1815 lines
108 KiB
Plaintext
1815 lines
108 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH2_1A1.inp
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Output=CH2_1A1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6984.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6985.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=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 Fri Apr 5 14:53:22 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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H 1 CH
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H 1 CH 2 HCH
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Variables:
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CH 1.11793
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HCH 99.85526
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NAtoms= 3 NQM= 3 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 3
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IAtWgt= 12 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.117929
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3 1 0 1.101432 0.000000 -0.191345
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 H 1.117929 0.000000
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3 H 1.117929 1.710950 0.000000
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Stoichiometry CH2
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Framework group C2V[C2(C),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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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 0.179918
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2 1 0 0.000000 0.855475 -0.539754
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3 1 0 0.000000 -0.855475 -0.539754
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---------------------------------------------------------------------
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Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582
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Leave Link 202 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-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 39 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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 1.616613727611 -1.019987452081
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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 1.616613727611 -1.019987452081
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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 1.616613727611 -1.019987452081
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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 1.616613727611 -1.019987452081
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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 1.616613727611 -1.019987452081
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.616613727611 -1.019987452081
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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 H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.616613727611 -1.019987452081
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.616613727611 -1.019987452081
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.616613727611 -1.019987452081
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.616613727611 -1.019987452081
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0.1410000000D+00 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 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 12 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 18 symmetry adapted basis functions of A1 symmetry.
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There are 4 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 12 symmetry adapted basis functions of B2 symmetry.
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41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
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4 alpha electrons 4 beta electrons
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nuclear repulsion energy 5.9895466256 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 41 RedAO= T EigKep= 9.72D-04 NBF= 18 4 7 12
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NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12
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Leave Link 302 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.0
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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= -38.9108516532575
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1)
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Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
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(A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
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(B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2)
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(A1) (B1) (B2) (A2) (A1) (A1) (B2)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 14:53:23 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=1235537.
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IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397
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LenX= 33329397 LenY= 33327107
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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= 861 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= -38.8637982660035
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DIIS: error= 2.11D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.8637982660035 IErMin= 1 ErrMin= 2.11D-02
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ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 2.47D-02
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IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-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= 0.426 Goal= None Shift= 0.000
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GapD= 0.426 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=7.63D-03 MaxDP=6.83D-02 OVMax= 6.39D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -38.8827716897564 Delta-E= -0.018973423753 Rises=F Damp=F
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DIIS: error= 5.27D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -38.8827716897564 IErMin= 2 ErrMin= 5.27D-03
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ErrMax= 5.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 2.47D-02
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IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-02
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Coeff-Com: 0.829D-01 0.917D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.785D-01 0.922D+00
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Gap= 0.432 Goal= None Shift= 0.000
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RMSDP=9.08D-04 MaxDP=1.63D-02 DE=-1.90D-02 OVMax= 1.62D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -38.8839307623285 Delta-E= -0.001159072572 Rises=F Damp=F
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DIIS: error= 9.93D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -38.8839307623285 IErMin= 3 ErrMin= 9.93D-04
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ErrMax= 9.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 1.20D-03
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IDIUse=3 WtCom= 9.90D-01 WtEn= 9.93D-03
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Coeff-Com: -0.214D-01 0.698D-01 0.952D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.212D-01 0.691D-01 0.952D+00
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Gap= 0.425 Goal= None Shift= 0.000
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RMSDP=2.02D-04 MaxDP=3.05D-03 DE=-1.16D-03 OVMax= 3.17D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -38.8839824907439 Delta-E= -0.000051728415 Rises=F Damp=F
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DIIS: error= 2.66D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -38.8839824907439 IErMin= 4 ErrMin= 2.66D-04
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ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.31D-05
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IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03
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Coeff-Com: 0.641D-02-0.379D-01-0.345D+00 0.138D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.639D-02-0.378D-01-0.344D+00 0.138D+01
|
|
Gap= 0.425 Goal= None Shift= 0.000
|
|
RMSDP=1.12D-04 MaxDP=1.86D-03 DE=-5.17D-05 OVMax= 1.39D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -38.8839861845893 Delta-E= -0.000003693845 Rises=F Damp=F
|
|
DIIS: error= 4.98D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.8839861845893 IErMin= 5 ErrMin= 4.98D-05
|
|
ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.14D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01
|
|
Coeff: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01
|
|
Gap= 0.425 Goal= None Shift= 0.000
|
|
RMSDP=2.14D-05 MaxDP=4.26D-04 DE=-3.69D-06 OVMax= 3.77D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -38.8839863348669 Delta-E= -0.000000150278 Rises=F Damp=F
|
|
DIIS: error= 3.93D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.8839863348669 IErMin= 6 ErrMin= 3.93D-06
|
|
ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 3.30D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01
|
|
Coeff: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01
|
|
Gap= 0.425 Goal= None Shift= 0.000
|
|
RMSDP=1.65D-06 MaxDP=1.55D-05 DE=-1.50D-07 OVMax= 4.77D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -38.8839863368821 Delta-E= -0.000000002015 Rises=F Damp=F
|
|
DIIS: error= 9.89D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.8839863368821 IErMin= 7 ErrMin= 9.89D-07
|
|
ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.92D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00
|
|
Coeff-Com: 0.135D+01
|
|
Coeff: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00
|
|
Coeff: 0.135D+01
|
|
Gap= 0.425 Goal= None Shift= 0.000
|
|
RMSDP=2.28D-07 MaxDP=2.19D-06 DE=-2.02D-09 OVMax= 8.32D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -38.8839863369532 Delta-E= -0.000000000071 Rises=F Damp=F
|
|
DIIS: error= 2.20D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.8839863369532 IErMin= 8 ErrMin= 2.20D-07
|
|
ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 1.44D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01
|
|
Coeff-Com: -0.420D+00 0.136D+01
|
|
Coeff: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01
|
|
Coeff: -0.420D+00 0.136D+01
|
|
Gap= 0.425 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-07 MaxDP=1.80D-06 DE=-7.11D-11 OVMax= 1.84D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -38.8839863369564 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 3.38D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.8839863369564 IErMin= 9 ErrMin= 3.38D-08
|
|
ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 7.11D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02
|
|
Coeff-Com: 0.109D+00-0.471D+00 0.137D+01
|
|
Coeff: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02
|
|
Coeff: 0.109D+00-0.471D+00 0.137D+01
|
|
Gap= 0.425 Goal= None Shift= 0.000
|
|
RMSDP=1.66D-08 MaxDP=1.49D-07 DE=-3.18D-12 OVMax= 1.95D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -38.8839863369564 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 5.38D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -38.8839863369564 IErMin=10 ErrMin= 5.38D-09
|
|
ErrMax= 5.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-16 BMatP= 1.67D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02
|
|
Coeff-Com: -0.292D-01 0.136D+00-0.502D+00 0.139D+01
|
|
Coeff: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02
|
|
Coeff: -0.292D-01 0.136D+00-0.502D+00 0.139D+01
|
|
Gap= 0.425 Goal= None Shift= 0.000
|
|
RMSDP=1.80D-09 MaxDP=1.86D-08 DE=-1.42D-14 OVMax= 3.38D-08
|
|
|
|
SCF Done: E(ROHF) = -38.8839863370 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.18D-08 -V/T= 2.0026
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.878493632416D+01 PE=-1.022250634712D+02 EE= 1.856659418444D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 14:53:23 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 41
|
|
NBasis= 41 NAE= 4 NBE= 4 NFC= 0 NFV= 0
|
|
NROrb= 41 NOA= 4 NOB= 4 NVA= 37 NVB= 37
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.11979737D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.11979737D+02
|
|
|
|
Singles contribution to E2= -0.1273639540D-16
|
|
Leave Link 801 at Fri Apr 5 14:53:23 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 33354389
|
|
LASXX= 33954 LTotXX= 33954 LenRXX= 71793
|
|
LTotAB= 37839 MaxLAS= 113324 LenRXY= 0
|
|
NonZer= 105747 LenScr= 720896 LnRSAI= 113324
|
|
LnScr1= 720896 LExtra= 0 Total= 1626909
|
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 4 LenV= 33354389
|
|
LASXX= 33954 LTotXX= 33954 LenRXX= 64237
|
|
LTotAB= 30283 MaxLAS= 113324 LenRXY= 0
|
|
NonZer= 98191 LenScr= 720896 LnRSAI= 113324
|
|
LnScr1= 720896 LExtra= 0 Total= 1619353
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.3480014126D-02 E2= -0.9094471655D-02
|
|
alpha-beta T2 = 0.3806507532D-01 E2= -0.9990931254D-01
|
|
beta-beta T2 = 0.3480014126D-02 E2= -0.9094471655D-02
|
|
ANorm= 0.1022264693D+01
|
|
E2 = -0.1180982559D+00 EUMP2 = -0.39002084592807D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.38883986337D+02 E(PMP2)= -0.39002084593D+02
|
|
Leave Link 804 at Fri Apr 5 14:53:24 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=1195296.
|
|
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= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.23420692D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.9177573D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1157943202
|
|
E3= -0.21070916D-01 EROMP3= -0.39023155508D+02
|
|
E4(SDQ)= -0.40891190D-02 ROMP4(SDQ)= -0.39027244627D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11574848 E(Corr)= -38.999734816
|
|
NORM(A)= 0.10212484D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6947108D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1187446410
|
|
DE(Corr)= -0.13643402 E(CORR)= -39.020420359 Delta=-2.07D-02
|
|
NORM(A)= 0.10224982D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5394498D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1244378854
|
|
DE(Corr)= -0.13719811 E(CORR)= -39.021184450 Delta=-7.64D-04
|
|
NORM(A)= 0.10254946D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2201977D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1520090143
|
|
DE(Corr)= -0.13895819 E(CORR)= -39.022944523 Delta=-1.76D-03
|
|
NORM(A)= 0.10476422D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.9299408D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1423706555
|
|
DE(Corr)= -0.14757982 E(CORR)= -39.031566157 Delta=-8.62D-03
|
|
NORM(A)= 0.10393618D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.0315865D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1459063119
|
|
DE(Corr)= -0.14469898 E(CORR)= -39.028685317 Delta= 2.88D-03
|
|
NORM(A)= 0.10434230D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4339028D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1458772560
|
|
DE(Corr)= -0.14588361 E(CORR)= -39.029869943 Delta=-1.18D-03
|
|
NORM(A)= 0.10433976D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.9310407D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1458480467
|
|
DE(Corr)= -0.14586386 E(CORR)= -39.029850194 Delta= 1.97D-05
|
|
NORM(A)= 0.10433523D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.7892052D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1458522301
|
|
DE(Corr)= -0.14584926 E(CORR)= -39.029835594 Delta= 1.46D-05
|
|
NORM(A)= 0.10433674D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1546903D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1458530919
|
|
DE(Corr)= -0.14585220 E(CORR)= -39.029838538 Delta=-2.94D-06
|
|
NORM(A)= 0.10433711D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.7321500D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1458532366
|
|
DE(Corr)= -0.14585302 E(CORR)= -39.029839358 Delta=-8.20D-07
|
|
NORM(A)= 0.10433720D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.0106893D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1458531450
|
|
DE(Corr)= -0.14585319 E(CORR)= -39.029839525 Delta=-1.67D-07
|
|
NORM(A)= 0.10433718D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.5946827D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1458530827
|
|
DE(Corr)= -0.14585311 E(CORR)= -39.029839447 Delta= 7.79D-08
|
|
NORM(A)= 0.10433717D+01
|
|
CI/CC converged in 13 iterations to DelEn= 7.79D-08 Conv= 1.00D-07 ErrA1= 4.59D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.10D-02
|
|
Time for triples= 18.35 seconds.
|
|
T4(CCSD)= -0.36548290D-02
|
|
T5(CCSD)= 0.51613016D-04
|
|
CCSD(T)= -0.39033442663D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 14:54:11 2019, MaxMem= 33554432 cpu: 21.0
|
|
(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 (A1) (A1) (B2) (A1)
|
|
Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1)
|
|
(A2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1)
|
|
(B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2)
|
|
(A1) (B1) (A2) (B2) (A1) (A1) (B2)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900
|
|
Alpha virt. eigenvalues -- 0.02567 0.03538 0.06032 0.11871 0.15104
|
|
Alpha virt. eigenvalues -- 0.15169 0.17861 0.28777 0.30202 0.34294
|
|
Alpha virt. eigenvalues -- 0.36543 0.38751 0.45143 0.50775 0.54834
|
|
Alpha virt. eigenvalues -- 0.57303 0.57344 0.60870 0.61197 0.65114
|
|
Alpha virt. eigenvalues -- 0.91907 0.91934 0.93961 0.98679 1.33201
|
|
Alpha virt. eigenvalues -- 1.51685 1.57330 1.57990 1.68470 1.96581
|
|
Alpha virt. eigenvalues -- 2.06353 2.13065 2.16473 2.16721 2.38569
|
|
Alpha virt. eigenvalues -- 2.68285 2.78239
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
|
|
Eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900 0.02567
|
|
1 1 C 1S 0.99777 -0.18125 0.00000 -0.09196 0.00000
|
|
2 2S 0.01847 0.39306 0.00000 0.21639 0.00000
|
|
3 3S -0.02257 0.28685 0.00000 0.41424 0.00000
|
|
4 4S -0.00629 -0.02120 0.00000 0.09602 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.34980
|
|
6 5PY 0.00000 0.00000 0.44055 0.00000 0.00000
|
|
7 5PZ -0.00299 -0.12628 0.00000 0.49597 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.33983
|
|
9 6PY 0.00000 0.00000 0.16249 0.00000 0.00000
|
|
10 6PZ 0.00707 -0.00387 0.00000 0.32689 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.58116
|
|
12 7PY 0.00000 0.00000 -0.01521 0.00000 0.00000
|
|
13 7PZ 0.00126 0.00372 0.00000 0.04262 0.00000
|
|
14 8D 0 0.00056 0.00719 0.00000 -0.02433 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01026
|
|
16 8D-1 0.00000 0.00000 -0.04530 0.00000 0.00000
|
|
17 8D+2 -0.00107 -0.00711 0.00000 0.00817 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00032 -0.00439 0.00000 -0.02680 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.05685
|
|
21 9D-1 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
22 9D+2 0.00139 -0.00096 0.00000 0.00010 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00001 0.24465 0.31972 -0.15623 0.00000
|
|
25 2S 0.01110 0.05304 0.19413 -0.10363 0.00000
|
|
26 3S 0.00118 0.00819 0.03271 -0.01336 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01653
|
|
28 4PY 0.00071 -0.02505 -0.00835 0.01104 0.00000
|
|
29 4PZ -0.00054 0.01611 0.01724 0.00619 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00778
|
|
31 5PY -0.00271 -0.01049 -0.02156 0.00756 0.00000
|
|
32 5PZ 0.00226 -0.00227 0.01462 -0.00251 0.00000
|
|
33 3 H 1S 0.00001 0.24465 -0.31972 -0.15623 0.00000
|
|
34 2S 0.01110 0.05304 -0.19413 -0.10363 0.00000
|
|
35 3S 0.00118 0.00819 -0.03271 -0.01336 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01653
|
|
37 4PY -0.00071 0.02505 -0.00835 -0.01104 0.00000
|
|
38 4PZ -0.00054 0.01611 -0.01724 0.00619 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00778
|
|
40 5PY 0.00271 0.01049 -0.02156 -0.00756 0.00000
|
|
41 5PZ 0.00226 -0.00227 -0.01462 -0.00251 0.00000
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 0.03538 0.06032 0.11871 0.15104 0.15169
|
|
1 1 C 1S -0.03233 0.00000 -0.01938 0.00000 0.00000
|
|
2 2S 0.04395 0.00000 -0.01896 0.00000 0.00000
|
|
3 3S 0.73427 0.00000 0.64532 0.00000 0.00000
|
|
4 4S 2.69986 0.00000 2.22924 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.34087
|
|
6 5PY 0.00000 -0.08036 0.00000 0.06787 0.00000
|
|
7 5PZ -0.04139 0.00000 0.14782 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.44257
|
|
9 6PY 0.00000 -0.13136 0.00000 -1.40853 0.00000
|
|
10 6PZ -0.35893 0.00000 -0.16180 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.13748
|
|
12 7PY 0.00000 -1.29717 0.00000 -3.58033 0.00000
|
|
13 7PZ -0.49635 0.00000 -1.72574 0.00000 0.00000
|
|
14 8D 0 0.00160 0.00000 -0.02327 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.03173
|
|
16 8D-1 0.00000 -0.00318 0.00000 -0.02995 0.00000
|
|
17 8D+2 0.00328 0.00000 0.00438 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01490 0.00000 0.18907 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.13046
|
|
21 9D-1 0.00000 0.03994 0.00000 0.51397 0.00000
|
|
22 9D+2 -0.07968 0.00000 -0.04443 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00131 -0.02116 -0.03318 0.09706 0.00000
|
|
25 2S -0.67774 0.16786 -0.90970 2.99102 0.00000
|
|
26 3S -1.52446 3.93733 -0.77929 4.28162 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00164
|
|
28 4PY -0.00416 0.00745 0.01187 -0.00613 0.00000
|
|
29 4PZ 0.00435 -0.00962 -0.01030 0.00250 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.25942
|
|
31 5PY 0.13818 -0.07019 0.16373 -0.53315 0.00000
|
|
32 5PZ -0.12421 0.06837 0.07697 0.46520 0.00000
|
|
33 3 H 1S 0.00131 0.02116 -0.03318 -0.09706 0.00000
|
|
34 2S -0.67774 -0.16786 -0.90970 -2.99102 0.00000
|
|
35 3S -1.52446 -3.93733 -0.77929 -4.28162 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00164
|
|
37 4PY 0.00416 0.00745 -0.01187 -0.00613 0.00000
|
|
38 4PZ 0.00435 0.00962 -0.01030 -0.00250 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.25942
|
|
40 5PY -0.13818 -0.07019 -0.16373 -0.53315 0.00000
|
|
41 5PZ -0.12421 -0.06837 0.07697 -0.46520 0.00000
|
|
11 12 13 14 15
|
|
(A1)--V (B2)--V (A1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.17861 0.28777 0.30202 0.34294 0.36543
|
|
1 1 C 1S 0.05115 0.00000 -0.05160 -0.01331 0.00000
|
|
2 2S -0.25212 0.00000 0.06589 0.00898 0.00000
|
|
3 3S 1.75398 0.00000 0.57592 -0.02294 0.00000
|
|
4 4S 6.71625 0.00000 2.25697 1.97710 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.33999 0.00000 0.00000 0.00000
|
|
7 5PZ 0.05694 0.00000 -0.18024 -0.18922 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.86928 0.00000 0.00000 0.00000
|
|
10 6PZ -1.11271 0.00000 -0.33009 -1.30571 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.68786 0.00000 0.00000 0.00000
|
|
13 7PZ -0.98724 0.00000 -0.46786 -0.84776 0.00000
|
|
14 8D 0 0.01431 0.00000 0.03487 -0.02225 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.01171 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00031 0.00000 0.01910 -0.03514 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02497
|
|
19 9D 0 -0.05173 0.00000 -0.21595 0.37959 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.08911 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.25903 0.00000 -0.07503 0.30903 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.04092
|
|
24 2 H 1S -0.02186 -0.10066 -0.09095 -0.02087 0.00000
|
|
25 2S -2.36620 -1.16800 -1.51663 -0.93956 0.00000
|
|
26 3S -2.01507 1.84991 -0.33352 -0.40201 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.02096
|
|
28 4PY 0.02404 0.01284 0.01468 0.01504 0.00000
|
|
29 4PZ -0.00988 -0.00893 -0.00815 -0.01495 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 1.01819
|
|
31 5PY 0.48836 -0.21353 -0.54131 0.48152 0.00000
|
|
32 5PZ -0.56544 0.33000 -0.23040 0.99945 0.00000
|
|
33 3 H 1S -0.02186 0.10066 -0.09095 -0.02087 0.00000
|
|
34 2S -2.36620 1.16800 -1.51663 -0.93956 0.00000
|
|
35 3S -2.01507 -1.84991 -0.33352 -0.40201 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.02096
|
|
37 4PY -0.02404 0.01284 -0.01468 -0.01504 0.00000
|
|
38 4PZ -0.00988 0.00893 -0.00815 -0.01495 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 -1.01819
|
|
40 5PY -0.48836 -0.21353 0.54131 -0.48152 0.00000
|
|
41 5PZ -0.56544 -0.33000 -0.23040 0.99945 0.00000
|
|
16 17 18 19 20
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.38751 0.45143 0.50775 0.54834 0.57303
|
|
1 1 C 1S 0.00000 0.00000 -0.07909 0.00000 -0.12369
|
|
2 2S 0.00000 0.00000 -0.09360 0.00000 -0.06837
|
|
3 3S 0.00000 0.00000 4.96259 0.00000 8.87418
|
|
4 4S 0.00000 0.00000 5.82215 0.00000 3.14698
|
|
5 5PX 0.15543 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.02645 0.00000 0.07721 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.17065 0.00000 -0.01622
|
|
8 6PX 1.18877 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -4.95213 0.00000 -2.29713 0.00000
|
|
10 6PZ 0.00000 0.00000 -2.10644 0.00000 -2.58859
|
|
11 7PX 0.33949 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -2.36994 0.00000 -0.35120 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.43411 0.00000 -0.22570
|
|
14 8D 0 0.00000 0.00000 -0.01089 0.00000 0.01195
|
|
15 8D+1 0.00374 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.05817 0.00000 -0.00411 0.00000
|
|
17 8D+2 0.00000 0.00000 0.01331 0.00000 -0.03245
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.68283 0.00000 -0.14228
|
|
20 9D+1 0.07516 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 1.57324 0.00000 1.39122 0.00000
|
|
22 9D+2 0.00000 0.00000 -1.04903 0.00000 0.35888
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.10724 0.05242 -0.08273 -0.07272
|
|
25 2S 0.00000 8.27074 -4.74045 6.13284 -4.92836
|
|
26 3S 0.00000 1.87957 -1.26642 0.17062 -0.72765
|
|
27 4PX 0.02028 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 -0.01111 0.00299 0.02712 0.00411
|
|
29 4PZ 0.00000 0.01954 0.00135 0.03559 0.00411
|
|
30 5PX -1.02989 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 -1.46331 0.88090 -2.70720 2.07421
|
|
32 5PZ 0.00000 2.02199 -0.56145 -0.07712 -1.79713
|
|
33 3 H 1S 0.00000 0.10724 0.05242 0.08273 -0.07272
|
|
34 2S 0.00000 -8.27074 -4.74045 -6.13284 -4.92836
|
|
35 3S 0.00000 -1.87957 -1.26642 -0.17062 -0.72765
|
|
36 4PX 0.02028 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 -0.01111 -0.00299 0.02712 -0.00411
|
|
38 4PZ 0.00000 -0.01954 0.00135 -0.03559 0.00411
|
|
39 5PX -1.02989 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 -1.46331 -0.88090 -2.70720 -2.07421
|
|
41 5PZ 0.00000 -2.02199 -0.56145 0.07712 -1.79713
|
|
21 22 23 24 25
|
|
(B1)--V (B2)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.57344 0.60870 0.61197 0.65114 0.91907
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.04857 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.06666 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 2.56633 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 2.18184 0.00000
|
|
5 5PX -0.25260 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.17666 0.00000 0.00000 0.83235
|
|
7 5PZ 0.00000 0.00000 0.00000 0.15729 0.00000
|
|
8 6PX -1.45473 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -6.01471 0.00000 0.00000 -3.29080
|
|
10 6PZ 0.00000 0.00000 0.00000 0.15067 0.00000
|
|
11 7PX -0.60870 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.55594 0.00000 0.00000 0.40999
|
|
13 7PZ 0.00000 0.00000 0.00000 0.10528 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.03533 0.00000
|
|
15 8D+1 -0.04580 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.03091 0.00000 0.00000 0.32595
|
|
17 8D+2 0.00000 0.00000 0.00000 0.02627 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.06145 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -2.04168 0.00000
|
|
20 9D+1 1.65803 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.17073 0.00000 0.00000 -0.16039
|
|
22 9D+2 0.00000 0.00000 0.00000 -1.45712 0.00000
|
|
23 9D-2 0.00000 0.00000 1.98449 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.11481 0.00000 -0.00100 -0.41262
|
|
25 2S 0.00000 10.27877 0.00000 -2.17472 4.24791
|
|
26 3S 0.00000 0.73089 0.00000 -0.41573 -0.96583
|
|
27 4PX -0.02206 0.00000 0.01774 0.00000 0.00000
|
|
28 4PY 0.00000 0.00902 0.00000 0.00903 -0.14868
|
|
29 4PZ 0.00000 0.00089 0.00000 0.01769 0.20134
|
|
30 5PX 1.48433 0.00000 -1.64322 0.00000 0.00000
|
|
31 5PY 0.00000 -4.02332 0.00000 -0.60630 -1.03916
|
|
32 5PZ 0.00000 2.79866 0.00000 -1.68470 0.86640
|
|
33 3 H 1S 0.00000 -0.11481 0.00000 -0.00100 0.41262
|
|
34 2S 0.00000 -10.27877 0.00000 -2.17472 -4.24791
|
|
35 3S 0.00000 -0.73089 0.00000 -0.41573 0.96583
|
|
36 4PX -0.02206 0.00000 -0.01774 0.00000 0.00000
|
|
37 4PY 0.00000 0.00902 0.00000 -0.00903 -0.14868
|
|
38 4PZ 0.00000 -0.00089 0.00000 0.01769 -0.20134
|
|
39 5PX 1.48433 0.00000 1.64322 0.00000 0.00000
|
|
40 5PY 0.00000 -4.02332 0.00000 0.60630 -1.03916
|
|
41 5PZ 0.00000 -2.79866 0.00000 -1.68470 -0.86640
|
|
26 27 28 29 30
|
|
(B1)--V (A1)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 0.91934 0.93961 0.98679 1.33201 1.51685
|
|
1 1 C 1S 0.00000 -0.00495 0.05010 0.00000 0.00000
|
|
2 2S 0.00000 -0.21624 -0.70920 0.00000 0.00000
|
|
3 3S 0.00000 1.99539 1.73992 0.00000 0.00000
|
|
4 4S 0.00000 2.75985 -0.91512 0.00000 0.00000
|
|
5 5PX -1.09891 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.60696 0.00000
|
|
7 5PZ 0.00000 0.89217 -0.47063 0.00000 0.00000
|
|
8 6PX 2.41684 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -8.08879 0.00000
|
|
10 6PZ 0.00000 -2.56755 1.74522 0.00000 0.00000
|
|
11 7PX -0.15158 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -1.36275 0.00000
|
|
13 7PZ 0.00000 -0.59465 0.04233 0.00000 0.00000
|
|
14 8D 0 0.00000 0.05270 -0.00508 0.00000 0.00000
|
|
15 8D+1 -0.00061 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.40698 0.00000
|
|
17 8D+2 0.00000 -0.21342 -0.19614 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.77281
|
|
19 9D 0 0.00000 0.79226 -0.94348 0.00000 0.00000
|
|
20 9D+1 -0.78694 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 2.71490 0.00000
|
|
22 9D+2 0.00000 0.24892 0.14607 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.62306
|
|
24 2 H 1S 0.00000 0.40618 0.75951 0.92111 0.00000
|
|
25 2S 0.00000 -2.47575 -0.58413 10.07313 0.00000
|
|
26 3S 0.00000 -0.47928 0.26347 0.89613 0.00000
|
|
27 4PX -0.06671 0.00000 0.00000 0.00000 0.43830
|
|
28 4PY 0.00000 0.20401 0.11087 -0.09948 0.00000
|
|
29 4PZ 0.00000 -0.09031 -0.03354 -0.03551 0.00000
|
|
30 5PX -0.95266 0.00000 0.00000 0.00000 -0.00937
|
|
31 5PY 0.00000 0.52697 -0.19602 -2.06111 0.00000
|
|
32 5PZ 0.00000 0.42728 -0.92079 1.99338 0.00000
|
|
33 3 H 1S 0.00000 0.40618 0.75951 -0.92111 0.00000
|
|
34 2S 0.00000 -2.47575 -0.58413 -10.07313 0.00000
|
|
35 3S 0.00000 -0.47928 0.26347 -0.89613 0.00000
|
|
36 4PX -0.06671 0.00000 0.00000 0.00000 -0.43830
|
|
37 4PY 0.00000 -0.20401 -0.11087 -0.09948 0.00000
|
|
38 4PZ 0.00000 -0.09031 -0.03354 0.03551 0.00000
|
|
39 5PX -0.95266 0.00000 0.00000 0.00000 0.00937
|
|
40 5PY 0.00000 -0.52697 0.19602 -2.06111 0.00000
|
|
41 5PZ 0.00000 0.42728 -0.92079 -1.99338 0.00000
|
|
31 32 33 34 35
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 1.57330 1.57990 1.68470 1.96581 2.06353
|
|
1 1 C 1S -0.04476 0.00000 -0.11846 0.00000 -0.18145
|
|
2 2S -0.72764 0.00000 -1.64377 0.00000 -2.25508
|
|
3 3S 4.27234 0.00000 8.92632 0.00000 11.97974
|
|
4 4S 1.18364 0.00000 3.71681 0.00000 2.91111
|
|
5 5PX 0.00000 0.10121 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.16313 0.00000
|
|
7 5PZ 0.00135 0.00000 0.09226 0.00000 0.17449
|
|
8 6PX 0.00000 0.32337 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.98841 0.00000
|
|
10 6PZ -0.34451 0.00000 -3.13850 0.00000 -4.06576
|
|
11 7PX 0.00000 -0.01743 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.07677 0.00000
|
|
13 7PZ -0.15648 0.00000 -0.82597 0.00000 -0.46030
|
|
14 8D 0 0.69611 0.00000 -0.54490 0.00000 0.00037
|
|
15 8D+1 0.00000 0.86634 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.39256 0.00000
|
|
17 8D+2 0.25192 0.00000 0.66116 0.00000 -0.83312
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -1.23274 0.00000 0.47837 0.00000 0.34153
|
|
20 9D+1 0.00000 -0.68037 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.58606 0.00000
|
|
22 9D+2 -0.78100 0.00000 -0.96548 0.00000 -0.27827
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.03014 0.00000 -0.24131 0.02892 -0.96440
|
|
25 2S -2.28126 0.00000 -5.22665 1.93027 -5.67500
|
|
26 3S -0.20798 0.00000 -0.70470 -0.19930 -0.55356
|
|
27 4PX 0.00000 -0.39947 0.00000 0.00000 0.00000
|
|
28 4PY -0.22097 0.00000 0.14252 0.44372 -0.13507
|
|
29 4PZ -0.39576 0.00000 -0.08862 0.67717 0.03165
|
|
30 5PX 0.00000 -0.09011 0.00000 0.00000 0.00000
|
|
31 5PY 0.23916 0.00000 1.10111 -0.83911 1.80783
|
|
32 5PZ -1.00561 0.00000 -0.87288 -0.21794 -1.26307
|
|
33 3 H 1S 0.03014 0.00000 -0.24131 -0.02892 -0.96440
|
|
34 2S -2.28126 0.00000 -5.22665 -1.93027 -5.67500
|
|
35 3S -0.20798 0.00000 -0.70470 0.19930 -0.55356
|
|
36 4PX 0.00000 -0.39947 0.00000 0.00000 0.00000
|
|
37 4PY 0.22097 0.00000 -0.14252 0.44372 0.13507
|
|
38 4PZ -0.39576 0.00000 -0.08862 -0.67717 0.03165
|
|
39 5PX 0.00000 -0.09011 0.00000 0.00000 0.00000
|
|
40 5PY -0.23916 0.00000 -1.10111 -0.83911 -1.80783
|
|
41 5PZ -1.00561 0.00000 -0.87288 0.21794 -1.26307
|
|
36 37 38 39 40
|
|
(B1)--V (A2)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 2.13065 2.16473 2.16721 2.38569 2.68285
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.06360 -0.09319
|
|
2 2S 0.00000 0.00000 0.00000 -0.75406 0.54282
|
|
3 3S 0.00000 0.00000 0.00000 4.08211 3.42588
|
|
4 4S 0.00000 0.00000 0.00000 1.42873 1.04424
|
|
5 5PX -0.25206 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.62581 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.08492 -0.91707
|
|
8 6PX 0.33983 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -5.94125 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 -1.37309 -1.59846
|
|
11 7PX 0.24526 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.46257 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.09692 -0.24908
|
|
14 8D 0 0.00000 0.00000 0.00000 0.98647 0.19337
|
|
15 8D+1 0.89654 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.65820 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.44029 -0.78518
|
|
18 8D-2 0.00000 1.02907 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.24880 0.25385
|
|
20 9D+1 -0.45791 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 1.26080 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.45728 -0.02507
|
|
23 9D-2 0.00000 -0.65640 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.87186 -0.26884 -1.07248
|
|
25 2S 0.00000 0.00000 7.47906 -2.20407 -1.79790
|
|
26 3S 0.00000 0.00000 0.36415 -0.25863 -0.14033
|
|
27 4PX 0.78950 -0.76252 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.54021 0.53498 0.92992
|
|
29 4PZ 0.00000 0.00000 -0.11538 0.67907 -0.68961
|
|
30 5PX -0.54184 0.66907 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 -2.25535 0.26566 0.32800
|
|
32 5PZ 0.00000 0.00000 1.66500 -0.75229 -0.04595
|
|
33 3 H 1S 0.00000 0.00000 -0.87186 -0.26884 -1.07248
|
|
34 2S 0.00000 0.00000 -7.47906 -2.20407 -1.79790
|
|
35 3S 0.00000 0.00000 -0.36415 -0.25863 -0.14033
|
|
36 4PX 0.78950 0.76252 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 0.00000 0.54021 -0.53498 -0.92992
|
|
38 4PZ 0.00000 0.00000 0.11538 0.67907 -0.68961
|
|
39 5PX -0.54184 -0.66907 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00000 -2.25535 -0.26566 -0.32800
|
|
41 5PZ 0.00000 0.00000 -1.66500 -0.75229 -0.04595
|
|
41
|
|
(B2)--V
|
|
Eigenvalues -- 2.78239
|
|
1 1 C 1S 0.00000
|
|
2 2S 0.00000
|
|
3 3S 0.00000
|
|
4 4S 0.00000
|
|
5 5PX 0.00000
|
|
6 5PY -1.09047
|
|
7 5PZ 0.00000
|
|
8 6PX 0.00000
|
|
9 6PY -2.73304
|
|
10 6PZ 0.00000
|
|
11 7PX 0.00000
|
|
12 7PY 0.10924
|
|
13 7PZ 0.00000
|
|
14 8D 0 0.00000
|
|
15 8D+1 0.00000
|
|
16 8D-1 1.59585
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 9D 0 0.00000
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.30890
|
|
22 9D+2 0.00000
|
|
23 9D-2 0.00000
|
|
24 2 H 1S 1.42240
|
|
25 2S 2.78043
|
|
26 3S -0.38211
|
|
27 4PX 0.00000
|
|
28 4PY -0.83334
|
|
29 4PZ 0.76414
|
|
30 5PX 0.00000
|
|
31 5PY -0.57109
|
|
32 5PZ 0.55819
|
|
33 3 H 1S -1.42240
|
|
34 2S -2.78043
|
|
35 3S 0.38211
|
|
36 4PX 0.00000
|
|
37 4PY -0.83334
|
|
38 4PZ -0.76414
|
|
39 5PX 0.00000
|
|
40 5PY -0.57109
|
|
41 5PZ -0.55819
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03686
|
|
2 2S -0.07271 0.20167
|
|
3 3S -0.11261 0.20197 0.25439
|
|
4 4S -0.01126 0.01233 0.03383 0.00971
|
|
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 -0.02570 0.05763 0.16930 0.05032 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 -0.02230 0.06935 0.13414 0.03142 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 -0.00333 0.01071 0.01869 0.00401 0.00000
|
|
14 8D 0 0.00149 -0.00243 -0.00803 -0.00249 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 -0.00053 -0.00105 0.00137 0.00094 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00294 -0.00753 -0.01236 -0.00248 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 0.00155 -0.00033 -0.00027 0.00002 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000
|
|
25 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000
|
|
26 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00424 -0.00745 -0.00263 0.00159 0.00000
|
|
29 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00150 -0.00254 0.00018 0.00097 0.00000
|
|
32 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000
|
|
33 3 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000
|
|
34 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000
|
|
35 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00424 0.00745 0.00263 -0.00159 0.00000
|
|
38 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00150 0.00254 -0.00018 -0.00097 0.00000
|
|
41 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.19408
|
|
7 5PZ 0.00000 0.26195
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.07158 0.00000 0.00000 0.02640
|
|
10 6PZ 0.00000 0.16260 0.00000 0.00000 0.10692
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.00670 0.00000 0.00000 -0.00247 0.00000
|
|
13 7PZ 0.00000 0.02066 0.00000 0.00000 0.01393
|
|
14 8D 0 0.00000 -0.01298 0.00000 0.00000 -0.00798
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.01996 0.00000 0.00000 -0.00736 0.00000
|
|
17 8D+2 0.00000 0.00495 0.00000 0.00000 0.00269
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01274 0.00000 0.00000 -0.00875
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00006 0.00000 0.00000 0.00002 0.00000
|
|
22 9D+2 0.00000 0.00017 0.00000 0.00000 0.00005
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.14085 -0.10838 0.00000 0.05195 -0.05202
|
|
25 2S 0.08552 -0.05813 0.00000 0.03154 -0.03400
|
|
26 3S 0.01441 -0.00767 0.00000 0.00532 -0.00439
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY -0.00368 0.00864 0.00000 -0.00136 0.00371
|
|
29 4PZ 0.00760 0.00104 0.00000 0.00280 0.00196
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00950 0.00508 0.00000 -0.00350 0.00249
|
|
32 5PZ 0.00644 -0.00097 0.00000 0.00238 -0.00080
|
|
33 3 H 1S -0.14085 -0.10838 0.00000 -0.05195 -0.05202
|
|
34 2S -0.08552 -0.05813 0.00000 -0.03154 -0.03400
|
|
35 3S -0.01441 -0.00767 0.00000 -0.00532 -0.00439
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00368 -0.00864 0.00000 -0.00136 -0.00371
|
|
38 4PZ -0.00760 0.00104 0.00000 -0.00280 0.00196
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00950 -0.00508 0.00000 -0.00350 -0.00249
|
|
41 5PZ -0.00644 -0.00097 0.00000 -0.00238 -0.00080
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00023
|
|
13 7PZ 0.00000 0.00000 0.00183
|
|
14 8D 0 0.00000 0.00000 -0.00101 0.00064
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00069 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00032 -0.00025 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00116 0.00062 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 -0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.00486 -0.00575 0.00556 0.00000
|
|
25 2S 0.00000 -0.00295 -0.00421 0.00291 0.00000
|
|
26 3S 0.00000 -0.00050 -0.00054 0.00038 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00013 0.00038 -0.00045 0.00000
|
|
29 4PZ 0.00000 -0.00026 0.00032 -0.00004 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00033 0.00028 -0.00026 0.00000
|
|
32 5PZ 0.00000 -0.00022 -0.00011 0.00005 0.00000
|
|
33 3 H 1S 0.00000 0.00486 -0.00575 0.00556 0.00000
|
|
34 2S 0.00000 0.00295 -0.00421 0.00291 0.00000
|
|
35 3S 0.00000 0.00050 -0.00054 0.00038 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 0.00013 -0.00038 0.00045 0.00000
|
|
38 4PZ 0.00000 0.00026 0.00032 -0.00004 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00033 -0.00028 0.00026 0.00000
|
|
41 5PZ 0.00000 0.00022 -0.00011 0.00005 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00205
|
|
17 8D+2 0.00000 0.00012
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00019 0.00000 0.00074
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.01448 -0.00302 0.00000 0.00311 0.00000
|
|
25 2S -0.00879 -0.00124 0.00000 0.00254 0.00000
|
|
26 3S -0.00148 -0.00017 0.00000 0.00032 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00038 0.00027 0.00000 -0.00019 0.00000
|
|
29 4PZ -0.00078 -0.00006 0.00000 -0.00024 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00098 0.00014 0.00000 -0.00016 0.00000
|
|
32 5PZ -0.00066 -0.00001 0.00000 0.00008 0.00000
|
|
33 3 H 1S 0.01448 -0.00302 0.00000 0.00311 0.00000
|
|
34 2S 0.00879 -0.00124 0.00000 0.00254 0.00000
|
|
35 3S 0.00148 -0.00017 0.00000 0.00032 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00038 -0.00027 0.00000 0.00019 0.00000
|
|
38 4PZ 0.00078 -0.00006 0.00000 -0.00024 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00098 -0.00014 0.00000 0.00016 0.00000
|
|
41 5PZ 0.00066 -0.00001 0.00000 0.00008 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 2 H 1S 0.00004 -0.00025 0.00000 0.18648
|
|
25 2S 0.00002 -0.00005 0.00000 0.09123 0.05136
|
|
26 3S 0.00000 -0.00001 0.00000 0.01455 0.00818
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00003 0.00000 -0.01052 -0.00409
|
|
29 4PZ 0.00000 -0.00002 0.00000 0.00849 0.00355
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00001 0.00000 -0.01064 -0.00556
|
|
32 5PZ 0.00000 0.00001 0.00000 0.00451 0.00300
|
|
33 3 H 1S -0.00004 -0.00025 0.00000 -0.01796 -0.03290
|
|
34 2S -0.00002 -0.00005 0.00000 -0.03290 -0.02401
|
|
35 3S 0.00000 -0.00001 0.00000 -0.00637 -0.00452
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 -0.00003 0.00000 0.00518 0.00084
|
|
38 4PZ 0.00000 -0.00002 0.00000 -0.00254 -0.00314
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 -0.00001 0.00000 -0.00314 -0.00282
|
|
41 5PZ 0.00000 0.00001 0.00000 -0.00484 -0.00267
|
|
26 27 28 29 30
|
|
26 3S 0.00132
|
|
27 4PX 0.00000 0.00000
|
|
28 4PY -0.00062 0.00000 0.00082
|
|
29 4PZ 0.00061 0.00000 -0.00048 0.00060
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00090 0.00000 0.00052 -0.00049 0.00000
|
|
32 5PZ 0.00050 0.00000 -0.00009 0.00020 0.00000
|
|
33 3 H 1S -0.00637 0.00000 -0.00518 -0.00254 0.00000
|
|
34 2S -0.00452 0.00000 -0.00084 -0.00314 0.00000
|
|
35 3S -0.00082 0.00000 -0.00008 -0.00052 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00008 0.00000 -0.00068 0.00019 0.00000
|
|
38 4PZ -0.00052 0.00000 -0.00019 0.00000 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00052 0.00000 -0.00016 -0.00025 0.00000
|
|
41 5PZ -0.00046 0.00000 0.00015 -0.00031 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00064
|
|
32 5PZ -0.00032 0.00023
|
|
33 3 H 1S 0.00314 -0.00484 0.18648
|
|
34 2S 0.00282 -0.00267 0.09123 0.05136
|
|
35 3S 0.00052 -0.00046 0.01455 0.00818 0.00132
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00016 -0.00015 0.01052 0.00409 0.00062
|
|
38 4PZ 0.00025 -0.00031 0.00849 0.00355 0.00061
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00029 -0.00031 0.01064 0.00556 0.00090
|
|
41 5PZ 0.00031 -0.00020 0.00451 0.00300 0.00050
|
|
36 37 38 39 40
|
|
36 4PX 0.00000
|
|
37 4PY 0.00000 0.00082
|
|
38 4PZ 0.00000 0.00048 0.00060
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00052 0.00049 0.00000 0.00064
|
|
41 5PZ 0.00000 0.00009 0.00020 0.00000 0.00032
|
|
41
|
|
41 5PZ 0.00023
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03686
|
|
2 2S -0.07271 0.20167
|
|
3 3S -0.11261 0.20197 0.25439
|
|
4 4S -0.01126 0.01233 0.03383 0.00971
|
|
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 -0.02570 0.05763 0.16930 0.05032 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 -0.02230 0.06935 0.13414 0.03142 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 -0.00333 0.01071 0.01869 0.00401 0.00000
|
|
14 8D 0 0.00149 -0.00243 -0.00803 -0.00249 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 -0.00053 -0.00105 0.00137 0.00094 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00294 -0.00753 -0.01236 -0.00248 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 0.00155 -0.00033 -0.00027 0.00002 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000
|
|
25 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000
|
|
26 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00424 -0.00745 -0.00263 0.00159 0.00000
|
|
29 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00150 -0.00254 0.00018 0.00097 0.00000
|
|
32 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000
|
|
33 3 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000
|
|
34 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000
|
|
35 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00424 0.00745 0.00263 -0.00159 0.00000
|
|
38 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00150 0.00254 -0.00018 -0.00097 0.00000
|
|
41 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.19408
|
|
7 5PZ 0.00000 0.26195
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.07158 0.00000 0.00000 0.02640
|
|
10 6PZ 0.00000 0.16260 0.00000 0.00000 0.10692
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.00670 0.00000 0.00000 -0.00247 0.00000
|
|
13 7PZ 0.00000 0.02066 0.00000 0.00000 0.01393
|
|
14 8D 0 0.00000 -0.01298 0.00000 0.00000 -0.00798
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.01996 0.00000 0.00000 -0.00736 0.00000
|
|
17 8D+2 0.00000 0.00495 0.00000 0.00000 0.00269
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01274 0.00000 0.00000 -0.00875
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00006 0.00000 0.00000 0.00002 0.00000
|
|
22 9D+2 0.00000 0.00017 0.00000 0.00000 0.00005
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.14085 -0.10838 0.00000 0.05195 -0.05202
|
|
25 2S 0.08552 -0.05813 0.00000 0.03154 -0.03400
|
|
26 3S 0.01441 -0.00767 0.00000 0.00532 -0.00439
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY -0.00368 0.00864 0.00000 -0.00136 0.00371
|
|
29 4PZ 0.00760 0.00104 0.00000 0.00280 0.00196
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00950 0.00508 0.00000 -0.00350 0.00249
|
|
32 5PZ 0.00644 -0.00097 0.00000 0.00238 -0.00080
|
|
33 3 H 1S -0.14085 -0.10838 0.00000 -0.05195 -0.05202
|
|
34 2S -0.08552 -0.05813 0.00000 -0.03154 -0.03400
|
|
35 3S -0.01441 -0.00767 0.00000 -0.00532 -0.00439
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00368 -0.00864 0.00000 -0.00136 -0.00371
|
|
38 4PZ -0.00760 0.00104 0.00000 -0.00280 0.00196
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00950 -0.00508 0.00000 -0.00350 -0.00249
|
|
41 5PZ -0.00644 -0.00097 0.00000 -0.00238 -0.00080
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00023
|
|
13 7PZ 0.00000 0.00000 0.00183
|
|
14 8D 0 0.00000 0.00000 -0.00101 0.00064
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00069 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00032 -0.00025 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00116 0.00062 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 -0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.00486 -0.00575 0.00556 0.00000
|
|
25 2S 0.00000 -0.00295 -0.00421 0.00291 0.00000
|
|
26 3S 0.00000 -0.00050 -0.00054 0.00038 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00013 0.00038 -0.00045 0.00000
|
|
29 4PZ 0.00000 -0.00026 0.00032 -0.00004 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00033 0.00028 -0.00026 0.00000
|
|
32 5PZ 0.00000 -0.00022 -0.00011 0.00005 0.00000
|
|
33 3 H 1S 0.00000 0.00486 -0.00575 0.00556 0.00000
|
|
34 2S 0.00000 0.00295 -0.00421 0.00291 0.00000
|
|
35 3S 0.00000 0.00050 -0.00054 0.00038 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 0.00013 -0.00038 0.00045 0.00000
|
|
38 4PZ 0.00000 0.00026 0.00032 -0.00004 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00033 -0.00028 0.00026 0.00000
|
|
41 5PZ 0.00000 0.00022 -0.00011 0.00005 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00205
|
|
17 8D+2 0.00000 0.00012
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00019 0.00000 0.00074
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.01448 -0.00302 0.00000 0.00311 0.00000
|
|
25 2S -0.00879 -0.00124 0.00000 0.00254 0.00000
|
|
26 3S -0.00148 -0.00017 0.00000 0.00032 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00038 0.00027 0.00000 -0.00019 0.00000
|
|
29 4PZ -0.00078 -0.00006 0.00000 -0.00024 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00098 0.00014 0.00000 -0.00016 0.00000
|
|
32 5PZ -0.00066 -0.00001 0.00000 0.00008 0.00000
|
|
33 3 H 1S 0.01448 -0.00302 0.00000 0.00311 0.00000
|
|
34 2S 0.00879 -0.00124 0.00000 0.00254 0.00000
|
|
35 3S 0.00148 -0.00017 0.00000 0.00032 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00038 -0.00027 0.00000 0.00019 0.00000
|
|
38 4PZ 0.00078 -0.00006 0.00000 -0.00024 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00098 -0.00014 0.00000 0.00016 0.00000
|
|
41 5PZ 0.00066 -0.00001 0.00000 0.00008 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 2 H 1S 0.00004 -0.00025 0.00000 0.18648
|
|
25 2S 0.00002 -0.00005 0.00000 0.09123 0.05136
|
|
26 3S 0.00000 -0.00001 0.00000 0.01455 0.00818
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00003 0.00000 -0.01052 -0.00409
|
|
29 4PZ 0.00000 -0.00002 0.00000 0.00849 0.00355
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00001 0.00000 -0.01064 -0.00556
|
|
32 5PZ 0.00000 0.00001 0.00000 0.00451 0.00300
|
|
33 3 H 1S -0.00004 -0.00025 0.00000 -0.01796 -0.03290
|
|
34 2S -0.00002 -0.00005 0.00000 -0.03290 -0.02401
|
|
35 3S 0.00000 -0.00001 0.00000 -0.00637 -0.00452
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 -0.00003 0.00000 0.00518 0.00084
|
|
38 4PZ 0.00000 -0.00002 0.00000 -0.00254 -0.00314
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 -0.00001 0.00000 -0.00314 -0.00282
|
|
41 5PZ 0.00000 0.00001 0.00000 -0.00484 -0.00267
|
|
26 27 28 29 30
|
|
26 3S 0.00132
|
|
27 4PX 0.00000 0.00000
|
|
28 4PY -0.00062 0.00000 0.00082
|
|
29 4PZ 0.00061 0.00000 -0.00048 0.00060
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00090 0.00000 0.00052 -0.00049 0.00000
|
|
32 5PZ 0.00050 0.00000 -0.00009 0.00020 0.00000
|
|
33 3 H 1S -0.00637 0.00000 -0.00518 -0.00254 0.00000
|
|
34 2S -0.00452 0.00000 -0.00084 -0.00314 0.00000
|
|
35 3S -0.00082 0.00000 -0.00008 -0.00052 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00008 0.00000 -0.00068 0.00019 0.00000
|
|
38 4PZ -0.00052 0.00000 -0.00019 0.00000 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00052 0.00000 -0.00016 -0.00025 0.00000
|
|
41 5PZ -0.00046 0.00000 0.00015 -0.00031 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00064
|
|
32 5PZ -0.00032 0.00023
|
|
33 3 H 1S 0.00314 -0.00484 0.18648
|
|
34 2S 0.00282 -0.00267 0.09123 0.05136
|
|
35 3S 0.00052 -0.00046 0.01455 0.00818 0.00132
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00016 -0.00015 0.01052 0.00409 0.00062
|
|
38 4PZ 0.00025 -0.00031 0.00849 0.00355 0.00061
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00029 -0.00031 0.01064 0.00556 0.00090
|
|
41 5PZ 0.00031 -0.00020 0.00451 0.00300 0.00050
|
|
36 37 38 39 40
|
|
36 4PX 0.00000
|
|
37 4PY 0.00000 0.00082
|
|
38 4PZ 0.00000 0.00048 0.00060
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00052 0.00049 0.00000 0.00064
|
|
41 5PZ 0.00000 0.00009 0.00020 0.00000 0.00032
|
|
41
|
|
41 5PZ 0.00023
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.07372
|
|
2 2S -0.02998 0.40333
|
|
3 3S -0.04045 0.32333 0.50878
|
|
4 4S -0.00168 0.01048 0.05190 0.01942
|
|
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 0.00000
|
|
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 -0.00287 0.03999 0.00488 -0.01357 0.00000
|
|
25 2S 0.00193 -0.00127 -0.04053 -0.01624 0.00000
|
|
26 3S 0.00009 0.00019 -0.00357 -0.00260 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY -0.00058 0.00443 0.00098 -0.00014 0.00000
|
|
29 4PZ -0.00046 0.00384 0.00226 0.00002 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00031 0.00224 -0.00017 -0.00040 0.00000
|
|
32 5PZ 0.00051 -0.00104 -0.00135 -0.00007 0.00000
|
|
33 3 H 1S -0.00287 0.03999 0.00488 -0.01357 0.00000
|
|
34 2S 0.00193 -0.00127 -0.04053 -0.01624 0.00000
|
|
35 3S 0.00009 0.00019 -0.00357 -0.00260 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00058 0.00443 0.00098 -0.00014 0.00000
|
|
38 4PZ -0.00046 0.00384 0.00226 0.00002 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00031 0.00224 -0.00017 -0.00040 0.00000
|
|
41 5PZ 0.00051 -0.00104 -0.00135 -0.00007 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.38816
|
|
7 5PZ 0.00000 0.52389
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.07599 0.00000 0.00000 0.05281
|
|
10 6PZ 0.00000 0.17260 0.00000 0.00000 0.21385
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.00204 0.00000 0.00000 -0.00297 0.00000
|
|
13 7PZ 0.00000 0.00629 0.00000 0.00000 0.01671
|
|
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 0.08179 0.05294 0.00000 0.04481 0.03775
|
|
25 2S 0.02747 0.01571 0.00000 0.02596 0.02354
|
|
26 3S 0.00077 0.00034 0.00000 0.00125 0.00087
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00114 0.00525 0.00000 -0.00026 0.00116
|
|
29 4PZ 0.00462 -0.00010 0.00000 0.00088 0.00060
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00231 0.00154 0.00000 -0.00312 0.00115
|
|
32 5PZ 0.00195 -0.00034 0.00000 0.00110 -0.00084
|
|
33 3 H 1S 0.08179 0.05294 0.00000 0.04481 0.03775
|
|
34 2S 0.02747 0.01571 0.00000 0.02596 0.02354
|
|
35 3S 0.00077 0.00034 0.00000 0.00125 0.00087
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00114 0.00525 0.00000 -0.00026 0.00116
|
|
38 4PZ 0.00462 -0.00010 0.00000 0.00088 0.00060
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00231 0.00154 0.00000 -0.00312 0.00115
|
|
41 5PZ 0.00195 -0.00034 0.00000 0.00110 -0.00084
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00046
|
|
13 7PZ 0.00000 0.00000 0.00366
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00129
|
|
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 0.00063 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 -0.00183 0.00182 0.00054 0.00000
|
|
25 2S 0.00000 -0.00202 0.00243 0.00006 0.00000
|
|
26 3S 0.00000 -0.00025 0.00023 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00002 0.00001 0.00023 0.00000
|
|
29 4PZ 0.00000 -0.00001 0.00006 0.00002 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00030 0.00004 0.00006 0.00000
|
|
32 5PZ 0.00000 -0.00003 -0.00011 -0.00001 0.00000
|
|
33 3 H 1S 0.00000 -0.00183 0.00182 0.00054 0.00000
|
|
34 2S 0.00000 -0.00202 0.00243 0.00006 0.00000
|
|
35 3S 0.00000 -0.00025 0.00023 0.00000 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 0.00002 0.00001 0.00023 0.00000
|
|
38 4PZ 0.00000 -0.00001 0.00006 0.00002 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00030 0.00004 0.00006 0.00000
|
|
41 5PZ 0.00000 -0.00003 -0.00011 -0.00001 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00410
|
|
17 8D+2 0.00000 0.00024
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00148
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00986 0.00122 0.00000 0.00031 0.00000
|
|
25 2S 0.00122 0.00010 0.00000 0.00014 0.00000
|
|
26 3S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00013 -0.00003 0.00000 0.00007 0.00000
|
|
29 4PZ 0.00008 0.00003 0.00000 0.00013 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00012 -0.00003 0.00000 0.00008 0.00000
|
|
32 5PZ -0.00013 0.00000 0.00000 -0.00006 0.00000
|
|
33 3 H 1S 0.00986 0.00122 0.00000 0.00031 0.00000
|
|
34 2S 0.00122 0.00010 0.00000 0.00014 0.00000
|
|
35 3S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00013 -0.00003 0.00000 0.00007 0.00000
|
|
38 4PZ 0.00008 0.00003 0.00000 0.00013 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00012 -0.00003 0.00000 0.00008 0.00000
|
|
41 5PZ -0.00013 0.00000 0.00000 -0.00006 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00001
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.00003 0.00010 0.00000 0.37296
|
|
25 2S -0.00001 0.00001 0.00000 0.12496 0.10272
|
|
26 3S 0.00000 0.00000 0.00000 0.00884 0.01158
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.00003 0.00010 0.00000 -0.00254 -0.01622
|
|
34 2S -0.00001 0.00001 0.00000 -0.01622 -0.02538
|
|
35 3S 0.00000 0.00000 0.00000 -0.00289 -0.00498
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 -0.00001 0.00000 0.00098 0.00026
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 -0.00001 0.00000 -0.00275 -0.00319
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00263
|
|
27 4PX 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00164
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00119
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
33 3 H 1S -0.00289 0.00000 0.00098 0.00000 0.00000
|
|
34 2S -0.00498 0.00000 0.00026 0.00000 0.00000
|
|
35 3S -0.00141 0.00000 0.00001 0.00000 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00001 0.00000 0.00020 0.00000 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00022 0.00000 0.00007 0.00000 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00128
|
|
32 5PZ 0.00000 0.00046
|
|
33 3 H 1S -0.00275 0.00000 0.37296
|
|
34 2S -0.00319 0.00000 0.12496 0.10272
|
|
35 3S -0.00022 0.00000 0.00884 0.01158 0.00263
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
38 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
41 5PZ 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PX 0.00000
|
|
37 4PY 0.00000 0.00164
|
|
38 4PZ 0.00000 0.00000 0.00119
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00049 0.00000 0.00000 0.00128
|
|
41 5PZ 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
41
|
|
41 5PZ 0.00046
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99947 0.99974 0.99974 0.00000
|
|
2 2S 0.80394 0.40197 0.40197 0.00000
|
|
3 3S 0.76857 0.38429 0.38429 0.00000
|
|
4 4S 0.01410 0.00705 0.00705 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.69296 0.34648 0.34648 0.00000
|
|
7 5PZ 0.85347 0.42674 0.42674 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.26706 0.13353 0.13353 0.00000
|
|
10 6PZ 0.53161 0.26580 0.26580 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.01219 -0.00610 -0.00610 0.00000
|
|
13 7PZ 0.03562 0.01781 0.01781 0.00000
|
|
14 8D 0 0.00369 0.00184 0.00184 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.02620 0.01310 0.01310 0.00000
|
|
17 8D+2 0.00281 0.00141 0.00141 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00345 0.00173 0.00173 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.00008 -0.00004 -0.00004 0.00000
|
|
22 9D+2 0.00022 0.00011 0.00011 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.74105 0.37053 0.37053 0.00000
|
|
25 2S 0.22822 0.11411 0.11411 0.00000
|
|
26 3S 0.01089 0.00545 0.00545 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.01606 0.00803 0.00803 0.00000
|
|
29 4PZ 0.01325 0.00663 0.00663 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00488 -0.00244 -0.00244 0.00000
|
|
32 5PZ -0.00005 -0.00002 -0.00002 0.00000
|
|
33 3 H 1S 0.74105 0.37053 0.37053 0.00000
|
|
34 2S 0.22822 0.11411 0.11411 0.00000
|
|
35 3S 0.01089 0.00545 0.00545 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.01606 0.00803 0.00803 0.00000
|
|
38 4PZ 0.01325 0.00663 0.00663 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00488 -0.00244 -0.00244 0.00000
|
|
41 5PZ -0.00005 -0.00002 -0.00002 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 5.356806 0.317046 0.317046
|
|
2 H 0.317046 0.774983 -0.087477
|
|
3 H 0.317046 -0.087477 0.774983
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.009103 0.000000
|
|
2 H -0.004552 0.000000
|
|
3 H -0.004552 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 25.3712
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.8945 Tot= 1.8945
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.4152 YY= -7.2957 ZZ= -9.6523
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3725 YY= 0.4920 ZZ= -1.8646
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5525 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.7649 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.5752 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.2826 YYYY= -14.9617 ZZZZ= -19.1034 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.7924 XXZZ= -4.2441 YYZZ= -5.3178
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.989546625603D+00 E-N=-1.022250634564D+02 KE= 3.878493632416D+01
|
|
Symmetry A1 KE= 3.686032083956D+01
|
|
Symmetry A2 KE= 4.480098649291D-35
|
|
Symmetry B1 KE= 7.005882536861D-33
|
|
Symmetry B2 KE= 1.924615484602D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.304744 16.041361
|
|
2 (A1)--O -0.892425 1.254896
|
|
3 (B2)--O -0.557297 0.962308
|
|
4 (A1)--O -0.399003 1.133904
|
|
5 (B1)--V 0.025668 0.473391
|
|
6 (A1)--V 0.035377 0.080704
|
|
7 (B2)--V 0.060315 0.086948
|
|
8 (A1)--V 0.118712 0.183832
|
|
9 (B2)--V 0.151043 0.168931
|
|
10 (B1)--V 0.151692 0.541779
|
|
11 (A1)--V 0.178607 0.339208
|
|
12 (B2)--V 0.287769 0.676283
|
|
13 (A1)--V 0.302022 0.559660
|
|
14 (A1)--V 0.342937 0.508688
|
|
15 (A2)--V 0.365427 0.444896
|
|
16 (B1)--V 0.387506 0.523355
|
|
17 (B2)--V 0.451435 0.580675
|
|
18 (A1)--V 0.507753 0.716611
|
|
19 (B2)--V 0.548338 0.608888
|
|
20 (A1)--V 0.573032 0.849412
|
|
21 (B1)--V 0.573436 0.743229
|
|
22 (B2)--V 0.608701 0.753439
|
|
23 (A2)--V 0.611971 0.655230
|
|
24 (A1)--V 0.651141 0.793291
|
|
25 (B2)--V 0.919069 2.056073
|
|
26 (B1)--V 0.919338 2.246265
|
|
27 (A1)--V 0.939615 2.153034
|
|
28 (A1)--V 0.986790 1.886638
|
|
29 (B2)--V 1.332007 2.015348
|
|
30 (A2)--V 1.516851 2.007160
|
|
31 (A1)--V 1.573302 2.048959
|
|
32 (B1)--V 1.579900 2.077598
|
|
33 (A1)--V 1.684695 2.281773
|
|
34 (B2)--V 1.965812 2.379467
|
|
35 (A1)--V 2.063534 2.787695
|
|
36 (B1)--V 2.130651 2.608750
|
|
37 (A2)--V 2.164725 2.605921
|
|
38 (B2)--V 2.167208 2.943692
|
|
39 (A1)--V 2.385694 2.844401
|
|
40 (A1)--V 2.682853 4.098083
|
|
41 (B2)--V 2.782387 4.145710
|
|
Total kinetic energy from orbitals= 3.878493632416D+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
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 14:54:11 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H2\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\C\H,1,1.11792921\H,1,1.11792921,2,99.85526193\\Version=ES64
|
|
L-G09RevD.01\State=1-A1\HF=-38.8839863\MP2=-39.0020846\MP3=-39.0231555
|
|
\PUHF=-38.8839863\PMP2-0=-39.0020846\MP4SDQ=-39.0272446\CCSD=-39.02983
|
|
94\CCSD(T)=-39.0334427\RMSD=1.800e-09\PG=C02V [C2(C1),SGV(H2)]\\@
|
|
|
|
|
|
... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON
|
|
AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES
|
|
TO DISCLOSE.
|
|
-- CHARLES DUTTON (1882)
|
|
Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds.
|
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 14:54:11 2019.
|