635 lines
35 KiB
Plaintext
635 lines
35 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Na.inp
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Output=Na.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10249.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10250.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ 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=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Wed Apr 3 23:40:38 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 = 2
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Na
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 23
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AtmWgt= 22.9897697
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 10.4000000
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NMagM= 2.2175200
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AtZNuc= 11.0000000
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Leave Link 101 at Wed Apr 3 23:40:38 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 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Na(2)
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Framework group OH[O(Na)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Apr 3 23:40:39 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: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 13 primitive shells out of 69 were deleted.
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.4230000000D+06 0.1806633663D-04
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0.6334000000D+05 0.1404653610D-03
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0.1441000000D+05 0.7386234306D-03
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0.4077000000D+04 0.3112606613D-02
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0.1328000000D+04 0.1121093439D-01
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0.4786000000D+03 0.3529193050D-01
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0.1862000000D+03 0.9601527433D-01
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0.7692000000D+02 0.2137976842D+00
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0.3332000000D+02 0.3488089869D+00
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0.1500000000D+02 0.3247361511D+00
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0.6869000000D+01 0.1126787738D+00
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0.2683000000D+01 0.6708051710D-02
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Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1441000000D+05 0.1412362109D-05
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0.1328000000D+04 -0.1329351083D-05
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0.4786000000D+03 -0.2421566066D-03
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0.1862000000D+03 -0.1498404072D-02
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0.7692000000D+02 -0.9903755099D-02
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0.3332000000D+02 -0.3757682336D-01
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0.1500000000D+02 -0.1008063813D+00
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0.6869000000D+01 -0.1978746630D-01
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0.2683000000D+01 0.4137681560D+00
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0.1109000000D+01 0.6841266772D+00
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Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1328000000D+04 0.3268366361D-05
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0.4786000000D+03 -0.8866438771D-05
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0.7692000000D+02 -0.2997176206D-03
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0.3332000000D+02 -0.5982616368D-03
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0.1500000000D+02 -0.2569340336D-02
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0.6869000000D+01 0.9374788683D-03
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0.2683000000D+01 -0.1634511811D-02
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0.1109000000D+01 -0.2472541237D-01
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0.6015000000D-01 0.1007247249D+01
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.4540000000D+00 0.1000000000D+01
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Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.2382000000D-01 0.1000000000D+01
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Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.7416600000D-02 0.1000000000D+01
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Atom Na1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.2433000000D+03 0.2245300678D-02
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0.5739000000D+02 0.1741063875D-01
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0.1810000000D+02 0.7746117816D-01
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0.6575000000D+01 0.2192470596D+00
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0.2521000000D+01 0.3787666021D+00
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0.9607000000D+00 0.3952199963D+00
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0.3512000000D+00 0.1605649911D+00
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Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.5739000000D+02 -0.1016218231D-03
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0.1810000000D+02 -0.4568732466D-03
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0.6575000000D+01 -0.4473652440D-02
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0.2521000000D+01 -0.5107454228D-02
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0.9607000000D+00 -0.3275057616D-01
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0.3512000000D+00 -0.1846024484D-01
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0.9827000000D-01 0.1019243986D+01
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Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.3734000000D-01 0.1000000000D+01
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Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1500000000D-01 0.1000000000D+01
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Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.7416600000D-02 0.1000000000D+01
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Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1367000000D+00 0.1000000000D+01
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Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.6360000000D-01 0.1000000000D+01
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Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.2413344000D-01 0.1000000000D+01
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Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
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0.1397000000D+00 0.1000000000D+01
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Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
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0.7015854000D-01 0.1000000000D+01
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There are 15 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 12 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 9 symmetry adapted basis functions of B2U symmetry.
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There are 9 symmetry adapted basis functions of B3U symmetry.
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50 basis functions, 123 primitive gaussians, 59 cartesian basis functions
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6 alpha electrons 5 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Apr 3 23:40:39 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= 50 RedAO= T EigKep= 8.75D-02 NBF= 12 3 3 3 2 9 9 9
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
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Leave Link 302 at Wed Apr 3 23:40:39 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 Apr 3 23:40:39 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -161.634074843327
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U)
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(A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
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(T1U) (T1U) (T1U) (A1G)
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The electronic state of the initial guess is 2-A1G.
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|
|
Leave Link 401 at Wed Apr 3 23:40:39 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
|
Restricted open shell SCF:
|
||
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
|
Integral symmetry usage will be decided dynamically.
|
||
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2834187.
|
||
|
|
IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
|
||
|
|
LenX= 33302248 LenY= 33298326
|
||
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
|
Requested convergence on energy=1.00D-06.
|
||
|
|
No special actions if energy rises.
|
||
|
|
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
|
||
|
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
|
E= -161.846857863656
|
||
|
|
DIIS: error= 6.87D-02 at cycle 1 NSaved= 1.
|
||
|
|
NSaved= 1 IEnMin= 1 EnMin= -161.846857863656 IErMin= 1 ErrMin= 6.87D-02
|
||
|
|
ErrMax= 6.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 3.11D-02
|
||
|
|
IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01
|
||
|
|
Coeff-Com: 0.100D+01
|
||
|
|
Coeff-En: 0.100D+01
|
||
|
|
Coeff: 0.100D+01
|
||
|
|
Gap= 0.077 Goal= None Shift= 0.000
|
||
|
|
GapD= 0.077 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||
|
|
Damping current iteration by 2.50D-01
|
||
|
|
RMSDP=3.03D-03 MaxDP=5.95D-02 OVMax= 2.21D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -161.849626457718 Delta-E= -0.002768594062 Rises=F Damp=T
|
||
|
|
DIIS: error= 5.14D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -161.849626457718 IErMin= 2 ErrMin= 5.14D-02
|
||
|
|
ErrMax= 5.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 3.11D-02
|
||
|
|
IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01
|
||
|
|
Coeff-Com: -0.294D+01 0.394D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.143D+01 0.243D+01
|
||
|
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.49D-03 MaxDP=4.39D-02 DE=-2.77D-03 OVMax= 4.34D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -161.857788592106 Delta-E= -0.008162134388 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.73D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -161.857788592106 IErMin= 3 ErrMin= 2.73D-03
|
||
|
|
ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 1.73D-02
|
||
|
|
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02
|
||
|
|
Coeff-Com: -0.158D+01 0.212D+01 0.464D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.154D+01 0.206D+01 0.479D+00
|
||
|
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.59D-04 MaxDP=3.20D-02 DE=-8.16D-03 OVMax= 1.61D-02
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -161.857933353629 Delta-E= -0.000144761523 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.47D-03 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -161.857933353629 IErMin= 4 ErrMin= 1.47D-03
|
||
|
|
ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 5.39D-05
|
||
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
|
||
|
|
Coeff-Com: -0.404D+00 0.535D+00-0.869D+00 0.174D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.398D+00 0.527D+00-0.856D+00 0.173D+01
|
||
|
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
|
RMSDP=7.79D-04 MaxDP=3.12D-02 DE=-1.45D-04 OVMax= 1.47D-02
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -161.857993436016 Delta-E= -0.000060082387 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.51D-04 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -161.857993436016 IErMin= 5 ErrMin= 3.51D-04
|
||
|
|
ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 1.52D-05
|
||
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03
|
||
|
|
Coeff-Com: -0.454D-01 0.613D-01-0.427D-01-0.238D+00 0.127D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.453D-01 0.611D-01-0.425D-01-0.237D+00 0.126D+01
|
||
|
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.57D-04 MaxDP=1.06D-02 DE=-6.01D-05 OVMax= 4.90D-03
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -161.857997990485 Delta-E= -0.000004554469 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.60D-05 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -161.857997990485 IErMin= 6 ErrMin= 3.60D-05
|
||
|
|
ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 9.85D-07
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.990D-02-0.133D-01 0.905D-02 0.189D-01-0.276D+00 0.125D+01
|
||
|
|
Coeff: 0.990D-02-0.133D-01 0.905D-02 0.189D-01-0.276D+00 0.125D+01
|
||
|
|
Gap= 0.063 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.47D-05 MaxDP=1.46D-03 DE=-4.55D-06 OVMax= 6.40D-04
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -161.857998034599 Delta-E= -0.000000044115 Rises=F Damp=F
|
||
|
|
DIIS: error= 8.00D-06 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -161.857998034599 IErMin= 7 ErrMin= 8.00D-06
|
||
|
|
ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 1.08D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.142D-02 0.191D-02-0.882D-03 0.149D-02 0.394D-01-0.138D+00
|
||
|
|
Coeff-Com: 0.110D+01
|
||
|
|
Coeff: -0.142D-02 0.191D-02-0.882D-03 0.149D-02 0.394D-01-0.138D+00
|
||
|
|
Coeff: 0.110D+01
|
||
|
|
Gap= 0.063 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.77D-06 MaxDP=2.85D-04 DE=-4.41D-08 OVMax= 1.27D-04
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -161.857998036518 Delta-E= -0.000000001919 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.15D-06 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -161.857998036518 IErMin= 8 ErrMin= 1.15D-06
|
||
|
|
ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-12 BMatP= 4.55D-10
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.132D-04 0.174D-04-0.434D-04-0.350D-04-0.878D-03-0.163D-02
|
||
|
|
Coeff-Com: 0.667D-01 0.936D+00
|
||
|
|
Coeff: -0.132D-04 0.174D-04-0.434D-04-0.350D-04-0.878D-03-0.163D-02
|
||
|
|
Coeff: 0.667D-01 0.936D+00
|
||
|
|
Gap= 0.063 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.66D-07 MaxDP=3.63D-05 DE=-1.92D-09 OVMax= 1.64D-05
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -161.857998036562 Delta-E= -0.000000000043 Rises=F Damp=F
|
||
|
|
DIIS: error= 8.26D-09 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -161.857998036562 IErMin= 9 ErrMin= 8.26D-09
|
||
|
|
ErrMax= 8.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-16 BMatP= 9.77D-12
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.100D-05 0.137D-05-0.526D-06-0.109D-04 0.125D-03-0.446D-03
|
||
|
|
Coeff-Com: -0.402D-02-0.451D-01 0.105D+01
|
||
|
|
Coeff: -0.100D-05 0.137D-05-0.526D-06-0.109D-04 0.125D-03-0.446D-03
|
||
|
|
Coeff: -0.402D-02-0.451D-01 0.105D+01
|
||
|
|
Gap= 0.063 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.98D-09 MaxDP=2.09D-07 DE=-4.34D-11 OVMax= 9.36D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -161.857998037 A.U. after 9 cycles
|
||
|
|
NFock= 9 Conv=0.50D-08 -V/T= 2.0000
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 1.618565229865D+02 PE=-3.897304103939D+02 EE= 6.601588937084D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
|
Leave Link 502 at Wed Apr 3 23:40:41 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
DSYEVD-2 returned Info= 101 IAlg= 4 N= 50 NDim= 50 NE2= 670683 trying DSYEV.
|
||
|
|
Largest valence mixing into a core orbital is 2.42D-04
|
||
|
|
Largest core mixing into a valence orbital is 6.79D-05
|
||
|
|
Range of M.O.s used for correlation: 6 50
|
||
|
|
NBasis= 50 NAE= 6 NBE= 5 NFC= 5 NFV= 0
|
||
|
|
NROrb= 45 NOA= 1 NOB= 0 NVA= 44 NVB= 45
|
||
|
|
*** There is no correlation energy for this system ***
|
||
|
|
Singles contribution to E2= -0.2304419798D-11
|
||
|
|
Leave Link 801 at Wed Apr 3 23:40:41 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 2 MOrb= 1 LenV= 33263300
|
||
|
|
LASXX= 5722 LTotXX= 5722 LenRXX= 5722
|
||
|
|
LTotAB= 6311 MaxLAS= 79650 LenRXY= 79650
|
||
|
|
NonZer= 86400 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 806268
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||
|
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
ANorm= 0.1000000000D+01
|
||
|
|
E2 = -0.2304419798D-11 EUMP2 = -0.16185799803656D+03
|
||
|
|
Leave Link 804 at Wed Apr 3 23:40:42 2019, MaxMem= 33554432 cpu: 0.9
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 33554432.
|
||
|
|
Frozen-core window: NFC= 5 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=2763196.
|
||
|
|
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
Illegal file or unit passed to FileIO.
|
||
|
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140292473347960
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||
|
|
defal = F LstWrd = 6225920 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0 0 0 5 7 15
|
||
|
|
Base 4411375 4390912 5242880 4915200 4128768 4915504
|
||
|
|
End 4456448 4404474 6225920 4915504 4128952 4920922
|
||
|
|
End1 4456448 4404474 6225920 4915504 4128952 4920922
|
||
|
|
Wr Pntr 4411375 4390912 5242880 4915200 4128768 4920922
|
||
|
|
Rd Pntr 4411698 4390912 5242880 4915504 4128952 4920922
|
||
|
|
Length 45073 13562 983040 304 184 5418
|
||
|
|
|
||
|
|
Number 16 25 30 110 201 203
|
||
|
|
Base 4128952 3997696 4980736 4063232 4915200 4128768
|
||
|
|
End 4135079 3997740 4980780 4063276 4920922 4208418
|
||
|
|
End1 4135079 4063232 5046272 4128768 4980736 4259840
|
||
|
|
Wr Pntr 4128952 3997696 4980780 4063232 4915200 4128768
|
||
|
|
Rd Pntr 4135079 3997740 4980780 4063232 4915200 4128768
|
||
|
|
Length 6127 44 44 44 5722 79650
|
||
|
|
|
||
|
|
Number 501 502 503 507 508 514
|
||
|
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||
|
|
End 459752 725076 983044 1048598 2621470 2819323
|
||
|
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||
|
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||
|
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||
|
|
Length 1000 4180 4 22 30 1275
|
||
|
|
|
||
|
|
Number 515 516 517 518 520 521
|
||
|
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
End 2757612 2690801 3014706 2952945 2424842 1638435
|
||
|
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||
|
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
Length 5100 3825 50 3825 10 35
|
||
|
|
|
||
|
|
Number 522 523 524 526 528 530
|
||
|
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||
|
|
End 3145828 3080292 3344836 3410372 3474683 3540219
|
||
|
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||
|
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||
|
|
Rd Pntr 3145828 3080192 3342336 3407872 3473408 3538944
|
||
|
|
Length 100 100 2500 2500 1275 1275
|
||
|
|
|
||
|
|
Number 532 534 536 538 540 545
|
||
|
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||
|
|
End 3736827 3212539 3802363 3867899 3934660 4456476
|
||
|
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||
|
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||
|
|
Rd Pntr 3735552 3211264 3802363 3867899 3932160 4456448
|
||
|
|
Length 1275 1275 1275 1275 2500 28
|
||
|
|
|
||
|
|
Number 547 548 549 551 552 559
|
||
|
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||
|
|
End 4587620 4657556 4720617 1376294 1245205 1900546
|
||
|
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||
|
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||
|
|
Rd Pntr 4587610 4653056 4718592 1376256 1245184 1900544
|
||
|
|
Length 100 4500 2025 38 21 2
|
||
|
|
|
||
|
|
Number 561 562 563 564 565 569
|
||
|
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
End 1441793 1185754 3604530 3670066 2163456 4325378
|
||
|
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||
|
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
Length 1 6106 50 50 768 2
|
||
|
|
|
||
|
|
Number 571 577 579 580 581 582
|
||
|
|
Base 4410100 2097152 1310720 1769472 1835008 2031616
|
||
|
|
End 4411375 2097204 1310728 1770344 1835952 2031766
|
||
|
|
End1 4411375 2162688 1376256 1835008 1900544 2097152
|
||
|
|
Wr Pntr 4410100 2097152 1310720 1769472 1835008 2031616
|
||
|
|
Rd Pntr 4410100 2097152 1310720 1769472 1835008 2031616
|
||
|
|
Length 1275 52 8 872 944 150
|
||
|
|
|
||
|
|
Number 583 584 598 600 603 605
|
||
|
|
Base 1966080 2228224 786432 5177344 2490368 2555904
|
||
|
|
End 1966082 2228230 786434 5178414 2490369 2555905
|
||
|
|
End1 2031616 2293760 851968 5242880 2555904 2621440
|
||
|
|
Wr Pntr 1966080 2228224 786432 5177344 2490368 2555904
|
||
|
|
Rd Pntr 1966080 2228224 786432 5177344 2490368 2555904
|
||
|
|
Length 2 6 2 1070 1 1
|
||
|
|
|
||
|
|
Number 606 607 619 634 670 674
|
||
|
|
Base 3276800 4521984 2293760 4404474 1703936 1114112
|
||
|
|
End 3276900 4522074 2293957 4410100 1704354 1114153
|
||
|
|
End1 3342336 4587520 2359296 4410100 1769472 1179648
|
||
|
|
Wr Pntr 3276800 4521984 2293760 4404474 1703936 1114112
|
||
|
|
Rd Pntr 3276800 4521984 2293760 4410100 1703936 1114112
|
||
|
|
Length 100 90 197 5626 418 41
|
||
|
|
|
||
|
|
Number 685 694 695 698 752 760
|
||
|
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||
|
|
End 2886084 4784218 2359355 1572870 4849673 4264840
|
||
|
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||
|
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||
|
|
Rd Pntr 2883584 4784128 2359296 1572864 4849673 4259840
|
||
|
|
Length 2500 90 59 6 9 5000
|
||
|
|
|
||
|
|
Number 761 989 991 992 993 994
|
||
|
|
Base 1507328 524288 655360 589824 393216 65536
|
||
|
|
End 1507329 544288 661922 589833 393416 65566
|
||
|
|
End1 1572864 589824 720896 655360 458752 131072
|
||
|
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||
|
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||
|
|
Length 1 20000 6562 9 200 30
|
||
|
|
|
||
|
|
Number 995 996 997 998 999 1001
|
||
|
|
Base 327680 196608 262144 131072 851968 5046272
|
||
|
|
End 327700 196808 262236 131272 954472 5046343
|
||
|
|
End1 393216 262144 327680 196608 983040 5111808
|
||
|
|
Wr Pntr 327680 196608 262144 131272 851968 5046272
|
||
|
|
Rd Pntr 327680 196608 262144 131272 851968 5046272
|
||
|
|
Length 20 200 92 200 102504 71
|
||
|
|
|
||
|
|
Number 2999
|
||
|
|
Base 5111808
|
||
|
|
End 5111852
|
||
|
|
End1 5177344
|
||
|
|
Wr Pntr 5111852
|
||
|
|
Rd Pntr 5111852
|
||
|
|
Length 44
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||
|
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0 508 522 536 538 634
|
||
|
|
Base 74042 65536 65766 71492 72767 65866
|
||
|
|
End 131072 65566 65866 72767 74042 71492
|
||
|
|
End1 131072 65566 65866 72767 74042 71492
|
||
|
|
Wr Pntr 74042 65536 65766 71492 72767 65866
|
||
|
|
Rd Pntr 74042 65536 65766 71492 72767 65866
|
||
|
|
Length 57030 30 100 1275 1275 5626
|
||
|
|
|
||
|
|
Number 998
|
||
|
|
Base 65566
|
||
|
|
End 65766
|
||
|
|
End1 65766
|
||
|
|
Wr Pntr 65566
|
||
|
|
Rd Pntr 65566
|
||
|
|
Length 200
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||
|
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0
|
||
|
|
Base 65536
|
||
|
|
End 131072
|
||
|
|
End1 131072
|
||
|
|
Wr Pntr 65536
|
||
|
|
Rd Pntr 65536
|
||
|
|
Length 65536
|
||
|
|
Error termination in NtrErr:
|
||
|
|
NtrErr Called from FileIO.
|