1437 lines
82 KiB
Plaintext
1437 lines
82 KiB
Plaintext
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/42958/Gau-99344.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99345.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-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=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 2.2
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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 Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 1.2
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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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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 Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-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 32 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 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.305224793630
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.305224793630
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.305224793630
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.305224793630
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0.1510000000D+00 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 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 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.831348761781
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.831348761781
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.831348761781
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.831348761781
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0.1410000000D+00 0.1000000000D+01
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There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 16 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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32 basis functions, 54 primitive gaussians, 34 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 Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 1.0
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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= 32 RedAO= T EigKep= 2.36D-03 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 3.4
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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 Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -38.2115567475167
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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) (SG) (PI) (PI) (SG)
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(PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
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Leave Link 401 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 4.0
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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=997226.
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IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617
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LenX= 13421670617 LenY= 13421669020
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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= 528 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= -38.2653270912024
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DIIS: error= 3.04D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.2653270912024 IErMin= 1 ErrMin= 3.04D-02
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ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02
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IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-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= 0.149 Goal= None Shift= 0.000
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GapD= 0.149 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=6.21D-03 MaxDP=5.09D-02 OVMax= 4.67D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -38.2678734137885 Delta-E= -0.002546322586 Rises=F Damp=T
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DIIS: error= 1.63D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -38.2678734137885 IErMin= 2 ErrMin= 1.63D-02
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ErrMax= 1.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-03 BMatP= 1.34D-02
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IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01
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Coeff-Com: -0.102D+01 0.202D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.851D+00 0.185D+01
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Gap= 0.111 Goal= None Shift= 0.000
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RMSDP=3.72D-03 MaxDP=4.11D-02 DE=-2.55D-03 OVMax= 7.25D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -38.2696913866779 Delta-E= -0.001817972889 Rises=F Damp=F
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DIIS: error= 6.75D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -38.2696913866779 IErMin= 3 ErrMin= 6.75D-03
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ErrMax= 6.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-04 BMatP= 3.83D-03
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IDIUse=3 WtCom= 9.33D-01 WtEn= 6.75D-02
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Coeff-Com: -0.566D+00 0.105D+01 0.514D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.528D+00 0.981D+00 0.547D+00
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Gap= 0.113 Goal= None Shift= 0.000
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RMSDP=1.69D-03 MaxDP=3.88D-02 DE=-1.82D-03 OVMax= 5.17D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -38.2711090533620 Delta-E= -0.001417666684 Rises=F Damp=F
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DIIS: error= 1.42D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -38.2711090533620 IErMin= 4 ErrMin= 1.42D-03
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ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 5.60D-04
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IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02
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Coeff-Com: -0.191D+00 0.347D+00-0.750D-03 0.845D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.189D+00 0.342D+00-0.740D-03 0.847D+00
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Gap= 0.113 Goal= None Shift= 0.000
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RMSDP=3.58D-04 MaxDP=6.36D-03 DE=-1.42D-03 OVMax= 7.78D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -38.2711832275317 Delta-E= -0.000074174170 Rises=F Damp=F
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DIIS: error= 8.35D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -38.2711832275317 IErMin= 5 ErrMin= 8.35D-04
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ErrMax= 8.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 3.57D-05
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IDIUse=3 WtCom= 9.92D-01 WtEn= 8.35D-03
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Coeff-Com: 0.893D-01-0.165D+00-0.120D+00-0.510D+00 0.171D+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: 0.886D-01-0.164D+00-0.119D+00-0.506D+00 0.170D+01
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Gap= 0.113 Goal= None Shift= 0.000
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RMSDP=3.74D-04 MaxDP=7.20D-03 DE=-7.42D-05 OVMax= 1.10D-02
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Cycle 6 Pass 1 IDiag 1:
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E= -38.2711985381610 Delta-E= -0.000015310629 Rises=F Damp=F
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DIIS: error= 3.55D-04 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -38.2711985381610 IErMin= 6 ErrMin= 3.55D-04
|
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ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 6.55D-06
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03
|
|
Coeff-Com: 0.121D-01-0.230D-01 0.506D-01 0.754D-01-0.146D+00 0.103D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.634D-01 0.937D+00
|
|
Coeff: 0.120D-01-0.229D-01 0.505D-01 0.751D-01-0.145D+00 0.103D+01
|
|
Gap= 0.113 Goal= None Shift= 0.000
|
|
RMSDP=1.27D-04 MaxDP=2.59D-03 DE=-1.53D-05 OVMax= 3.53D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -38.2712036492464 Delta-E= -0.000005111085 Rises=F Damp=F
|
|
DIIS: error= 2.90D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.2712036492464 IErMin= 7 ErrMin= 2.90D-05
|
|
ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.06D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.287D-03 0.681D-03-0.147D-01-0.172D-01 0.271D-01-0.364D+00
|
|
Coeff-Com: 0.137D+01
|
|
Coeff: -0.287D-03 0.681D-03-0.147D-01-0.172D-01 0.271D-01-0.364D+00
|
|
Coeff: 0.137D+01
|
|
Gap= 0.113 Goal= None Shift= 0.000
|
|
RMSDP=1.06D-05 MaxDP=2.12D-04 DE=-5.11D-06 OVMax= 2.00D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -38.2712036806926 Delta-E= -0.000000031446 Rises=F Damp=F
|
|
DIIS: error= 4.81D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.2712036806926 IErMin= 8 ErrMin= 4.81D-06
|
|
ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.47D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.388D-05-0.905D-05-0.124D-02-0.940D-03 0.360D-02-0.362D-01
|
|
Coeff-Com: 0.115D+00 0.920D+00
|
|
Coeff: 0.388D-05-0.905D-05-0.124D-02-0.940D-03 0.360D-02-0.362D-01
|
|
Coeff: 0.115D+00 0.920D+00
|
|
Gap= 0.113 Goal= None Shift= 0.000
|
|
RMSDP=1.51D-06 MaxDP=3.50D-05 DE=-3.14D-08 OVMax= 4.57D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -38.2712036815689 Delta-E= -0.000000000876 Rises=F Damp=F
|
|
DIIS: error= 5.11D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.2712036815689 IErMin= 9 ErrMin= 5.11D-07
|
|
ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 3.12D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.125D-03 0.240D-03-0.682D-03-0.981D-03 0.270D-02-0.107D-01
|
|
Coeff-Com: -0.100D-01-0.117D+00 0.114D+01
|
|
Coeff: -0.125D-03 0.240D-03-0.682D-03-0.981D-03 0.270D-02-0.107D-01
|
|
Coeff: -0.100D-01-0.117D+00 0.114D+01
|
|
Gap= 0.113 Goal= None Shift= 0.000
|
|
RMSDP=3.20D-07 MaxDP=3.47D-06 DE=-8.76D-10 OVMax= 5.33D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -38.2712036815863 Delta-E= -0.000000000017 Rises=F Damp=F
|
|
DIIS: error= 2.36D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -38.2712036815863 IErMin=10 ErrMin= 2.36D-07
|
|
ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 6.68D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.600D-05-0.109D-04 0.838D-05-0.131D-04-0.121D-03 0.105D-02
|
|
Coeff-Com: 0.411D-02-0.570D-01-0.473D-01 0.110D+01
|
|
Coeff: 0.600D-05-0.109D-04 0.838D-05-0.131D-04-0.121D-03 0.105D-02
|
|
Coeff: 0.411D-02-0.570D-01-0.473D-01 0.110D+01
|
|
Gap= 0.113 Goal= None Shift= 0.000
|
|
RMSDP=1.24D-07 MaxDP=2.58D-06 DE=-1.75D-11 OVMax= 2.33D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -38.2712036815889 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 2.65D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -38.2712036815889 IErMin=11 ErrMin= 2.65D-08
|
|
ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-15 BMatP= 1.35D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.172D-05 0.329D-05-0.228D-04-0.331D-04 0.677D-04-0.731D-03
|
|
Coeff-Com: 0.155D-02 0.940D-02-0.197D-01-0.109D+00 0.112D+01
|
|
Coeff: -0.172D-05 0.329D-05-0.228D-04-0.331D-04 0.677D-04-0.731D-03
|
|
Coeff: 0.155D-02 0.940D-02-0.197D-01-0.109D+00 0.112D+01
|
|
Gap= 0.113 Goal= None Shift= 0.000
|
|
RMSDP=1.11D-08 MaxDP=1.32D-07 DE=-2.60D-12 OVMax= 1.58D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -38.2712036815890 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 4.95D-09 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -38.2712036815890 IErMin=12 ErrMin= 4.95D-09
|
|
ErrMax= 4.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-16 BMatP= 9.81D-15
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.531D-06-0.995D-06 0.118D-05 0.560D-06 0.640D-05 0.327D-04
|
|
Coeff-Com: -0.153D-03-0.552D-03 0.576D-02-0.338D-01-0.199D+00 0.123D+01
|
|
Coeff: 0.531D-06-0.995D-06 0.118D-05 0.560D-06 0.640D-05 0.327D-04
|
|
Coeff: -0.153D-03-0.552D-03 0.576D-02-0.338D-01-0.199D+00 0.123D+01
|
|
Gap= 0.113 Goal= None Shift= 0.000
|
|
RMSDP=2.68D-09 MaxDP=3.28D-08 DE=-9.95D-14 OVMax= 3.54D-08
|
|
|
|
SCF Done: E(ROHF) = -38.2712036816 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.27D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.820299072054D+01 PE=-9.473198060565D+01 EE= 1.544955150231D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 9.4
|
|
(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= 2.97D-02 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 1.29D-04
|
|
Largest core mixing into a valence orbital is 3.86D-05
|
|
Largest valence mixing into a core orbital is 1.65D-04
|
|
Largest core mixing into a valence orbital is 5.81D-05
|
|
Range of M.O.s used for correlation: 2 32
|
|
NBasis= 32 NAE= 4 NBE= 3 NFC= 1 NFV= 0
|
|
NROrb= 31 NOA= 3 NOB= 2 NVA= 28 NVB= 29
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10758256D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10509840D+02
|
|
|
|
Singles contribution to E2= -0.2619191789D-02
|
|
Leave Link 801 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 3.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 3 LenV= 13421588187
|
|
LASXX= 10787 LTotXX= 10787 LenRXX= 10787
|
|
LTotAB= 12430 MaxLAS= 55335 LenRXY= 55335
|
|
NonZer= 59520 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 787018
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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= 13421588187
|
|
LASXX= 7618 LTotXX= 7618 LenRXX= 36890
|
|
LTotAB= 7149 MaxLAS= 36890 LenRXY= 7149
|
|
NonZer= 39680 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 764935
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.3968839802D-02 E2= -0.9839263137D-02
|
|
alpha-beta T2 = 0.2935652169D-01 E2= -0.7226599737D-01
|
|
beta-beta T2 = 0.1014307561D-02 E2= -0.2561656111D-02
|
|
ANorm= 0.1017844608D+01
|
|
E2 = -0.8728610841D-01 EUMP2 = -0.38358489789997D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.38271203682D+02 E(PMP2)= -0.38358489790D+02
|
|
Leave Link 804 at Thu Apr 4 18:15:45 2019, MaxMem= 13421772800 cpu: 3.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=963130.
|
|
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= 528 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)= 0.21294024D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.3892265D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0855627829
|
|
E3= -0.19548441D-01 EROMP3= -0.38378038231D+02
|
|
E4(SDQ)= -0.44830288D-02 ROMP4(SDQ)= -0.38382521260D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.85526384E-01 E(Corr)= -38.356730065
|
|
NORM(A)= 0.10170193D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.4462102D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0879320643
|
|
DE(Corr)= -0.10467703 E(CORR)= -38.375880713 Delta=-1.92D-02
|
|
NORM(A)= 0.10180841D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.3336256D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0934585742
|
|
DE(Corr)= -0.10533052 E(CORR)= -38.376534205 Delta=-6.53D-04
|
|
NORM(A)= 0.10210984D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.0522980D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1358226776
|
|
DE(Corr)= -0.10713998 E(CORR)= -38.378343658 Delta=-1.81D-03
|
|
NORM(A)= 0.10590076D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.1888940D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1173019234
|
|
DE(Corr)= -0.12039692 E(CORR)= -38.391600603 Delta=-1.33D-02
|
|
NORM(A)= 0.10393716D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.8903509D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1136182697
|
|
DE(Corr)= -0.11471880 E(CORR)= -38.385922485 Delta= 5.68D-03
|
|
NORM(A)= 0.10363447D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.1795403D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1137540522
|
|
DE(Corr)= -0.11364804 E(CORR)= -38.384851725 Delta= 1.07D-03
|
|
NORM(A)= 0.10365601D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 7.5283779D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1136561268
|
|
DE(Corr)= -0.11370359 E(CORR)= -38.384907267 Delta=-5.55D-05
|
|
NORM(A)= 0.10364319D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.4171645D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1136659918
|
|
DE(Corr)= -0.11366213 E(CORR)= -38.384865811 Delta= 4.15D-05
|
|
NORM(A)= 0.10364467D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 5.1211314D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1136662074
|
|
DE(Corr)= -0.11366601 E(CORR)= -38.384869696 Delta=-3.89D-06
|
|
NORM(A)= 0.10364474D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.8646678D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1136663352
|
|
DE(Corr)= -0.11366619 E(CORR)= -38.384869871 Delta=-1.75D-07
|
|
NORM(A)= 0.10364479D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 6.6976216D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1136662595
|
|
DE(Corr)= -0.11366630 E(CORR)= -38.384869981 Delta=-1.10D-07
|
|
NORM(A)= 0.10364478D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 3.3734658D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1136662680
|
|
DE(Corr)= -0.11366626 E(CORR)= -38.384869941 Delta= 3.98D-08
|
|
NORM(A)= 0.10364479D+01
|
|
CI/CC converged in 13 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 3.37D-06 Conv= 1.00D-05
|
|
Largest amplitude= 6.64D-02
|
|
Time for triples= 306.33 seconds.
|
|
T4(CCSD)= -0.23850060D-02
|
|
T5(CCSD)= 0.82778170D-05
|
|
CCSD(T)= -0.38387246669D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 439.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
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|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
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|
|
|
**********************************************************************
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Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (?A)
|
|
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (?B)
|
|
(?B) (?B) (SG) (?A) (?A) (?A) (SG) (?A) (SG) (PI)
|
|
(PI) (?C) (?C) (?C) (SG) (PI) (PI) (SG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -11.33488 -0.87254 -0.47442 -0.41464
|
|
Alpha virt. eigenvalues -- 0.01778 0.03717 0.11567 0.11946 0.14824
|
|
Alpha virt. eigenvalues -- 0.17562 0.27430 0.36355 0.36938 0.44227
|
|
Alpha virt. eigenvalues -- 0.44229 0.50034 0.57563 0.58409 0.59102
|
|
Alpha virt. eigenvalues -- 0.80979 0.86047 0.86370 0.96300 1.52364
|
|
Alpha virt. eigenvalues -- 1.53520 1.60223 1.64369 1.64388 2.07821
|
|
Alpha virt. eigenvalues -- 2.12954 2.13126 2.66416
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O V
|
|
Eigenvalues -- -11.33488 -0.87254 -0.47442 -0.41464 0.01778
|
|
1 1 C 1S 0.99791 -0.18285 -0.10265 0.00000 0.00000
|
|
2 2S 0.01715 0.40884 0.24292 0.00000 0.00000
|
|
3 3S -0.01946 0.37811 0.42755 0.00000 0.00000
|
|
4 4S -0.00408 -0.01619 0.09386 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.64955 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.36881
|
|
7 5PZ -0.00281 -0.15004 0.45727 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.46366 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.34225
|
|
10 6PZ 0.00851 -0.03831 0.25041 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.04275 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.55577
|
|
13 7PZ 0.00143 0.00482 0.01410 0.00000 0.00000
|
|
14 8D 0 0.00113 0.01622 -0.03290 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.02189 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00968
|
|
17 8D+2 0.00037 0.00115 -0.00009 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00205 -0.00229 -0.01507 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.02886 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.04260
|
|
22 9D+2 -0.00001 0.00345 0.00183 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.31560 -0.29442 0.00000 0.00000
|
|
25 2S 0.01765 0.05919 -0.19319 0.00000 0.00000
|
|
26 3S 0.00140 0.01586 -0.02804 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.01814 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.01676
|
|
29 4PZ -0.00119 0.03362 -0.01068 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 -0.00280 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00168
|
|
32 5PZ 0.00583 -0.00168 -0.01562 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.03717 0.11567 0.11946 0.14824 0.17562
|
|
1 1 C 1S 0.02872 0.02842 0.00000 0.00000 0.05288
|
|
2 2S -0.05534 0.00468 0.00000 0.00000 -0.20762
|
|
3 3S -0.53057 -0.68082 0.00000 0.00000 1.14630
|
|
4 4S -2.26996 -1.30067 0.00000 0.00000 6.09403
|
|
5 5PX 0.00000 0.00000 -0.15102 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.34268 0.00000
|
|
7 5PZ 0.04655 -0.11942 0.00000 0.00000 0.06585
|
|
8 6PX 0.00000 0.00000 -0.33559 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.58739 0.00000
|
|
10 6PZ 0.38733 0.09682 0.00000 0.00000 -1.46890
|
|
11 7PX 0.00000 0.00000 1.20858 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 1.09977 0.00000
|
|
13 7PZ 0.70623 1.69990 0.00000 0.00000 -1.63685
|
|
14 8D 0 0.00189 0.02728 0.00000 0.00000 0.00351
|
|
15 8D+1 0.00000 0.00000 0.01721 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.02588 0.00000
|
|
17 8D+2 0.00093 0.00005 0.00000 0.00000 0.00325
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.10126 -0.17754 0.00000 0.00000 0.35145
|
|
20 9D+1 0.00000 0.00000 -0.08947 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.09376 0.00000
|
|
22 9D+2 -0.00408 -0.00319 0.00000 0.00000 -0.01652
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.00114 0.05839 0.00000 0.00000 -0.05742
|
|
25 2S 0.93683 1.29988 0.00000 0.00000 -3.84597
|
|
26 3S 2.74844 1.09477 0.00000 0.00000 -3.65594
|
|
27 4PX 0.00000 0.00000 0.00908 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00277 0.00000
|
|
29 4PZ -0.01074 0.00972 0.00000 0.00000 -0.02810
|
|
30 5PX 0.00000 0.00000 -0.16726 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 -0.24812 0.00000
|
|
32 5PZ 0.29279 0.17095 0.00000 0.00000 -1.16413
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.27430 0.36355 0.36938 0.44227 0.44229
|
|
1 1 C 1S 0.04128 0.00000 0.00000 -0.00454 0.00000
|
|
2 2S -0.05730 0.00000 0.00000 -0.00150 0.00000
|
|
3 3S -0.34592 0.00000 0.00000 0.39678 0.00000
|
|
4 4S -1.24764 0.00000 0.00000 0.40697 0.00000
|
|
5 5PX 0.00000 -0.09840 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.11678 0.00000 0.00000
|
|
7 5PZ 0.29504 0.00000 0.00000 -0.00275 0.00000
|
|
8 6PX 0.00000 -0.75130 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.83164 0.00000 0.00000
|
|
10 6PZ 0.87839 0.00000 0.00000 -0.25418 0.00000
|
|
11 7PX 0.00000 -0.29059 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.24215 0.00000 0.00000
|
|
13 7PZ 0.57342 0.00000 0.00000 -0.11765 0.00000
|
|
14 8D 0 -0.00533 0.00000 0.00000 -0.00369 0.00000
|
|
15 8D+1 0.00000 -0.02209 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.01461 0.00000 0.00000
|
|
17 8D+2 -0.00261 0.00000 0.00000 -0.03926 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.03911
|
|
19 9D 0 -0.04840 0.00000 0.00000 0.08562 0.00000
|
|
20 9D+1 0.00000 0.01913 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00095 0.00000 0.00000
|
|
22 9D+2 -0.00131 0.00000 0.00000 1.01752 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.01914
|
|
24 2 H 1S 0.15334 0.00000 0.00000 -0.00491 0.00000
|
|
25 2S 2.08818 0.00000 0.00000 -0.66720 0.00000
|
|
26 3S 0.13169 0.00000 0.00000 -0.18538 0.00000
|
|
27 4PX 0.00000 -0.02529 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 -0.02766 0.00000 0.00000
|
|
29 4PZ 0.02679 0.00000 0.00000 0.00031 0.00000
|
|
30 5PX 0.00000 1.47210 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 1.45264 0.00000 0.00000
|
|
32 5PZ -0.50302 0.00000 0.00000 -0.22172 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.50034 0.57563 0.58409 0.59102 0.80979
|
|
1 1 C 1S 0.08369 0.10091 0.00000 0.00000 0.00000
|
|
2 2S 0.14690 -0.00774 0.00000 0.00000 0.00000
|
|
3 3S -5.74563 -6.67508 0.00000 0.00000 0.00000
|
|
4 4S -5.26315 -2.33395 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.22437 -1.00128
|
|
6 5PY 0.00000 0.00000 -0.20950 0.00000 0.00000
|
|
7 5PZ 0.11065 0.06341 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.81403 1.98918
|
|
9 6PY 0.00000 0.00000 -0.98354 0.00000 0.00000
|
|
10 6PZ 3.33408 3.19499 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.49547 -0.30788
|
|
12 7PY 0.00000 0.00000 -0.46115 0.00000 0.00000
|
|
13 7PZ 1.85122 0.21772 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.02197 -0.02817 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.04630 0.00752
|
|
16 8D-1 0.00000 0.00000 -0.05052 0.00000 0.00000
|
|
17 8D+2 0.00226 -0.00129 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -1.46676 0.42036 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 1.74129 -0.74257
|
|
21 9D-1 0.00000 0.00000 1.78465 0.00000 0.00000
|
|
22 9D+2 0.05100 0.01730 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.17034 0.18900 0.00000 0.00000 0.00000
|
|
25 2S 9.67657 7.39776 0.00000 0.00000 0.00000
|
|
26 3S 2.26114 1.05273 0.00000 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 -0.03396 -0.05154
|
|
28 4PY 0.00000 0.00000 -0.03083 0.00000 0.00000
|
|
29 4PZ 0.01414 -0.00572 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 2.04887 -1.12453
|
|
31 5PY 0.00000 0.00000 2.12805 0.00000 0.00000
|
|
32 5PZ 2.74029 4.21648 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.86047 0.86370 0.96300 1.52364 1.53520
|
|
1 1 C 1S 0.03099 0.00000 0.04011 0.00000 0.00000
|
|
2 2S -0.14725 0.00000 -0.89466 0.00000 0.00000
|
|
3 3S -1.88783 0.00000 1.66871 0.00000 0.00000
|
|
4 4S -2.09198 0.00000 -1.42508 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.08036
|
|
6 5PY 0.00000 -1.09208 0.00000 0.08618 0.00000
|
|
7 5PZ -0.96593 0.00000 -0.13678 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18231
|
|
9 6PY 0.00000 1.84171 0.00000 0.17311 0.00000
|
|
10 6PZ 2.64379 0.00000 0.82471 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02657
|
|
12 7PY 0.00000 -0.31294 0.00000 -0.02591 0.00000
|
|
13 7PZ 0.33531 0.00000 0.14422 0.00000 0.00000
|
|
14 8D 0 -0.18919 0.00000 0.26224 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.81131
|
|
16 8D-1 0.00000 0.00801 0.00000 0.81215 0.00000
|
|
17 8D+2 0.00082 0.00000 -0.00167 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.36053 0.00000 -1.00130 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.65980
|
|
21 9D-1 0.00000 -0.64251 0.00000 -0.64828 0.00000
|
|
22 9D+2 0.00104 0.00000 0.01182 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.26883 0.00000 1.13402 0.00000 0.00000
|
|
25 2S 4.15513 0.00000 -0.46319 0.00000 0.00000
|
|
26 3S 0.62981 0.00000 0.75106 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.60789
|
|
28 4PY 0.00000 -0.06355 0.00000 -0.60640 0.00000
|
|
29 4PZ 0.25033 0.00000 -0.20653 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.04455
|
|
31 5PY 0.00000 -0.97716 0.00000 -0.03801 0.00000
|
|
32 5PZ 0.70475 0.00000 -0.55132 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.60223 1.64369 1.64388 2.07821 2.12954
|
|
1 1 C 1S 0.13185 0.00000 -0.01046 -0.12792 0.00000
|
|
2 2S 1.97518 0.00000 -0.14806 -1.79471 0.00000
|
|
3 3S -9.82198 0.00000 0.75924 8.72144 0.00000
|
|
4 4S -3.30095 0.00000 0.25184 2.05500 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17200
|
|
7 5PZ -0.18904 0.00000 0.01167 0.35958 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.30644
|
|
10 6PZ 5.10194 0.00000 -0.39250 -4.42975 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.18667
|
|
13 7PZ 1.10705 0.00000 -0.08583 -0.43548 0.00000
|
|
14 8D 0 0.57573 0.00000 -0.04076 0.81373 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 0.96485
|
|
17 8D+2 0.08751 0.00000 1.15381 0.00164 0.00000
|
|
18 8D-2 0.00000 1.15715 0.00000 0.00000 0.00000
|
|
19 9D 0 -1.65377 0.00000 0.12901 0.67841 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 -0.56279
|
|
22 9D+2 -0.04045 0.00000 -0.54789 0.00129 0.00000
|
|
23 9D-2 0.00000 -0.54943 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.63846 0.00000 -0.04931 -1.23659 0.00000
|
|
25 2S 10.72124 0.00000 -0.83254 -8.23346 0.00000
|
|
26 3S 1.18274 0.00000 -0.08935 -0.75830 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 1.08065
|
|
29 4PZ 0.25307 0.00000 -0.02507 0.41814 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 -0.85893
|
|
32 5PZ 3.16926 0.00000 -0.24550 -3.28611 0.00000
|
|
31 32
|
|
V V
|
|
Eigenvalues -- 2.13126 2.66416
|
|
1 1 C 1S 0.00000 -0.08211
|
|
2 2S 0.00000 0.20491
|
|
3 3S 0.00000 3.12154
|
|
4 4S 0.00000 0.49130
|
|
5 5PX -0.16390 0.00000
|
|
6 5PY 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.99750
|
|
8 6PX 0.30352 0.00000
|
|
9 6PY 0.00000 0.00000
|
|
10 6PZ 0.00000 -1.76912
|
|
11 7PX 0.18758 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.10754
|
|
14 8D 0 0.00000 1.21571
|
|
15 8D+1 0.96562 0.00000
|
|
16 8D-1 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00352
|
|
18 8D-2 0.00000 0.00000
|
|
19 9D 0 0.00000 0.15927
|
|
20 9D+1 -0.56337 0.00000
|
|
21 9D-1 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00208
|
|
23 9D-2 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -1.64662
|
|
25 2S 0.00000 -2.85812
|
|
26 3S 0.00000 -0.03981
|
|
27 4PX 1.08036 0.00000
|
|
28 4PY 0.00000 0.00000
|
|
29 4PZ 0.00000 -1.60187
|
|
30 5PX -0.85727 0.00000
|
|
31 5PY 0.00000 0.00000
|
|
32 5PZ 0.00000 -0.71905
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03979
|
|
2 2S -0.08258 0.22645
|
|
3 3S -0.13245 0.25811 0.32614
|
|
4 4S -0.01075 0.01611 0.03409 0.00909
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.42191
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02231 0.04969 0.13883 0.04536 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.30117
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01021 0.04531 0.09241 0.02409 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02777
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00090 0.00542 0.00782 0.00124 0.00000
|
|
14 8D 0 0.00154 -0.00134 -0.00796 -0.00336 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01422
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00017 0.00045 0.00039 -0.00003 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00008 -0.00463 -0.00727 -0.00137 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01875
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00083 0.00186 0.00209 0.00012 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.02748 0.05751 -0.00655 -0.03274 0.00000
|
|
25 2S 0.02662 -0.02243 -0.06056 -0.01916 0.00000
|
|
26 3S 0.00138 -0.00030 -0.00602 -0.00289 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01178
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00624 0.01113 0.00817 -0.00154 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00182
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00773 -0.00438 -0.00742 -0.00146 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.23162
|
|
8 6PX 0.00000 0.00000 0.21498
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.12023 0.00000 0.00000 0.06425
|
|
11 7PX 0.00000 0.00000 0.01982 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00572 0.00000 0.00000 0.00336
|
|
14 8D 0 0.00000 -0.01748 0.00000 0.00000 -0.00885
|
|
15 8D+1 0.00000 0.00000 -0.01015 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00022 0.00000 0.00000 -0.00006
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00654 0.00000 0.00000 -0.00370
|
|
20 9D+1 0.00000 0.00000 -0.01338 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00032 0.00000 0.00000 0.00033
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.18198 0.00000 0.00000 -0.08582
|
|
25 2S 0.00000 -0.09727 0.00000 0.00000 -0.05050
|
|
26 3S 0.00000 -0.01520 0.00000 0.00000 -0.00762
|
|
27 4PX 0.00000 0.00000 0.00841 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 -0.00993 0.00000 0.00000 -0.00397
|
|
30 5PX 0.00000 0.00000 -0.00130 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 -0.00691 0.00000 0.00000 -0.00380
|
|
11 12 13 14 15
|
|
11 7PX 0.00183
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00022
|
|
14 8D 0 0.00000 0.00000 -0.00038 0.00135
|
|
15 8D+1 -0.00094 0.00000 0.00000 0.00000 0.00048
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00023 0.00046 0.00000
|
|
20 9D+1 -0.00123 0.00000 0.00000 0.00000 0.00063
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 -0.00263 0.01481 0.00000
|
|
25 2S 0.00000 0.00000 -0.00241 0.00734 0.00000
|
|
26 3S 0.00000 0.00000 -0.00032 0.00118 0.00000
|
|
27 4PX 0.00078 0.00000 0.00000 0.00000 -0.00040
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00001 0.00090 0.00000
|
|
30 5PX -0.00012 0.00000 0.00000 0.00000 0.00006
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 -0.00022 0.00049 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 0.00024
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00039 0.00000 0.00371 0.00000
|
|
25 2S 0.00000 0.00009 0.00000 0.00274 0.00000
|
|
26 3S 0.00000 0.00002 0.00000 0.00038 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00052
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00004 0.00000 0.00009 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00002
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00055 0.00000 0.18629
|
|
25 2S 0.00000 -0.00015 0.00000 0.07556 0.04114
|
|
26 3S 0.00000 0.00000 0.00000 0.01326 0.00638
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00010 0.00000 0.01376 0.00403
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 -0.00003 0.00000 0.00407 0.00302
|
|
26 27 28 29 30
|
|
26 3S 0.00104
|
|
27 4PX 0.00000 0.00033
|
|
28 4PY 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00083 0.00000 0.00000 0.00125
|
|
30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00001
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00042 0.00000 0.00000 0.00010 0.00000
|
|
31 32
|
|
31 5PY 0.00000
|
|
32 5PZ 0.00000 0.00028
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03979
|
|
2 2S -0.08258 0.22645
|
|
3 3S -0.13245 0.25811 0.32614
|
|
4 4S -0.01075 0.01611 0.03409 0.00909
|
|
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 -0.02231 0.04969 0.13883 0.04536 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 -0.01021 0.04531 0.09241 0.02409 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 -0.00090 0.00542 0.00782 0.00124 0.00000
|
|
14 8D 0 0.00154 -0.00134 -0.00796 -0.00336 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 0.00017 0.00045 0.00039 -0.00003 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00008 -0.00463 -0.00727 -0.00137 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 -0.00083 0.00186 0.00209 0.00012 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.02748 0.05751 -0.00655 -0.03274 0.00000
|
|
25 2S 0.02662 -0.02243 -0.06056 -0.01916 0.00000
|
|
26 3S 0.00138 -0.00030 -0.00602 -0.00289 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00624 0.01113 0.00817 -0.00154 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00773 -0.00438 -0.00742 -0.00146 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.23162
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.12023 0.00000 0.00000 0.06425
|
|
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 0.00572 0.00000 0.00000 0.00336
|
|
14 8D 0 0.00000 -0.01748 0.00000 0.00000 -0.00885
|
|
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 -0.00022 0.00000 0.00000 -0.00006
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00654 0.00000 0.00000 -0.00370
|
|
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 0.00032 0.00000 0.00000 0.00033
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.18198 0.00000 0.00000 -0.08582
|
|
25 2S 0.00000 -0.09727 0.00000 0.00000 -0.05050
|
|
26 3S 0.00000 -0.01520 0.00000 0.00000 -0.00762
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 -0.00993 0.00000 0.00000 -0.00397
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 -0.00691 0.00000 0.00000 -0.00380
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00022
|
|
14 8D 0 0.00000 0.00000 -0.00038 0.00135
|
|
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 0.00002 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00023 0.00046 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 0.00004 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 -0.00263 0.01481 0.00000
|
|
25 2S 0.00000 0.00000 -0.00241 0.00734 0.00000
|
|
26 3S 0.00000 0.00000 -0.00032 0.00118 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00001 0.00090 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 -0.00022 0.00049 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 0.00024
|
|
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 -0.00004 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00039 0.00000 0.00371 0.00000
|
|
25 2S 0.00000 0.00009 0.00000 0.00274 0.00000
|
|
26 3S 0.00000 0.00002 0.00000 0.00038 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00004 0.00000 0.00009 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00002
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00055 0.00000 0.18629
|
|
25 2S 0.00000 -0.00015 0.00000 0.07556 0.04114
|
|
26 3S 0.00000 0.00000 0.00000 0.01326 0.00638
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00010 0.00000 0.01376 0.00403
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 -0.00003 0.00000 0.00407 0.00302
|
|
26 27 28 29 30
|
|
26 3S 0.00104
|
|
27 4PX 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00083 0.00000 0.00000 0.00125
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00042 0.00000 0.00000 0.00010 0.00000
|
|
31 32
|
|
31 5PY 0.00000
|
|
32 5PZ 0.00000 0.00028
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.07959
|
|
2 2S -0.03405 0.45290
|
|
3 3S -0.04758 0.41319 0.65229
|
|
4 4S -0.00160 0.01370 0.05229 0.01818
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.42191
|
|
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 0.15985
|
|
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 0.00423
|
|
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 2 H 1S -0.00252 0.03596 -0.00578 -0.02192 0.00000
|
|
25 2S 0.00460 -0.02056 -0.08716 -0.02783 0.00000
|
|
26 3S 0.00013 -0.00017 -0.00666 -0.00513 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00235
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00105 0.00851 0.00397 -0.00018 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00212 -0.00505 -0.00896 -0.00080 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.46323
|
|
8 6PX 0.00000 0.00000 0.21498
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.12763 0.00000 0.00000 0.12849
|
|
11 7PX 0.00000 0.00000 0.01189 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00174 0.00000 0.00000 0.00403
|
|
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 2 H 1S 0.00000 0.13563 0.00000 0.00000 0.09668
|
|
25 2S 0.00000 0.04087 0.00000 0.00000 0.05454
|
|
26 3S 0.00000 0.00107 0.00000 0.00000 0.00236
|
|
27 4PX 0.00000 0.00000 0.00236 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00815 0.00000 0.00000 0.00032
|
|
30 5PX 0.00000 0.00000 -0.00093 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00017 0.00000 0.00000 -0.00181
|
|
11 12 13 14 15
|
|
11 7PX 0.00183
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00045
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00269
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
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 0.00046 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
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 2 H 1S 0.00000 0.00000 0.00130 0.01173 0.00000
|
|
25 2S 0.00000 0.00000 0.00218 0.00120 0.00000
|
|
26 3S 0.00000 0.00000 0.00021 0.00001 0.00000
|
|
27 4PX 0.00009 0.00000 0.00000 0.00000 0.00017
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
30 5PX -0.00007 0.00000 0.00000 0.00000 -0.00001
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 -0.00017 -0.00013 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 0.00047
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
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 2 H 1S 0.00000 0.00000 0.00000 0.00309 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00127 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00003
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.37257
|
|
25 2S 0.00000 0.00000 0.00000 0.10350 0.08228
|
|
26 3S 0.00000 0.00000 0.00000 0.00806 0.00903
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00208
|
|
27 4PX 0.00000 0.00033
|
|
28 4PY 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00249
|
|
30 5PX 0.00000 -0.00002 0.00000 0.00000 0.00001
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
31 32
|
|
31 5PY 0.00000
|
|
32 5PZ 0.00000 0.00056
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99963 0.99982 0.99982 0.00000
|
|
2 2S 0.86444 0.43222 0.43222 0.00000
|
|
3 3S 0.96561 0.48280 0.48280 0.00000
|
|
4 4S 0.02670 0.01335 0.01335 0.00000
|
|
5 5PX 0.58779 0.58779 0.00000 0.58779
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.77848 0.38924 0.38924 0.00000
|
|
8 6PX 0.38814 0.38814 0.00000 0.38814
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.41225 0.20612 0.20612 0.00000
|
|
11 7PX 0.01796 0.01796 0.00000 0.01796
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00974 0.00487 0.00487 0.00000
|
|
14 8D 0 0.01635 0.00817 0.00817 0.00000
|
|
15 8D+1 0.00095 0.00095 0.00000 0.00095
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00001 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00507 0.00254 0.00254 0.00000
|
|
20 9D+1 0.00131 0.00131 0.00000 0.00131
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00003 0.00002 0.00002 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.73830 0.36915 0.36915 0.00000
|
|
25 2S 0.16391 0.08196 0.08196 0.00000
|
|
26 3S 0.01100 0.00550 0.00550 0.00000
|
|
27 4PX 0.00546 0.00546 0.00000 0.00546
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.02265 0.01132 0.01132 0.00000
|
|
30 5PX -0.00161 -0.00161 0.00000 -0.00161
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ -0.01417 -0.00708 -0.00708 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 5.850551 0.223912
|
|
2 H 0.223912 0.701624
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.992588 0.003561
|
|
2 H 0.003561 0.000289
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.074464 0.996149
|
|
2 H 0.074464 0.003851
|
|
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>= 19.7442
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.5665 Tot= 1.5665
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.8425 YY= -5.6671 ZZ= -7.7841
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7446 YY= 1.4308 ZZ= -0.6862
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1852 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.8175 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.5924 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.3547 YYYY= -5.6108 ZZZZ= -15.7302 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.6608 XXZZ= -4.5667 YYZZ= -3.7501
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.808234701212D+00 E-N=-9.473198064433D+01 KE= 3.820299072054D+01
|
|
Symmetry A1 KE= 3.700420585918D+01
|
|
Symmetry A2 KE= 8.433099947229D-37
|
|
Symmetry B1 KE= 1.198784861358D+00
|
|
Symmetry B2 KE= 8.989446615644D-33
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -11.334876 16.049778
|
|
2 O -0.872538 1.298756
|
|
3 O -0.474422 1.153569
|
|
4 O -0.414635 1.198785
|
|
5 V 0.017783 0.505281
|
|
6 V 0.037170 0.081526
|
|
7 V 0.115671 0.177534
|
|
8 V 0.119458 0.188637
|
|
9 V 0.148241 0.549758
|
|
10 V 0.175624 0.323485
|
|
11 V 0.274300 0.652252
|
|
12 V 0.363553 0.471257
|
|
13 V 0.369376 0.486588
|
|
14 V 0.442270 0.518900
|
|
15 V 0.442289 0.518550
|
|
16 V 0.500339 0.708271
|
|
17 V 0.575635 0.843813
|
|
18 V 0.584087 0.714563
|
|
19 V 0.591021 0.703868
|
|
20 V 0.809788 1.932149
|
|
21 V 0.860467 2.138937
|
|
22 V 0.863696 2.231998
|
|
23 V 0.962997 1.812112
|
|
24 V 1.523636 2.038602
|
|
25 V 1.535203 2.035066
|
|
26 V 1.602229 2.264775
|
|
27 V 1.643693 2.205621
|
|
28 V 1.643880 2.205699
|
|
29 V 2.078206 2.858391
|
|
30 V 2.129544 2.598405
|
|
31 V 2.131259 2.595433
|
|
32 V 2.664156 4.020234
|
|
Total kinetic energy from orbitals= 3.940177558190D+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 1.220724 -0.611665 -0.609059
|
|
2 Atom 0.000262 -0.066181 0.065918
|
|
--------------------------------------------------------
|
|
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 -0.6117 -82.080 -29.288 -27.379 0.0000 1.0000 0.0000
|
|
1 C(13) Bbb -0.6091 -81.730 -29.163 -27.262 0.0000 0.0000 1.0000
|
|
Bcc 1.2207 163.809 58.451 54.641 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0662 -35.311 -12.600 -11.778 0.0000 1.0000 0.0000
|
|
2 H(1) Bbb 0.0003 0.140 0.050 0.047 1.0000 0.0000 0.0000
|
|
Bcc 0.0659 35.171 12.550 11.732 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 6.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H1(2)\LOOS\04-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.1306
|
|
2603\\Version=ES64L-G09RevD.01\HF=-38.2712037\MP2=-38.3584898\MP3=-38.
|
|
3780382\PUHF=-38.2712037\PMP2-0=-38.3584898\MP4SDQ=-38.3825213\CCSD=-3
|
|
8.3848699\CCSD(T)=-38.3872467\RMSD=2.676e-09\PG=C*V [C*(H1C1)]\\@
|
|
|
|
|
|
|
|
IN THIS SHORT LIFE
|
|
|
|
THAT ONLY LASTS AN HOUR
|
|
|
|
HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER....
|
|
|
|
|
|
EMILY DICKINSON BOLTS OF MELODY NO. 521
|
|
Job cpu time: 0 days 0 hours 7 minutes 59.8 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:16:04 2019.
|