927 lines
50 KiB
Plaintext
927 lines
50 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HF.inp
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Output=HF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39922.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39923.
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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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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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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 Mon Mar 25 23:59:38 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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F
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H 1 R
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Variables:
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R 0.91946
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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= 19 1
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AtmWgt= 18.9984033 1.0078250
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.7928460
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AtZNuc= 9.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:59:39 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 9 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.919458
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---------------------------------------------------------------------
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Stoichiometry FH
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Framework group C*V[C*(HF)]
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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 9 0 0.000000 0.000000 0.091946
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2 1 0 0.000000 0.000000 -0.827512
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
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Leave Link 202 at Mon Mar 25 23:59:39 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 F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
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0.1471000000D+05 0.7229535153D-03
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0.2207000000D+04 0.5569055564D-02
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0.5028000000D+03 0.2834429748D-01
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0.1426000000D+03 0.1067956983D+00
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0.4647000000D+02 0.2878097307D+00
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0.1670000000D+02 0.4517054881D+00
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0.6356000000D+01 0.2668829077D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841
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0.1471000000D+05 0.9329717475D-05
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0.5028000000D+03 0.3153039638D-03
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0.1426000000D+03 -0.3125687006D-02
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0.4647000000D+02 -0.1184270573D-01
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0.1670000000D+02 -0.1257376908D+00
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0.6356000000D+01 -0.9650219096D-01
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0.1316000000D+01 0.1094036315D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841
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0.3897000000D+00 0.1000000000D+01
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Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.173752367841
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0.2267000000D+02 0.6483402149D-01
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0.4977000000D+01 0.3405353598D+00
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0.1347000000D+01 0.7346464068D+00
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Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.173752367841
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0.3471000000D+00 0.1000000000D+01
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Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.173752367841
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0.1640000000D+01 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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 5 beta electrons
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nuclear repulsion energy 5.1797855257 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 Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0
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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= 1.00D-01 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 Mon Mar 25 23:59:39 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 Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+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= -100.010653721365
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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) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868752.
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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= -99.9892018526272
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DIIS: error= 4.60D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -99.9892018526272 IErMin= 1 ErrMin= 4.60D-02
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ErrMax= 4.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-02 BMatP= 5.88D-02
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IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-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= 0.737 Goal= None Shift= 0.000
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GapD= 0.737 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=8.34D-03 MaxDP=7.55D-02 OVMax= 7.12D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -100.011245736168 Delta-E= -0.022043883541 Rises=F Damp=F
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DIIS: error= 2.04D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -100.011245736168 IErMin= 2 ErrMin= 2.04D-02
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ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.88D-02
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IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01
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Coeff-Com: 0.304D+00 0.696D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.242D+00 0.758D+00
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Gap= 0.822 Goal= None Shift= 0.000
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RMSDP=3.53D-03 MaxDP=2.74D-02 DE=-2.20D-02 OVMax= 2.25D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -100.018998202636 Delta-E= -0.007752466468 Rises=F Damp=F
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DIIS: error= 4.27D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -100.018998202636 IErMin= 3 ErrMin= 4.27D-03
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ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 1.44D-02
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IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02
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Coeff-Com: -0.242D-01 0.114D+00 0.910D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.232D-01 0.109D+00 0.914D+00
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Gap= 0.810 Goal= None Shift= 0.000
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RMSDP=5.88D-04 MaxDP=6.20D-03 DE=-7.75D-03 OVMax= 6.35D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -100.019304303508 Delta-E= -0.000306100873 Rises=F Damp=F
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DIIS: error= 4.06D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -100.019304303508 IErMin= 4 ErrMin= 4.06D-04
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ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 4.46D-04
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IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03
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Coeff-Com: 0.427D-02-0.516D-01-0.264D+00 0.131D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.426D-02-0.514D-01-0.263D+00 0.131D+01
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Gap= 0.812 Goal= None Shift= 0.000
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RMSDP=1.22D-04 MaxDP=9.11D-04 DE=-3.06D-04 OVMax= 1.41D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -100.019312221159 Delta-E= -0.000007917650 Rises=F Damp=F
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DIIS: error= 9.24D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -100.019312221159 IErMin= 5 ErrMin= 9.24D-05
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ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.59D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01
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Coeff: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01
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Gap= 0.812 Goal= None Shift= 0.000
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RMSDP=2.56D-05 MaxDP=1.94D-04 DE=-7.92D-06 OVMax= 3.32D-04
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Cycle 6 Pass 1 IDiag 1:
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E= -100.019312509591 Delta-E= -0.000000288433 Rises=F Damp=F
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DIIS: error= 1.57D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -100.019312509591 IErMin= 6 ErrMin= 1.57D-05
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ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.40D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01
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Coeff: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01
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Gap= 0.812 Goal= None Shift= 0.000
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RMSDP=5.55D-06 MaxDP=3.50D-05 DE=-2.88D-07 OVMax= 6.44D-05
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Cycle 7 Pass 1 IDiag 1:
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E= -100.019312517928 Delta-E= -0.000000008337 Rises=F Damp=F
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DIIS: error= 8.77D-07 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -100.019312517928 IErMin= 7 ErrMin= 8.77D-07
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ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 4.24D-09
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00
|
|
Coeff-Com: 0.121D+01
|
|
Coeff: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00
|
|
Coeff: 0.121D+01
|
|
Gap= 0.812 Goal= None Shift= 0.000
|
|
RMSDP=1.52D-07 MaxDP=9.41D-07 DE=-8.34D-09 OVMax= 1.33D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -100.019312517938 Delta-E= -0.000000000009 Rises=F Damp=F
|
|
DIIS: error= 5.55D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -100.019312517938 IErMin= 8 ErrMin= 5.55D-08
|
|
ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 9.38D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01
|
|
Coeff-Com: -0.191D+00 0.117D+01
|
|
Coeff: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01
|
|
Coeff: -0.191D+00 0.117D+01
|
|
Gap= 0.812 Goal= None Shift= 0.000
|
|
RMSDP=1.86D-08 MaxDP=1.10D-07 DE=-9.24D-12 OVMax= 1.39D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -100.019312517938 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 4.08D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -100.019312517938 IErMin= 9 ErrMin= 4.08D-09
|
|
ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 4.57D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02
|
|
Coeff-Com: 0.226D-01-0.181D+00 0.116D+01
|
|
Coeff: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02
|
|
Coeff: 0.226D-01-0.181D+00 0.116D+01
|
|
Gap= 0.812 Goal= None Shift= 0.000
|
|
RMSDP=1.61D-09 MaxDP=1.12D-08 DE=-8.53D-14 OVMax= 1.31D-08
|
|
|
|
SCF Done: E(ROHF) = -100.019312518 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.16D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.000206182568D+02 PE=-2.506902900701D+02 EE= 4.547057376965D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.88D-05
|
|
Largest core mixing into a valence orbital is 1.62D-05
|
|
Largest valence mixing into a core orbital is 4.88D-05
|
|
Largest core mixing into a valence orbital is 1.62D-05
|
|
Range of M.O.s used for correlation: 2 19
|
|
NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14
|
|
Singles contribution to E2= -0.2871143662D-17
|
|
Leave Link 801 at Mon Mar 25 23:59:40 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= 4 LenV= 33384276
|
|
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
|
|
LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120
|
|
NonZer= 16848 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 738443
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(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= 4 LenV= 33384276
|
|
LASXX= 2427 LTotXX= 2427 LenRXX= 15120
|
|
LTotAB= 1937 MaxLAS= 15120 LenRXY= 1937
|
|
NonZer= 16848 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 737953
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(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 = 0.5237088800D-02 E2= -0.2675430997D-01
|
|
alpha-beta T2 = 0.2933578049D-01 E2= -0.1482255077D+00
|
|
beta-beta T2 = 0.5237088800D-02 E2= -0.2675430997D-01
|
|
ANorm= 0.1019710723D+01
|
|
E2 = -0.2017341277D+00 EUMP2 = -0.10022104664560D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022104665D+03
|
|
Leave Link 804 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.38783306D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0837147D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2007517593
|
|
E3= -0.28911551D-02 EROMP3= -0.10022393780D+03
|
|
E4(SDQ)= -0.21853067D-02 ROMP4(SDQ)= -0.10022612311D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20074695 E(Corr)= -100.22005947
|
|
NORM(A)= 0.10195159D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2038797D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2010669722
|
|
DE(Corr)= -0.20348077 E(CORR)= -100.22279329 Delta=-2.73D-03
|
|
NORM(A)= 0.10195336D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.0939843D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2045974358
|
|
DE(Corr)= -0.20377924 E(CORR)= -100.22309175 Delta=-2.98D-04
|
|
NORM(A)= 0.10203810D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.5413089D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2091856915
|
|
DE(Corr)= -0.20559985 E(CORR)= -100.22491237 Delta=-1.82D-03
|
|
NORM(A)= 0.10222947D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.4459279D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2064011553
|
|
DE(Corr)= -0.20820067 E(CORR)= -100.22751319 Delta=-2.60D-03
|
|
NORM(A)= 0.10210737D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.0349109D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2069130797
|
|
DE(Corr)= -0.20661898 E(CORR)= -100.22593150 Delta= 1.58D-03
|
|
NORM(A)= 0.10212861D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1698185D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2069176658
|
|
DE(Corr)= -0.20691885 E(CORR)= -100.22623137 Delta=-3.00D-04
|
|
NORM(A)= 0.10212879D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.3277128D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2069179605
|
|
DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta= 8.83D-07
|
|
NORM(A)= 0.10212882D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.6466752D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2069179565
|
|
DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta=-1.65D-10
|
|
NORM(A)= 0.10212882D+01
|
|
CI/CC converged in 9 iterations to DelEn=-1.65D-10 Conv= 1.00D-07 ErrA1= 5.65D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.71D-02
|
|
Time for triples= 1.35 seconds.
|
|
T4(CCSD)= -0.20467045D-02
|
|
T5(CCSD)= 0.12111088D-03
|
|
CCSD(T)= -0.10022815608D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 3.5
|
|
(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) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864
|
|
Alpha virt. eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645
|
|
Alpha virt. eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460
|
|
Alpha virt. eigenvalues -- 4.00460 4.27795 4.27795 5.05277
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864
|
|
1 1 F 1S 0.99707 -0.22407 -0.05535 0.00000 0.00000
|
|
2 2S 0.01455 0.48196 0.11343 0.00000 0.00000
|
|
3 3S -0.00277 0.48170 0.28840 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.66441
|
|
5 4PY 0.00000 0.00000 0.00000 0.66441 0.00000
|
|
6 4PZ -0.00109 -0.06219 0.55564 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.47536
|
|
8 5PY 0.00000 0.00000 0.00000 0.47536 0.00000
|
|
9 5PZ 0.00055 0.00680 0.30031 0.00000 0.00000
|
|
10 6D 0 -0.00005 0.00541 -0.01804 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01226
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.01226 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 0.00017 0.17336 -0.38685 0.00000 0.00000
|
|
16 2S 0.00059 0.00561 -0.04046 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.03393
|
|
18 3PY 0.00000 0.00000 0.00000 0.03393 0.00000
|
|
19 3PZ -0.00036 0.04502 -0.05722 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645
|
|
1 1 F 1S 0.06410 0.02784 0.00000 0.00000 0.05460
|
|
2 2S -0.06448 -0.12137 0.00000 0.00000 -0.22912
|
|
3 3S -0.66826 0.13956 0.00000 0.00000 -0.58570
|
|
4 4PX 0.00000 0.00000 0.00000 0.84793 0.00000
|
|
5 4PY 0.00000 0.00000 0.84793 0.00000 0.00000
|
|
6 4PZ 0.21891 0.37028 0.00000 0.00000 -0.64595
|
|
7 5PX 0.00000 0.00000 0.00000 -0.74900 0.00000
|
|
8 5PY 0.00000 0.00000 -0.74900 0.00000 0.00000
|
|
9 5PZ 0.33707 0.19447 0.00000 0.00000 1.61563
|
|
10 6D 0 -0.00825 0.07368 0.00000 0.00000 0.02034
|
|
11 6D+1 0.00000 0.00000 0.00000 0.02227 0.00000
|
|
12 6D-1 0.00000 0.00000 0.02227 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 0.08868 1.27665 0.00000 0.00000 1.07857
|
|
16 2S 1.26330 -0.90961 0.00000 0.00000 0.11601
|
|
17 3PX 0.00000 0.00000 0.00000 -0.44066 0.00000
|
|
18 3PY 0.00000 0.00000 -0.44066 0.00000 0.00000
|
|
19 3PZ 0.01807 -0.32487 0.00000 0.00000 0.51442
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460
|
|
1 1 F 1S 0.00000 0.00000 0.04715 0.04492 0.00000
|
|
2 2S 0.00000 0.00000 -1.67755 -0.24014 0.00000
|
|
3 3S 0.00000 0.00000 2.39683 -0.97195 0.00000
|
|
4 4PX 0.39619 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.39619 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.02237 0.75669 0.00000
|
|
7 5PX -0.86283 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 -0.86283 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.71459 0.28860 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.07626 0.07829 0.00000
|
|
11 6D+1 -0.07885 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.07885 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 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 -0.70236 0.76956 0.00000
|
|
16 2S 0.00000 0.00000 -0.54110 0.27734 0.00000
|
|
17 3PX 0.97782 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.97782 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 -0.34576 1.40390 0.00000
|
|
16 17 18 19
|
|
V V V V
|
|
Eigenvalues -- 4.00460 4.27795 4.27795 5.05277
|
|
1 1 F 1S 0.00000 0.00000 0.00000 -0.03230
|
|
2 2S 0.00000 0.00000 0.00000 -0.29933
|
|
3 3S 0.00000 0.00000 0.00000 1.45839
|
|
4 4PX 0.00000 0.00000 0.03127 0.00000
|
|
5 4PY 0.00000 0.03127 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.20973
|
|
7 5PX 0.00000 0.00000 -0.17788 0.00000
|
|
8 5PY 0.00000 -0.17788 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.96799
|
|
10 6D 0 0.00000 0.00000 0.00000 1.16564
|
|
11 6D+1 0.00000 0.00000 1.03490 0.00000
|
|
12 6D-1 0.00000 1.03490 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 -1.41246
|
|
16 2S 0.00000 0.00000 0.00000 -0.14760
|
|
17 3PX 0.00000 0.00000 0.39251 0.00000
|
|
18 3PY 0.00000 0.39251 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 -0.93949
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.04741
|
|
2 2S -0.09976 0.24536
|
|
3 3S -0.12666 0.26483 0.31521
|
|
4 4PX 0.00000 0.00000 0.00000 0.44144
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144
|
|
6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583
|
|
9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000
|
|
10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815
|
|
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 -0.01727 0.03968 -0.02806 0.00000 0.00000
|
|
16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254
|
|
19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.31260
|
|
7 5PX 0.00000 0.22596
|
|
8 5PY 0.00000 0.00000 0.22596
|
|
9 5PZ 0.16644 0.00000 0.00000 0.09023
|
|
10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035
|
|
11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00583 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 -0.22573 0.00000 0.00000 -0.11499 0.00792
|
|
16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076
|
|
17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000
|
|
19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128
|
|
11 12 13 14 15
|
|
11 6D+1 0.00015
|
|
12 6D-1 0.00000 0.00015
|
|
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 0.17971
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.01663
|
|
17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994
|
|
16 17 18 19
|
|
16 2S 0.00167
|
|
17 3PX 0.00000 0.00115
|
|
18 3PY 0.00000 0.00000 0.00115
|
|
19 3PZ 0.00257 0.00000 0.00000 0.00530
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.04741
|
|
2 2S -0.09976 0.24536
|
|
3 3S -0.12666 0.26483 0.31521
|
|
4 4PX 0.00000 0.00000 0.00000 0.44144
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144
|
|
6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583
|
|
9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000
|
|
10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815
|
|
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 -0.01727 0.03968 -0.02806 0.00000 0.00000
|
|
16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254
|
|
19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.31260
|
|
7 5PX 0.00000 0.22596
|
|
8 5PY 0.00000 0.00000 0.22596
|
|
9 5PZ 0.16644 0.00000 0.00000 0.09023
|
|
10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035
|
|
11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00583 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 -0.22573 0.00000 0.00000 -0.11499 0.00792
|
|
16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076
|
|
17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000
|
|
19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128
|
|
11 12 13 14 15
|
|
11 6D+1 0.00015
|
|
12 6D-1 0.00000 0.00015
|
|
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 0.17971
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.01663
|
|
17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994
|
|
16 17 18 19
|
|
16 2S 0.00167
|
|
17 3PX 0.00000 0.00115
|
|
18 3PY 0.00000 0.00000 0.00115
|
|
19 3PZ 0.00257 0.00000 0.00000 0.00530
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.09483
|
|
2 2S -0.04617 0.49072
|
|
3 3S -0.04687 0.41818 0.63042
|
|
4 4PX 0.00000 0.00000 0.00000 0.88288
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.88288
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.30973 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.30973
|
|
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 -0.00160 0.02180 -0.02760 0.00000 0.00000
|
|
16 2S 0.00018 -0.00116 -0.01066 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00793 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00793
|
|
19 3PZ -0.00146 0.01360 0.00464 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.62520
|
|
7 5PX 0.00000 0.45193
|
|
8 5PY 0.00000 0.00000 0.45193
|
|
9 5PZ 0.16322 0.00000 0.00000 0.18046
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
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 0.10649 0.00000 0.00000 0.14239 0.00260
|
|
16 2S 0.00364 0.00000 0.00000 0.00807 0.00002
|
|
17 3PX 0.00000 0.01343 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.01343 0.00000 0.00000
|
|
19 3PZ 0.02381 0.00000 0.00000 0.00588 0.00037
|
|
11 12 13 14 15
|
|
11 6D+1 0.00030
|
|
12 6D-1 0.00000 0.00030
|
|
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 0.35941
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.02277
|
|
17 3PX 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19
|
|
16 2S 0.00334
|
|
17 3PX 0.00000 0.00230
|
|
18 3PY 0.00000 0.00000 0.00230
|
|
19 3PZ 0.00000 0.00000 0.00000 0.01060
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.99890 0.99945 0.99945 0.00000
|
|
2 2S 0.89698 0.44849 0.44849 0.00000
|
|
3 3S 0.96811 0.48406 0.48406 0.00000
|
|
4 4PX 1.20054 0.60027 0.60027 0.00000
|
|
5 4PY 1.20054 0.60027 0.60027 0.00000
|
|
6 4PZ 0.92236 0.46118 0.46118 0.00000
|
|
7 5PX 0.77509 0.38755 0.38755 0.00000
|
|
8 5PY 0.77509 0.38755 0.38755 0.00000
|
|
9 5PZ 0.50002 0.25001 0.25001 0.00000
|
|
10 6D 0 0.00371 0.00185 0.00185 0.00000
|
|
11 6D+1 0.00050 0.00025 0.00025 0.00000
|
|
12 6D-1 0.00050 0.00025 0.00025 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 0.62626 0.31313 0.31313 0.00000
|
|
16 2S 0.02620 0.01310 0.01310 0.00000
|
|
17 3PX 0.02386 0.01193 0.01193 0.00000
|
|
18 3PY 0.02386 0.01193 0.01193 0.00000
|
|
19 3PZ 0.05745 0.02873 0.02873 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 F 8.908223 0.334135
|
|
2 H 0.334135 0.423506
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F -0.242358 0.000000
|
|
2 H 0.242358 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 13.2230
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.9545 Tot= 1.9545
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.3923 YY= -5.3923 ZZ= -3.3463
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.6820 YY= -0.6820 ZZ= 1.3640
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9233 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1519 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1519 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -2.8972 YYYY= -2.8972 ZZZZ= -2.5358 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -0.9657 XXZZ= -1.1828 YYZZ= -1.1828
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.179785525706D+00 E-N=-2.506902900343D+02 KE= 1.000206182568D+02
|
|
Symmetry A1 KE= 8.740340598163D+01
|
|
Symmetry A2 KE= 0.000000000000D+00
|
|
Symmetry B1 KE= 6.308606137561D+00
|
|
Symmetry B2 KE= 6.308606137561D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -26.278172 37.249749
|
|
2 O -1.582585 3.752887
|
|
3 O -0.746217 2.699067
|
|
4 O -0.628644 3.154303
|
|
5 O -0.628644 3.154303
|
|
6 V 0.183316 0.859974
|
|
7 V 0.807627 2.428379
|
|
8 V 1.411045 4.145891
|
|
9 V 1.411045 4.145891
|
|
10 V 1.416455 3.353221
|
|
11 V 1.604438 2.453603
|
|
12 V 1.604438 2.453603
|
|
13 V 2.134336 5.090780
|
|
14 V 2.492095 4.882785
|
|
15 V 4.004602 5.740000
|
|
16 V 4.004602 5.740000
|
|
17 V 4.277949 6.012654
|
|
18 V 4.277949 6.012654
|
|
19 V 5.052770 7.001679
|
|
Total kinetic energy from orbitals= 1.000206182568D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 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 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1H1\LOOS\25-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Vers
|
|
ion=ES64L-G09RevD.01\State=1-SG\HF=-100.0193125\MP2=-100.2210466\MP3=-
|
|
100.2239378\PUHF=-100.0193125\PMP2-0=-100.2210466\MP4SDQ=-100.2261231\
|
|
CCSD=-100.2262305\CCSD(T)=-100.2281561\RMSD=1.611e-09\PG=C*V [C*(H1F1)
|
|
]\\@
|
|
|
|
|
|
LEARN FROM YESTERDAY,
|
|
LIVE FOR TODAY,
|
|
LOOK TO TOMORROW,
|
|
REST THIS AFTERNOON.
|
|
|
|
-- SNOOPY
|
|
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:59:48 2019.
|