1321 lines
75 KiB
Plaintext
1321 lines
75 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C.inp
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Output=C.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2381.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2382.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 12:46:05 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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C
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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= 12
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AtmWgt= 12.0000000
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 6.0000000
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Leave Link 101 at Wed Mar 27 12:46:05 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 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry C(3)
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Framework group OH[O(C)]
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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 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:46:06 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-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 26 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 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
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0.7610000000D+00 0.1000000000D+01
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There are 10 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 8 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 5 symmetry adapted basis functions of B1U symmetry.
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There are 5 symmetry adapted basis functions of B2U symmetry.
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There are 5 symmetry adapted basis functions of B3U symmetry.
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30 basis functions, 52 primitive gaussians, 35 cartesian basis functions
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4 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 12:46:06 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= 30 RedAO= T EigKep= 1.48D-01 NBF= 8 2 2 2 1 5 5 5
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NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
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Leave Link 302 at Wed Mar 27 12:46:06 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 12:46:06 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -37.5342146338201
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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)
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Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
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(T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
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(A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G)
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(T2G) (A1G)
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Leave Link 401 at Wed Mar 27 12:46:06 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352.
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IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
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LenX= 33498006 LenY= 33496340
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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= 465 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -37.6768043277214
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DIIS: error= 6.18D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -37.6768043277214 IErMin= 1 ErrMin= 6.18D-02
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ErrMax= 6.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-02 BMatP= 3.81D-02
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IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-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= 0.146 Goal= None Shift= 0.000
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GapD= 0.146 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=4.35D-03 MaxDP=6.72D-02 OVMax= 6.79D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -37.6811413315681 Delta-E= -0.004337003847 Rises=F Damp=T
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DIIS: error= 3.05D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -37.6811413315681 IErMin= 2 ErrMin= 3.05D-02
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ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-03 BMatP= 3.81D-02
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IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01
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Coeff-Com: -0.834D+00 0.183D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.579D+00 0.158D+01
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Gap= 0.124 Goal= None Shift= 0.000
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RMSDP=1.11D-03 MaxDP=1.24D-02 DE=-4.34D-03 OVMax= 4.57D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -37.6853371777748 Delta-E= -0.004195846207 Rises=F Damp=F
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DIIS: error= 8.14D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -37.6853371777748 IErMin= 3 ErrMin= 8.14D-03
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ErrMax= 8.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-04 BMatP= 9.38D-03
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IDIUse=3 WtCom= 9.19D-01 WtEn= 8.14D-02
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Coeff-Com: -0.417D+00 0.774D+00 0.643D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.383D+00 0.711D+00 0.672D+00
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Gap= 0.128 Goal= None Shift= 0.000
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RMSDP=1.09D-03 MaxDP=1.94D-02 DE=-4.20D-03 OVMax= 2.05D-02
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -37.6865341350638 Delta-E= -0.001196957289 Rises=F Damp=F
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DIIS: error= 2.65D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -37.6865341350638 IErMin= 4 ErrMin= 2.65D-03
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ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 9.66D-04
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IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02
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Coeff-Com: -0.275D+00 0.516D+00 0.263D+00 0.496D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.267D+00 0.503D+00 0.256D+00 0.509D+00
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Gap= 0.128 Goal= None Shift= 0.000
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RMSDP=1.64D-04 MaxDP=2.86D-03 DE=-1.20D-03 OVMax= 2.96D-03
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Cycle 5 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -37.6866106939352 Delta-E= -0.000076558871 Rises=F Damp=F
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DIIS: error= 2.07D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -37.6866106939352 IErMin= 5 ErrMin= 2.07D-03
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ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 1.11D-04
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IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02
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Coeff-Com: -0.122D+00 0.226D+00 0.152D+00-0.186D+01 0.260D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.119D+00 0.221D+00 0.149D+00-0.182D+01 0.257D+01
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Gap= 0.129 Goal= None Shift= 0.000
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RMSDP=2.69D-04 MaxDP=4.55D-03 DE=-7.66D-05 OVMax= 5.09D-03
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Cycle 6 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -37.6866902992310 Delta-E= -0.000079605296 Rises=F Damp=F
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DIIS: error= 8.73D-04 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -37.6866902992310 IErMin= 6 ErrMin= 8.73D-04
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ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 6.13D-05
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IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03
|
|
Coeff-Com: -0.690D-02 0.138D-01-0.171D-02-0.320D+00-0.155D+00 0.147D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.684D-02 0.137D-01-0.170D-02-0.318D+00-0.154D+00 0.147D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.90D-04 MaxDP=3.25D-03 DE=-7.96D-05 OVMax= 3.57D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6867079928274 Delta-E= -0.000017693596 Rises=F Damp=F
|
|
DIIS: error= 4.99D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -37.6867079928274 IErMin= 7 ErrMin= 4.99D-05
|
|
ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.13D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00
|
|
Coeff-Com: 0.125D+01
|
|
Coeff: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00
|
|
Coeff: 0.125D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.23D-05 MaxDP=2.10D-04 DE=-1.77D-05 OVMax= 2.32D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6867080507413 Delta-E= -0.000000057914 Rises=F Damp=F
|
|
DIIS: error= 3.50D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -37.6867080507413 IErMin= 8 ErrMin= 3.50D-06
|
|
ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.68D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01
|
|
Coeff-Com: -0.262D-01 0.101D+01
|
|
Coeff: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01
|
|
Coeff: -0.262D-01 0.101D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=9.17D-07 MaxDP=1.57D-05 DE=-5.79D-08 OVMax= 1.74D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6867080509973 Delta-E= -0.000000000256 Rises=F Damp=F
|
|
DIIS: error= 6.40D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -37.6867080509973 IErMin= 9 ErrMin= 6.40D-07
|
|
ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 1.69D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02
|
|
Coeff-Com: -0.689D-02-0.938D-01 0.110D+01
|
|
Coeff: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02
|
|
Coeff: -0.689D-02-0.938D-01 0.110D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.34D-07 MaxDP=2.30D-06 DE=-2.56D-10 OVMax= 2.53D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6867080510065 Delta-E= -0.000000000009 Rises=F Damp=F
|
|
DIIS: error= 5.06D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -37.6867080510065 IErMin=10 ErrMin= 5.06D-08
|
|
ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 5.93D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05
|
|
Coeff-Com: 0.423D-03 0.525D-02-0.897D-01 0.108D+01
|
|
Coeff: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05
|
|
Coeff: 0.423D-03 0.525D-02-0.897D-01 0.108D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.17D-08 MaxDP=2.01D-07 DE=-9.25D-12 OVMax= 2.21D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6867080510066 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 5.21D-10 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -37.6867080510066 IErMin=11 ErrMin= 5.21D-10
|
|
ErrMax= 5.21D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-18 BMatP= 3.76D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05
|
|
Coeff-Com: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01
|
|
Coeff: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05
|
|
Coeff: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.13D-10 MaxDP=1.94D-09 DE=-8.53D-14 OVMax= 2.14D-09
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -37.6867080510 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.11D-09 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.768683394428D+01 PE=-8.813488767961D+01 EE= 1.276134568432D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 12:46:07 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
Range of M.O.s used for correlation: 1 30
|
|
NBasis= 30 NAE= 4 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 30 NOA= 4 NOB= 2 NVA= 26 NVB= 28
|
|
Singles contribution to E2= -0.3259049665D-02
|
|
Leave Link 801 at Wed Mar 27 12:46:07 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33319501
|
|
LASXX= 6161 LTotXX= 6161 LenRXX= 6161
|
|
LTotAB= 7253 MaxLAS= 75600 LenRXY= 75600
|
|
NonZer= 85680 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 802657
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 2 LenV= 33319501
|
|
LASXX= 3317 LTotXX= 3317 LenRXX= 37800
|
|
LTotAB= 2882 MaxLAS= 37800 LenRXY= 2882
|
|
NonZer= 42840 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 761578
|
|
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 = 0.4339004763D-02 E2= -0.1395836366D-01
|
|
alpha-beta T2 = 0.2180807268D-01 E2= -0.6306196153D-01
|
|
beta-beta T2 = 0.1668594412D-04 E2= -0.2428090856D-03
|
|
ANorm= 0.1013940650D+01
|
|
E2 = -0.8052218394D-01 EUMP2 = -0.37767230234942D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.37686708051D+02 E(PMP2)= -0.37767230235D+02
|
|
Leave Link 804 at Wed Mar 27 12:46:08 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083.
|
|
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= 465 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= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
MP4(R+Q)= 0.17106570D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0676403D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0788644622
|
|
E3= -0.15439031D-01 EROMP3= -0.37782669266D+02
|
|
E4(SDQ)= -0.32735447D-02 ROMP4(SDQ)= -0.37785942811D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.78827484E-01 E(Corr)= -37.765535535
|
|
NORM(A)= 0.10131809D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.0150361D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0803196556
|
|
DE(Corr)= -0.93872583E-01 E(CORR)= -37.780580634 Delta=-1.50D-02
|
|
NORM(A)= 0.10138382D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 9.4964660D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1974325298
|
|
DE(Corr)= -0.94266106E-01 E(CORR)= -37.780974157 Delta=-3.94D-04
|
|
NORM(A)= 0.11580056D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 4.9551692D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1130400082
|
|
DE(Corr)= -0.12417854 E(CORR)= -37.810886591 Delta=-2.99D-02
|
|
NORM(A)= 0.10376507D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.0528717D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0925210004
|
|
DE(Corr)= -0.10405026 E(CORR)= -37.790758310 Delta= 2.01D-02
|
|
NORM(A)= 0.10211174D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 3.7970280D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1006739007
|
|
DE(Corr)= -0.98116886E-01 E(CORR)= -37.784824937 Delta= 5.93D-03
|
|
NORM(A)= 0.10272286D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 7.1772670D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1005258068
|
|
DE(Corr)= -0.10058872 E(CORR)= -37.787296768 Delta=-2.47D-03
|
|
NORM(A)= 0.10270812D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 7.9279522D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1005428790
|
|
DE(Corr)= -0.10053426 E(CORR)= -37.787242310 Delta= 5.45D-05
|
|
NORM(A)= 0.10270992D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.1302877D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1005384763
|
|
DE(Corr)= -0.10054078 E(CORR)= -37.787248833 Delta=-6.52D-06
|
|
NORM(A)= 0.10270950D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.6329534D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1005396982
|
|
DE(Corr)= -0.10053926 E(CORR)= -37.787247309 Delta= 1.52D-06
|
|
NORM(A)= 0.10270962D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 7.9404201D-07 conv= 1.00D-05.
|
|
RLE energy= -0.1005396848
|
|
DE(Corr)= -0.10053969 E(CORR)= -37.787247744 Delta=-4.35D-07
|
|
NORM(A)= 0.10270962D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.4183719D-07 conv= 1.00D-05.
|
|
RLE energy= -0.1005396873
|
|
DE(Corr)= -0.10053969 E(CORR)= -37.787247738 Delta= 6.15D-09
|
|
NORM(A)= 0.10270962D+01
|
|
CI/CC converged in 12 iterations to DelEn= 6.15D-09 Conv= 1.00D-07 ErrA1= 1.42D-07 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 2 2 5 3 -0.110157D+00
|
|
Largest amplitude= 1.10D-01
|
|
Time for triples= 9.30 seconds.
|
|
T4(CCSD)= -0.22423040D-02
|
|
T5(CCSD)= -0.15223297D-04
|
|
CCSD(T)= -0.37789505265D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:46:31 2019, MaxMem= 33554432 cpu: 12.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A)
|
|
Virtual (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
(T2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U)
|
|
(?A) (?A) (EG) (T2G) (T2G) (EG) (T2G) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -11.34648 -0.82017 -0.43262 -0.43262
|
|
Alpha virt. eigenvalues -- 0.02814 0.42486 0.42486 0.48693 0.49734
|
|
Alpha virt. eigenvalues -- 0.82051 0.82051 0.83620 0.83620 0.84184
|
|
Alpha virt. eigenvalues -- 2.25763 2.25763 2.29358 2.93169 2.93392
|
|
Alpha virt. eigenvalues -- 2.93392 2.94062 2.94062 2.95190 2.95190
|
|
Alpha virt. eigenvalues -- 3.23291 3.23291 3.23874 3.23874 3.24079
|
|
Alpha virt. eigenvalues -- 4.12582
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O V
|
|
Eigenvalues -- -11.34648 -0.82017 -0.43262 -0.43262 0.02814
|
|
1 1 C 1S 0.97992 -0.20867 0.00000 0.00000 0.00000
|
|
2 2S -0.00880 0.55800 0.00000 0.00000 0.00000
|
|
3 3S 0.03927 0.14043 0.00000 0.00000 0.00000
|
|
4 4S 0.00209 0.39535 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.35586 0.00000
|
|
6 5PY 0.00000 0.00000 0.35586 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.25390
|
|
8 6PX 0.00000 0.00000 0.00000 0.50101 0.00000
|
|
9 6PY 0.00000 0.00000 0.50101 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.30225
|
|
11 7PX 0.00000 0.00000 0.00000 0.34341 0.00000
|
|
12 7PY 0.00000 0.00000 0.34341 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.64423
|
|
14 8D 0 -0.00027 -0.00052 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00022 -0.00373 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00365
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.42486 0.42486 0.48693 0.49734 0.82051
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03310 0.00118
|
|
2 2S 0.00000 0.00000 0.00000 -1.40249 0.03898
|
|
3 3S 0.00000 0.00000 0.00000 -0.23903 0.00080
|
|
4 4S 0.00000 0.00000 0.00000 1.68620 -0.03808
|
|
5 5PX 0.00000 -0.20962 0.00000 0.00000 0.00000
|
|
6 5PY -0.20962 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.26612 0.00000 0.00000
|
|
8 6PX 0.00000 -0.84045 0.00000 0.00000 0.00000
|
|
9 6PY -0.84045 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.97604 0.00000 0.00000
|
|
11 7PX 0.00000 1.25405 0.00000 0.00000 0.00000
|
|
12 7PY 1.25405 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 1.13384 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.00474 -0.03554
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.02443 1.01819
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.00367 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.00188 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.00188 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
|
|
Eigenvalues -- 0.82051 0.83620 0.83620 0.84184 2.25763
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -1.27160
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 1.46987
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.60203
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.03380 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.03380 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.02838 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.02838 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 1.01756 0.00000 0.00000 0.00000
|
|
21 9D-1 1.01756 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 1.01479 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 1.01479 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.01237
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 2.25763 2.29358 2.93169 2.93392 2.93392
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX -1.27160 0.00000 0.00000 0.00000 0.01533
|
|
6 5PY 0.00000 0.00000 0.00000 0.01533 0.00000
|
|
7 5PZ 0.00000 -1.28538 0.01695 0.00000 0.00000
|
|
8 6PX 1.46987 0.00000 0.00000 0.00000 -0.01980
|
|
9 6PY 0.00000 0.00000 0.00000 -0.01980 0.00000
|
|
10 6PZ 0.00000 1.44000 -0.02581 0.00000 0.00000
|
|
11 7PX -0.60203 0.00000 0.00000 0.00000 0.00980
|
|
12 7PY 0.00000 0.00000 0.00000 0.00980 0.00000
|
|
13 7PZ 0.00000 -0.59360 0.01052 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.01467 0.99988 0.00000 0.00000
|
|
25 10F+1 0.01237 0.00000 0.00000 0.00000 0.99992
|
|
26 10F-1 0.00000 0.00000 0.00000 0.99992 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V (A2U)--V V V (EG)--V
|
|
Eigenvalues -- 2.94062 2.94062 2.95190 2.95190 3.23291
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00389
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00114
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00566
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.18008
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.59712
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
26 27 28 29 30
|
|
(T2G)--V (T2G)--V (EG)--V (T2G)--V (A1G)--V
|
|
Eigenvalues -- 3.23291 3.23874 3.23874 3.24079 4.12582
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 1.16624
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.84805
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.45065
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.22047
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
15 8D+1 0.00000 1.18014 0.00000 0.00000 0.00000
|
|
16 8D-1 1.18014 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 1.18028 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 1.18028 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00199
|
|
20 9D+1 0.00000 -0.59871 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.59871 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.60338 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.60338 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.00378
|
|
2 2S -0.12506 0.31144
|
|
3 3S 0.00918 0.07802 0.02126
|
|
4 4S -0.08045 0.22059 0.05560 0.15631
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12664
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17829
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12221
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00016 -0.00029 -0.00008 -0.00021 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00057 -0.00208 -0.00053 -0.00147 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12664
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.25102
|
|
9 6PY 0.17829 0.00000 0.00000 0.25102
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.17206 0.00000 0.00000
|
|
12 7PY 0.12221 0.00000 0.00000 0.17206 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
26 10F-1 0.00002 0.00000 0.00000 0.00002 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.11793
|
|
12 7PY 0.00000 0.11793
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.00378
|
|
2 2S -0.12506 0.31144
|
|
3 3S 0.00918 0.07802 0.02126
|
|
4 4S -0.08045 0.22059 0.05560 0.15631
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00016 -0.00029 -0.00008 -0.00021 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00057 -0.00208 -0.00053 -0.00147 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.00755
|
|
2 2S -0.02585 0.62289
|
|
3 3S 0.00949 0.11937 0.04253
|
|
4 4S -0.02373 0.36832 0.05958 0.31261
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12664
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10904
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02712
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12664
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.25102
|
|
9 6PY 0.10904 0.00000 0.00000 0.25102
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.11605 0.00000 0.00000
|
|
12 7PY 0.02712 0.00000 0.00000 0.11605 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.11793
|
|
12 7PY 0.00000 0.11793
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00003
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96747 0.98373 0.98373 0.00000
|
|
2 2S 1.08474 0.54237 0.54237 0.00000
|
|
3 3S 0.23098 0.11549 0.11549 0.00000
|
|
4 4S 0.71679 0.35839 0.35839 0.00000
|
|
5 5PX 0.26280 0.26280 0.00000 0.26280
|
|
6 5PY 0.26280 0.26280 0.00000 0.26280
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.47610 0.47610 0.00000 0.47610
|
|
9 6PY 0.47610 0.47610 0.00000 0.47610
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.26110 0.26110 0.00000 0.26110
|
|
12 7PY 0.26110 0.26110 0.00000 0.26110
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00003 0.00001 0.00001 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 C 6.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 C 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 13.7234
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.8313 YY= -6.8313 ZZ= -4.7958
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.6785 YY= -0.6785 ZZ= 1.3570
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -8.6331 YYYY= -8.6331 ZZZZ= -4.6404 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.8777 XXZZ= -2.2122 YYZZ= -2.2122
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-8.813488767378D+01 KE= 3.768683394428D+01
|
|
Symmetry AG KE= 3.518094271348D+01
|
|
Symmetry B1G KE= 0.000000000000D+00
|
|
Symmetry B2G KE= 2.300309935458D-37
|
|
Symmetry B3G KE= 2.300309935459D-37
|
|
Symmetry AU KE= 6.727363697507D-41
|
|
Symmetry B1U KE= 4.697793811431D-33
|
|
Symmetry B2U KE= 1.252945615403D+00
|
|
Symmetry B3U KE= 1.252945615403D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.346482 16.057544
|
|
2 (A1G)--O -0.820173 1.532928
|
|
3 O -0.432622 1.252946
|
|
4 O -0.432622 1.252946
|
|
5 V 0.028138 0.776147
|
|
6 V 0.424859 0.932205
|
|
7 V 0.424859 0.932205
|
|
8 V 0.486928 1.300088
|
|
9 (T2G)--V 0.497341 1.357583
|
|
10 (T2G)--V 0.820513 1.092976
|
|
11 (T2G)--V 0.820513 1.093710
|
|
12 (T2G)--V 0.836200 1.093710
|
|
13 (T2G)--V 0.836200 1.096437
|
|
14 (T2G)--V 0.841844 1.096437
|
|
15 V 2.257626 5.046083
|
|
16 V 2.257626 5.046083
|
|
17 V 2.293585 5.155093
|
|
18 V 2.931695 3.424601
|
|
19 V 2.933915 3.424695
|
|
20 V 2.933915 3.424695
|
|
21 V 2.940620 3.424500
|
|
22 (A2U)--V 2.940620 3.424500
|
|
23 V 2.951899 3.424500
|
|
24 V 2.951899 3.424500
|
|
25 (EG)--V 3.232905 4.450860
|
|
26 (T2G)--V 3.232905 4.450001
|
|
27 (T2G)--V 3.238738 4.450001
|
|
28 (EG)--V 3.238738 4.447274
|
|
29 (T2G)--V 3.240791 4.447274
|
|
30 (A1G)--V 4.125821 13.223109
|
|
Total kinetic energy from orbitals= 4.019272517509D+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
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.662782 0.662782 -1.325564
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--------------------------------------------------------
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XY XZ YZ
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--------------------------------------------------------
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1 Atom 0.000000 0.000000 0.000000
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--------------------------------------------------------
|
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|
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---------------------------------------------------------------------------------
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Anisotropic Spin Dipole Couplings in Principal Axis System
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---------------------------------------------------------------------------------
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Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
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Baa -1.3256 -177.878 -63.471 -59.334 0.0000 0.0000 1.0000
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|
1 C(13) Bbb 0.6628 88.939 31.736 29.667 1.0000 0.0000 0.0000
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|
Bcc 0.6628 88.939 31.736 29.667 0.0000 1.0000 0.0000
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---------------------------------------------------------------------------------
|
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No NMR shielding tensors so no spin-rotation constants.
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|
Leave Link 601 at Wed Mar 27 12:46:31 2019, MaxMem= 33554432 cpu: 0.3
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\C1(3)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\
|
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0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6867081\MP2=-37.7672302\MP3=-37
|
|
.7826693\PUHF=-37.6867081\PMP2-0=-37.7672302\MP4SDQ=-37.7859428\CCSD=-
|
|
37.7872477\CCSD(T)=-37.7895053\RMSD=1.134e-10\PG=OH [O(C1)]\\@
|
|
|
|
|
|
OUR LITTLE SYSTEMS HAVE THEIR DAY,
|
|
THEY HAVE THEIR DAY AND CEASE TO BE.
|
|
THEY ARE BUT BROKEN LIGHTS OF THEE,
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|
AND THOU, OH LORD, ART MORE THAN THEY.
|
|
-------------------
|
|
LET KNOWLEDGE GROW FROM MORE TO MORE,
|
|
BUT MORE OF REVERENCE IN US DWELL.
|
|
THAT MIND AND SOUL, ACCORDING WELL,
|
|
MAY MAKE ONE MUSIC AS BEFORE.....
|
|
-------------------
|
|
LORD TENNYSON
|
|
Job cpu time: 0 days 0 hours 0 minutes 15.7 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:46:31 2019.
|