)= -0.13216751 E(CORR)= -55.091596737 Delta= 7.63D-06
|
|
NORM(A)= 0.10240440D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 6.6931540D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1321667801
|
|
DE(Corr)= -0.13216701 E(CORR)= -55.091596241 Delta= 4.96D-07
|
|
NORM(A)= 0.10240433D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.3654115D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1321667105
|
|
DE(Corr)= -0.13216666 E(CORR)= -55.091595887 Delta= 3.54D-07
|
|
NORM(A)= 0.10240434D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 4.9547036D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1321666961
|
|
DE(Corr)= -0.13216672 E(CORR)= -55.091595951 Delta=-6.47D-08
|
|
NORM(A)= 0.10240434D+01
|
|
CI/CC converged in 11 iterations to DelEn=-6.47D-08 Conv= 1.00D-07 ErrA1= 4.95D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.97D-02
|
|
Time for triples= 0.73 seconds.
|
|
T4(CCSD)= -0.16012527D-02
|
|
T5(CCSD)= -0.10748697D-04
|
|
CCSD(T)= -0.55093207953D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 13:47:08 2019, MaxMem= 33554432 cpu: 2.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG)
|
|
The electronic state is 3-SG.
|
|
Alpha occ. eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899
|
|
Alpha virt. eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656
|
|
Alpha virt. eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827
|
|
Alpha virt. eigenvalues -- 2.17965 2.43244 2.43244 3.12584
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899
|
|
1 1 N 1S 0.99750 -0.20003 -0.08814 0.00000 0.00000
|
|
2 2S 0.01457 0.43922 0.19166 0.00000 0.00000
|
|
3 3S -0.00357 0.42432 0.39212 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.65767
|
|
5 4PY 0.00000 0.00000 0.00000 0.65767 0.00000
|
|
6 4PZ -0.00209 -0.11419 0.47858 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.47584
|
|
8 5PY 0.00000 0.00000 0.00000 0.47584 0.00000
|
|
9 5PZ 0.00055 -0.02268 0.29836 0.00000 0.00000
|
|
10 6D 0 0.00070 0.00918 -0.02859 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02147
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.02147 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00079 0.26667 -0.34739 0.00000 0.00000
|
|
16 2S 0.00097 0.03131 -0.12118 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.02253
|
|
18 3PY 0.00000 0.00000 0.00000 0.02253 0.00000
|
|
19 3PZ -0.00115 0.04070 -0.02155 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656
|
|
1 1 N 1S 0.07354 0.03817 0.00000 0.00000 0.04264
|
|
2 2S -0.07318 -0.11161 0.00000 0.00000 -0.35960
|
|
3 3S -1.00153 0.02954 0.00000 0.00000 -0.23462
|
|
4 4PX 0.00000 0.00000 -0.96889 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 -0.96889 0.00000
|
|
6 4PZ 0.24961 0.28115 0.00000 0.00000 -0.82738
|
|
7 5PX 0.00000 0.00000 1.07656 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 1.07656 0.00000
|
|
9 5PZ 0.61841 0.40164 0.00000 0.00000 1.39218
|
|
10 6D 0 -0.02650 0.17361 0.00000 0.00000 -0.03825
|
|
11 6D+1 0.00000 0.00000 0.00320 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00320 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.05184 1.27445 0.00000 0.00000 0.37144
|
|
16 2S 1.63831 -0.77364 0.00000 0.00000 0.49346
|
|
17 3PX 0.00000 0.00000 -0.02527 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 -0.02527 0.00000
|
|
19 3PZ 0.03470 -0.22238 0.00000 0.00000 0.26736
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827
|
|
1 1 N 1S 0.02176 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -1.66360 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 2.58042 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 -0.06212 0.00000 0.00000
|
|
5 4PY 0.00000 -0.06212 0.00000 0.00000 0.00000
|
|
6 4PZ 0.10053 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 -0.27597 0.00000 0.00000
|
|
8 5PY 0.00000 -0.27597 0.00000 0.00000 0.00000
|
|
9 5PZ -0.88367 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00614 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.33827 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.33827 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
15 2 H 1S -0.39496 0.00000 0.00000 0.00000 0.00000
|
|
16 2S -1.07091 0.00000 0.00000 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.86675 0.00000 0.00000
|
|
18 3PY 0.00000 0.86675 0.00000 0.00000 0.00000
|
|
19 3PZ -0.29932 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19
|
|
V V V V
|
|
Eigenvalues -- 2.17965 2.43244 2.43244 3.12584
|
|
1 1 N 1S 0.01495 0.00000 0.00000 0.05773
|
|
2 2S -0.54871 0.00000 0.00000 -0.11058
|
|
3 3S -0.01648 0.00000 0.00000 -1.54905
|
|
4 4PX 0.00000 0.00000 -0.01232 0.00000
|
|
5 4PY 0.00000 -0.01232 0.00000 0.00000
|
|
6 4PZ 0.63244 0.00000 0.00000 0.68642
|
|
7 5PX 0.00000 0.00000 -0.24322 0.00000
|
|
8 5PY 0.00000 -0.24322 0.00000 0.00000
|
|
9 5PZ -0.18717 0.00000 0.00000 1.05051
|
|
10 6D 0 0.43677 0.00000 0.00000 -1.32854
|
|
11 6D+1 0.00000 0.00000 1.03556 0.00000
|
|
12 6D-1 0.00000 1.03556 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.04403 0.00000 0.00000 1.72234
|
|
16 2S 0.25030 0.00000 0.00000 0.54438
|
|
17 3PX 0.00000 0.00000 0.76776 0.00000
|
|
18 3PY 0.00000 0.76776 0.00000 0.00000
|
|
19 3PZ 0.98569 0.00000 0.00000 1.36815
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04280
|
|
2 2S -0.09022 0.22986
|
|
3 3S -0.12301 0.26147 0.33382
|
|
4 4PX 0.00000 0.00000 0.00000 0.43253
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253
|
|
6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31295 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31295
|
|
9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000
|
|
10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01412 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01412
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000
|
|
16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.01482 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01482
|
|
19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.24208
|
|
7 5PX 0.00000 0.22643
|
|
8 5PY 0.00000 0.00000 0.22643
|
|
9 5PZ 0.14538 0.00000 0.00000 0.08954
|
|
10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090
|
|
11 6D+1 0.00000 -0.01022 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.01022 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238
|
|
16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375
|
|
17 3PX 0.00000 0.01072 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.01072 0.00000 0.00000
|
|
19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099
|
|
11 12 13 14 15
|
|
11 6D+1 0.00046
|
|
12 6D-1 0.00000 0.00046
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.05045
|
|
17 3PX -0.00048 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 -0.00048 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834
|
|
16 17 18 19
|
|
16 2S 0.01567
|
|
17 3PX 0.00000 0.00051
|
|
18 3PY 0.00000 0.00000 0.00051
|
|
19 3PZ 0.00388 0.00000 0.00000 0.00212
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04280
|
|
2 2S -0.09022 0.22986
|
|
3 3S -0.12301 0.26147 0.33382
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000
|
|
10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000
|
|
16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.24208
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.14538 0.00000 0.00000 0.08954
|
|
10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238
|
|
16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.05045
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834
|
|
16 17 18 19
|
|
16 2S 0.01567
|
|
17 3PX 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00388 0.00000 0.00000 0.00212
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.08559
|
|
2 2S -0.03905 0.45972
|
|
3 3S -0.04471 0.41586 0.66764
|
|
4 4PX 0.00000 0.00000 0.00000 0.43253
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.16341 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16341
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00221 0.03027 -0.02167 0.00000 0.00000
|
|
16 2S 0.00080 -0.00757 -0.04695 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00282 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00282
|
|
19 3PZ -0.00138 0.01145 0.00563 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.48416
|
|
7 5PX 0.00000 0.22643
|
|
8 5PY 0.00000 0.00000 0.22643
|
|
9 5PZ 0.15182 0.00000 0.00000 0.17907
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00180
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.12348 0.00000 0.00000 0.13301 0.00764
|
|
16 2S 0.01777 0.00000 0.00000 0.03375 0.00034
|
|
17 3PX 0.00000 0.00363 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00363 0.00000 0.00000
|
|
19 3PZ 0.01210 0.00000 0.00000 0.00154 0.00043
|
|
11 12 13 14 15
|
|
11 6D+1 0.00046
|
|
12 6D-1 0.00000 0.00046
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38359
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.06910
|
|
17 3PX 0.00018 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19
|
|
16 2S 0.03133
|
|
17 3PX 0.00000 0.00051
|
|
18 3PY 0.00000 0.00000 0.00051
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00424
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.99904 0.99952 0.99952 0.00000
|
|
2 2S 0.87068 0.43534 0.43534 0.00000
|
|
3 3S 0.97580 0.48790 0.48790 0.00000
|
|
4 4PX 0.59875 0.59875 0.00000 0.59875
|
|
5 4PY 0.59875 0.59875 0.00000 0.59875
|
|
6 4PZ 0.78932 0.39466 0.39466 0.00000
|
|
7 5PX 0.39347 0.39347 0.00000 0.39347
|
|
8 5PY 0.39347 0.39347 0.00000 0.39347
|
|
9 5PZ 0.49919 0.24960 0.24960 0.00000
|
|
10 6D 0 0.01021 0.00510 0.00510 0.00000
|
|
11 6D+1 0.00064 0.00064 0.00000 0.00064
|
|
12 6D-1 0.00064 0.00064 0.00000 0.00064
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.72319 0.36159 0.36159 0.00000
|
|
16 2S 0.09856 0.04928 0.04928 0.00000
|
|
17 3PX 0.00714 0.00714 0.00000 0.00714
|
|
18 3PY 0.00714 0.00714 0.00000 0.00714
|
|
19 3PZ 0.03401 0.01700 0.01700 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 6.818300 0.311664
|
|
2 H 0.311664 0.558371
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 1.972462 0.013262
|
|
2 H 0.013262 0.001015
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.129965 1.985723
|
|
2 H 0.129965 0.014277
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 16.6535
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.6409 Tot= 1.6409
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.0679 YY= -6.0679 ZZ= -5.6764
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.1305 YY= -0.1305 ZZ= 0.2610
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1735 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.3058 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.3058 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -4.8226 YYYY= -4.8226 ZZZZ= -7.9448 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.6075 XXZZ= -2.3773 YYZZ= -2.3773
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.545634309682D+00 E-N=-1.365127814073D+02 KE= 5.491840535845D+01
|
|
Symmetry A1 KE= 5.130872548119D+01
|
|
Symmetry A2 KE= 2.810154492295D-51
|
|
Symmetry B1 KE= 1.804839938631D+00
|
|
Symmetry B2 KE= 1.804839938631D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.633719 22.146396
|
|
2 O -1.150071 1.931122
|
|
3 O -0.579062 1.576845
|
|
4 O -0.528990 1.804840
|
|
5 O -0.528990 1.804840
|
|
6 V 0.190409 0.713724
|
|
7 V 0.742539 1.852146
|
|
8 V 0.900029 2.677568
|
|
9 V 0.900029 2.677568
|
|
10 V 0.956559 2.509906
|
|
11 V 1.226417 2.724758
|
|
12 V 1.428357 1.984100
|
|
13 V 1.428357 1.984100
|
|
14 V 1.968265 2.859500
|
|
15 V 1.968265 2.859500
|
|
16 V 2.179650 3.396850
|
|
17 V 2.432441 3.177893
|
|
18 V 2.432441 3.177893
|
|
19 V 3.125843 4.600905
|
|
Total kinetic energy from orbitals= 5.852808523571D+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
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.120353 1.120353 -2.240706
|
|
2 Atom -0.106700 -0.106700 0.213399
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -2.2407 -86.419 -30.836 -28.826 0.0000 0.0000 1.0000
|
|
1 N(14) Bbb 1.1204 43.210 15.418 14.413 0.0000 1.0000 0.0000
|
|
Bcc 1.1204 43.210 15.418 14.413 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.1067 -56.930 -20.314 -18.990 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb -0.1067 -56.930 -20.314 -18.990 0.0000 1.0000 0.0000
|
|
Bcc 0.2134 113.860 40.628 37.980 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 13:47:08 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\H1N1(3)\LOOS\27-Mar-201
|
|
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2
|
|
\\0,3\N\H,1,1.0447328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9594
|
|
292\MP2=-55.072157\MP3=-55.0889154\PUHF=-54.9594292\PMP2-0=-55.072157\
|
|
MP4SDQ=-55.0910714\CCSD=-55.091596\CCSD(T)=-55.093208\RMSD=6.668e-09\P
|
|
G=C*V [C*(H1N1)]\\@
|
|
|
|
|
|
SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME.
|
|
|
|
-- RABELAIS
|
|
Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 13:47:08 2019.
|