940 lines
50 KiB
Plaintext
940 lines
50 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH.inp
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Output=CH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39841.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39842.
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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 23:46:37 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 = 2
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C
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H 1 RCH
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Variables:
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RCH 1.13063
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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= 12 1
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AtmWgt= 12.0000000 1.0078250
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NucSpn= 0 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460
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AtZNuc= 6.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:46:37 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 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.130626
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---------------------------------------------------------------------
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Stoichiometry CH(2)
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Framework group C*V[C*(HC)]
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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 6 0 0.000000 0.000000 0.161518
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2 1 0 0.000000 0.000000 -0.969108
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703
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Leave Link 202 at Mon Mar 25 23:46:37 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 C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.305224793630
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630
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0.5500000000D+00 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781
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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 -1.831348761781
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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 -1.831348761781
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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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4 alpha electrons 3 beta electrons
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nuclear repulsion energy 2.8082347012 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 23:46:38 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= 7.81D-02 NBF= 10 1 4 4
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NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
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Leave Link 302 at Mon Mar 25 23:46:38 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 23:46:38 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= 6.67D+03 ExpMxC= 2.28D+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= -38.2079523762217
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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)
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Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG)
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Leave Link 401 at Mon Mar 25 23:46:38 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=868738.
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IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
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LenX= 33522678 LenY= 33521796
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -38.2633207029640
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DIIS: error= 3.01D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02
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ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02
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IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-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= 0.170 Goal= None Shift= 0.000
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GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T
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DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02
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ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02
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IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
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Coeff-Com: -0.108D+01 0.208D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.904D+00 0.190D+01
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Gap= 0.142 Goal= None Shift= 0.000
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RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F
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DIIS: error= 1.05D-03 at cycle 3 NSaved= 3.
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|
|
NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03
|
||
|
|
ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03
|
||
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02
|
||
|
|
Coeff-Com: -0.150D+00 0.253D+00 0.897D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.149D+00 0.250D+00 0.898D+00
|
||
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.58D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04
|
||
|
|
ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05
|
||
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
|
||
|
|
Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01
|
||
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F
|
||
|
|
DIIS: error= 7.87D-05 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05
|
||
|
|
ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
|
||
|
|
Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
|
||
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.54D-05 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05
|
||
|
|
ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
|
||
|
|
Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
|
||
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.67D-06 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06
|
||
|
|
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
|
||
|
|
Coeff-Com: 0.130D+01
|
||
|
|
Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
|
||
|
|
Coeff: 0.130D+01
|
||
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.25D-07 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07
|
||
|
|
ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
|
||
|
|
Coeff-Com: -0.239D+00 0.119D+01
|
||
|
|
Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
|
||
|
|
Coeff: -0.239D+00 0.119D+01
|
||
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.46D-08 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08
|
||
|
|
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
|
||
|
|
Coeff-Com: 0.340D-01-0.272D+00 0.124D+01
|
||
|
|
Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
|
||
|
|
Coeff: 0.340D-01-0.272D+00 0.124D+01
|
||
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles
|
||
|
|
NFock= 9 Conv=0.83D-08 -V/T= 2.0010
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
|
Leave Link 502 at Mon Mar 25 23:46:38 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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 1.25D-04
|
||
|
|
Largest core mixing into a valence orbital is 3.83D-05
|
||
|
|
Largest valence mixing into a core orbital is 1.61D-04
|
||
|
|
Largest core mixing into a valence orbital is 5.75D-05
|
||
|
|
Range of M.O.s used for correlation: 2 19
|
||
|
|
NBasis= 19 NAE= 4 NBE= 3 NFC= 1 NFV= 0
|
||
|
|
NROrb= 18 NOA= 3 NOB= 2 NVA= 15 NVB= 16
|
||
|
|
Singles contribution to E2= -0.2511834218D-02
|
||
|
|
Leave Link 801 at Mon Mar 25 23:46:39 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= 3 LenV= 33383986
|
||
|
|
LASXX= 1930 LTotXX= 1930 LenRXX= 1930
|
||
|
|
LTotAB= 2496 MaxLAS= 11340 LenRXY= 11340
|
||
|
|
NonZer= 12636 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 734166
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
ModeAB= 2 MOrb= 2 LenV= 33383986
|
||
|
|
LASXX= 1396 LTotXX= 1396 LenRXX= 7560
|
||
|
|
LTotAB= 1251 MaxLAS= 7560 LenRXY= 1251
|
||
|
|
NonZer= 8424 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 729707
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
Spin components of T(2) and E(2):
|
||
|
|
alpha-alpha T2 = 0.3384812786D-02 E2= -0.9159144582D-02
|
||
|
|
alpha-beta T2 = 0.2716232471D-01 E2= -0.6942699736D-01
|
||
|
|
beta-beta T2 = 0.8825192226D-03 E2= -0.2405493941D-02
|
||
|
|
ANorm= 0.1016273435D+01
|
||
|
|
E2 = -0.8350347010D-01 EUMP2 = -0.38352193373231D+02
|
||
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
|
E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38352193373D+02
|
||
|
|
Leave Link 804 at Mon Mar 25 23:46:39 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= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
MP4(R+Q)= 0.20549040D-01
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 1.1389007D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0820112097
|
||
|
|
E3= -0.19031440D-01 EROMP3= -0.38371224814D+02
|
||
|
|
E4(SDQ)= -0.44303053D-02 ROMP4(SDQ)= -0.38375655119D+02
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.81982577E-01 E(Corr)= -38.350672480
|
||
|
|
NORM(A)= 0.10156150D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.3744487D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0836527388
|
||
|
|
DE(Corr)= -0.10065575 E(CORR)= -38.369345652 Delta=-1.87D-02
|
||
|
|
NORM(A)= 0.10163145D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.2977907D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0883276894
|
||
|
|
DE(Corr)= -0.10110512 E(CORR)= -38.369795022 Delta=-4.49D-04
|
||
|
|
NORM(A)= 0.10186756D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.0672213D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1062995455
|
||
|
|
DE(Corr)= -0.10261932 E(CORR)= -38.371309227 Delta=-1.51D-03
|
||
|
|
NORM(A)= 0.10309114D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.6063613D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1084381716
|
||
|
|
DE(Corr)= -0.10838719 E(CORR)= -38.377077095 Delta=-5.77D-03
|
||
|
|
NORM(A)= 0.10328072D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 5.0083213D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1093313516
|
||
|
|
DE(Corr)= -0.10905332 E(CORR)= -38.377743221 Delta=-6.66D-04
|
||
|
|
NORM(A)= 0.10336733D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 7.0080006D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1093547861
|
||
|
|
DE(Corr)= -0.10934478 E(CORR)= -38.378034684 Delta=-2.91D-04
|
||
|
|
NORM(A)= 0.10337083D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.8628068D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1093508983
|
||
|
|
DE(Corr)= -0.10935122 E(CORR)= -38.378041120 Delta=-6.44D-06
|
||
|
|
NORM(A)= 0.10337084D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 4.6606079D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1093508315
|
||
|
|
DE(Corr)= -0.10935073 E(CORR)= -38.378040636 Delta= 4.84D-07
|
||
|
|
NORM(A)= 0.10337091D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.2721677D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1093507758
|
||
|
|
DE(Corr)= -0.10935080 E(CORR)= -38.378040702 Delta=-6.62D-08
|
||
|
|
NORM(A)= 0.10337092D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
|
Norm of the A-vectors is 5.2539808D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1093507560
|
||
|
|
DE(Corr)= -0.10935078 E(CORR)= -38.378040681 Delta= 2.09D-08
|
||
|
|
NORM(A)= 0.10337092D+01
|
||
|
|
CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05
|
||
|
|
Largest amplitude= 9.95D-02
|
||
|
|
Time for triples= 0.84 seconds.
|
||
|
|
T4(CCSD)= -0.18692116D-02
|
||
|
|
T5(CCSD)= -0.19561498D-05
|
||
|
|
CCSD(T)= -0.38379911849D+02
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Mon Mar 25 23:46:44 2019, MaxMem= 33554432 cpu: 2.5
|
||
|
|
(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) (?A)
|
||
|
|
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
|
(DLTA) (SG) (PI) (PI) (SG)
|
||
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
|
Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055
|
||
|
|
Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563
|
||
|
|
Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085
|
||
|
|
Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
O O O O V
|
||
|
|
Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889
|
||
|
|
1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000
|
||
|
|
2 2S 0.01492 0.40712 0.23475 0.00000 0.00000
|
||
|
|
3 3S -0.00432 0.37243 0.45730 0.00000 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000
|
||
|
|
6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000
|
||
|
|
9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000
|
||
|
|
10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000
|
||
|
|
13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000
|
||
|
|
16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779
|
||
|
|
18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000
|
||
|
|
19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476
|
||
|
|
1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265
|
||
|
|
2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846
|
||
|
|
3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000
|
||
|
|
6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000
|
||
|
|
9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430
|
||
|
|
10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000
|
||
|
|
13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833
|
||
|
|
16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000
|
||
|
|
19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788
|
||
|
|
11 12 13 14 15
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117
|
||
|
|
1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034
|
||
|
|
2 2S -1.63251 0.00000 0.00000 0.00000 0.00930
|
||
|
|
3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444
|
||
|
|
4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026
|
||
|
|
7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298
|
||
|
|
10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397
|
||
|
|
11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||
|
|
15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310
|
||
|
|
16 2S -1.79349 0.00000 0.00000 0.00000 0.01164
|
||
|
|
17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000
|
||
|
|
19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545
|
||
|
|
16 17 18 19
|
||
|
|
V V V V
|
||
|
|
Eigenvalues -- 1.82447 1.99329 1.99480 2.64071
|
||
|
|
1 1 C 1S -0.02403 0.00000 0.00000 0.05648
|
||
|
|
2 2S -0.41230 0.00000 0.00000 -0.48850
|
||
|
|
3 3S 0.65430 0.00000 0.00000 -1.27934
|
||
|
|
4 4PX 0.00000 -0.10297 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 -0.09612 0.00000
|
||
|
|
6 4PZ 0.18998 0.00000 0.00000 1.04759
|
||
|
|
7 5PX 0.00000 -0.22869 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 -0.23031 0.00000
|
||
|
|
9 5PZ -0.59092 0.00000 0.00000 0.78989
|
||
|
|
10 6D 0 0.96270 0.00000 0.00000 -1.14463
|
||
|
|
11 6D+1 0.00000 0.87263 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.87206 0.00000
|
||
|
|
13 6D+2 -0.00016 0.00000 0.00000 -0.00203
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.83706 0.00000 0.00000 1.50839
|
||
|
|
16 2S -0.05181 0.00000 0.00000 0.82516
|
||
|
|
17 3PX 0.00000 1.04871 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 1.04929 0.00000
|
||
|
|
19 3PZ 0.41006 0.00000 0.00000 1.59731
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 1.03978
|
||
|
|
2 2S -0.08419 0.22108
|
||
|
|
3 3S -0.12058 0.25891 0.34784
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
|
||
|
|
6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31351
|
||
|
|
9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000
|
||
|
|
10 6D 0 0.00231 -0.00238 -0.01130 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 -0.01801
|
||
|
|
13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
|
||
|
|
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287
|
||
|
|
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.22880
|
||
|
|
7 5PX 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.23269
|
||
|
|
9 5PZ 0.13070 0.00000 0.00000 0.07711
|
||
|
|
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000
|
||
|
|
13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
|
||
|
|
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000
|
||
|
|
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00000
|
||
|
|
12 6D-1 0.00000 0.00077
|
||
|
|
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 -0.00057 0.00000 0.18989
|
||
|
|
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
|
||
|
|
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
|
||
|
|
16 17 18 19
|
||
|
|
16 2S 0.02905
|
||
|
|
17 3PX 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00039
|
||
|
|
19 3PZ 0.00344 0.00000 0.00000 0.00122
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 1.03978
|
||
|
|
2 2S -0.08419 0.22108
|
||
|
|
3 3S -0.12058 0.25891 0.34784
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000
|
||
|
|
10 6D 0 0.00231 -0.00238 -0.01130 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 0.00006 -0.00096 -0.00096 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
|
||
|
|
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.22880
|
||
|
|
7 5PX 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 0.13070 0.00000 0.00000 0.07711
|
||
|
|
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
|
||
|
|
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 0.00016 0.00000 0.00000 -0.00002 -0.00002
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
|
||
|
|
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
|
||
|
|
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
|
||
|
|
16 17 18 19
|
||
|
|
16 2S 0.02905
|
||
|
|
17 3PX 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00000
|
||
|
|
19 3PZ 0.00344 0.00000 0.00000 0.00122
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 2.07957
|
||
|
|
2 2S -0.03471 0.44215
|
||
|
|
3 3S -0.04331 0.41447 0.69569
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
|
||
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16640
|
||
|
|
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 -0.00251 0.03651 -0.01700 0.00000 0.00000
|
||
|
|
16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257
|
||
|
|
19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.45760
|
||
|
|
7 5PX 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.23269
|
||
|
|
9 5PZ 0.13874 0.00000 0.00000 0.15422
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332
|
||
|
|
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 0.13680 0.00000 0.00000 0.10663 0.01287
|
||
|
|
16 2S 0.03421 0.00000 0.00000 0.04980 0.00114
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000
|
||
|
|
19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00000
|
||
|
|
12 6D-1 0.00000 0.00077
|
||
|
|
13 6D+2 0.00000 0.00000 0.00001
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.09181
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000
|
||
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19
|
||
|
|
16 2S 0.05810
|
||
|
|
17 3PX 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00039
|
||
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00244
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 C 1S 1.99918 0.99959 0.99959 0.00000
|
||
|
|
2 2S 0.85604 0.42802 0.42802 0.00000
|
||
|
|
3 3S 0.98217 0.49109 0.49109 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.59137 0.59137 0.00000 0.59137
|
||
|
|
6 4PZ 0.77472 0.38736 0.38736 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.40176 0.40176 0.00000 0.40176
|
||
|
|
9 5PZ 0.44969 0.22484 0.22484 0.00000
|
||
|
|
10 6D 0 0.01768 0.00884 0.00884 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00100 0.00100 0.00000 0.00100
|
||
|
|
13 6D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.74489 0.37244 0.37244 0.00000
|
||
|
|
16 2S 0.15305 0.07653 0.07653 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00587 0.00587 0.00000 0.00587
|
||
|
|
19 3PZ 0.02256 0.01128 0.01128 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2
|
||
|
|
1 C 5.771602 0.302029
|
||
|
|
2 H 0.302029 0.624340
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2
|
||
|
|
1 C 0.988662 0.005473
|
||
|
|
2 H 0.005473 0.000392
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 C -0.073631 0.994135
|
||
|
|
2 H 0.073631 0.005865
|
||
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 C 0.000000 1.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 19.2827
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -5.4906 YY= -7.5259 ZZ= -7.6564
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= 1.4004 YY= -0.6349 ZZ= -0.7654
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= -0.7457 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01
|
||
|
|
Symmetry A1 KE= 3.702063835761D+01
|
||
|
|
Symmetry A2 KE= 5.606196710394D-37
|
||
|
|
Symmetry B1 KE= 9.075400226448D-33
|
||
|
|
Symmetry B2 KE= 1.210247178430D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 O -11.325631 16.049874
|
||
|
|
2 O -0.867819 1.293719
|
||
|
|
3 O -0.469346 1.166727
|
||
|
|
4 O -0.410551 1.210247
|
||
|
|
5 V 0.048886 0.820310
|
||
|
|
6 V 0.206946 0.636115
|
||
|
|
7 V 0.635899 1.222255
|
||
|
|
8 V 0.646001 1.831558
|
||
|
|
9 V 0.725630 2.217725
|
||
|
|
10 V 0.744759 2.040403
|
||
|
|
11 V 0.921647 2.055898
|
||
|
|
12 V 1.210825 1.754288
|
||
|
|
13 V 1.235263 1.756121
|
||
|
|
14 V 1.370854 1.925000
|
||
|
|
15 V 1.371172 1.924997
|
||
|
|
16 V 1.824471 2.446343
|
||
|
|
17 V 1.993289 2.430714
|
||
|
|
18 V 1.994797 2.428778
|
||
|
|
19 V 2.640713 4.045635
|
||
|
|
Total kinetic energy from orbitals= 3.944113271447D+01
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 C(13) 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 -0.615022 1.227226 -0.612204
|
||
|
|
2 Atom -0.066532 -0.000985 0.067518
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000
|
||
|
|
1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000
|
||
|
|
Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000
|
||
|
|
|
||
|
|
Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000
|
||
|
|
2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1(2)\LOOS\25-Mar-2019
|
||
|
|
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\V
|
||
|
|
ersion=ES64L-G09RevD.01\HF=-38.2686899\MP2=-38.3521934\MP3=-38.3712248
|
||
|
|
\PUHF=-38.2686899\PMP2-0=-38.3521934\MP4SDQ=-38.3756551\CCSD=-38.37804
|
||
|
|
07\CCSD(T)=-38.3799118\RMSD=8.305e-09\PG=C*V [C*(H1C1)]\\@
|
||
|
|
|
||
|
|
|
||
|
|
WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED.
|
||
|
|
-- HISTORY OF CHINESE WRITING
|
||
|
|
|
||
|
|
TAI T'UNG, 13TH CENTURY
|
||
|
|
Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds.
|
||
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:46:45 2019.
|